data_-181.055_quin_opt_4_598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 29.5647 _cell_length_b 4.1098 _cell_length_c 5.7458 _cell_angle_alpha 90.0 _cell_angle_beta 86.1018 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.708584970 0.625941390 0.440662390 C2 C 0.625442070 0.698336750 0.538288910 C3 C 0.710726530 0.437731780 0.646664200 C4 C 0.747804260 0.678824990 0.296999410 C5 C 0.629873850 0.508834800 0.741016890 C6 C 0.665025210 0.767487380 0.375886880 C7 C 0.591456330 0.446531770 0.893299410 C8 C 0.544878700 0.759573800 0.642536330 C9 C 0.549661010 0.570898900 0.843637330 C10 C 0.582537380 0.821288000 0.492667750 C11 C 0.791414980 0.360386550 0.559337380 C12 C 0.874557890 0.287991330 0.461710950 C13 C 0.789273430 0.548596310 0.353335660 C14 C 0.752195710 0.307502790 0.703000320 C15 C 0.870126110 0.477493280 0.258982960 C16 C 0.834974760 0.218840410 0.624112850 C17 C 0.908543610 0.539796470 0.106700490 C18 C 0.955121260 0.226754580 0.357463650 C19 C 0.950338950 0.415429480 0.156362650 C20 C 0.917462580 0.165040380 0.507332230 N1 N 0.671650110 0.386370050 0.788476570 N2 N 0.828349880 0.599957890 0.211523240 O1 O 0.662520690 0.931553850 0.197639240 O2 O 0.837479290 0.054774380 0.802360700 H1 H 0.673978600 0.251289990 0.933855090 H2 H 0.744670030 0.824263220 0.141081420 H3 H 0.594927750 0.300878360 1.048982720 H4 H 0.511915000 0.855452800 0.605892030 H5 H 0.520283540 0.521258180 0.962199090 H6 H 0.580400150 0.965600090 0.335687060 H7 H 0.826021340 0.735037950 0.066144680 H8 H 0.755329940 0.162064580 0.858918310 H9 H 0.905072240 0.685449870 -0.048982790 H10 H 0.988084980 0.130875720 0.394108040 H11 H 0.979716470 0.465070190 0.037800930 H12 H 0.919599830 0.020728140 0.664312880 #END data_-180.781_quin_opt_4_355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.2106 _cell_length_b 4.4056 _cell_length_c 14.283 _cell_angle_alpha 90.0 _cell_angle_beta 120.6777 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236536920 0.817227360 0.918414210 C2 C 0.102051970 1.126300110 0.754242800 C3 C 0.136696270 0.716854700 0.922327690 C4 C 0.348302360 0.714530720 0.995978740 C5 C 0.006234050 1.017820730 0.762701150 C6 C 0.223513070 1.030546960 0.832580080 C7 C -0.108999510 1.113153860 0.686683810 C8 C -0.033087330 1.421269510 0.595115200 C9 C -0.127728770 1.312063690 0.604273140 C10 C 0.080182070 1.328174120 0.669645370 C11 C 0.263463130 0.413241280 1.081585740 C12 C 0.397948090 0.104168620 1.245757230 C13 C 0.363303790 0.513614030 1.077672340 C14 C 0.151697700 0.515937720 1.004021250 C15 C 0.493766010 0.212648000 1.237298880 C16 C 0.276487000 0.199921480 1.167419910 C17 C 0.608999550 0.117315080 1.313316180 C18 C 0.533087380 -0.190800490 1.404884860 C19 C 0.627728830 -0.081594670 1.395726930 C20 C 0.419817990 -0.097705100 1.330354700 N1 N 0.026018360 0.819883320 0.845065120 N2 N 0.473981730 0.410585200 1.154934940 O1 O 0.309221690 1.120127010 0.827904100 O2 O 0.190778390 0.110341810 1.172096000 H1 H -0.043704110 0.745018590 0.849355310 H2 H 0.422314860 0.796980320 0.990041060 H3 H -0.182511000 1.029562630 0.693314080 H4 H -0.049101880 1.577068570 0.530120310 H5 H -0.216911000 1.383936920 0.546126920 H6 H 0.155727980 1.406736600 0.665656560 H7 H 0.543704150 0.485450050 1.150644640 H8 H 0.077685210 0.433488120 1.009958920 H9 H 0.682511090 0.200906180 1.306686020 H10 H 0.549101950 -0.346599460 1.469879830 H11 H 0.716911100 -0.153468010 1.453873250 H12 H 0.344272100 -0.176267790 1.334343540 #END data_-180.508_quin_opt_5_3362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 11.9426 _cell_length_b 4.4083 _cell_length_c 30.0934 _cell_angle_alpha 90.0 _cell_angle_beta 72.5713 _cell_angle_gamma 111.6617 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267385790 0.777974860 0.648782640 C2 C 0.302874040 0.652798570 0.565807010 C3 C 0.371078850 0.694616700 0.649180390 C4 C 0.201748280 0.877690740 0.688733270 C5 C 0.405231680 0.573007370 0.568498900 C6 C 0.227815790 0.760514550 0.606277990 C7 C 0.475387160 0.470650790 0.529265060 C8 C 0.342206190 0.527698230 0.485319360 C9 C 0.443787870 0.448907610 0.488372150 C10 C 0.273098500 0.628203080 0.523785440 C11 C 0.340524420 0.813333970 0.729635300 C12 C 0.305036120 0.938510060 0.812610940 C13 C 0.236831320 0.896691930 0.729237570 C14 C 0.406161960 0.713618230 0.689684690 C15 C 0.202678490 1.018301260 0.809919060 C16 C 0.380094460 0.830794410 0.772139970 C17 C 0.132522970 1.120657700 0.849152880 C18 C 0.265703900 1.063610070 0.893098600 C19 C 0.164122210 1.142400690 0.890045810 C20 C 0.334811580 0.963105230 0.854632520 N1 N 0.435759870 0.595716390 0.609389280 N2 N 0.172150330 0.995592380 0.769028710 O1 O 0.138000700 0.832004380 0.605289270 O2 O 0.469909420 0.759304050 0.773128710 H1 H 0.509318140 0.538196770 0.610463470 H2 H 0.122990740 0.939186090 0.686938410 H3 H 0.554001560 0.409442460 0.531399620 H4 H 0.318533280 0.509469130 0.453047280 H5 H 0.498534630 0.369835200 0.458350580 H6 H 0.194027720 0.691266150 0.522981380 H7 H 0.098592070 1.053112050 0.767954460 H8 H 0.484919510 0.652122870 0.691479550 H9 H 0.053908560 1.181865970 0.847018370 H10 H 0.289376750 1.081838980 0.925370710 H11 H 0.109375440 1.221473040 0.920067430 H12 H 0.413882390 0.900042280 0.855436600 C21 C 0.340524260 1.351113330 0.229635360 C22 C 0.305036000 1.154960530 0.312610980 C23 C 0.236831210 1.060369070 0.229237600 C24 C 0.406161780 1.582104220 0.189684720 C25 C 0.202678370 0.870454060 0.309919090 C26 C 0.380094260 1.412793020 0.272140010 C27 C 0.132522880 0.627786520 0.349152930 C28 C 0.265703850 0.951195890 0.393098640 C29 C 0.164122170 0.669241910 0.390045840 C30 C 0.334811540 1.189916100 0.354632560 C31 C 0.267385640 1.240195190 0.148782690 C32 C 0.302873960 1.436347900 0.065807050 C33 C 0.371078750 1.530939360 0.149180420 C34 C 0.201748100 1.009204370 0.188733300 C35 C 0.405231590 1.720854360 0.068498940 C36 C 0.227815610 1.178515570 0.106278020 C37 C 0.475387110 1.963521840 0.029265120 C38 C 0.342206190 1.640112360 -0.014680610 C39 C 0.443787870 1.922066350 -0.011627820 C40 C 0.273098500 1.401392150 0.023785470 N3 N 0.172150180 0.832106700 0.269028720 N4 N 0.435759740 1.759201800 0.109389290 O3 O 0.469909350 1.663913030 0.273128720 O4 O 0.138000650 0.927395300 0.105289280 H13 H 0.098591910 0.627470550 0.267954520 H14 H 0.484919320 1.801114660 0.191479590 H15 H 0.053908480 0.409349400 0.347018370 H16 H 0.289376750 0.980312590 0.425370720 H17 H 0.109375410 0.480675980 0.420067410 H18 H 0.413882320 1.411120740 0.355436610 H19 H 0.509318000 1.963837980 0.110463530 H20 H 0.122990560 0.790193930 0.186938440 H21 H 0.554001520 2.181958920 0.031399630 H22 H 0.318533330 1.610995560 -0.046952720 H23 H 0.498534640 2.110632240 -0.041649440 H24 H 0.194027690 1.180187580 0.022981390 #END data_-177.732_quin_opt_5_11468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 27.0747 _cell_length_b 4.2501 _cell_length_c 60.8825 _cell_angle_alpha 45.7265 _cell_angle_beta 124.5168 _cell_angle_gamma 80.9685 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223556370 1.585382400 0.671217240 C2 C -0.049379260 3.790385520 0.508614910 C3 C 0.180322110 1.488974940 0.676247790 C4 C 0.375789660 0.563887490 0.747503000 C5 C -0.084915710 3.633276720 0.518140960 C6 C 0.108509940 2.762628920 0.585561360 C7 C -0.236859950 4.631765370 0.443443200 C8 C -0.316235420 5.925264390 0.351065960 C9 C -0.350318240 5.759071030 0.361277490 C10 C -0.167125350 4.946565460 0.424297520 C11 C 0.443313500 -0.652153840 0.834031680 C12 C 0.716249230 -2.857157640 0.996634080 C13 C 0.486547850 -0.555747050 0.829001200 C14 C 0.291080270 0.369340440 0.757745960 C15 C 0.751785670 -2.700048840 0.987108030 C16 C 0.558359990 -1.829401000 0.919687600 C17 C 0.903729860 -3.698536860 1.061805760 C18 C 0.983105430 -4.992036570 1.154183060 C19 C 1.017188250 -4.825843210 1.143971540 C20 C 0.833995360 -4.013337630 1.080951500 N1 N 0.028994230 2.506941430 0.600249640 N2 N 0.637875800 -1.573714180 0.904999390 O1 O 0.143957090 2.863486220 0.579927460 O2 O 0.522912970 -1.930259010 0.925321600 H1 H 0.000785740 2.417336950 0.605329240 H2 H 0.403990630 0.677294590 0.740737230 H3 H -0.263944870 4.509292900 0.450892490 H4 H -0.406317530 6.813864340 0.286277520 H5 H -0.467041470 6.522248980 0.304153850 H6 H -0.135712370 5.033577830 0.419465020 H7 H 0.666084130 -1.484108390 0.899919680 H8 H 0.262879290 0.255933350 0.764511730 H9 H 0.930814940 -3.576065700 1.054356560 H10 H 1.073187630 -5.880637190 1.218971570 H11 H 1.133911640 -5.589022450 1.201095280 H12 H 0.802582430 -4.100350610 1.085784040 C21 C -0.306686420 -1.012519890 -0.165968250 C22 C -0.033750790 -2.605434490 -0.003365930 C23 C -0.263452170 -1.094784890 -0.170998800 C24 C -0.458919710 -0.203833080 -0.242254010 C25 C 0.001785650 -2.643095280 -0.012891980 C26 C -0.191639990 -1.778483890 -0.080312370 C27 C 0.153729890 -3.442450290 0.061805780 C28 C 0.233105360 -4.155246950 0.154183020 C29 C 0.267188180 -4.185375460 0.143971490 C30 C 0.083995290 -3.371094610 0.080951460 C31 C -0.526443550 0.445746970 -0.328782690 C32 C -0.799379280 2.038662470 -0.491385090 C33 C -0.569677900 0.528012850 -0.323752210 C34 C -0.374210330 -0.362939630 -0.252496970 C35 C -0.834915720 2.076323250 -0.481859040 C36 C -0.641490040 1.211711180 -0.414438610 C37 C -0.986859900 2.875678050 -0.556556760 C38 C -1.066235480 3.588475600 -0.648934070 C39 C -1.100318290 3.618604100 -0.638722540 C40 C -0.917125400 2.804323260 -0.575702510 N3 N -0.112124290 -1.899437110 -0.095000660 N4 N -0.721005840 1.332665280 -0.399750390 O3 O -0.227087140 -1.719410240 -0.074678470 O4 O -0.606043030 1.152639080 -0.420072610 H13 H -0.083915810 -1.943866550 -0.100080260 H14 H -0.487120680 -0.169339500 -0.235488230 H15 H 0.180814810 -3.470106680 0.054356480 H16 H 0.323187470 -4.742580040 0.218971460 H17 H 0.383911410 -4.798116660 0.201095130 H18 H 0.052582310 -3.317906390 0.085783970 H19 H -0.749214170 1.377093640 -0.394670690 H20 H -0.346009350 -0.397433210 -0.259262750 H21 H -1.013944970 2.903335530 -0.549107570 H22 H -1.156317680 4.175809570 -0.713722580 H23 H -1.217041670 4.231346390 -0.695846280 H24 H -0.885712480 2.751135230 -0.580535050 #END data_-177.654_quin_opt_5_6509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 27.0761 _cell_length_b 4.2506 _cell_length_c 57.1556 _cell_angle_alpha 81.4462 _cell_angle_beta 12.8906 _cell_angle_gamma 80.9679 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207400560 0.454393070 0.954608080 C2 C -0.146780090 0.789522450 1.117188820 C3 C 0.166581690 0.415854390 0.949626980 C4 C 0.397908150 0.310414800 0.878250430 C5 C -0.177755260 0.741741450 1.107765920 C6 C 0.049599280 0.646588100 1.040231330 C7 C -0.367085630 0.881210280 1.182485500 C8 C -0.492199090 1.113022890 1.274633470 C9 C -0.521403420 1.063978920 1.264538590 C10 C -0.306498650 0.976335500 1.201413320 C11 C 0.508663910 0.089796650 0.791729790 C12 C 0.862844550 -0.245332960 0.629149060 C13 C 0.549482780 0.128335100 0.796710900 C14 C 0.318156470 0.233774900 0.868087370 C15 C 0.893819720 -0.197551960 0.638571960 C16 C 0.666465350 -0.102398400 0.706106460 C17 C 1.083149940 -0.337020760 0.563852460 C18 C 1.208263390 -0.568833610 0.471704490 C19 C 1.237467710 -0.519789640 0.481799380 C20 C 1.022562940 -0.432146220 0.544924650 N1 N -0.022955840 0.559422860 1.025738930 N2 N 0.739020460 -0.015233400 0.720598870 O1 O 0.082337470 0.682689830 1.045811110 O2 O 0.633726980 -0.138500580 0.700526780 H1 H -0.048309800 0.529158330 1.020490210 H2 H 0.422758290 0.345895750 0.885002010 H3 H -0.390603040 0.844229410 1.175116570 H4 H -0.614526760 1.256784560 1.339347610 H5 H -0.666656270 1.170384370 1.321646760 H6 H -0.277380040 1.007867670 1.206183980 H7 H 0.764374270 0.015031390 0.725847670 H8 H 0.293306340 0.198293950 0.861335780 H9 H 1.106667490 -0.300040160 0.571221310 H10 H 1.330591040 -0.712595520 0.406990360 H11 H 1.382720700 -0.626195360 0.424691140 H12 H 0.993444480 -0.463678410 0.540153910 C21 C 0.758663930 0.728886310 -0.208270220 C22 C 1.112844580 1.005977340 -0.370850960 C23 C 0.799482810 0.588785460 -0.203289120 C24 C 0.568156330 0.660492600 -0.131912560 C25 C 1.143819760 0.858554400 -0.361428070 C26 C 0.916465210 0.947971760 -0.293893470 C27 C 1.333150140 0.918240800 -0.436147650 C28 C 1.458263590 1.268418380 -0.528295620 C29 C 1.487467930 1.120586230 -0.518200740 C30 C 1.272563140 1.210251260 -0.455075460 C31 C 0.457400580 0.315303420 -0.045391930 C32 C 0.103219950 0.038212160 0.117188800 C33 C 0.416581710 0.455404050 -0.050373040 C34 C 0.647908030 0.383697100 -0.121749510 C35 C 0.072244770 0.185635100 0.107765910 C36 C 0.299599150 0.096217940 0.040231390 C37 C -0.117085460 0.125948740 0.182485410 C38 C -0.242198900 -0.224229060 0.274633370 C39 C -0.271403230 -0.076396920 0.264538490 C40 C -0.056498450 -0.166061950 0.201413210 N3 N 0.989020350 0.657726690 -0.279401080 N4 N 0.227044020 0.386462790 0.025739000 O3 O 0.883727010 1.071869000 -0.299473250 O4 O 0.332337530 -0.027679720 0.045811080 H13 H 1.014374310 0.555759340 -0.274152360 H14 H 0.543306190 0.772680160 -0.138664150 H15 H 1.356667560 0.804749410 -0.428778730 H16 H 1.580591260 1.426381270 -0.593009760 H17 H 1.632720790 1.164918620 -0.575308910 H18 H 1.243444520 1.319103300 -0.459846120 H19 H 0.201690210 0.488430390 0.020490200 H20 H 0.672758170 0.271509540 -0.114997930 H21 H -0.140603010 0.239439870 0.175116560 H22 H -0.364526550 -0.382192180 0.339347500 H23 H -0.416656230 -0.120729580 0.321646730 H24 H -0.027379980 -0.274914020 0.206183950 #END data_-177.012_quin_opt_4_5571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 6.2061 _cell_length_b 27.6465 _cell_length_c 4.2639 _cell_angle_alpha 87.4311 _cell_angle_beta 82.4267 _cell_angle_gamma 97.3925 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103991130 0.541506000 0.921923510 C2 C -0.010867770 0.462190230 0.691437460 C3 C 0.315835660 0.542412050 0.747666760 C4 C 0.060426780 0.579468240 1.114830190 C5 C 0.203518710 0.465269870 0.524186590 C6 C -0.072317990 0.500581820 0.901362740 C7 C 0.257804310 0.428034570 0.325090490 C8 C -0.112438000 0.385305780 0.459519080 C9 C 0.101205880 0.388722750 0.294329270 C10 C -0.166268830 0.421799920 0.655289740 C11 C 0.434827160 0.619382680 0.964550870 C12 C 0.549686150 0.698698450 1.195037110 C13 C 0.222982720 0.618476630 1.138807810 C14 C 0.478391560 0.581420480 0.771644150 C15 C 0.335299670 0.695618820 1.362287970 C16 C 0.611136340 0.660306900 0.985111600 C17 C 0.281014010 0.732854080 1.561384120 C18 C 0.651256400 0.775582860 1.426955710 C19 C 0.437612540 0.772165900 1.592145520 C20 C 0.705087240 0.739088720 1.231185050 N1 N 0.357882810 0.504583860 0.556730880 N2 N 0.180935620 0.656304860 1.329743640 O1 O -0.257280050 0.499183480 1.050965990 O2 O 0.796098510 0.661705200 0.835508760 H1 H 0.509613780 0.506052870 0.434608580 H2 H -0.103800500 0.577341980 1.244130020 H3 H 0.422614020 0.430463750 0.196774360 H4 H -0.233427340 0.354283270 0.433116570 H5 H 0.144856390 0.360246610 0.140163570 H6 H -0.328978000 0.420637150 0.787123440 H7 H 0.029204510 0.654835810 1.451865800 H8 H 0.642618840 0.583546740 0.642344320 H9 H 0.116204440 0.730424930 1.689700380 H10 H 0.772245830 0.806605370 1.453358390 H11 H 0.393962160 0.800642070 1.746311360 H12 H 0.867796460 0.740251530 1.099351310 C21 C 0.390363880 0.041906090 0.492460610 C22 C 0.415154770 -0.037392470 0.782967700 C23 C 0.180021780 0.042056070 0.669038210 C24 C 0.476816320 0.080213720 0.269419190 C25 C 0.204736480 -0.035067070 0.950886120 C26 C 0.519937650 0.001411030 0.542318700 C27 C 0.108411110 -0.072682770 1.179704750 C28 C 0.429441690 -0.114295510 1.073206420 C29 C 0.220145990 -0.111628400 1.238791000 C30 C 0.524473390 -0.077426220 0.848296040 C31 C 0.148455020 0.118982630 0.394014750 C32 C 0.123664030 0.198281190 0.103507490 C33 C 0.358797030 0.118832650 0.217436970 C34 C 0.062002570 0.080675040 0.617056190 C35 C 0.334082330 0.195955790 -0.064410940 C36 C 0.018881230 0.159477730 0.344156680 C37 C 0.430407710 0.233571450 -0.293229580 C38 C 0.109377050 0.275184190 -0.186731430 C39 C 0.318672730 0.272517090 -0.352316000 C40 C 0.014345340 0.238314900 0.038178960 N3 N 0.095234020 0.003888700 0.889983100 N4 N 0.443584780 0.157000050 -0.003507900 O3 O 0.702900560 0.000669760 0.391161170 O4 O -0.164081840 0.160218960 0.495313840 H13 H -0.054488010 0.004819770 1.013129430 H14 H 0.638266130 0.078666550 0.139427190 H15 H -0.053278200 -0.070833090 1.308486090 H16 H 0.515032950 -0.145038310 1.121998340 H17 H 0.144350570 -0.140403200 1.415717720 H18 H 0.685500470 -0.078010670 0.715042660 H19 H 0.593306910 0.156068950 -0.126654070 H20 H -0.099447250 0.082222200 0.747048180 H21 H 0.592096920 0.231721810 -0.422011090 H22 H 0.023785690 0.305926990 -0.235523530 H23 H 0.394468060 0.301291910 -0.529242890 H24 H -0.146681750 0.238899380 0.171432350 #END data_-176.843_quin_opt_15_20306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 53.2122 _cell_length_b 7.0658 _cell_length_c 9.0923 _cell_angle_alpha 113.3441 _cell_angle_beta 106.3696 _cell_angle_gamma 67.5122 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356711980 0.980881150 0.391324900 C2 C 0.316602790 0.992249040 0.167329710 C3 C 0.354457480 0.787304280 0.391592770 C4 C 0.377180610 1.065878980 0.499515360 C5 C 0.315453580 0.799009640 0.173824160 C6 C 0.337524960 1.094303990 0.277033770 C7 C 0.295229630 0.704932450 0.067500930 C8 C 0.277599930 0.994144580 -0.050036690 C9 C 0.276636740 0.802011790 -0.042555240 C10 C 0.297428360 1.086981360 0.054227450 C11 C 0.393288030 0.769118640 0.608674780 C12 C 0.433397220 0.757750800 0.832670090 C13 C 0.395542520 0.962695560 0.608407030 C14 C 0.372819420 0.684120730 0.500484360 C15 C 0.434546420 0.950990200 0.826175640 C16 C 0.412475070 0.655695720 0.722965950 C17 C 0.454770360 1.045067470 0.932498830 C18 C 0.472400050 0.755855390 1.050036560 C19 C 0.473363240 0.947988180 1.042555110 C20 C 0.452571620 0.663018610 0.945772410 N1 N 0.334077360 0.703933090 0.283864230 N2 N 0.415922670 1.046066670 0.716135600 O1 O 0.339175290 1.262576430 0.275058520 O2 O 0.410824710 0.487423460 0.724941380 H1 H 0.332899030 0.565904610 0.286071690 H2 H 0.378181000 1.214295950 0.495300990 H3 H 0.294378500 0.556454710 0.072670430 H4 H 0.262893750 1.068399390 -0.136893140 H5 H 0.261143750 0.728046750 -0.123940440 H6 H 0.298915900 1.235064070 0.052659270 H7 H 0.417100980 1.184095180 0.713927990 H8 H 0.371819030 0.535703750 0.504698720 H9 H 0.455621500 1.193545180 0.927329470 H10 H 0.487106220 0.681600640 1.136893110 H11 H 0.488856250 1.021953190 1.123940450 H12 H 0.451084100 0.514935820 0.947340640 C21 C 0.145632030 0.211519590 0.107572920 C22 C 0.185563410 0.184827570 0.331603390 C23 C 0.143196310 0.019433290 0.109465110 C24 C 0.127443560 0.314353080 -0.001645090 C25 C 0.182041780 -0.005983430 0.327261340 C26 C 0.167336070 0.304706640 0.220681090 C27 C 0.199770720 -0.117398220 0.434711480 C28 C 0.224174590 0.150043130 0.549104970 C29 C 0.220495400 -0.039531810 0.543763020 C30 C 0.206806080 0.259806130 0.443729640 C31 C 0.104367950 0.038480810 -0.107572680 C32 C 0.064436570 0.065172730 -0.331603260 C33 C 0.106803680 0.230567010 -0.109464980 C34 C 0.122556410 -0.064352680 0.001645300 C35 C 0.067958210 0.255983720 -0.327261210 C36 C 0.082663890 -0.054706230 -0.220680880 C37 C 0.050229280 0.367398500 -0.434711310 C38 C 0.025825420 0.099957050 -0.549104920 C39 C 0.029504610 0.289531990 -0.543762970 C40 C 0.043193930 -0.009805940 -0.443729580 N3 N 0.161335510 -0.081798910 0.218203200 N4 N 0.088664450 0.331799220 -0.218203110 O3 O 0.169759610 0.471411740 0.220779770 O4 O 0.080240380 -0.221411540 -0.220779760 H13 H 0.159178980 -0.217980080 0.217532110 H14 H 0.130030450 0.460895520 0.000916320 H15 H 0.197033290 -0.263982030 0.431195680 H16 H 0.240505610 0.209122450 0.635195070 H17 H 0.234032100 -0.126682660 0.626032240 H18 H 0.208904340 0.406569190 0.443646130 H19 H 0.090821000 0.467980470 -0.217531870 H20 H 0.119969510 -0.210895100 -0.000916120 H21 H 0.052966700 0.513982240 -0.431195660 H22 H 0.009494400 0.040877630 -0.635195120 H23 H 0.015967890 0.376682770 -0.626032330 H24 H 0.041095650 -0.156568990 -0.443646110 #END data_-176.753_quin_opt_4_2391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.459 _cell_length_b 6.4982 _cell_length_c 9.936 _cell_angle_alpha 90.0 _cell_angle_beta 76.3935 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315617970 0.747559130 0.263753440 C2 C 0.338157960 1.061758430 0.400901080 C3 C 0.210143720 0.697944000 0.365617250 C4 C 0.354021170 0.618811160 0.149711770 C5 C 0.232417880 1.003582160 0.498699840 C6 C 0.385748690 0.935254100 0.277013470 C7 C 0.188927570 1.127418820 0.616243470 C8 C 0.355046310 1.364324690 0.538657930 C9 C 0.249838270 1.305059920 0.635266280 C10 C 0.398014100 1.243038360 0.423140950 C11 C 0.184382040 0.391601180 0.236246510 C12 C 0.161842080 0.077401740 0.099098910 C13 C 0.289856310 0.441216180 0.134382740 C14 C 0.145978790 0.520349070 0.350288130 C15 C 0.267582160 0.135578010 0.001300140 C16 C 0.114251270 0.203906130 0.222986430 C17 C 0.311072510 0.011741440 -0.116243430 C18 C 0.144953810 -0.225164570 -0.038657850 C19 C 0.250161850 -0.165899800 -0.135266200 C20 C 0.101986020 -0.103878240 0.076859130 N1 N 0.172596710 0.826469080 0.478579210 N2 N 0.327403280 0.312691020 0.021420720 O1 O 0.477561490 0.980803720 0.189559840 O2 O 0.022438580 0.158356320 0.310440180 H1 H 0.097223750 0.788263250 0.549571270 H2 H 0.435183860 0.662426190 0.074215280 H3 H 0.107667960 1.082469180 0.691275540 H4 H 0.401832510 1.503920570 0.554938970 H5 H 0.215481410 1.399349710 0.726213570 H6 H 0.478797300 1.282884680 0.346046990 H7 H 0.402776260 0.350897060 -0.049571310 H8 H 0.064816100 0.476734050 0.425784620 H9 H 0.392332110 0.056690860 -0.191275510 H10 H 0.098167630 -0.364760580 -0.054938860 H11 H 0.284518680 -0.260189800 -0.226213520 H12 H 0.021202760 -0.143724640 0.153953030 #END data_-176.679_quin_opt_15_17133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 9.0244 _cell_length_b 65.0362 _cell_length_c 7.0664 _cell_angle_alpha 95.4795 _cell_angle_beta 66.72 _cell_angle_gamma 129.488 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232694110 1.354612870 0.831599480 C2 C 0.216481680 1.314740370 0.779977090 C3 C 0.248564210 1.356899650 0.625476280 C4 C 0.233005830 1.372825260 0.953041350 C5 C 0.232846900 1.318127430 0.575877890 C6 C 0.215619550 1.333023340 0.919888170 C7 C 0.233309420 1.300351870 0.445401520 C8 C 0.201339590 1.276154380 0.720322940 C9 C 0.217706710 1.279703610 0.517655810 C10 C 0.200899000 1.293578630 0.848825680 C11 C 0.264613110 1.395625850 0.668142850 C12 C 0.280825690 1.435498370 0.719765180 C13 C 0.248743150 1.393339080 0.874265980 C14 C 0.264301320 1.377413460 0.546700990 C15 C 0.264460460 1.432111310 0.923864370 C16 C 0.281687610 1.417215390 0.579854160 C17 C 0.263998020 1.449886860 1.054340730 C18 C 0.295967990 1.474084370 0.779419250 C19 C 0.279600870 1.470535140 0.982086370 C20 C 0.296408580 1.456660120 0.650916510 N1 N 0.248228560 1.338749970 0.505813550 N2 N 0.249078740 1.411488770 0.993928720 O1 O 0.201684920 1.330726460 1.098593220 O2 O 0.295622600 1.419512290 0.401148970 H1 H 0.259306000 1.340740350 0.359823870 H2 H 0.220608830 1.370360460 1.109888710 H3 H 0.245898090 1.302986180 0.288628370 H4 H 0.189244900 1.259885910 0.774803780 H5 H 0.218160640 1.266120220 0.415767260 H6 H 0.188621690 1.291587650 1.006166280 H7 H 0.238001220 1.409498370 1.139918460 H8 H 0.276698320 1.379878270 0.389853630 H9 H 0.251409420 1.447252570 1.211113830 H10 H 0.308062820 1.490352860 0.724938330 H11 H 0.279147020 1.484118550 1.083974860 H12 H 0.308685820 1.458651100 0.493575920 C21 C 0.246512080 0.856743750 0.631237790 C22 C 0.228632470 0.816651410 0.597994050 C23 C 0.232532100 0.854686740 0.836747450 C24 C 0.261810280 0.877111690 0.551141230 C25 C 0.215091700 0.815698760 0.803822860 C26 C 0.245162510 0.837455540 0.500042600 C27 C 0.199396300 0.795584320 0.893646280 C28 C 0.210790130 0.777673890 0.575289330 C29 C 0.197384800 0.776906050 0.780059570 C30 C 0.226158650 0.797394450 0.486643030 C31 C 0.249609700 0.893507760 0.876348190 C32 C 0.267489170 0.933600100 0.909592010 C33 C 0.263589540 0.895564760 0.670838610 C34 C 0.234311570 0.873139840 0.956444760 C35 C 0.281029940 0.934552750 0.703763200 C36 C 0.250959350 0.912795990 1.007543390 C37 C 0.296725260 0.954667170 0.613939760 C38 C 0.285331290 0.972577600 0.932296800 C39 C 0.298736610 0.973345440 0.727526550 C40 C 0.269962770 0.952857030 1.020943100 N3 N 0.217306720 0.834405750 0.915231400 N4 N 0.278815000 0.915845770 0.592354670 O3 O 0.257191220 0.838934380 0.321214200 O4 O 0.238930280 0.911317120 1.186371940 H13 H 0.207910220 0.833367200 1.061618470 H14 H 0.272146680 0.877961270 0.393236330 H15 H 0.189004900 0.794884200 1.051816040 H16 H 0.209004350 0.762902790 0.488175350 H17 H 0.185293870 0.761498760 0.850834340 H18 H 0.236786400 0.798731000 0.329263240 H19 H 0.288211550 0.916884310 0.445967510 H20 H 0.223975170 0.872290260 1.114349670 H21 H 0.307116600 0.955367310 0.455770100 H22 H 0.287116930 0.987348690 1.019410850 H23 H 0.310827490 0.988752740 0.656751890 H24 H 0.259335090 0.951520500 1.178322900 #END data_-176.610_quin_opt_14_10614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0733 _cell_length_b 24.4861 _cell_length_c 18.7481 _cell_angle_alpha 90.0 _cell_angle_beta 153.6496 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202701650 0.081845390 0.559583570 C2 C -0.232469660 0.160343450 0.367937200 C3 C 0.391048570 0.077955290 0.554645410 C4 C 0.325287320 0.045704620 0.654676990 C5 C -0.032842690 0.154284650 0.368243210 C6 C -0.123792720 0.124008970 0.464660090 C7 C -0.142902210 0.189594290 0.274606790 C8 C -0.645603740 0.236338380 0.181880290 C9 C -0.445228640 0.229956530 0.183035770 C10 C -0.538352930 0.201724310 0.273656600 C11 C 0.820211860 0.001737870 0.740442640 C12 C 1.255383070 -0.076760220 0.932088960 C13 C 0.631864840 0.005627940 0.745380750 C14 C 0.697626480 0.037878630 0.645349330 C15 C 1.055756100 -0.070701420 0.931782950 C16 C 1.146706520 -0.040425720 0.835366230 C17 C 1.165815330 -0.106011050 1.025419260 C18 C 1.668516760 -0.152755180 1.118145710 C19 C 1.468141660 -0.146373320 1.116990230 C20 C 1.561265950 -0.118141110 1.026369400 N1 N 0.267614160 0.113966990 0.459911370 N2 N 0.755299540 -0.030383780 0.840114890 O1 O -0.290780470 0.127999330 0.467480360 O2 O 1.313693780 -0.044416140 0.832545750 H1 H 0.406433140 0.110486350 0.458504680 H2 H 0.173206550 0.050088390 0.654982210 H3 H 0.010819460 0.184876260 0.274993590 H4 H -0.881957660 0.268146160 0.109522930 H5 H -0.527466060 0.256945650 0.111371280 H6 H -0.684934250 0.205176310 0.276311120 H7 H 0.616480370 -0.026903080 0.841521520 H8 H 0.849707250 0.033494850 0.645044110 H9 H 1.012093850 -0.101293070 1.025032520 H10 H 1.904870580 -0.184562990 1.190503030 H11 H 1.550379270 -0.173362500 1.188654790 H12 H 1.707847560 -0.121593130 1.023714990 #END data_-176.575_quin_opt_14_4953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 19.1607 _cell_length_b 16.2144 _cell_length_c 7.536 _cell_angle_alpha 90.0 _cell_angle_beta 141.2644 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187721910 0.892457590 0.176081990 C2 C 0.171180870 0.738747810 0.154392730 C3 C 0.292494490 0.882913930 0.298735420 C4 C 0.146685500 0.971288830 0.129066040 C5 C 0.276109160 0.733472550 0.277383520 C6 C 0.121044200 0.819433280 0.096849870 C7 C 0.322096860 0.655507850 0.330125810 C8 C 0.159993820 0.589187620 0.138894450 C9 C 0.264381750 0.584638210 0.261286160 C10 C 0.114612670 0.665648620 0.086896970 C11 C 0.312277990 1.031614610 0.323917700 C12 C 0.328819080 1.185324410 0.345607140 C13 C 0.207505460 1.041158290 0.201264460 C14 C 0.353314400 0.952783410 0.370933580 C15 C 0.223890790 1.190599670 0.222616360 C16 C 0.378955710 1.104638960 0.403149750 C17 C 0.177903080 1.268564310 0.169874130 C18 C 0.340006160 1.334884580 0.361105680 C19 C 0.235618240 1.339433980 0.238713970 C20 C 0.385387320 1.258423580 0.413103150 N1 N 0.332711350 0.804453030 0.344868550 N2 N 0.167288600 1.119619240 0.155131270 O1 O 0.029876490 0.826536970 -0.009913570 O2 O 0.470123500 1.097535280 0.509913640 H1 H 0.407321880 0.799179870 0.431886090 H2 H 0.066191940 0.975827950 0.034834390 H3 H 0.402729080 0.651577360 0.424641880 H4 H 0.115735350 0.533128830 0.086100390 H5 H 0.300609930 0.524884740 0.302804410 H6 H 0.034378120 0.672027070 -0.007085410 H7 H 0.092678020 1.124892320 0.068113600 H8 H 0.433807960 0.948244290 0.465165240 H9 H 0.097270920 1.272494890 0.075358180 H10 H 0.384264680 1.390943390 0.413899920 H11 H 0.199390110 1.399187530 0.197195840 H12 H 0.465621870 1.252045170 0.507085480 C21 C 0.812278080 0.031614620 0.823918000 C22 C 0.828819120 0.185324400 0.845607250 C23 C 0.707505500 0.041158290 0.701264570 C24 C 0.853314490 -0.047216620 0.870933950 C25 C 0.723890840 0.190599670 0.722616470 C26 C 0.878955790 0.104638930 0.903150120 C27 C 0.677903130 0.268564360 0.669874170 C28 C 0.840006170 0.334884590 0.861105530 C29 C 0.735618240 0.339434000 0.738713830 C30 C 0.885387320 0.258423600 0.913103010 C31 C 0.687722010 -0.107542390 0.676082290 C32 C 0.671180910 -0.261252200 0.654392850 C33 C 0.792494540 -0.117086080 0.798735530 C34 C 0.646685590 -0.028711200 0.629066400 C35 C 0.776109200 -0.266527460 0.777383630 C36 C 0.621044290 -0.180566750 0.596850230 C37 C 0.822096910 -0.344492100 0.830125860 C38 C 0.659993830 -0.410812360 0.638894310 C39 C 0.764381750 -0.415361770 0.761286020 C40 C 0.614612670 -0.334351360 0.586896830 N3 N 0.667288640 0.119619190 0.655131440 N4 N 0.832711390 -0.195547030 0.844868720 O3 O 0.970123500 0.097535240 1.009913560 O4 O 0.529876490 -0.173463060 0.490086350 H13 H 0.592678120 0.124892340 0.568113900 H14 H 0.933808050 -0.051755740 0.965165600 H15 H 0.597270920 0.272494860 0.575358100 H16 H 0.884264640 0.390943380 0.913899590 H17 H 0.699390060 0.399187470 0.697195580 H18 H 0.965621870 0.252045140 1.007085400 H19 H 0.907321970 -0.200820110 0.931886380 H20 H 0.566192030 -0.024172080 0.534834750 H21 H 0.902729080 -0.348422680 0.924641810 H22 H 0.615735310 -0.466871180 0.586100070 H23 H 0.800609880 -0.475115320 0.802804150 H24 H 0.534378120 -0.327972960 0.492914510 #END data_-176.474_quin_opt_14_77 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 46.0422 _cell_length_b 4.14 _cell_length_c 24.4665 _cell_angle_alpha 90.0 _cell_angle_beta 85.188 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061109180 0.562253000 0.587844730 C2 C 0.109646220 0.562759630 0.533599650 C3 C 0.050219090 0.759510820 0.546755020 C4 C 0.042717050 0.469595130 0.633297540 C5 C 0.097454650 0.759514780 0.494145110 C6 C 0.091898600 0.452853970 0.583047710 C7 C 0.114928360 0.861149570 0.447245730 C8 C 0.156217660 0.572276340 0.479036180 C9 C 0.143879820 0.767896060 0.440063600 C10 C 0.139121800 0.472126910 0.525143720 C11 C 0.002750360 0.765872320 0.597831560 C12 C -0.045786690 0.765365880 0.652076660 C13 C 0.013640440 0.568614700 0.638921290 C14 C 0.021142470 0.858530140 0.552378750 C15 C -0.033595110 0.568610740 0.691531200 C16 C -0.028039080 0.875271290 0.602628580 C17 C -0.051068800 0.466976010 0.738430580 C18 C -0.092358100 0.755849430 0.706640150 C19 C -0.080020270 0.560229720 0.745612730 C20 C -0.075262250 0.855998870 0.660532610 N1 N 0.068612340 0.850626860 0.501755650 N2 N -0.004752820 0.477498600 0.683920660 O1 O 0.101735430 0.281439230 0.618327800 O2 O -0.037875900 1.046686480 0.567348530 H1 H 0.060373140 0.990490130 0.473011820 H2 H 0.051928930 0.318652440 0.663781970 H3 H 0.105522690 1.012322660 0.416975520 H4 H 0.178937020 0.501132480 0.472863140 H5 H 0.157138910 0.847574610 0.403756220 H6 H 0.147739030 0.321222330 0.556236970 H7 H 0.003486410 0.337635190 0.712664470 H8 H 0.011930590 1.009472830 0.521894320 H9 H -0.041663160 0.315803060 0.768700810 H10 H -0.115077470 0.826993490 0.712813210 H11 H -0.093279380 0.480551310 0.781920130 H12 H -0.083879500 1.006903390 0.629439360 C21 C 0.938890820 1.812034270 0.412155270 C22 C 0.890353780 1.811527650 0.466400350 C23 C 0.949780910 1.614776450 0.453244980 C24 C 0.957282950 1.904692140 0.366702460 C25 C 0.902545350 1.614772500 0.505854890 C26 C 0.908101400 1.921433300 0.416952290 C27 C 0.885071640 1.513137720 0.552754270 C28 C 0.843782350 1.802010950 0.520963820 C29 C 0.856120180 1.606391240 0.559936400 C30 C 0.860878200 1.902160380 0.474856280 C31 C 0.997249640 1.608414950 0.402168440 C32 C 1.045786690 1.608921370 0.347923340 C33 C 0.986359560 1.805672560 0.361078710 C34 C 0.978857530 1.515757130 0.447621250 C35 C 1.033595120 1.805676510 0.308468800 C36 C 1.028039080 1.499015970 0.397371420 C37 C 1.051068810 1.907311240 0.261569420 C38 C 1.092358110 1.618437810 0.293359850 C39 C 1.080020270 1.814057530 0.254387270 C40 C 1.075262250 1.518288380 0.339467390 N3 N 0.931387670 1.523660420 0.498244350 N4 N 1.004752820 1.896788660 0.316079340 O3 O 0.898264570 2.092848040 0.381672200 O4 O 1.037875900 1.327600780 0.432651470 H13 H 0.939626870 1.383797150 0.526988190 H14 H 0.948071070 2.055634830 0.336218030 H15 H 0.894477310 1.361964630 0.583024480 H16 H 0.821062980 1.873154820 0.527136860 H17 H 0.842861100 1.526712690 0.596243780 H18 H 0.852260970 2.053064960 0.443763030 H19 H 0.996513600 2.036652060 0.287335530 H20 H 0.988069410 1.364814450 0.478105690 H21 H 1.041663160 2.058484190 0.231299190 H22 H 1.115077480 1.547293750 0.287186790 H23 H 1.093279380 1.893735930 0.218079870 H24 H 1.083879500 1.367383860 0.370560640 #END data_-176.432_quin_opt_5_14076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 9.026 _cell_length_b 130.5287 _cell_length_c 7.067 _cell_angle_alpha 137.1754 _cell_angle_beta 115.2407 _cell_angle_gamma 25.4542 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.255666870 1.177803890 0.608016290 C2 C -1.270761380 1.257201670 1.107691180 C3 C -0.216975510 1.173665320 0.372830450 C4 C 0.217452900 1.141309940 0.476130440 C5 C -1.204290170 1.250901050 0.859594880 C6 C -0.794479800 1.220567470 0.993423300 C7 C -1.666901590 1.286514480 0.976241630 C8 C -2.253546470 1.334008460 1.581205170 C9 C -2.182906340 1.327390220 1.332357180 C10 C -1.800199100 1.299116280 1.467638140 C11 C 0.768972520 1.096488100 -0.120589650 C12 C 1.784067070 1.017090330 -0.620264450 C13 C 0.730281200 1.100626670 0.114596280 C14 C 0.295853170 1.132982010 0.011295870 C15 C 1.717595860 1.023390940 -0.372168150 C16 C 1.307785870 1.053724470 -0.505996990 C17 C 2.180206850 0.987777550 -0.488814570 C18 C 2.766851780 0.940283580 -1.093778030 C19 C 2.696211650 0.946901820 -0.844930040 C20 C 2.313504420 0.975175760 -0.980210990 N1 N -0.688568340 1.210054920 0.505834460 N2 N 1.201874440 1.064237030 -0.018408050 O1 O -0.835928270 1.224774340 1.201606570 O2 O 1.349234000 1.049517660 -0.714179750 H1 H -0.650666970 1.206270820 0.333043050 H2 H 0.169518990 1.145913970 0.665230460 H3 H -1.615022750 1.281610570 0.785228610 H4 H -2.660402600 1.366226560 1.859440560 H5 H -2.536443570 1.354590490 1.419161910 H6 H -1.835822320 1.302749900 1.650424070 H7 H 1.163972610 1.068021160 0.154383590 H8 H 0.343787070 1.128377980 -0.177804130 H9 H 2.128328490 0.992681430 -0.297801790 H10 H 3.173707960 0.908065490 -1.372013330 H11 H 3.049749360 0.919701520 -0.931735010 H12 H 2.349128060 0.971542100 -1.162997260 C21 C -0.228191940 0.674660950 0.386252030 C22 C -1.249215120 0.754819230 0.920652550 C23 C -0.247604050 0.677226670 0.610844130 C24 C 0.274765490 0.634695720 0.022797000 C25 C -1.240313780 0.755151550 1.129669360 C26 C -0.737701060 0.714081420 0.533698480 C27 C -1.735581050 0.794568350 1.499084400 C28 C -2.240773830 0.832724810 1.449804130 C29 C -2.227285810 0.832689010 1.655130610 C30 C -1.755121690 0.794065740 1.086891550 C31 C 0.741496670 0.599631130 0.101175410 C32 C 1.762520170 0.519472820 -0.433225390 C33 C 0.760909100 0.597065380 -0.123416970 C34 C 0.238539510 0.639596340 0.464630410 C35 C 1.753618820 0.519140490 -0.642242200 C36 C 1.251006060 0.560210650 -0.046271070 C37 C 2.248885830 0.479723710 -1.011657210 C38 C 2.754078920 0.441567210 -0.962377210 C39 C 2.740590900 0.441603010 -1.167703690 C40 C 2.268426780 0.480226280 -0.599464640 N3 N -0.748389920 0.717006940 0.971309050 N4 N 1.261695220 0.557285090 -0.483881910 O3 O -0.728749630 0.712475050 0.342716660 O4 O 1.242054990 0.561816960 0.144710220 H13 H -0.752497550 0.718098710 1.126368180 H14 H 0.271290770 0.634167740 -0.139580160 H15 H -1.727925650 0.794759440 1.659247080 H16 H -2.629115690 0.862843140 1.575713010 H17 H -2.606511860 0.862885150 1.940148130 H18 H -1.746431150 0.792590110 0.918397640 H19 H 1.265802280 0.556193370 -0.638940740 H20 H 0.242014220 0.640124330 0.627007580 H21 H 2.241231010 0.479532570 -1.171820200 H22 H 3.142421100 0.411448850 -1.088286370 H23 H 3.119817530 0.411406830 -1.452721520 H24 H 2.259736510 0.481701900 -0.430970750 #END data_-176.383_quin_opt_5_13053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 9.1696 _cell_length_b 27.5437 _cell_length_c 7.0649 _cell_angle_alpha 88.787 _cell_angle_beta 66.0827 _cell_angle_gamma 63.7206 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292987990 0.299841040 0.512607230 C2 C 0.355741670 0.379985780 0.485192700 C3 C 0.282324050 0.304948830 0.317735860 C4 C 0.267706010 0.258659170 0.616980520 C5 C 0.343298830 0.382883270 0.291726480 C6 C 0.330887150 0.337844630 0.606985670 C7 C 0.367635480 0.423603940 0.178549580 C8 C 0.416251460 0.457947880 0.449414210 C9 C 0.403577320 0.460470160 0.257229670 C10 C 0.392374480 0.418021900 0.560975610 C11 C 0.221294370 0.227380640 0.337124090 C12 C 0.158540560 0.147235910 0.364538680 C13 C 0.231958180 0.222272860 0.531995520 C14 C 0.246576380 0.268562470 0.232750740 C15 C 0.170983400 0.144338420 0.558004890 C16 C 0.183395240 0.189377010 0.242745600 C17 C 0.146646710 0.103617790 0.671181850 C18 C 0.098030600 0.069273850 0.400317280 C19 C 0.110704740 0.066751580 0.592501810 C20 C 0.121907570 0.109199830 0.288755870 N1 N 0.307511120 0.345948930 0.215068780 N2 N 0.206771140 0.181272710 0.634662540 O1 O 0.340654890 0.334023090 0.776084180 O2 O 0.173627200 0.193198600 0.073647250 H1 H 0.299617690 0.348731940 0.076524320 H2 H 0.276962430 0.256198720 0.765687760 H3 H 0.358023650 0.425766540 0.029928390 H4 H 0.444469240 0.487115410 0.509128040 H5 H 0.422142030 0.491670810 0.168640350 H6 H 0.400941860 0.414588410 0.709818780 H7 H 0.214664670 0.178489740 0.773207000 H8 H 0.237319970 0.271022920 0.084043510 H9 H 0.156258440 0.101455160 0.819803040 H10 H 0.069812690 0.040106330 0.340603490 H11 H 0.092139930 0.035550900 0.681091130 H12 H 0.113340230 0.112633280 0.139912650 C21 C 0.282307370 0.804526410 0.819063820 C22 C 0.346279800 0.884254260 0.803971670 C23 C 0.293619090 0.799810780 1.013645760 C24 C 0.245974930 0.768176830 0.735391240 C25 C 0.355873430 0.877338580 0.998321510 C26 C 0.308627530 0.847775660 0.703184930 C27 C 0.392103870 0.912808480 1.091145800 C28 C 0.408737910 0.961403630 0.798500910 C29 C 0.418006950 0.954164410 0.991755910 C30 C 0.373235900 0.926634900 0.706892990 C31 C 0.231790860 0.722370910 1.035464440 C32 C 0.167818540 0.642643020 1.050556550 C33 C 0.220479250 0.727086500 0.840882460 C34 C 0.268123220 0.758720470 1.119137100 C35 C 0.158224910 0.649558700 0.856206710 C36 C 0.205470630 0.679121640 1.151343410 C37 C 0.121994550 0.614088810 0.763382350 C38 C 0.105360620 0.565493630 1.056027190 C39 C 0.096091580 0.572732850 0.862772180 C40 C 0.140862630 0.600262350 1.147635100 N3 N 0.329800830 0.836035820 1.095695010 N4 N 0.184297430 0.690861440 0.758833290 O3 O 0.299276960 0.852492800 0.534009210 O4 O 0.214821490 0.674404430 1.320518970 H13 H 0.336905850 0.831955740 1.234453090 H14 H 0.238503620 0.773214700 0.586140410 H15 H 0.399425500 0.907431110 1.240479810 H16 H 0.429345390 0.993985590 0.722436190 H17 H 0.445794010 0.981267870 1.064768820 H18 H 0.364931800 0.930725580 0.558016760 H19 H 0.177192390 0.694941570 0.620075170 H20 H 0.275594530 0.753682600 1.268387930 H21 H 0.114672940 0.619466130 0.614048370 H22 H 0.084753240 0.532911630 1.132091870 H23 H 0.068304540 0.545629340 0.789759310 H24 H 0.149166650 0.596171660 1.296511420 #END data_-176.332_quin_opt_5_12905 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 14.9963 _cell_length_b 7.0587 _cell_length_c 40.997 _cell_angle_alpha 94.8257 _cell_angle_beta 19.5277 _cell_angle_gamma 97.5486 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066071130 0.940282700 0.943351140 C2 C -0.265642280 0.916644910 1.103337130 C3 C 0.071441610 1.142588270 0.944345500 C4 C 0.224148450 0.857089080 0.865458500 C5 C -0.251232970 1.118968290 1.099938280 C6 C -0.105965690 0.815759000 1.024329400 C7 C -0.406151160 1.211705000 1.176495020 C8 C -0.587038510 0.903183730 1.258551160 C9 C -0.571239770 1.104413690 1.254455190 C10 C -0.435237680 0.811662250 1.183509390 C11 C 0.393523690 1.172876470 0.789192800 C12 C 0.725237040 1.196514270 0.629206810 C13 C 0.388153140 0.970570910 0.788198440 C14 C 0.235446560 1.256070140 0.867085360 C15 C 0.710827720 0.994190890 0.632605660 C16 C 0.565560700 1.297400210 0.708214470 C17 C 0.865745730 0.901454130 0.556048990 C18 C 1.046633000 1.209975420 0.473992850 C19 C 1.030834260 1.008745450 0.478088820 C20 C 0.894832170 1.301496890 0.549034630 N1 N -0.086125240 1.224140900 1.021944170 N2 N 0.545720180 0.889018330 0.710599690 O1 O -0.113178080 0.639798420 1.024698070 O2 O 0.572772760 1.473360780 0.707845870 H1 H -0.078677620 1.368331700 1.020989410 H2 H 0.214024540 0.701788980 0.867586960 H3 H -0.394817540 1.367172840 1.173756460 H4 H -0.717309340 0.820987320 1.320107110 H5 H -0.689670450 1.177413870 1.313031970 H6 H -0.441288900 0.656811100 1.183696790 H7 H 0.538272440 0.744827470 0.711554530 H8 H 0.245570470 1.411370240 0.864956900 H9 H 0.854412220 0.745986350 0.558787480 H10 H 1.176903760 1.292171830 0.412436910 H11 H 1.149265050 0.935745330 0.419511970 H12 H 0.900883580 1.456348090 0.548847150 C21 C 0.138979680 0.219550750 -0.211762920 C22 C 0.472301930 0.256145260 -0.372002800 C23 C 0.143883680 0.421777870 -0.211150110 C24 C -0.024682220 0.107231140 -0.134499460 C25 C 0.468090750 0.456748780 -0.366994600 C26 C 0.306123970 0.125767130 -0.293764090 C27 C 0.629054090 0.578076630 -0.442846000 C28 C 0.795739490 0.301080650 -0.527388230 C29 C 0.790071170 0.500333850 -0.521691260 C30 C 0.637981610 0.181542130 -0.453042620 C31 C -0.179384820 0.393608420 -0.055693240 C32 C -0.512707000 0.357013940 0.104546640 C33 C -0.184288750 0.191381340 -0.056306050 C34 C -0.015723110 0.505928050 -0.132956630 C35 C -0.508495820 0.156410420 0.099538440 C36 C -0.346529300 0.487392060 0.026308010 C37 C -0.669458970 0.035082570 0.175389770 C38 C -0.836144300 0.312078570 0.259932000 C39 C -0.830475980 0.112825370 0.254235030 C40 C -0.678386420 0.431617090 0.185586390 N3 N 0.306946620 0.532358450 -0.288132360 N4 N -0.347351880 0.080800770 0.020676280 O3 O 0.304421540 -0.049663510 -0.295531210 O4 O -0.344826530 0.662822750 0.028075040 H13 H 0.306793460 0.675824700 -0.286032260 H14 H -0.022394860 -0.046915930 -0.137862760 H15 H 0.625554610 0.732175430 -0.438870750 H16 H 0.922923180 0.242212540 -0.589622950 H17 H 0.913230950 0.595198880 -0.579712250 H18 H 0.636185130 0.027102810 -0.454460700 H19 H -0.347198600 -0.062665530 0.018576100 H20 H -0.018010460 0.660075120 -0.129593330 H21 H -0.665959610 -0.119016190 0.171414590 H22 H -0.963327910 0.370946710 0.322166710 H23 H -0.953635860 0.017960390 0.312256090 H24 H -0.676590120 0.586056430 0.187004540 #END data_-176.266_quin_opt_5_11932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 7.0591 _cell_length_b 38.1541 _cell_length_c 13.8174 _cell_angle_alpha 145.5832 _cell_angle_beta 98.4948 _cell_angle_gamma 58.1048 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493203370 1.124979020 0.218619080 C2 C 0.671013600 1.057720430 0.244366340 C3 C 0.277916330 1.131373940 0.230826250 C4 C 0.507806940 1.154569740 0.200559970 C5 C 0.451562290 1.065912830 0.255728330 C6 C 0.703517720 1.087144560 0.224942260 C7 C 0.425441730 1.037226050 0.274227830 C8 C 0.833326310 0.992832090 0.270071040 C9 C 0.614390220 1.001270040 0.281223790 C10 C 0.859619550 1.020912890 0.251838520 C11 C 0.097494810 1.196920440 0.206552000 C12 C -0.080315370 1.264178990 0.180804600 C13 C 0.312781910 1.190525480 0.194344680 C14 C 0.082891090 1.167329780 0.224611180 C15 C 0.139135940 1.255986590 0.169442610 C16 C -0.112819700 1.234754950 0.200228890 C17 C 0.165256650 1.284673320 0.150943040 C18 C -0.242627870 1.329067240 0.155099690 C19 C -0.023691780 1.320629280 0.143946940 C20 C -0.268921110 1.300986430 0.173332200 N1 N 0.264821110 1.101827730 0.248657980 N2 N 0.325876960 1.220071740 0.176513030 O1 O 0.891936460 1.081075780 0.214554870 O2 O -0.301238170 1.240823600 0.210615930 H1 H 0.109624210 1.107184980 0.257462440 H2 H 0.675849270 1.148446600 0.191634500 H3 H 0.256692540 1.043573300 0.282934930 H4 H 0.979835780 0.964519220 0.275718360 H5 H 0.592193400 0.979406640 0.295561820 H6 H 1.025291950 1.015636630 0.242700900 H7 H 0.481073970 1.214714480 0.167708640 H8 H -0.085151240 1.173452920 0.233536660 H9 H 0.334005740 1.278326080 0.142235870 H10 H -0.389137290 1.357380060 0.149452230 H11 H -0.001495060 1.342492700 0.129608830 H12 H -0.434593670 1.306262750 0.182469900 C21 C 0.025778660 0.381922190 0.731684260 C22 C 0.218933230 0.313619650 0.755050440 C23 C 0.244101310 0.374125910 0.716928060 C24 C -0.169723020 0.418573030 0.727174300 C25 C 0.431181220 0.307768760 0.739792750 C26 C 0.002819950 0.351453970 0.751806420 C27 C 0.635185300 0.271301770 0.743327290 C28 C 0.416634920 0.246934220 0.776871830 C29 C 0.626734110 0.241436540 0.761624470 C30 C 0.215945120 0.282731100 0.773510790 C31 C 0.064919310 0.439977260 0.693486480 C32 C -0.128235370 0.508279860 0.670120430 C33 C -0.153403460 0.447773600 0.708242810 C34 C 0.260421020 0.403326410 0.697996360 C35 C -0.340483360 0.514130750 0.685378120 C36 C 0.087878050 0.470445470 0.673364230 C37 C -0.544487470 0.550597750 0.681843660 C38 C -0.325937210 0.574965370 0.648299260 C39 C -0.536036390 0.580463040 0.663546620 C40 C -0.125247410 0.539168490 0.651660300 N3 N 0.437367310 0.337699060 0.721593440 N4 N -0.346669420 0.484200440 0.703577350 O3 O -0.185367860 0.357692060 0.764788440 O4 O 0.276065600 0.464207520 0.660382570 H13 H 0.591061590 0.332681730 0.710491540 H14 H -0.333411390 0.423328850 0.738935120 H15 H 0.798104190 0.266861660 0.731587880 H16 H 0.412638790 0.223273770 0.791158190 H17 H 0.785075090 0.213431000 0.764121050 H18 H 0.050171460 0.288267560 0.784891840 H19 H -0.500363610 0.489217710 0.714679190 H20 H 0.424109400 0.398570590 0.686235530 H21 H -0.707406440 0.555037910 0.693583130 H22 H -0.321941190 0.598625880 0.634013040 H23 H -0.694377470 0.608468640 0.661050090 H24 H 0.040526290 0.533632020 0.640279170 #END data_-176.205_quin_opt_15_725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 25.5322 _cell_length_b 7.0663 _cell_length_c 16.3281 _cell_angle_alpha 91.6404 _cell_angle_beta 80.4484 _cell_angle_gamma 82.086 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462311930 1.279303010 0.088389490 C2 C 0.382006940 1.325569280 0.017854530 C3 C 0.460858240 1.480847670 0.092845280 C4 C 0.501828020 1.162640290 0.120468100 C5 C 0.382787170 1.525210490 0.024208090 C6 C 0.422198440 1.190825850 0.049963940 C7 C 0.343872140 1.650782770 -0.007032080 C8 C 0.304011120 1.379879900 -0.050309200 C9 C 0.305153540 1.578128770 -0.043683350 C10 C 0.342174930 1.256172940 -0.019716980 C11 C 0.538636620 1.443314030 0.161488300 C12 C 0.618941640 1.397047760 0.232023220 C13 C 0.540090340 1.241769370 0.157032470 C14 C 0.499120540 1.559976770 0.129409740 C15 C 0.618161410 1.197406550 0.225669660 C16 C 0.578750130 1.531791200 0.199913900 C17 C 0.657076430 1.071834250 0.256909780 C18 C 0.696937480 1.342737130 0.300186870 C19 C 0.695795070 1.144488260 0.293561020 C20 C 0.658773670 1.466444080 0.269594640 N1 N 0.421518100 1.595746600 0.060836600 N2 N 0.579430500 1.126870460 0.189041200 O1 O 0.422837470 1.016066120 0.045553870 O2 O 0.578111150 1.706550930 0.204323850 H1 H 0.421219180 1.738690500 0.064831510 H2 H 0.501502050 1.009182860 0.115772220 H3 H 0.344535970 1.804134180 -0.002094950 H4 H 0.273434510 1.325016190 -0.079193770 H5 H 0.275352570 1.676244080 -0.067522490 H6 H 0.342799300 1.102320260 -0.023531670 H7 H 0.579729370 0.983926530 0.185046280 H8 H 0.499446520 1.713434200 0.134105610 H9 H 0.656412660 0.918482870 0.251972670 H10 H 0.727514130 1.397600850 0.329071400 H11 H 0.725596080 1.046372980 0.317400170 H12 H 0.658149320 1.620296780 0.273409390 C21 C 0.040407680 0.493208010 0.406542720 C22 C 0.120302550 0.476515990 0.477797550 C23 C 0.036919910 0.695519400 0.410404230 C24 C 0.003401660 0.406636450 0.370224960 C25 C 0.114607440 0.678666900 0.479715720 C26 C 0.083059500 0.372222100 0.440710900 C27 C 0.150787920 0.774709660 0.515572660 C28 C 0.197669580 0.469771800 0.547048420 C29 C 0.191643230 0.670802430 0.548642060 C30 C 0.162201270 0.375017450 0.511905400 C31 C -0.040640150 0.719038790 0.341365180 C32 C -0.120535070 0.735730850 0.270110390 C33 C -0.037152430 0.516727440 0.337503710 C34 C -0.003634160 0.805610390 0.377682900 C35 C -0.114839950 0.533579930 0.268192220 C36 C -0.083292000 0.840024740 0.307196950 C37 C -0.151020420 0.437537140 0.232335330 C38 C -0.197902110 0.742475030 0.200859610 C39 C -0.191875760 0.541444400 0.199265960 C40 C -0.162433800 0.837229380 0.236002620 N3 N 0.073791750 0.780447300 0.446581660 N4 N -0.074024280 0.431799570 0.301326230 O3 O 0.086710840 0.196307430 0.437899780 O4 O -0.086943390 1.015939440 0.310008190 H13 H 0.070579330 0.924522690 0.448496800 H14 H 0.007503070 0.251462930 0.368566650 H15 H 0.146348210 0.930039730 0.516990290 H16 H 0.229871810 0.390250180 0.573208260 H17 H 0.219302080 0.746324260 0.576097520 H18 H 0.165353440 0.220197460 0.509363740 H19 H -0.070811810 0.287724110 0.299411100 H20 H -0.007735570 0.960783910 0.379341200 H21 H -0.146580770 0.282207140 0.230917680 H22 H -0.230104390 0.821996680 0.174699800 H23 H -0.219534670 0.465922640 0.171810490 H24 H -0.165585990 0.992049400 0.238544240 #END data_-176.087_quin_opt_18_3495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 12.5072 _cell_length_b 28.7772 _cell_length_c 4.1049 _cell_angle_alpha 90.0 _cell_angle_beta 102.8217 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.208474940 0.778025690 2.165345130 C2 C 1.185417140 0.699425810 1.898613380 C3 C 1.315390840 0.779944750 2.101910200 C4 C 1.169593800 0.815165350 2.323917450 C5 C 1.292657300 0.703497680 1.842866040 C6 C 1.137284160 0.736903350 2.064702080 C7 C 1.336648500 0.667123530 1.683500940 C8 C 1.168015650 0.623279840 1.636673130 C9 C 1.274730020 0.627680470 1.582496930 C10 C 1.124582590 0.658928030 1.793179180 C11 C 1.341582820 0.856252640 2.357901090 C12 C 1.364640660 0.934852520 2.624633070 C13 C 1.234666960 0.854333580 2.421336260 C14 C 1.380463970 0.819113010 2.199328740 C15 C 1.257400500 0.930780660 2.680380410 C16 C 1.412773610 0.897375010 2.458544100 C17 C 1.213409290 0.967154770 2.839745540 C18 C 1.382042180 1.010998460 2.886573580 C19 C 1.275327810 1.006597830 2.940749790 C20 C 1.425475240 0.975350280 2.730067530 N1 N 1.353443390 0.742931030 1.944477280 N2 N 1.196614420 0.891347330 2.578769140 O1 O 1.044204710 0.734629930 2.117728900 O2 O 1.505853140 0.899648400 2.405517790 H1 H 1.429660410 0.745105620 1.901458520 H2 H 1.087340120 0.812277440 2.367738740 H3 H 1.419062080 0.670314540 1.640884660 H4 H 1.120464510 0.592166780 1.556198400 H5 H 1.309454830 0.599872180 1.459831900 H6 H 1.042671960 0.656993900 1.840033640 H7 H 1.120397340 0.889172710 2.621787710 H8 H 1.462717650 0.822000920 2.155507450 H9 H 1.130995760 0.963963800 2.882362030 H10 H 1.429593370 1.042111520 2.967048550 H11 H 1.240603060 1.034406160 3.063415020 H12 H 1.507385880 0.977284430 2.683213060 C21 C -0.183052670 0.201817790 0.597888150 C22 C -0.209690430 0.280053600 0.326287040 C23 C -0.292656260 0.203981560 0.638827760 C24 C -0.118909310 0.162944000 0.709988530 C25 C -0.318204940 0.280062250 0.374726670 C26 C -0.135688610 0.240484680 0.436734090 C27 C -0.387193930 0.318361710 0.266689540 C28 C -0.240679890 0.356036780 0.064500240 C29 C -0.348427410 0.355694230 0.113916350 C30 C -0.172710910 0.318489140 0.170377010 C31 C -0.270845980 0.128174230 0.903327850 C32 C -0.244208210 0.049938420 1.174929210 C33 C -0.161242370 0.126010460 0.862388500 C34 C -0.334989350 0.167047990 0.791227470 C35 C -0.135693690 0.049929770 1.126489580 C36 C -0.318210060 0.089507310 1.064481910 C37 C -0.066704680 0.011630340 1.234526720 C38 C -0.213218700 -0.026044730 1.436716270 C39 C -0.105471180 -0.025702170 1.387300170 C40 C -0.281187690 0.011502910 1.330839500 N3 N -0.355827160 0.242696430 0.527010480 N4 N -0.098071500 0.087295560 0.974205770 O3 O -0.040665280 0.239207740 0.399033980 O4 O -0.413233330 0.090784280 1.102182530 H13 H -0.433598700 0.243428980 0.558290790 H14 H -0.035477060 0.162699960 0.673820850 H15 H -0.470546280 0.318306150 0.304126130 H16 H -0.211427850 0.385534330 -0.055550380 H17 H -0.402328400 0.385016620 0.031575670 H18 H -0.089057830 0.317298610 0.137381350 H19 H -0.020299940 0.086563040 0.942925220 H20 H -0.418421610 0.167292030 0.827395150 H21 H 0.016647660 0.011685870 1.197090370 H22 H -0.242470720 -0.055542280 1.556767140 H23 H -0.051570200 -0.055024600 1.469641090 H24 H -0.364840780 0.012693410 1.363835160 #END data_-176.027_quin_opt_14_3498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.706 _cell_length_b 7.0655 _cell_length_c 16.1976 _cell_angle_alpha 92.2618 _cell_angle_beta 98.4079 _cell_angle_gamma 89.3238 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079760450 0.290750810 0.178213850 C2 C 0.238992020 0.317150550 0.288770780 C3 C 0.072873910 0.491428540 0.179832070 C4 C 0.005976230 0.184101960 0.123938300 C5 C 0.227706440 0.516478390 0.287361880 C6 C 0.164730240 0.192632020 0.233656800 C7 C 0.299847900 0.632162730 0.340745730 C8 C 0.393187870 0.352143210 0.396054850 C9 C 0.381241860 0.550171140 0.394161720 C10 C 0.322466510 0.238134340 0.343731780 C11 C -0.081703150 0.473119600 0.072619180 C12 C -0.240934800 0.446719880 -0.037937730 C13 C -0.074816680 0.272441890 0.071000980 C14 C -0.007918960 0.579768480 0.126894670 C15 C -0.229649210 0.247392040 -0.036528840 C16 C -0.166672970 0.571238420 0.017176170 C17 C -0.301790640 0.131707670 -0.089912620 C18 C -0.395130680 0.411727210 -0.145221720 C19 C -0.383184680 0.213699270 -0.143328590 C20 C -0.324409320 0.525736080 -0.092898650 N1 N 0.146390520 0.596360830 0.233906010 N2 N -0.148333330 0.167509630 0.016926980 O1 O 0.171951170 0.018471290 0.233100170 O2 O -0.173894010 0.745399150 0.017732900 H1 H 0.140032400 0.738872340 0.233863840 H2 H 0.014101130 0.030951960 0.124701660 H3 H 0.291049360 0.785289280 0.339575630 H4 H 0.457343630 0.289898970 0.438245800 H5 H 0.436392170 0.640709760 0.435010170 H6 H 0.328699210 0.084824380 0.343144010 H7 H -0.141975100 0.024998070 0.016969190 H8 H -0.016043860 0.732918480 0.126131310 H9 H -0.292992200 -0.021418840 -0.088742560 H10 H -0.459286520 0.473971460 -0.187412660 H11 H -0.438335080 0.123160700 -0.184177090 H12 H -0.330642060 0.679046070 -0.092310940 C21 C 0.927684230 1.022522930 0.322532880 C22 C 0.767139610 1.031955310 0.213063550 C23 C 0.925674910 1.223457870 0.327648260 C24 C 1.006265460 0.923958170 0.373132340 C25 C 0.769592850 1.232011610 0.221155130 C26 C 0.846991170 0.915615040 0.263900450 C27 C 0.692255320 1.339763910 0.171748890 C28 C 0.611254500 1.050493310 0.107149460 C29 C 0.614426340 1.249323150 0.115680760 C30 C 0.687096160 0.944262400 0.155553000 C31 C 1.081202690 1.221600400 0.434051280 C32 C 1.241747390 1.212168030 0.543520590 C33 C 1.083212080 1.020665480 0.428935880 C34 C 1.002621500 1.320165180 0.383451880 C35 C 1.239294150 1.012111730 0.535429010 C36 C 1.161895790 1.328508310 0.492683770 C37 C 1.316631640 0.904359410 0.584835190 C38 C 1.397632530 1.193630030 0.649434600 C39 C 1.394460700 0.994800190 0.640903300 C40 C 1.321790870 1.299860940 0.601031060 N3 N 0.847437450 1.320339340 0.277192380 N4 N 1.161449580 0.923784040 0.479391810 O3 O 0.847489570 0.741098770 0.258614810 O4 O 1.161397490 1.503024600 0.497969310 H13 H 0.847480590 1.463185380 0.282014620 H14 H 1.004926870 0.770307710 0.367233760 H15 H 0.694268840 1.493463770 0.178052560 H16 H 0.549802930 0.981583960 0.062948100 H17 H 0.555210750 1.333792330 0.077943680 H18 H 0.687658800 0.790652320 0.150997800 H19 H 1.161406340 0.780937940 0.474569540 H20 H 1.003960090 1.473815640 0.389350460 H21 H 1.314618230 0.750659600 0.578531560 H22 H 1.459084180 1.262539400 0.693635940 H23 H 1.453676390 0.910331060 0.678640430 H24 H 1.321228260 1.453471050 0.605586320 #END data_-176.003_quin_opt_15_1624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.7216 _cell_length_b 8.028 _cell_length_c 30.5336 _cell_angle_alpha 90.0 _cell_angle_beta 78.2428 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.049648120 0.293821660 0.518787820 C2 C 0.017379120 0.292628950 0.602337870 C3 C 0.145000270 0.403547290 0.517900870 C4 C 0.020690060 0.243001950 0.478779500 C5 C 0.113294020 0.402108160 0.599150210 C6 C -0.019813150 0.232215670 0.561858040 C7 C 0.146957550 0.457941230 0.638406640 C8 C -0.009416180 0.296504240 0.683347440 C9 C 0.086068130 0.405356370 0.679801250 C10 C -0.042721830 0.241479010 0.644865470 C11 C 0.179835140 0.408534760 0.436851380 C12 C 0.212104110 0.409727560 0.353301310 C13 C 0.084482960 0.298809230 0.437738320 C14 C 0.208793260 0.459354440 0.476859670 C15 C 0.116189210 0.300248350 0.356488970 C16 C 0.249296470 0.470140720 0.393781130 C17 C 0.082525630 0.244415310 0.317232580 C18 C 0.238899330 0.405852400 0.272291760 C19 C 0.143415020 0.297000270 0.275837950 C20 C 0.272204970 0.460877630 0.310773730 N1 N 0.173202450 0.453506200 0.557758800 N2 N 0.056280840 0.248850290 0.397880350 O1 O -0.102905730 0.136855520 0.563274650 O2 O 0.332388930 0.565501090 0.392364520 H1 H 0.241480570 0.531349050 0.556301120 H2 H -0.052900210 0.159009430 0.480962700 H3 H 0.220675990 0.542058520 0.635890870 H4 H -0.056311190 0.256366040 0.716011540 H5 H 0.112805530 0.449145530 0.709830430 H6 H -0.115821180 0.157532120 0.646043600 H7 H -0.011997310 0.171007370 0.399338080 H8 H 0.282383530 0.543346960 0.474676460 H9 H 0.008807220 0.160298090 0.319748300 H10 H 0.285794310 0.445990700 0.239627640 H11 H 0.116677650 0.253211180 0.245808730 H12 H 0.345304380 0.544824490 0.309595570 #END data_-176.002_quin_opt_1_536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 16.633 _cell_length_b 3.9573 _cell_length_c 5.826 _cell_angle_alpha 90.4798 _cell_angle_beta 79.5747 _cell_angle_gamma 71.3089 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079073920 0.412519610 0.961717850 C2 C -0.082051570 0.614842410 1.007160870 C3 C 0.082915550 0.591282190 0.751929600 C4 C 0.155227990 0.231158300 1.037934410 C5 C -0.073775460 0.787337110 0.796711730 C6 C -0.005170990 0.416220560 1.101506520 C7 C -0.148385300 0.975359580 0.710485490 C8 C -0.238184890 0.819689950 1.041529970 C9 C -0.229228870 0.990213320 0.832106750 C10 C -0.165050800 0.634746630 1.126651040 C11 C 0.239285420 0.401933790 0.700391660 C12 C 0.400410940 0.199610780 0.654948530 C13 C 0.235443830 0.223170990 0.910179790 C14 C 0.163131410 0.583295170 0.624175090 C15 C 0.392134830 0.027116070 0.865397670 C16 C 0.323530380 0.398232910 0.560602980 C17 C 0.466744610 -0.160906450 0.951623920 C18 C 0.556544240 -0.005237040 0.620579320 C19 C 0.547588220 -0.175760410 0.830002540 C20 C 0.483410150 0.179706280 0.535458250 N1 N 0.007037150 0.770669020 0.677323330 N2 N 0.311322280 0.043784240 0.984786060 O1 O -0.009755490 0.262489600 1.284150670 O2 O 0.328114890 0.551963380 0.377958610 H1 H 0.011348330 0.896369660 0.527843260 H2 H 0.149388130 0.097891010 1.199325900 H3 H -0.141898020 1.107726600 0.548755720 H4 H -0.301950660 0.833584980 1.134928360 H5 H -0.286282490 1.135966080 0.764052860 H6 H -0.168954480 0.499309610 1.287384220 H7 H 0.307011000 -0.081916260 1.134266250 H8 H 0.168971260 0.716562460 0.462783590 H9 H 0.460257430 -0.293273620 1.113353560 H10 H 0.620310040 -0.019132280 0.527180810 H11 H 0.604641930 -0.321513310 0.898056310 H12 H 0.487313890 0.315143370 0.374725060 #END data_-175.990_quin_opt_15_9937 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 15.2914 _cell_length_b 44.4209 _cell_length_c 7.0617 _cell_angle_alpha 56.8887 _cell_angle_beta 95.2967 _cell_angle_gamma 129.2988 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147628100 0.289760250 -0.097602310 C2 C 0.199256990 0.369936560 -0.343338790 C3 C 0.153654970 0.289843090 0.103859990 C4 C 0.119769430 0.250918060 -0.072919220 C5 C 0.203895930 0.367819940 -0.135756520 C6 C 0.170593330 0.330573270 -0.334841210 C7 C 0.231539930 0.405972600 -0.149022130 C8 C 0.249536300 0.447700580 -0.572257010 C9 C 0.253928790 0.445237270 -0.364802270 C10 C 0.222451300 0.410304720 -0.559872350 C11 C 0.103671820 0.212071610 0.349543820 C12 C 0.052043010 0.131895300 0.595280320 C13 C 0.097645030 0.211988770 0.148081540 C14 C 0.131530440 0.250913760 0.324860880 C15 C 0.047404070 0.134011930 0.387698050 C16 C 0.080706540 0.171258560 0.586782870 C17 C 0.019760120 0.095859300 0.400963520 C18 C 0.001763830 0.054131330 0.824198410 C19 C -0.002628660 0.056594630 0.616743670 C20 C 0.028848830 0.091527190 0.811813740 N1 N 0.181409080 0.328542120 0.077943500 N2 N 0.069890860 0.173289710 0.173998170 O1 O 0.165744700 0.331118850 -0.511781340 O2 O 0.085555370 0.170713020 0.763722880 H1 H 0.184978130 0.327764650 0.223822630 H2 H 0.116109650 0.252303190 -0.231583050 H3 H 0.235064080 0.404282650 0.010662840 H4 H 0.267297650 0.478698310 -0.740106220 H5 H 0.275108790 0.474424750 -0.372906580 H6 H 0.218126830 0.410715980 -0.715396670 H7 H 0.066321800 0.174067210 0.028118880 H8 H 0.135190220 0.249528630 0.483524710 H9 H 0.016235990 0.097549210 0.241278710 H10 H -0.015997450 0.023133600 0.992047640 H11 H -0.023808640 0.027407120 0.624848140 H12 H 0.033173240 0.091115890 0.967338220 C21 C 0.404450470 0.789087850 0.369509110 C22 C 0.455780160 0.869256600 0.117251790 C23 C 0.397149220 0.789829520 0.165428070 C24 C 0.383092830 0.749967730 0.586984050 C25 C 0.447031320 0.867773030 -0.079205520 C26 C 0.434661340 0.829528080 0.354427090 C27 C 0.467669590 0.906257710 -0.303987000 C28 C 0.505321780 0.947082590 -0.137060720 C29 C 0.496378420 0.945242330 -0.331205310 C30 C 0.485077000 0.909344480 0.083933070 C31 C 0.347250980 0.712150440 0.402531080 C32 C 0.295921200 0.631981660 0.654788470 C33 C 0.354552130 0.711408740 0.606612200 C34 C 0.368608640 0.751270540 0.185056170 C35 C 0.304670040 0.633465230 0.851245790 C36 C 0.317040130 0.671710190 0.417613120 C37 C 0.284031740 0.594980570 1.076027250 C38 C 0.246379460 0.554155650 0.909101040 C39 C 0.255322820 0.555995910 1.103245640 C40 C 0.266624240 0.591893770 0.688107250 N3 N 0.418426860 0.828782010 -0.049846640 N4 N 0.333274510 0.672456220 0.821886930 O3 O 0.441413450 0.829506100 0.529791180 O4 O 0.310287810 0.671732130 0.242249160 H13 H 0.412936000 0.828565270 -0.192684760 H14 H 0.389581420 0.750837560 0.738689580 H15 H 0.460905620 0.905053660 -0.454727220 H16 H 0.527878680 0.977861110 -0.161054270 H17 H 0.512130640 0.974705170 -0.505279130 H18 H 0.490992410 0.909262590 0.238478180 H19 H 0.338765450 0.672673020 0.964724960 H20 H 0.362120050 0.750400710 0.033350640 H21 H 0.290795650 0.596184560 1.226767570 H22 H 0.223822480 0.523377100 0.933094670 H23 H 0.239570540 0.526533030 1.277319550 H24 H 0.260708860 0.591975630 0.533562170 #END data_-175.859_quin_opt_5_13580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 8.124 _cell_length_b 7.064 _cell_length_c 28.5119 _cell_angle_alpha 75.5191 _cell_angle_beta 108.3571 _cell_angle_gamma 111.1894 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358064180 1.242938970 0.188728050 C2 C 0.454375480 1.378944730 0.108458650 C3 C 0.374779220 1.051011070 0.187672460 C4 C 0.303736770 1.266953730 0.228070060 C5 C 0.468303190 1.183831380 0.109608350 C6 C 0.397842420 1.418951490 0.148408450 C7 C 0.522661500 1.149833210 0.070911530 C8 C 0.548716600 1.501958470 0.030558490 C9 C 0.562105680 1.307378380 0.032061070 C10 C 0.495327520 1.535842060 0.068490840 C11 C 0.282199690 0.912234120 0.265498270 C12 C 0.185888260 0.776228280 0.345767660 C13 C 0.265484520 1.104161940 0.266553850 C14 C 0.336527130 0.888219300 0.226156290 C15 C 0.171960550 0.971341620 0.344617960 C16 C 0.242421480 0.736221540 0.305817900 C17 C 0.117602210 1.005339850 0.383314740 C18 C 0.091546980 0.653214510 0.423667790 C19 C 0.078157900 0.847794600 0.422165210 C20 C 0.144936050 0.619330920 0.385735430 N1 N 0.428722270 1.028309160 0.148482050 N2 N 0.211541500 1.126863790 0.305744300 O1 O 0.384080240 1.586771630 0.148707300 O2 O 0.256183370 0.568401290 0.305519010 H1 H 0.439969360 0.890533870 0.148567480 H2 H 0.292638610 1.416315480 0.227428020 H3 H 0.533283980 0.999814600 0.071858650 H4 H 0.580037250 1.623941210 -0.000124240 H5 H 0.603916800 1.279451010 0.002447290 H6 H 0.483156920 1.683445980 0.068822830 H7 H 0.200294510 1.264639220 0.305658830 H8 H 0.347625300 0.738857550 0.226798330 H9 H 0.106979630 1.155358320 0.382367660 H10 H 0.060226200 0.531231690 0.454350510 H11 H 0.036346680 0.875721820 0.451779020 H12 H 0.157106690 0.471726940 0.385403480 C21 C -1.484970190 -8.643032400 -0.233968260 C22 C -1.582363400 -8.789299610 -0.154011100 C23 C -1.469561780 -8.836531490 -0.234234170 C24 C -1.445146780 -8.481776450 -0.272541120 C25 C -1.564237180 -8.978140150 -0.156469490 C26 C -1.543159610 -8.609986320 -0.193073050 C27 C -1.602600190 -9.147106160 -0.118600240 C28 C -1.676252550 -8.940280940 -0.076475790 C29 C -1.657772610 -9.127335360 -0.079277870 C30 C -1.638640020 -8.774043190 -0.113592840 C31 C -1.374766730 -8.701794900 -0.311805460 C32 C -1.277373390 -8.555527660 -0.391762610 C33 C -1.390175000 -8.508295770 -0.311539550 C34 C -1.414590160 -8.863050860 -0.273232630 C35 C -1.295499610 -8.366687110 -0.389304230 C36 C -1.316577330 -8.734840990 -0.352700710 C37 C -1.257136570 -8.197721100 -0.427173440 C38 C -1.183484070 -8.404546270 -0.469297890 C39 C -1.201964020 -8.217491850 -0.466495810 C40 C -1.221096610 -8.570784020 -0.432180840 N3 N -1.509265390 -8.995883390 -0.195801250 N4 N -1.350471420 -8.348943880 -0.349972500 O3 O -1.557317250 -8.442995110 -0.192226110 O4 O -1.302419400 -8.901832110 -0.353547600 H13 H -1.497648400 -9.132202220 -0.196824170 H14 H -1.458659520 -8.336268160 -0.270893020 H15 H -1.588594120 -9.292078990 -0.120552600 H16 H -1.719591920 -8.927055530 -0.045436840 H17 H -1.687021350 -9.258587690 -0.050310690 H18 H -1.651042330 -8.626951930 -0.112916130 H19 H -1.362088520 -8.212625090 -0.348949550 H20 H -1.401077430 -9.008559150 -0.274880740 H21 H -1.271142530 -8.052748230 -0.425221110 H22 H -1.140144580 -8.417771640 -0.500336830 H23 H -1.172715170 -8.086239490 -0.495463020 H24 H -1.208694330 -8.717875290 -0.432857580 #END data_-175.723_quin_opt_15_10902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 7.5564 _cell_length_b 103.3917 _cell_length_c 7.0506 _cell_angle_alpha 115.653 _cell_angle_beta 72.0248 _cell_angle_gamma 144.524 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 2.158464740 0.895309600 1.408257410 C2 C 2.416212810 0.935023130 1.592079110 C3 C 2.148734320 0.896154310 1.216572760 C4 C 2.038454030 0.875705850 1.408974860 C5 C 2.399279430 0.934765270 1.395934230 C6 C 2.295209030 0.915077410 1.608506560 C7 C 2.516773180 0.954075050 1.384794050 C8 C 2.666000950 0.973596430 1.761418780 C9 C 2.647970180 0.973159380 1.565608910 C10 C 2.550767680 0.954660650 1.772920420 C11 C 1.898770770 0.857688290 1.031325220 C12 C 1.641022480 0.817974750 0.847503500 C13 C 1.908500970 0.856843570 1.223009840 C14 C 2.018781500 0.877292040 1.030607670 C15 C 1.657955860 0.818232610 1.043648380 C16 C 1.762026490 0.837920470 0.831075960 C17 C 1.540462100 0.798922840 1.054788660 C18 C 1.391234110 0.779401440 0.678163910 C19 C 1.409264870 0.779838490 0.873973770 C20 C 1.506467380 0.798337220 0.666662260 N1 N 2.268238330 0.915672050 1.217110990 N2 N 1.788996970 0.837325820 1.222471500 O1 O 2.305682560 0.914651540 1.776475900 O2 O 1.751552510 0.838346330 0.663106680 H1 H 2.259253280 0.915899510 1.078865730 H2 H 2.050486030 0.875771900 1.559031250 H3 H 2.503554770 0.953845160 1.233945680 H4 H 2.769408520 0.988669850 1.901784180 H5 H 2.737853640 0.987946380 1.555147260 H6 H 2.559807980 0.954254510 1.920604510 H7 H 1.797982240 0.837098380 1.360716900 H8 H 2.006749500 0.877225980 0.880551280 H9 H 1.553680300 0.799152710 1.205636890 H10 H 1.287826320 0.764328020 0.537798470 H11 H 1.319381190 0.765051480 0.884435280 H12 H 1.497427090 0.798743350 0.518978060 C21 C 2.143166650 0.395019640 1.709267330 C22 C 2.402799850 0.434759890 1.901240440 C23 C 2.152337700 0.394530330 1.903826390 C24 C 2.013124770 0.376016610 1.525390740 C25 C 2.404906610 0.433180760 2.089887760 C26 C 2.270390230 0.415543790 1.698924780 C27 C 2.533041800 0.451818800 2.281124330 C28 C 2.654899610 0.473281710 2.096593740 C29 C 2.655853210 0.471533550 2.283252300 C30 C 2.529331820 0.455014220 1.908526440 C31 C 1.900596340 0.355966020 1.724781900 C32 C 1.640963280 0.316225770 1.532808760 C33 C 1.891425420 0.356455340 1.530222810 C34 C 2.030638040 0.374969040 1.908658480 C35 C 1.638856530 0.317804900 1.344161440 C36 C 1.773372580 0.335441860 1.735124430 C37 C 1.510721510 0.299166880 1.152924890 C38 C 1.388863840 0.277703980 1.337455440 C39 C 1.387910230 0.279452140 1.150796880 C40 C 1.514431620 0.295971460 1.525522740 N3 N 2.281910160 0.413465800 2.085711920 N4 N 1.761852800 0.337519850 1.348337270 O3 O 2.264403820 0.416275310 1.531363860 O4 O 1.779359460 0.334710360 1.902685310 H13 H 2.285396960 0.412707970 2.222293460 H14 H 2.010833580 0.377108610 1.379898500 H15 H 2.534455960 0.450573930 2.425912460 H16 H 2.751986660 0.488838730 2.100670000 H17 H 2.753916650 0.485787380 2.431549940 H18 H 2.523816700 0.455624240 1.760893430 H19 H 1.758366030 0.338277700 1.211755780 H20 H 2.032929230 0.373877040 2.054150710 H21 H 1.509307310 0.300411740 1.008136710 H22 H 1.291776920 0.262146960 1.333379150 H23 H 1.289846740 0.265198290 1.002499180 H24 H 1.519946570 0.295361430 1.673155740 #END data_-175.706_quin_opt_18_4254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 8.6161 _cell_length_b 27.7003 _cell_length_c 7.0566 _cell_angle_alpha 90.0 _cell_angle_beta 121.1979 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.820078500 0.185498390 3.201647760 C2 C 0.656639680 0.264630530 3.091682450 C3 C 0.807824040 0.183985630 2.993303810 C4 C 0.904965180 0.147932860 3.352359250 C5 C 0.648858090 0.260929500 2.886974960 C6 C 0.743595490 0.226663930 3.261439270 C7 C 0.564866860 0.297763000 2.727625860 C8 C 0.497630760 0.341343250 2.975331350 C9 C 0.490614850 0.337303720 2.772322300 C10 C 0.579963280 0.305231450 3.132143970 C11 C 0.966044630 0.107226260 3.092471480 C12 C 1.129483380 0.028094090 3.202436720 C13 C 0.978299020 0.108738990 3.300815370 C14 C 0.881158070 0.144791770 2.941760020 C15 C 1.137264960 0.031795120 3.407144220 C16 C 1.042527750 0.066060700 3.032679990 C17 C 1.221256090 -0.005038360 3.566493280 C18 C 1.288492110 -0.048618640 3.318787730 C19 C 1.295508020 -0.044579110 3.521796790 C20 C 1.206159580 -0.012506840 3.161975110 N1 N 0.723291320 0.221405330 2.844497730 N2 N 1.062831850 0.071319260 3.449621480 O1 O 0.752994190 0.228592470 3.441623420 O2 O 1.033128780 0.064132120 2.852495690 H1 H 0.716462890 0.219589540 2.697516620 H2 H 0.911371750 0.150510500 3.509854950 H3 H 0.559016960 0.294856090 2.570431800 H4 H 0.438849690 0.372533280 3.008031090 H5 H 0.426266970 0.365479560 2.648320460 H6 H 0.588389000 0.306866810 3.290835170 H7 H 1.069660240 0.073135110 3.596602610 H8 H 0.874751490 0.142214130 2.784264320 H9 H 1.227106010 -0.002131500 3.723687320 H10 H 1.347273110 -0.079808710 3.286087930 H11 H 1.359855930 -0.072755010 3.645798590 H12 H 1.197733980 -0.014142220 3.003283940 C21 C 1.018417320 0.606038040 -2.294726340 C22 C 0.857899370 0.526710070 -2.371806890 C23 C 1.032540210 0.606664630 -2.085261850 C24 C 1.089551520 0.644112940 -2.355377660 C25 C 0.876332920 0.529533010 -2.160904410 C26 C 0.928757600 0.565265390 -2.450468060 C27 C 0.807286390 0.492150980 -2.089894270 C28 C 0.702957070 0.449766040 -2.436727730 C29 C 0.721987850 0.452933550 -2.226736230 C30 C 0.770560040 0.486418190 -2.506990350 C31 C 1.188886530 0.683581870 -2.002811660 C32 C 1.349404410 0.762909880 -1.925731130 C33 C 1.174763570 0.682955310 -2.212276170 C34 C 1.117752440 0.645506990 -1.942160240 C35 C 1.330970860 0.760086930 -2.136633610 C36 C 1.278546360 0.724354550 -1.847069850 C37 C 1.400017280 0.797468940 -2.207643850 C38 C 1.504346530 0.839853920 -1.860810400 C39 C 1.485315740 0.836686410 -2.070801900 C40 C 1.436743550 0.803201770 -1.790547790 N3 N 0.961535440 0.568743240 -2.026234700 N4 N 1.245768460 0.720876720 -2.271303220 O3 O 0.915260130 0.564105320 -2.633055670 O4 O 1.292043580 0.725514650 -1.664482370 H13 H 0.973444020 0.569930750 -1.876302750 H14 H 1.075818010 0.642210140 -2.517134320 H15 H 0.821575790 0.494383390 -1.927792950 H16 H 0.635781860 0.418820240 -2.542169900 H17 H 0.669340720 0.424329100 -2.170269640 H18 H 0.758831160 0.485459390 -2.667622060 H19 H 1.233859830 0.719689170 -2.421235240 H20 H 1.131485960 0.647409790 -1.780403580 H21 H 1.385727920 0.795236580 -2.369745090 H22 H 1.571521660 0.870799740 -1.755368250 H23 H 1.537962910 0.865290900 -2.127268420 H24 H 1.448472550 0.804160590 -1.629915980 #END data_-175.672_quin_opt_15_3498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 13.3433 _cell_length_b 4.6633 _cell_length_c 49.0141 _cell_angle_alpha 90.0 _cell_angle_beta 109.5997 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126103260 0.493441080 0.145473870 C2 C 0.227911940 0.164561970 0.185497160 C3 C 0.224251830 0.587377000 0.143270350 C4 C 0.030929760 0.608507350 0.127131200 C5 C 0.322952050 0.267372260 0.182205470 C6 C 0.123416940 0.273629000 0.167095760 C7 C 0.421785620 0.159342100 0.200097560 C8 C 0.331260150 -0.150246650 0.224206730 C9 C 0.425278120 -0.046533850 0.220755970 C10 C 0.234078390 -0.044559940 0.206678210 C11 C 0.129088430 0.909447540 0.104358740 C12 C 0.027279740 1.238326860 0.064335460 C13 C 0.030939850 0.815511830 0.106562270 C14 C 0.224261910 0.794381330 0.122701400 C15 C -0.067760370 1.135516570 0.067627150 C16 C 0.131774730 1.129259680 0.082736830 C17 C -0.166593920 1.243546680 0.049735080 C18 C -0.076068440 1.553135630 0.025625910 C19 C -0.170086420 1.449422830 0.029076670 C20 C 0.021113310 1.447448920 0.043154430 N1 N 0.318420010 0.472229660 0.161562450 N2 N -0.063228340 0.930659230 0.088270150 O1 O 0.038924200 0.189446980 0.169318060 O2 O 0.216267480 1.213442050 0.080514570 H1 H 0.387230710 0.541936650 0.159566340 H2 H -0.042372020 0.530719760 0.129542450 H3 H 0.494725730 0.238597600 0.197536750 H4 H 0.335228740 -0.311570900 0.240488580 H5 H 0.501889450 -0.128310980 0.234419230 H6 H 0.159627350 -0.118408920 0.208599000 H7 H -0.132039030 0.860951980 0.090266270 H8 H 0.297563690 0.872168920 0.120290150 H9 H -0.239534050 1.164291430 0.052295880 H10 H -0.080037050 1.714460080 0.009344070 H11 H -0.246697770 1.531200220 0.015413400 H12 H 0.095564330 1.521297950 0.041233620 C21 C 0.873896740 0.993441100 0.354526130 C22 C 0.772088060 0.664561980 0.314502840 C23 C 0.775748170 1.087377030 0.356729660 C24 C 0.969070240 1.108507380 0.372868810 C25 C 0.677047950 0.767372280 0.317794530 C26 C 0.876583060 0.773629020 0.332904240 C27 C 0.578214380 0.659342110 0.299902440 C28 C 0.668739860 0.349753360 0.275793270 C29 C 0.574721880 0.453466160 0.279244030 C30 C 0.765921610 0.455440060 0.293321790 C31 C 0.870911570 1.409447580 0.395641260 C32 C 0.972720260 1.738326910 0.435664540 C33 C 0.969060150 1.315511860 0.393437730 C34 C 0.775738090 1.294381360 0.377298610 C35 C 1.067760370 1.635516620 0.432372850 C36 C 0.868225270 1.629259720 0.417263170 C37 C 1.166593920 1.743546730 0.450264920 C38 C 1.076068440 2.053135690 0.474374090 C39 C 1.170086420 1.949422890 0.470923330 C40 C 0.978886690 1.947448980 0.456845570 N3 N 0.681579990 0.972229680 0.338437550 N4 N 1.063228340 1.430659260 0.411729850 O3 O 0.961075800 0.689446990 0.330681940 O4 O 0.783732520 1.713442110 0.419485430 H13 H 0.612769290 1.041936680 0.340433660 H14 H 1.042372030 1.030719780 0.370457560 H15 H 0.505274270 0.738597620 0.302463260 H16 H 0.664771260 0.188429100 0.259511420 H17 H 0.498110550 0.371689030 0.265580770 H18 H 0.840372650 0.381591080 0.291401000 H19 H 1.132039030 1.360952010 0.409733730 H20 H 0.702436310 1.372168960 0.379709850 H21 H 1.239534050 1.664291470 0.447704120 H22 H 1.080037040 2.214460150 0.490655930 H23 H 1.246697770 2.031200280 0.484586600 H24 H 0.904435670 2.021298010 0.458766380 #END data_-175.483_quin_opt_18_3171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 3.9013 _cell_length_b 27.8289 _cell_length_c 13.6616 _cell_angle_alpha 98.3664 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458829490 0.709605730 0.778167810 C2 C 0.722432070 0.627755390 0.728359940 C3 C 0.380537180 0.711000850 0.677187500 C4 C 0.367767930 0.748542500 0.849510670 C5 C 0.637249890 0.631413120 0.629059840 C6 C 0.636704830 0.667120300 0.808927740 C7 C 0.722322470 0.593227040 0.553487070 C8 C 0.974272700 0.548401830 0.675330230 C9 C 0.888439820 0.552410340 0.576841710 C10 C 0.891189820 0.585839370 0.749714870 C11 C 0.121736720 0.790394240 0.721832250 C12 C -0.141865710 0.872244610 0.771640110 C13 C 0.200029180 0.788999150 0.822812540 C14 C 0.212798080 0.751457490 0.650489380 C15 C -0.056683530 0.868586890 0.870940210 C16 C -0.056138830 0.832879700 0.691072320 C17 C -0.141755900 0.906772940 0.946512970 C18 C -0.393705990 0.951598170 0.824669800 C19 C -0.307873100 0.947589670 0.923158320 C20 C -0.310623100 0.914160640 0.750285160 N1 N 0.471858350 0.672215250 0.606772610 N2 N 0.108707800 0.827784770 0.893227440 O1 O 0.706741640 0.665273150 0.896283640 O2 O -0.126175130 0.834726870 0.603716400 H1 H 0.413030900 0.673977980 0.535445750 H2 H 0.432509990 0.746005540 0.925914920 H3 H 0.656667880 0.596102830 0.477232390 H4 H 1.104467610 0.516202890 0.692517730 H5 H 0.952664690 0.523198950 0.518002580 H6 H 0.952580150 0.584278150 0.826644080 H7 H 0.167535320 0.826021990 0.964554310 H8 H 0.148056010 0.753994450 0.574085130 H9 H -0.076101370 0.903897200 1.022767640 H10 H -0.523900750 0.983797140 0.807482290 H11 H -0.372098040 0.976801110 0.981997440 H12 H -0.372013650 0.915721880 0.673355960 C21 C 4.712186640 0.210724620 0.176775780 C22 C 4.459054470 0.127792990 0.132954190 C23 C 4.625711540 0.208947350 0.277074770 C24 C 4.875263130 0.251669150 0.151063580 C25 C 4.379688360 0.128317440 0.234145560 C26 C 4.631253500 0.169451870 0.098679890 C27 C 4.214911580 0.087986940 0.264863700 C28 C 4.209672220 0.047243040 0.095140600 C29 C 4.131883390 0.048141560 0.195929250 C30 C 4.371382220 0.086791970 0.064724020 C31 C 4.868380620 0.289275370 0.323224200 C32 C 5.121512630 0.372207020 0.367045790 C33 C 4.954855560 0.291052650 0.222925210 C34 C 4.705304320 0.248330850 0.348936430 C35 C 5.200878750 0.371682570 0.265854430 C36 C 4.949313940 0.330548130 0.401320130 C37 C 5.365655340 0.412013050 0.235136250 C38 C 5.370894530 0.452756980 0.404859360 C39 C 5.448683370 0.451858450 0.304070710 C40 C 5.209184540 0.413208050 0.435275940 N3 N 4.463721800 0.168181940 0.302032800 N4 N 5.116845480 0.331818090 0.197967220 O3 O 4.704461350 0.170352900 0.011194320 O4 O 4.876105590 0.329647140 0.488805680 H13 H 4.405232750 0.167700440 0.373843130 H14 H 4.936843030 0.251541050 0.073490300 H15 H 4.154131990 0.088456210 0.342645900 H16 H 4.143030250 0.015771530 0.041963190 H17 H 4.005014280 0.017257710 0.220446480 H18 H 4.436061400 0.087650600 -0.012239410 H19 H 5.175334520 0.332299540 0.126156850 H20 H 4.643724420 0.248458960 0.426509720 H21 H 5.426434940 0.411543820 0.157354090 H22 H 5.437536340 0.484228510 0.458036780 H23 H 5.575552490 0.482742350 0.279553530 H24 H 5.144505540 0.412349440 0.512239410 #END data_-175.441_quin_opt_14_525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 27.8754 _cell_length_b 6.7388 _cell_length_c 13.3692 _cell_angle_alpha 90.0 _cell_angle_beta 35.1151 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.790023860 1.176938610 0.582097640 C2 C 0.869528680 1.487060670 0.407973680 C3 C 0.787373960 1.135794470 0.482572650 C4 C 0.752834620 1.046094950 0.712840940 C5 C 0.864661590 1.437536580 0.313610630 C6 C 0.832009110 1.357856590 0.548703470 C7 C 0.901085030 1.563800750 0.179704360 C8 C 0.946585430 1.785914820 0.234319570 C9 C 0.941379230 1.735294400 0.141315890 C10 C 0.910865310 1.662282200 0.365922900 C11 C 0.710268510 0.833470320 0.647667390 C12 C 0.630763630 0.523348270 0.821791440 C13 C 0.712918350 0.874614460 0.747192480 C14 C 0.747457750 0.964313840 0.516924090 C15 C 0.635630720 0.572872360 0.916154490 C16 C 0.668283260 0.652552190 0.681061570 C17 C 0.599207280 0.446608340 1.050060760 C18 C 0.553706830 0.224494270 0.995445650 C19 C 0.558913020 0.275114700 1.088449330 C20 C 0.589426940 0.348126890 0.863842320 N1 N 0.824408530 1.266428030 0.353026700 N2 N 0.675883780 0.743980760 0.876738430 O1 O 0.834933140 1.395994810 0.633821590 O2 O 0.665359100 0.614414130 0.595943630 H1 H 0.821865140 1.233924310 0.283739140 H2 H 0.756279470 1.083194670 0.785919540 H3 H 0.897281460 1.525503980 0.107343270 H4 H 0.978350360 1.920787660 0.202803250 H5 H 0.969243450 1.831468640 0.037819880 H6 H 0.913382470 1.695583300 0.440969020 H7 H 0.678427230 0.776484620 0.946025890 H8 H 0.744012900 0.927214110 0.443845500 H9 H 0.603010790 0.484904970 1.122421950 H10 H 0.521941830 0.089621430 1.026962060 H11 H 0.531048740 0.178940310 1.191945440 H12 H 0.586909780 0.314825640 0.788796200 #END data_-175.431_quin_opt_18_2461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.0495 _cell_length_b 28.8135 _cell_length_c 7.4389 _cell_angle_alpha 90.0 _cell_angle_beta 107.1324 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493001130 0.735743310 0.315546930 C2 C 0.429703440 0.814706840 0.170382060 C3 C 0.687546370 0.737703690 0.297123960 C4 C 0.432648860 0.696632630 0.394484200 C5 C 0.625363430 0.814474640 0.155941610 C6 C 0.352579070 0.774892140 0.251805240 C7 C 0.695258440 0.853013200 0.077465230 C8 C 0.377438750 0.891415480 0.028821240 C9 C 0.572218560 0.890825460 0.015101860 C10 C 0.308320380 0.853622880 0.105762230 C11 C 0.756062670 0.661229380 0.437414970 C12 C 0.819360360 0.582265820 0.582579740 C13 C 0.561517430 0.659268970 0.455837850 C14 C 0.816415030 0.700340040 0.358477800 C15 C 0.623700370 0.582498030 0.597020200 C16 C 0.896484820 0.622080530 0.501156760 C17 C 0.553805280 0.543959480 0.675496470 C18 C 0.871624950 0.505557180 0.724140370 C19 C 0.676845150 0.506147190 0.737859750 C20 C 0.940743330 0.543349780 0.647199380 N1 N 0.746380710 0.776641450 0.218552870 N2 N 0.502683170 0.620331200 0.534409040 O1 O 0.183058890 0.773801260 0.266706090 O2 O 1.066004900 0.623171380 0.486255620 H1 H 0.885521570 0.777291370 0.207176830 H2 H 0.282566250 0.696549240 0.405939400 H3 H 0.845637860 0.852771640 0.066484500 H4 H 0.282710000 0.921284470 -0.020653080 H5 H 0.627675270 0.920339830 -0.045084770 H6 H 0.159175880 0.852600340 0.119017170 H7 H 0.363542230 0.619681320 0.545785070 H8 H 0.966497630 0.700423430 0.347022600 H9 H 0.403425920 0.544201000 0.686477220 H10 H 0.966353700 0.475688160 0.773614610 H11 H 0.621388500 0.476632780 0.798046400 H12 H 1.089887910 0.544372300 0.633944550 C21 C 0.056405820 0.660268600 0.952767580 C22 C 0.127763790 0.581228210 1.095905540 C23 C 0.252400450 0.661433080 0.937745720 C24 C -0.069838380 0.697954720 0.890456460 C25 C 0.321214460 0.584577660 1.077060580 C26 C -0.016195170 0.619343250 1.034070870 C27 C 0.455864980 0.547608550 1.137384890 C28 C 0.206101290 0.504591200 1.233936620 C29 C 0.398091920 0.508280330 1.214576860 C30 C 0.073532230 0.540835840 1.174890540 C31 C 0.190247090 0.738095560 0.798205530 C32 C 0.118889180 0.817135970 0.655067660 C33 C -0.005747480 0.736931100 0.813227470 C34 C 0.316491280 0.700409460 0.860516530 C35 C -0.074561490 0.813786520 0.673912620 C36 C 0.262848080 0.779020930 0.716902120 C37 C -0.209212000 0.850755610 0.613588410 C38 C 0.040551740 0.893772990 0.517036770 C39 C -0.151438880 0.890083860 0.536396530 C40 C 0.173120810 0.857528350 0.576082850 N3 N 0.376906620 0.623894030 0.999972140 N4 N -0.130253660 0.774470170 0.751000940 O3 O -0.185945630 0.617718410 1.048213910 O4 O 0.432598650 0.780645800 0.702759370 H13 H 0.515522820 0.625468250 0.987574390 H14 H -0.218579930 0.695644510 0.904567800 H15 H 0.604440780 0.550245220 1.122793380 H16 H 0.162924400 0.473564120 1.294703240 H17 H 0.503076930 0.479998350 1.260537460 H18 H -0.075941250 0.539468210 1.187200400 H19 H -0.268869900 0.772895900 0.763398720 H20 H 0.465232840 0.702719660 0.846405200 H21 H -0.357787750 0.848118990 0.628179900 H22 H 0.083728690 0.924800090 0.456270230 H23 H -0.256423860 0.918365890 0.490435910 H24 H 0.322594280 0.858896000 0.563772880 #END data_-175.379_quin_opt_5_12867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 11.5551 _cell_length_b 31.6484 _cell_length_c 7.0504 _cell_angle_alpha 103.4075 _cell_angle_beta 34.9479 _cell_angle_gamma 103.2811 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261046610 0.893514910 0.974020160 C2 C 0.215539960 0.973287590 1.093382150 C3 C 0.248397380 0.890834680 0.787600470 C4 C 0.289082470 0.856178000 1.003341360 C5 C 0.204093200 0.968411900 0.904371210 C6 C 0.244879060 0.935656710 1.138505340 C7 C 0.175951010 1.004950700 0.865312040 C8 C 0.170949960 1.050556090 1.200262350 C9 C 0.159752540 1.045347760 1.011863770 C10 C 0.198520110 1.014740910 1.239185240 C11 C 0.292298280 0.813394290 0.664773620 C12 C 0.337804800 0.733621590 0.545411760 C13 C 0.304947380 0.816074500 0.851193440 C14 C 0.264262500 0.850731180 0.635452240 C15 C 0.349251560 0.738497290 0.734422700 C16 C 0.308465910 0.771252470 0.500288260 C17 C 0.377393660 0.701958510 0.773482040 C18 C 0.382394600 0.656353090 0.438531870 C19 C 0.393592010 0.661561420 0.626930440 C20 C 0.354824440 0.692168270 0.399608970 N1 N 0.220479990 0.928039690 0.759698760 N2 N 0.332864850 0.778869470 0.879094980 O1 O 0.255536730 0.938603180 1.301379380 O2 O 0.297807910 0.768305980 0.337414660 H1 H 0.212281690 0.925360670 0.625421760 H2 H 0.297905310 0.859664000 1.148255580 H3 H 0.167190640 1.001140900 0.719998460 H4 H 0.157983530 1.082409480 1.313675350 H5 H 0.138147510 1.073282160 0.980025830 H6 H 0.207962330 1.017269850 1.382408800 H7 H 0.341063200 0.781548530 1.013372010 H8 H 0.255439660 0.847245180 0.490538020 H9 H 0.386153990 0.705768260 0.918795590 H10 H 0.395360890 0.624499690 0.325119000 H11 H 0.415197000 0.633626980 0.658768360 H12 H 0.345382300 0.689639310 0.256385240 C21 C 0.250213860 0.390420780 -0.210850900 C22 C 0.206930710 0.470461290 -0.077752500 C23 C 0.261637590 0.393050230 -0.022765760 C24 C 0.265708650 0.350462220 -0.363094590 C25 C 0.219604550 0.470878820 0.105956520 C26 C 0.221815590 0.429747820 -0.247608480 C27 C 0.204914240 0.510274710 0.265868610 C28 C 0.165327960 0.548225980 0.060357500 C29 C 0.178146490 0.548280260 0.242344650 C30 C 0.179752380 0.509598610 -0.097048430 C31 C 0.303788130 0.315524150 -0.144680630 C32 C 0.347071430 0.235483620 -0.277779210 C33 C 0.292364550 0.312894690 -0.332765950 C34 C 0.288293290 0.355482670 0.007563140 C35 C 0.334397590 0.235066090 -0.461488230 C36 C 0.332186350 0.276197070 -0.107922960 C37 C 0.349087950 0.195670240 -0.621400410 C38 C 0.388674370 0.157718950 -0.415889480 C39 C 0.375855840 0.157664680 -0.597876630 C40 C 0.374249950 0.196346320 -0.258483540 N3 N 0.246202840 0.432838130 0.127566360 N4 N 0.307799240 0.273106750 -0.483097990 O3 O 0.211536080 0.428081360 -0.409977340 O4 O 0.342466190 0.277863540 0.054445440 H13 H 0.254404430 0.433905670 0.260537820 H14 H 0.256225810 0.349891650 -0.504739410 H15 H 0.214688230 0.510531740 0.406907270 H16 H 0.144363880 0.578259070 0.044077120 H17 H 0.166964230 0.578449740 0.366674380 H18 H 0.170715780 0.508065270 -0.240034450 H19 H 0.299597560 0.272039250 -0.616069350 H20 H 0.297776130 0.356053240 0.149207960 H21 H 0.339314050 0.195413170 -0.762439160 H22 H 0.409638590 0.127685860 -0.399609280 H23 H 0.387038190 0.127495160 -0.722206460 H24 H 0.383286490 0.197879640 -0.115497450 #END data_-175.375_quin_opt_1_1159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.1177 _cell_length_b 19.7884 _cell_length_c 4.0249 _cell_angle_alpha 76.1575 _cell_angle_beta 124.9246 _cell_angle_gamma 70.0239 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.861492320 0.661877560 0.576772420 C2 C 0.519141330 0.821368110 0.163550960 C3 C 1.075243830 0.659860050 0.973698050 C4 C 0.927090070 0.585649370 0.591119790 C5 C 0.741710840 0.814966170 0.570546630 C6 C 0.568194130 0.744276310 0.145503420 C7 C 0.688848280 0.889737720 0.578122220 C8 C 0.196956400 0.975983540 -0.218604870 C9 C 0.419765090 0.968900780 0.187822460 C10 C 0.248167650 0.902692060 -0.227273150 C11 C 1.414874700 0.505114650 1.389047960 C12 C 1.757225820 0.345624090 1.802269380 C13 C 1.201123330 0.507132140 0.992122300 C14 C 1.349277080 0.581342780 1.374700870 C15 C 1.534656320 0.352026020 1.395273720 C16 C 1.708173020 0.422715840 1.820317250 C17 C 1.587518750 0.277254530 1.387697840 C18 C 2.079410770 0.191008690 2.184424900 C19 C 1.856602090 0.198091450 1.777997580 C20 C 2.028199530 0.264300170 2.193093180 N1 N 1.008550560 0.735808960 0.956761220 N2 N 1.267816730 0.431183170 1.009059420 O1 O 0.379814230 0.747261040 -0.202553060 O2 O 1.896553070 0.419731140 2.168373380 H1 H 1.163850520 0.732770850 1.243596880 H2 H 0.757311750 0.590068180 0.279779280 H3 H 0.860126790 0.884691930 0.891152800 H4 H -0.012797170 1.038448100 -0.521816310 H5 H 0.381441350 1.026089970 0.197670300 H6 H 0.082634650 0.905186200 -0.533252010 H7 H 1.112516500 0.434221360 0.722223500 H8 H 1.519055390 0.576923970 1.686041380 H9 H 1.416240510 0.282300240 1.074667520 H10 H 2.289164490 0.128544120 2.487636320 H11 H 1.894926090 0.140902180 1.768150000 H12 H 2.193732650 0.261805970 2.499072330 #END data_-175.322_quin_opt_15_1656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 47.4971 _cell_length_b 18.2759 _cell_length_c 7.0486 _cell_angle_alpha 44.5836 _cell_angle_beta 134.2555 _cell_angle_gamma 132.1092 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263579430 0.141559900 0.999355340 C2 C 0.341655530 0.215093010 1.201384670 C3 C 0.260992350 0.129978450 0.808302270 C4 C 0.227016040 0.111349350 0.991093950 C5 C 0.336922840 0.201566460 1.005254240 C6 C 0.304805240 0.185476460 1.208519500 C7 C 0.372703530 0.230571180 1.003078790 C8 C 0.417277120 0.285810760 1.388599000 C9 C 0.412219500 0.272044350 1.192691480 C10 C 0.382206950 0.257439490 1.391240290 C11 C 0.185191870 0.058135480 0.605711100 C12 C 0.107115760 -0.015397570 0.403681560 C13 C 0.187778940 0.069716990 0.796763960 C14 C 0.221755240 0.088345970 0.613972460 C15 C 0.111848450 -0.001871020 0.599811990 C16 C 0.143966040 0.014218860 0.396546900 C17 C 0.076067780 -0.030875680 0.601987480 C18 C 0.031494190 -0.086115210 0.216467070 C19 C 0.036551800 -0.072348790 0.412374590 C20 C 0.066564350 -0.057743930 0.213825780 N1 N 0.297428950 0.160183090 0.817689860 N2 N 0.151342310 0.039512280 0.787376350 O1 O 0.307656960 0.196098320 1.376104190 O2 O 0.141114320 0.003597180 0.228961850 H1 H 0.294820020 0.151038120 0.680148480 H2 H 0.230401710 0.121560110 1.140943520 H3 H 0.369005030 0.220120780 0.852224660 H4 H 0.448437030 0.318417070 1.535887080 H5 H 0.439572680 0.294093140 1.189165200 H6 H 0.384652990 0.266715510 1.538601100 H7 H 0.153951290 0.048657270 0.924917960 H8 H 0.218369570 0.078135210 0.464122890 H9 H 0.079766240 -0.020425290 0.752841380 H10 H 0.000334250 -0.118721460 0.069178790 H11 H 0.009198590 -0.094397600 0.415900640 H12 H 0.064118290 -0.067020020 0.066464940 C21 C 0.289389510 0.660676230 -0.603957500 C22 C 0.211329210 0.585445300 -0.802483960 C23 C 0.291992000 0.671232060 -0.410792610 C24 C 0.325938970 0.692083390 -0.598166380 C25 C 0.216076000 0.598090310 -0.604535870 C26 C 0.248163100 0.616475020 -0.812531720 C27 C 0.180310630 0.567763260 -0.599634020 C28 C 0.135724980 0.512881220 -0.985894160 C29 C 0.140796330 0.525803720 -0.788245810 C30 C 0.170779570 0.542610060 -0.991332680 C31 C 0.367779830 0.744443800 -0.211033490 C32 C 0.445840140 0.819674810 -0.012507110 C33 C 0.365177350 0.733888060 -0.404198460 C34 C 0.331230390 0.713036630 -0.216824440 C35 C 0.441093360 0.807029800 -0.210455200 C36 C 0.409006260 0.788645000 -0.002459090 C37 C 0.476858700 0.837356860 -0.215357230 C38 C 0.521444350 0.892238990 0.170902830 C39 C 0.516373010 0.879316480 -0.026745520 C40 C 0.486389760 0.862510140 0.176341360 N3 N 0.255568520 0.639917210 -0.417885720 N4 N 0.401600860 0.765202890 -0.397105180 O3 O 0.245298280 0.606711770 -0.981884840 O4 O 0.411871080 0.798408420 0.166893690 H13 H 0.258191420 0.647987990 -0.278142950 H14 H 0.322541420 0.682669710 -0.749655840 H15 H 0.184019930 0.577539650 -0.447390090 H16 H 0.104566360 0.479903050 -1.132416290 H17 H 0.113455540 0.502675100 -0.782494950 H18 H 0.168322220 0.534066000 -1.140201820 H19 H 0.398977920 0.757132040 -0.536848050 H20 H 0.334627940 0.722450310 -0.065334980 H21 H 0.473149440 0.827580540 -0.367601060 H22 H 0.552602990 0.925217240 0.317424880 H23 H 0.543713840 0.902445180 -0.032496280 H24 H 0.488847140 0.871054200 0.325210670 #END data_-175.146_quin_opt_61_10925__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,1/2-y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 51.5485 _cell_length_b 4.188 _cell_length_c 13.4314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875667520 0.190596550 0.952662920 C2 C 0.835250160 0.501517310 0.917615740 C3 C 0.876937060 0.111788340 0.850028190 C4 C 0.894635200 0.077169490 1.017623860 C5 C 0.837623940 0.414258420 0.816272290 C6 C 0.854364330 0.392843710 0.991866140 C7 C 0.819064810 0.521524430 0.746866770 C8 C 0.796110890 0.799651420 0.878807130 C9 C 0.798651570 0.711472590 0.778224080 C10 C 0.814297550 0.694653530 0.947158680 C11 C 0.916190940 -0.192256040 0.880266670 C12 C 0.956608310 -0.503177030 0.915313860 C13 C 0.914921410 -0.113448070 0.982901410 C14 C 0.897223290 -0.078829010 0.815305720 C15 C 0.954234530 -0.415918140 1.016657320 C16 C 0.937494150 -0.394503220 0.841063450 C17 C 0.972793630 -0.523184130 1.086062840 C18 C 0.995747550 -0.801311360 0.954122480 C19 C 0.993206870 -0.713132530 1.054705540 C20 C 0.977560890 -0.696313460 0.885770930 N1 N 0.858030290 0.225185270 0.785991320 N2 N 0.933828190 -0.226845030 1.046938270 O1 O 0.852950040 0.463747790 1.080771000 O2 O 0.938908420 -0.465407740 0.752158610 H1 H 0.859356910 0.166512770 0.713291860 H2 H 0.892932900 0.143041940 1.095566200 H3 H 0.820920740 0.454231200 0.669030640 H4 H 0.780011660 0.948583220 0.902294550 H5 H 0.784467100 0.792832300 0.724079440 H6 H 0.813087630 0.756837190 1.025435630 H7 H 0.932501550 -0.168172260 1.119637730 H8 H 0.898925590 -0.144701460 0.737363380 H9 H 0.970937720 -0.455891160 1.163898960 H10 H 1.011846780 -0.950243390 0.930635080 H11 H 1.007391360 -0.794492500 1.108850170 H12 H 0.978770830 -0.758497150 0.807493980 C21 C 0.166060340 0.667514980 -0.209677260 C22 C 0.207653850 0.952806900 -0.173717050 C23 C 0.165382750 0.568128780 -0.108710140 C24 C 0.146247200 0.576114940 -0.274296280 C25 C 0.205837320 0.845739510 -0.074064420 C26 C 0.187633730 0.868142460 -0.247488400 C27 C 0.225259640 0.930247910 -0.005082390 C28 C 0.247962450 1.225118050 -0.134095540 C29 C 0.245970290 1.117363590 -0.035198260 C30 C 0.228927520 1.142491230 -0.202028940 C31 C 0.125010990 0.288190980 -0.139886370 C32 C 0.083417480 0.002898820 -0.175846590 C33 C 0.125688580 0.387576930 -0.240853500 C34 C 0.144824110 0.379590990 -0.075267340 C35 C 0.085234010 0.109966210 -0.275499220 C36 C 0.103437570 0.087563470 -0.102075220 C37 C 0.065811700 0.025457830 -0.344481260 C38 C 0.043108900 -0.269412560 -0.215468120 C39 C 0.045101060 -0.161658090 -0.314365400 C40 C 0.062143830 -0.186785720 -0.147534730 N3 N 0.185127500 0.659717290 -0.045005620 N4 N 0.105943810 0.295988400 -0.304558010 O3 O 0.188542880 0.956728370 -0.334936580 O4 O 0.102528440 -0.001022880 -0.014627070 H13 H 0.184212050 0.586661480 0.026510690 H14 H 0.147517320 0.657278690 -0.350947010 H15 H 0.223830920 0.847755820 0.071453850 H16 H 0.264303640 1.371559880 -0.156624440 H17 H 0.260821490 1.181103140 0.018607530 H18 H 0.229691990 1.220258930 -0.279023680 H19 H 0.106859280 0.369044470 -0.376074320 H20 H 0.143553980 0.298427240 0.001383400 H21 H 0.067240410 0.107949660 -0.421017500 H22 H 0.026767710 -0.415854610 -0.192939240 H23 H 0.030249830 -0.225397890 -0.368171190 H24 H 0.061379340 -0.264553450 -0.070539970 #END data_-175.146_quin_opt_60_14618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 52.3301 _cell_length_b 4.2427 _cell_length_c 13.3776 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.858041810 1.196427080 0.598295260 C2 C 0.818358470 1.503523190 0.561073480 C3 C 0.859040260 1.107866490 0.496083380 C4 C 0.876781120 1.089409280 0.664108880 C5 C 0.820441800 1.406650570 0.460212990 C6 C 0.837263400 1.402147620 0.636155370 C7 C 0.802092250 1.507086920 0.389991360 C8 C 0.779918570 1.797486290 0.520172730 C9 C 0.782167200 1.699768730 0.420079980 C10 C 0.797900600 1.699214730 0.589323980 C11 C 0.897572450 0.807168910 0.528442160 C12 C 0.937255780 0.500072570 0.565663950 C13 C 0.896573990 0.895729270 0.630654050 C14 C 0.878833150 0.914186680 0.462628530 C15 C 0.935172460 0.596945190 0.666524450 C16 C 0.918350880 0.601448330 0.490582050 C17 C 0.953521990 0.496508860 0.736746090 C18 C 0.975695670 0.206109260 0.606564730 C19 C 0.973447030 0.303826820 0.706657480 C20 C 0.957713640 0.304380820 0.537413470 N1 N 0.840362740 1.214944750 0.431195590 N2 N 0.915251530 0.788650970 0.695541830 O1 O 0.836090310 1.481495160 0.724675710 O2 O 0.919523940 0.522100360 0.402061730 H1 H 0.841489130 1.149360290 0.358812860 H2 H 0.875299570 1.162679980 0.741689030 H3 H 0.803724430 1.432410370 0.312528060 H4 H 0.764201350 1.948456360 0.542664290 H5 H 0.768140340 1.775802560 0.365314220 H6 H 0.796902360 1.768832290 0.667263890 H7 H 0.914125130 0.854235700 0.767924570 H8 H 0.880314700 0.840915980 0.385048390 H9 H 0.951889820 0.571185150 0.814209380 H10 H 0.991412880 0.055138960 0.584073170 H11 H 0.987473910 0.227792720 0.761423230 H12 H 0.958711890 0.234763230 0.459473550 C21 C 0.141958190 0.696427080 0.901704740 C22 C 0.181641530 1.003523190 0.938926520 C23 C 0.140959740 0.607866490 1.003916620 C24 C 0.123218880 0.589409270 0.835891120 C25 C 0.179558200 0.906650560 1.039787010 C26 C 0.162736600 0.902147620 0.863844630 C27 C 0.197907750 1.007086920 1.110008640 C28 C 0.220081430 1.297486290 0.979827270 C29 C 0.217832800 1.199768730 1.079920020 C30 C 0.202099400 1.199214730 0.910676020 C31 C 0.102427550 0.307168900 0.971557840 C32 C 0.062744220 0.000072570 0.934336050 C33 C 0.103426010 0.395729270 0.869345950 C34 C 0.121166850 0.414186680 1.037371470 C35 C 0.064827540 0.096945180 0.833475550 C36 C 0.081649120 0.101448330 1.009417950 C37 C 0.046478010 -0.003491140 0.763253910 C38 C 0.024304330 -0.293890750 0.893435270 C39 C 0.026552970 -0.196173180 0.793342520 C40 C 0.042286360 -0.195619190 0.962586530 N3 N 0.159637260 0.714944750 1.068804410 N4 N 0.084748470 0.288650970 0.804458170 O3 O 0.163909690 0.981495160 0.775324290 O4 O 0.080476060 0.022100360 1.097938270 H13 H 0.158510870 0.649360280 1.141187140 H14 H 0.124700430 0.662679980 0.758310970 H15 H 0.196275570 0.932410370 1.187471940 H16 H 0.235798650 1.448456360 0.957335710 H17 H 0.231859660 1.275802560 1.134685780 H18 H 0.203097640 1.268832290 0.832736110 H19 H 0.085874870 0.354235700 0.732075430 H20 H 0.119685300 0.340915970 1.114951610 H21 H 0.048110180 0.071185150 0.685790620 H22 H 0.008587120 -0.444861040 0.915926830 H23 H 0.012526090 -0.272207280 0.738576770 H24 H 0.041288110 -0.265236780 1.040526450 #END data_-175.146_quin_opt_60_10373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z _cell_length_a 59.4324 _cell_length_b 3.855 _cell_length_c 13.5874 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854462940 0.678743990 0.690973970 C2 C 0.815785230 0.430563200 0.673166950 C3 C 0.853980100 0.584230560 0.791885350 C4 C 0.873405990 0.842873870 0.652370670 C5 C 0.816366530 0.343327190 0.774268010 C6 C 0.835020820 0.604833970 0.625796440 C7 C 0.797733980 0.176807700 0.817667940 C8 C 0.778247770 0.185158050 0.660592030 C9 C 0.778999370 0.099597190 0.761177710 C10 C 0.796513150 0.348773640 0.617751310 C11 C 0.891477220 0.821091210 0.812789120 C12 C 0.930154930 1.069272230 0.830596170 C13 C 0.891960060 0.915604870 0.711877780 C14 C 0.872534180 0.656961280 0.851392450 C15 C 0.929573630 1.156508250 0.729495120 C16 C 0.910919350 0.895001190 0.877966680 C17 C 0.948206160 1.323027770 0.686095170 C18 C 0.967692370 1.314677660 0.843171110 C19 C 0.966940780 1.400238530 0.742585430 C20 C 0.949427000 1.151062070 0.886011830 N1 N 0.835111150 0.421467100 0.829693330 N2 N 0.910829020 1.078368300 0.674069820 O1 O 0.835142080 0.685006670 0.537976530 O2 O 0.910798080 0.814829000 0.965786630 H1 H 0.835164530 0.356134970 0.901618860 H2 H 0.873077600 0.910822970 0.574804360 H3 H 0.798211370 0.109983350 0.895360360 H4 H 0.763452580 0.123082640 0.617249390 H5 H 0.764739580 -0.028858010 0.795394850 H6 H 0.796652670 0.419504070 0.540467830 H7 H 0.910775620 1.143700230 0.602144240 H8 H 0.872862580 0.589012190 0.928958750 H9 H 0.947728790 1.389852320 0.608402800 H10 H 0.982487560 1.376753300 0.886513780 H11 H 0.981200580 1.528693910 0.708368340 H12 H 0.949287490 1.080331600 0.963295330 C21 C 0.145537060 0.321256020 0.309026030 C22 C 0.184214770 0.569436800 0.326833050 C23 C 0.146019900 0.415769440 0.208114650 C24 C 0.126594010 0.157126130 0.347629330 C25 C 0.183633470 0.656672820 0.225731990 C26 C 0.164979180 0.395166040 0.374203560 C27 C 0.202266020 0.823192300 0.182332060 C28 C 0.221752230 0.814841960 0.339407970 C29 C 0.221000630 0.900402820 0.238822290 C30 C 0.203486850 0.651226370 0.382248690 C31 C 0.108522780 0.178908790 0.187210880 C32 C 0.069845070 -0.069272230 0.169403830 C33 C 0.108039940 0.084395130 0.288122220 C34 C 0.127465820 0.343038720 0.148607550 C35 C 0.070426370 -0.156508250 0.270504880 C36 C 0.089080650 0.104998810 0.122033330 C37 C 0.051793840 -0.323027770 0.313904830 C38 C 0.032307630 -0.314677660 0.156828890 C39 C 0.033059220 -0.400238530 0.257414570 C40 C 0.050573000 -0.151062070 0.113988170 N3 N 0.164888850 0.578532910 0.170306670 N4 N 0.089170980 -0.078368290 0.325930190 O3 O 0.164857920 0.314993340 0.462023480 O4 O 0.089201920 0.185171000 0.034213370 H13 H 0.164835460 0.643865040 0.098381140 H14 H 0.126922400 0.089177040 0.425195640 H15 H 0.201788630 0.890016650 0.104639640 H16 H 0.236547420 0.876917360 0.382750610 H17 H 0.235260420 1.028858010 0.204605150 H18 H 0.203347330 0.580495940 0.459532170 H19 H 0.089224380 -0.143700230 0.397855770 H20 H 0.127137420 0.410987810 0.071041250 H21 H 0.052271210 -0.389852320 0.391597210 H22 H 0.017512440 -0.376753300 0.113486220 H23 H 0.018799420 -0.528693910 0.291631660 H24 H 0.050712510 -0.080331600 0.036704670 #END data_-175.087_quin_opt_15_12596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.7882 _cell_length_b 7.9805 _cell_length_c 67.6252 _cell_angle_alpha 90.0 _cell_angle_beta 26.155 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.128736530 0.469457810 0.059313010 C2 C -0.580467470 0.488557830 0.142584180 C3 C -0.217107920 0.358669280 0.058198490 C4 C 0.131134380 0.512110960 0.019544320 C5 C -0.656087820 0.377525180 0.139178930 C6 C -0.309803600 0.540780300 0.102367810 C7 C -0.916215220 0.329657370 0.178186030 C8 C -1.022855670 0.502004750 0.223310030 C9 C -1.095981540 0.391527460 0.219549210 C10 C -0.767564590 0.549224420 0.185074130 C11 C 0.217659840 0.336279060 -0.022592870 C12 C 0.669390870 0.317178940 -0.105864050 C13 C 0.306031320 0.447067490 -0.021478360 C14 C -0.042210950 0.293625930 0.017175790 C15 C 0.745011220 0.428211600 -0.102458790 C16 C 0.398727020 0.264956600 -0.065647690 C17 C 1.005138500 0.476079390 -0.141465870 C18 C 1.111779050 0.303731910 -0.186589880 C19 C 1.184904920 0.414209200 -0.182829060 C20 C 0.856487970 0.256512230 -0.148353980 N1 N -0.475373670 0.316851830 0.097820460 N2 N 0.564297190 0.488884960 -0.061100360 O1 O -0.236516730 0.637202460 0.103979670 O2 O 0.325440230 0.168534210 -0.067259540 H1 H -0.533864490 0.238076100 0.096197580 H2 H 0.190663070 0.597239520 0.021897430 H3 H -0.973955170 0.244332250 0.175503340 H4 H -1.165839520 0.549459140 0.255946920 H5 H -1.295928440 0.353822500 0.249384360 H6 H -0.702695500 0.634091350 0.186423920 H7 H 0.622787790 0.567660780 -0.059477430 H8 H -0.101739630 0.208497380 0.014822690 H9 H 1.062878680 0.561404420 -0.138783220 H10 H 1.254763000 0.256277410 -0.219226780 H11 H 1.384852050 0.451914060 -0.212664250 H12 H 0.791619010 0.171645320 -0.149703790 #END data_-175.040_quin_opt_14_10700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9782 _cell_length_b 4.2959 _cell_length_c 26.2485 _cell_angle_alpha 90.0 _cell_angle_beta 137.9401 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270574630 0.601035440 0.594176120 C2 C 0.215586380 0.881740560 0.485519880 C3 C 0.167468570 0.476317330 0.542267910 C4 C 0.345427430 0.523447490 0.671022060 C5 C 0.114301710 0.749777630 0.436774150 C6 C 0.299875600 0.813434870 0.567665320 C7 C 0.035173110 0.819115760 0.358451690 C8 C 0.157445080 1.148045550 0.377677120 C9 C 0.057004980 1.015624570 0.329712480 C10 C 0.235316900 1.080509430 0.454618300 C11 C 0.217080440 0.199316000 0.645729310 C12 C 0.272068670 -0.081389030 0.754385570 C13 C 0.320186470 0.324034210 0.697637540 C14 C 0.142227640 0.276903740 0.568883400 C15 C 0.373353330 0.050573900 0.803131310 C16 C 0.187779470 -0.013083640 0.672240140 C17 C 0.452481920 -0.018764020 0.881453740 C18 C 0.330209930 -0.347693720 0.862228330 C19 C 0.430650030 -0.215272740 0.910192970 C20 C 0.252338110 -0.280157600 0.785287150 N1 N 0.093564640 0.554496480 0.466062970 N2 N 0.394090410 0.245854850 0.773842510 O1 O 0.389040170 0.923947980 0.611926020 O2 O 0.098614840 -0.123596350 0.627979450 H1 H 0.020808250 0.462575040 0.430184980 H2 H 0.423362040 0.624025560 0.708805930 H3 H -0.042602390 0.717504370 0.321086120 H4 H 0.173402180 1.301650080 0.354352730 H5 H -0.004571330 1.067359330 0.269255910 H6 H 0.313844470 1.177518390 0.493662300 H7 H 0.466846810 0.337776390 0.809720450 H8 H 0.064293040 0.176325670 0.531099520 H9 H 0.530257410 0.082847260 0.918819350 H10 H 0.314252810 -0.501298150 0.885552750 H11 H 0.492226330 -0.267007610 0.970649580 H12 H 0.173810550 -0.377166760 0.746243170 #END data_-175.012_quin_opt_33_1563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 6.6162 _cell_length_b 31.1921 _cell_length_c 7.0796 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 88.6363 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108501610 0.789204480 0.175850580 C2 C 0.110184610 0.869363100 0.185754880 C3 C 0.109379080 0.788985200 0.376281200 C4 C 0.107174280 0.750526090 0.077296150 C5 C 0.111105230 0.866933260 0.385292950 C6 C 0.108881560 0.830175060 0.069463290 C7 C 0.112367690 0.904920690 0.493010060 C8 C 0.111709900 0.947115960 0.204731060 C9 C 0.112641720 0.944338090 0.403042970 C10 C 0.110526690 0.909875260 0.098534630 C11 C 0.107543320 0.711251880 0.373954090 C12 C 0.105860450 0.631093250 0.364049800 C13 C 0.106665990 0.711471140 0.173523480 C14 C 0.108870580 0.749930240 0.472508540 C15 C 0.104939840 0.633523090 0.164511730 C16 C 0.107163300 0.670281270 0.480341400 C17 C 0.103677440 0.595535690 0.056794590 C18 C 0.104335370 0.553340390 0.345073610 C19 C 0.103403550 0.556118260 0.146761700 C20 C 0.105518570 0.590581100 0.451270040 N1 N 0.110769170 0.827513030 0.473153680 N2 N 0.105275820 0.672943290 0.076651040 O1 O 0.108113120 0.830985590 -0.104610630 O2 O 0.107932070 0.669470740 0.654415330 H1 H 0.111022500 0.826568880 0.615645720 H2 H 0.106574520 0.752136530 -0.075960850 H3 H 0.113075590 0.902989850 0.646311330 H4 H 0.111961270 0.978227250 0.136188740 H5 H 0.113559980 0.973403770 0.487481660 H6 H 0.109824320 0.910523070 -0.054685840 H7 H 0.105022430 0.673887480 -0.065841060 H8 H 0.109470340 0.748319810 0.625765550 H9 H 0.102969610 0.597466480 -0.096506620 H10 H 0.104084140 0.522229090 0.413615950 H11 H 0.102485350 0.527052540 0.062323060 H12 H 0.106220880 0.589933260 0.604490550 C21 C 0.392238140 0.288646300 1.049269410 C22 C 0.394080240 0.368803920 1.059179350 C23 C 0.393088410 0.288426390 1.249700130 C24 C 0.391051730 0.249967460 0.950711450 C25 C 0.394784820 0.366374580 1.258718050 C26 C 0.392694000 0.329616850 0.942885030 C27 C 0.396085830 0.404361350 1.366437960 C28 C 0.396055430 0.446554010 1.078159870 C29 C 0.396723250 0.443776930 1.276472550 C30 C 0.394720390 0.409314640 0.971961110 C31 C 0.391568720 0.210691180 1.247365780 C32 C 0.389726480 0.130533540 1.237455870 C33 C 0.390718310 0.210911070 1.046935090 C34 C 0.392755200 0.249369980 1.345923770 C35 C 0.389021910 0.132962870 1.037917170 C36 C 0.391112930 0.169720590 1.353750190 C37 C 0.387720820 0.094976140 0.930197220 C38 C 0.387751090 0.052783460 1.218475340 C39 C 0.387083270 0.055560540 1.020162650 C40 C 0.389086130 0.090022830 1.324674090 N3 N 0.394191040 0.326955550 1.346576690 N4 N 0.389615760 0.172381880 0.950058560 O3 O 0.391988490 0.330427700 0.768810930 O4 O 0.391818100 0.168909750 1.527824310 H13 H 0.395132090 0.326006700 1.489066050 H14 H 0.390392300 0.251578870 0.797454800 H15 H 0.396623790 0.402430920 1.519739720 H16 H 0.396544830 0.477664140 1.009619060 H17 H 0.397783890 0.472841410 1.360912970 H18 H 0.394122580 0.409962430 0.818740290 H19 H 0.388674770 0.173330770 0.807569140 H20 H 0.393414630 0.247758580 1.499180420 H21 H 0.387182800 0.096906530 0.776895520 H22 H 0.387261550 0.021673320 1.287016170 H23 H 0.386022560 0.026496020 0.935722290 H24 H 0.389684010 0.089375010 1.477894940 #END data_-174.921_quin_opt_1_1643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.0546 _cell_length_b 11.0955 _cell_length_c 4.9379 _cell_angle_alpha 104.7142 _cell_angle_beta 104.4549 _cell_angle_gamma 80.2289 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.523125220 0.654509640 0.298880330 C2 C 0.401544680 0.813888690 -0.002239470 C3 C 0.324213840 0.642189040 0.287745490 C4 C 0.674998310 0.583117890 0.449653770 C5 C 0.206601740 0.797252170 -0.004927040 C6 C 0.571757830 0.742583530 0.151632630 C7 C 0.046584700 0.866679750 -0.153761360 C8 C 0.274300840 0.967860350 -0.295051700 C9 C 0.081061750 0.950612950 -0.296333990 C10 C 0.431765470 0.899859250 -0.149041740 C11 C 0.434882610 0.487091880 0.579049120 C12 C 0.556463150 0.327712870 0.880169130 C13 C 0.633793990 0.499412520 0.590184160 C14 C 0.283009530 0.558483540 0.428275690 C15 C 0.751406090 0.344349380 0.882856690 C16 C 0.386250000 0.399017900 0.726296830 C17 C 0.911423120 0.274921890 1.031691000 C18 C 0.683706990 0.173741320 1.172981550 C19 C 0.876946070 0.190988720 1.174263830 C20 C 0.526242360 0.241742420 1.026971580 N1 N 0.174222290 0.713413890 0.137721160 N2 N 0.783785540 0.428187580 0.740208510 O1 O 0.743647950 0.754512640 0.158956500 O2 O 0.214359880 0.387088950 0.718973360 H1 H 0.033909520 0.702918060 0.132352570 H2 H 0.825082460 0.595437170 0.452806660 H3 H -0.103096940 0.853771310 -0.155583860 H4 H 0.299061010 1.033971910 -0.407700380 H5 H -0.043381390 1.003588820 -0.410398630 H6 H 0.583155240 0.910216960 -0.142377610 H7 H 0.924098300 0.438683470 0.745576880 H8 H 0.132925380 0.546164260 0.425122800 H9 H 1.061104770 0.287830270 1.033513720 H10 H 0.658946810 0.107629800 1.285630430 H11 H 1.001389210 0.138012800 1.288328700 H12 H 0.374852590 0.231384630 1.020307470 #END data_-174.910_quin_opt_4_4358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 19.2922 _cell_length_b 6.9497 _cell_length_c 7.8671 _cell_angle_alpha 90.0 _cell_angle_beta 43.501 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779459110 0.324016070 0.361803000 C2 C 0.729523860 0.628164540 0.302924360 C3 C 0.675885050 0.284698350 0.573580940 C4 C 0.852069040 0.195211080 0.291146250 C5 C 0.627648680 0.580623270 0.515736300 C6 C 0.811596980 0.500874180 0.214062290 C7 C 0.550683220 0.704986460 0.596600130 C8 C 0.676237850 0.921313400 0.255600270 C9 C 0.575191950 0.872690340 0.467435310 C10 C 0.751999950 0.799537290 0.175735720 C11 C 0.720540890 -0.011760220 0.638196860 C12 C 0.770476140 -0.315908680 0.697075630 C13 C 0.824114950 0.027557500 0.426419050 C14 C 0.647930960 0.117044620 0.708853620 C15 C 0.872351320 -0.268367420 0.484263680 C16 C 0.688403020 -0.188618470 0.785937580 C17 C 0.949316790 -0.392730470 0.403399840 C18 C 0.823762150 -0.609057400 0.744399840 C19 C 0.924808050 -0.560434340 0.532564790 C20 C 0.748000050 -0.487281290 0.824264380 N1 N 0.604230530 0.413287250 0.642643280 N2 N 0.895769470 -0.101031540 0.357356710 O1 O 0.901204100 0.537379810 0.029583630 O2 O 0.598795910 -0.225123950 0.970416480 H1 H 0.531032240 0.382152150 0.793637830 H2 H 0.930459820 0.230803890 0.127993690 H3 H 0.472450300 0.668217840 0.760156190 H4 H 0.694306210 1.053216610 0.156274210 H5 H 0.515256700 0.967430000 0.531400610 H6 H 0.830908770 0.831407090 0.013396570 H7 H 0.968967760 -0.069896310 0.206362030 H8 H 0.569540180 0.081451820 0.872006170 H9 H 1.027549700 -0.355961990 0.239843930 H10 H 0.805693800 -0.740960610 0.843726020 H11 H 0.984743300 -0.655174140 0.468599630 H12 H 0.669091230 -0.519151230 0.986603540 #END data_-174.875_quin_opt_33_5564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 32.0905 _cell_length_b 7.1054 _cell_length_c 6.5237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 91.0534 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217854820 1.910479500 0.466655780 C2 C 0.140008780 1.923635150 0.466877740 C3 C 0.219288610 2.110201470 0.466669770 C4 C 0.254846820 1.810683160 0.466645870 C5 C 0.143585040 2.122377440 0.466792010 C6 C 0.177387430 1.806143130 0.466750830 C7 C 0.107320930 2.231275780 0.466892980 C8 C 0.064557030 1.945731770 0.467244190 C9 C 0.068463930 2.143238010 0.467133360 C10 C 0.100104330 1.838379640 0.467087300 C11 C 0.294825030 2.104695010 0.466693990 C12 C 0.372671080 2.091539380 0.466471900 C13 C 0.293391260 1.904973060 0.466679870 C14 C 0.257833060 2.204491380 0.466703980 C15 C 0.369094820 1.892797090 0.466557640 C16 C 0.335292460 2.209031410 0.466599020 C17 C 0.405358910 1.783898720 0.466456590 C18 C 0.448122830 2.069442750 0.466105240 C19 C 0.444215920 1.871936510 0.466216070 C20 C 0.412575530 2.176794880 0.466262130 N1 N 0.182432260 2.208315870 0.466604890 N2 N 0.330247630 1.806858690 0.466744830 O1 O 0.175539630 1.632710020 0.466759690 O2 O 0.337140250 2.382464530 0.466589820 H1 H 0.184219790 2.350270330 0.466971900 H2 H 0.252348020 1.658027340 0.466596900 H3 H 0.110130730 2.383963050 0.466825000 H4 H 0.033902940 1.878703700 0.467409540 H5 H 0.040729470 2.228573220 0.467268140 H6 H 0.098541810 1.685720420 0.467119920 H7 H 0.328460070 1.664904190 0.466377880 H8 H 0.260331860 2.357147200 0.466752950 H9 H 0.402549150 1.631211500 0.466524510 H10 H 0.478776920 2.136470840 0.465939760 H11 H 0.471950430 1.786601350 0.466081230 H12 H 0.414138070 2.329454140 0.466229590 C21 C 0.279610150 2.383907000 0.966551040 C22 C 0.357456650 2.370787760 0.966504450 C23 C 0.283099440 2.583282080 0.966536900 C24 C 0.240314890 2.296985010 0.966684210 C25 C 0.358788230 2.569908860 0.966398080 C26 C 0.317340680 2.266373840 0.966524880 C27 C 0.397582730 2.666140200 0.966356950 C28 C 0.433138960 2.367378800 0.966609080 C29 C 0.434110840 2.565380340 0.966478940 C30 C 0.395096360 2.272445800 0.966591580 C31 C 0.207741310 2.603240820 0.966820500 C32 C 0.129894800 2.616360090 0.966866950 C33 C 0.204252010 2.403865760 0.966834510 C34 C 0.247036550 2.690162840 0.966687400 C35 C 0.128563220 2.417238990 0.966973320 C36 C 0.170010760 2.720774020 0.966846730 C37 C 0.089768740 2.321007610 0.967014380 C38 C 0.054212500 2.619769030 0.966762120 C39 C 0.053240630 2.421767490 0.966892260 C40 C 0.092255100 2.714702030 0.966779620 N3 N 0.322218190 2.668574800 0.966329670 N4 N 0.165133240 2.318573090 0.967041810 O3 O 0.314910910 2.093038940 0.966556110 O4 O 0.172440530 2.894108930 0.966815160 H13 H 0.323933030 2.810541560 0.966679320 H14 H 0.239044950 2.144121800 0.966651950 H15 H 0.398543720 2.819139470 0.966273330 H16 H 0.462015480 2.290304270 0.966680620 H17 H 0.463831020 2.641019440 0.966504700 H18 H 0.392893950 2.119894570 0.966644100 H19 H 0.163418430 2.176606260 0.966692220 H20 H 0.248306480 2.843026060 0.966719660 H21 H 0.088807710 2.168008400 0.967097940 H22 H 0.025335970 2.696843590 0.966690440 H23 H 0.023520410 2.346128460 0.966866430 H24 H 0.094457490 2.867253300 0.966727170 #END data_-174.748_quin_opt_15_8707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 27.6917 _cell_length_b 7.0739 _cell_length_c 16.5146 _cell_angle_alpha 90.0 _cell_angle_beta 63.3722 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291709410 0.658583430 0.876712420 C2 C 0.372268570 0.660664990 0.907618950 C3 C 0.292562400 0.859148880 0.876865400 C4 C 0.252351570 0.563750120 0.861642760 C5 C 0.370882300 0.860553700 0.906959740 C6 C 0.332286390 0.548134790 0.892381760 C7 C 0.409609390 0.964621930 0.921733630 C8 C 0.450483170 0.672057790 0.937543280 C9 C 0.448737110 0.870753750 0.936758980 C10 C 0.412505290 0.569438450 0.923084350 C11 C 0.214516220 0.864410820 0.846798260 C12 C 0.133957020 0.862329290 0.815891780 C13 C 0.213663200 0.663845400 0.846645330 C14 C 0.253874050 0.959244170 0.861867870 C15 C 0.135343300 0.662440580 0.816550990 C16 C 0.173939230 0.974859510 0.831128870 C17 C 0.096616230 0.558372320 0.801777140 C18 C 0.055742400 0.850936480 0.785967550 C19 C 0.057488470 0.652240520 0.786751850 C20 C 0.093720290 0.953555820 0.800426470 N1 N 0.331748650 0.952314350 0.891907480 N2 N 0.174476930 0.570679960 0.831603210 O1 O 0.332171310 0.373883120 0.892479460 O2 O 0.174054250 1.149111180 0.831031320 H1 H 0.331618400 1.094977530 0.891555520 H2 H 0.253141900 0.410249320 0.862100310 H3 H 0.408479720 1.118198850 0.921203340 H4 H 0.481375260 0.600437930 0.949416100 H5 H 0.478388330 0.952401410 0.948040400 H6 H 0.412341920 0.416067810 0.923134140 H7 H 0.174607230 0.428016730 0.831955150 H8 H 0.253083720 1.112744970 0.861410330 H9 H 0.097745840 0.404795450 0.802307440 H10 H 0.024850280 0.922556360 0.774094780 H11 H 0.027837190 0.570592910 0.775470430 H12 H 0.093883640 1.106926490 0.800376640 C21 C 0.211807590 0.391873740 0.600570940 C22 C 0.131425630 0.407471210 0.569420640 C23 C 0.215272330 0.591896250 0.594068610 C24 C 0.249059910 0.290762390 0.618728700 C25 C 0.137111350 0.606439500 0.563756940 C26 C 0.168920360 0.288613940 0.588307460 C27 C 0.100687530 0.716652140 0.545604010 C28 C 0.053584850 0.431960800 0.538962940 C29 C 0.059604080 0.629679010 0.533462890 C30 C 0.089291840 0.323315430 0.556753430 C31 C 0.293303590 0.584048970 0.624141400 C32 C 0.373685580 0.568451500 0.655291640 C33 C 0.289838880 0.384026470 0.630643670 C34 C 0.256051290 0.685160340 0.605983680 C35 C 0.367999870 0.369483210 0.660955340 C36 C 0.336190840 0.687308800 0.636404920 C37 C 0.404423670 0.259270540 0.679108230 C38 C 0.451526390 0.543961890 0.685749250 C39 C 0.445507160 0.346243680 0.691249300 C40 C 0.415819400 0.652607260 0.667958760 N3 N 0.178155390 0.691313540 0.575991660 N4 N 0.326955840 0.284609210 0.648720670 O3 O 0.165285230 0.114939870 0.593724680 O4 O 0.339826030 0.860982860 0.630987550 H13 H 0.181355830 0.833481830 0.571828670 H14 H 0.244967400 0.137917620 0.623127390 H15 H 0.105120400 0.869510970 0.541276480 H16 H 0.021202270 0.365775170 0.529288450 H17 H 0.031758740 0.716026780 0.519531980 H18 H 0.086154310 0.170443800 0.561557820 H19 H 0.323755350 0.142440880 0.652883670 H20 H 0.260143800 0.838005120 0.601584980 H21 H 0.399990850 0.106411760 0.683435750 H22 H 0.483909010 0.610147530 0.695423680 H23 H 0.473352550 0.259895950 0.705180190 H24 H 0.418956950 0.805478930 0.663154410 #END data_-174.743_quin_opt_15_1554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.0504 _cell_length_b 31.9112 _cell_length_c 15.2025 _cell_angle_alpha 90.0 _cell_angle_beta 122.2068 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253956740 0.528534270 0.584539660 C2 C 0.287114400 0.450441000 0.586677900 C3 C 0.463108800 0.531372110 0.592181790 C4 C 0.140017980 0.564988940 0.579877480 C5 C 0.494754380 0.455423900 0.594284790 C6 C 0.154575790 0.487160270 0.581385670 C7 C 0.618012440 0.419763880 0.599234650 C8 C 0.328978020 0.374814840 0.589033260 C9 C 0.535251590 0.380121210 0.596597900 C10 C 0.207550200 0.409765810 0.584187220 C11 C 0.438425980 0.607198970 0.590264940 C12 C 0.405268410 0.685292260 0.588126760 C13 C 0.229274000 0.604361150 0.582622880 C14 C 0.552364720 0.570744330 0.594927080 C15 C 0.197628420 0.680309360 0.580519880 C16 C 0.537806920 0.648573000 0.593418890 C17 C 0.074370370 0.715969350 0.575570050 C18 C 0.363404880 0.760918400 0.585771510 C19 C 0.157131310 0.755612040 0.578206870 C20 C 0.484832700 0.725967440 0.590617550 N1 N 0.575287840 0.495042000 0.596814080 N2 N 0.117094950 0.640691290 0.577990550 O1 O -0.026906260 0.484090590 0.574752330 O2 O 0.719289160 0.651642680 0.600052410 H1 H 0.723568100 0.497830410 0.602047940 H2 H -0.019474970 0.561410900 0.574087080 H3 H 0.777521040 0.423654640 0.605078460 H4 H 0.266244350 0.343557940 0.587058680 H5 H 0.631639830 0.352863040 0.600433270 H6 H 0.047777320 0.407128010 0.578334440 H7 H -0.031185380 0.637902830 0.572756660 H8 H 0.711857670 0.574322380 0.600717480 H9 H -0.085138140 0.712078640 0.569726280 H10 H 0.426138640 0.792175320 0.587746170 H11 H 0.060743150 0.782870250 0.574371540 H12 H 0.644605570 0.728605270 0.596470300 C21 C 0.949471100 0.951115520 0.840921920 C22 C 0.916675800 0.872999130 0.837762100 C23 C 0.739755620 0.953779390 0.832774440 C24 C 1.063497610 0.987662640 0.846314720 C25 C 0.708464600 0.877809340 0.829679620 C26 C 1.049350000 0.909826470 0.843836270 C27 C 0.585089270 0.842048940 0.823984480 C28 C 0.875136680 0.797342270 0.834392070 C29 C 0.668293750 0.802477090 0.826359270 C30 C 0.996681410 0.832392210 0.839970250 C31 C 0.764065490 1.029622090 0.835663460 C32 C 0.796860700 1.107738500 0.838823210 C33 C 0.973780880 1.026958230 0.843810870 C34 C 0.650038990 0.993075000 0.830270690 C35 C 1.005071900 1.102928290 0.846905690 C36 C 0.664186600 1.070911170 0.832749140 C37 C 1.128447220 1.138688650 0.852600800 C38 C 0.838399730 1.183395350 0.842193140 C39 C 1.045242660 1.178260520 0.850225930 C40 C 0.716855000 1.148345400 0.836614950 N3 N 0.627493160 0.917358390 0.827417660 N4 N 1.086043350 1.063379260 0.849167690 O3 O 1.231324300 0.906907740 0.850900790 O4 O 0.482212120 1.073829900 0.825684450 H13 H 0.478806820 0.920022890 0.821834300 H14 H 1.223428590 0.984217390 0.852473600 H15 H 0.425141520 0.845807040 0.817776090 H16 H 0.938213680 0.766139140 0.836153640 H17 H 0.571809840 0.775140310 0.821948540 H18 H 1.156887120 0.829887270 0.846203380 H19 H 1.234729770 1.060714720 0.854751090 H20 H 0.490108010 0.996520240 0.824111820 H21 H 1.288394900 1.134930600 0.858809160 H22 H 0.775322640 1.214598480 0.840431490 H23 H 1.141726490 1.205597350 0.854636630 H24 H 0.556649290 1.150850370 0.830381860 #END data_-174.651_quin_opt_33_4997 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 31.0349 _cell_length_b 7.0729 _cell_length_c 7.0443 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855118260 0.660191410 0.272609540 C2 C 0.816284290 0.687881830 -0.037336870 C3 C 0.857769160 0.860382250 0.278809660 C4 C 0.872647320 0.553147100 0.419711130 C5 C 0.820015180 0.886687590 -0.022649950 C6 C 0.833856570 0.563000930 0.111209490 C7 C 0.802921570 1.002735040 -0.166789320 C8 C 0.778707550 0.724105590 -0.337659820 C9 C 0.782596380 0.921608420 -0.321670120 C10 C 0.795468040 0.609741520 -0.196397050 C11 C 0.895477340 0.840806890 0.579685390 C12 C 0.934311340 0.813116490 0.889631800 C13 C 0.892826470 0.640616070 0.573485270 C14 C 0.877948270 0.947851230 0.432583950 C15 C 0.930580450 0.614310720 0.874944880 C16 C 0.916739030 0.937997400 0.741085590 C17 C 0.947674060 0.498263250 1.019084110 C18 C 0.971888110 0.776892720 1.189954610 C19 C 0.967999280 0.579389890 1.173964910 C20 C 0.955127620 0.891256780 1.048691840 N1 N 0.840305340 0.965710720 0.132210750 N2 N 0.910290280 0.535287630 0.720084320 O1 O 0.831249390 0.389273470 0.103434080 O2 O 0.919346270 1.111724870 0.748860850 H1 H 0.842508110 1.107867320 0.139838800 H2 H 0.869926750 0.400392570 0.409366860 H3 H 0.805819420 1.155459410 -0.155258720 H4 H 0.762701080 0.662537810 -0.459849530 H5 H 0.769532650 1.012420650 -0.431875800 H6 H 0.793200560 0.456812130 -0.202975250 H7 H 0.908087480 0.393130990 0.712456140 H8 H 0.880668840 1.100605760 0.442928220 H9 H 0.944776240 0.345538920 1.007553650 H10 H 0.987894610 0.838460500 1.312144320 H11 H 0.981063040 0.488577690 1.284170730 H12 H 0.957395100 1.044186200 1.055270170 C21 C 0.644881740 0.160191540 0.772609540 C22 C 0.683715710 0.187882000 0.462663130 C23 C 0.642230830 0.360382370 0.778809650 C24 C 0.627352670 0.053147210 0.919711130 C25 C 0.679984810 0.386687760 0.477350030 C26 C 0.666143430 0.063001080 0.611209490 C27 C 0.697078420 0.502735220 0.333210660 C28 C 0.721292450 0.224105790 0.162340170 C29 C 0.717403610 0.421608620 0.178329860 C30 C 0.704531960 0.109741710 0.303602950 C31 C 0.604522660 0.340806980 1.079685380 C32 C 0.565688650 0.313116540 1.389631780 C33 C 0.607173530 0.140616160 1.073485260 C34 C 0.622051720 0.447851340 0.932583930 C35 C 0.569419550 0.114310770 1.374944880 C36 C 0.583260960 0.437997470 1.241085570 C37 C 0.552325940 -0.001736710 1.519084120 C38 C 0.528111880 0.276892730 1.689954600 C39 C 0.532000720 0.079389900 1.673964910 C40 C 0.544872370 0.391256810 1.548691820 N3 N 0.659694650 0.465710860 0.632210730 N4 N 0.589709710 0.035287700 1.220084320 O3 O 0.668750610 -0.110726380 0.603434090 O4 O 0.580653720 0.611724930 1.248860810 H13 H 0.657491870 0.607867460 0.639838770 H14 H 0.630073250 -0.099607320 0.909366870 H15 H 0.694180570 0.655459590 0.344741250 H16 H 0.737298920 0.162538040 0.040150460 H17 H 0.730467340 0.512420870 0.068124170 H18 H 0.706799440 -0.043187680 0.297024760 H19 H 0.591912520 -0.106868940 1.212456150 H20 H 0.619331140 0.600605860 0.942928190 H21 H 0.555223760 -0.154461040 1.507553660 H22 H 0.512105380 0.338460500 1.812144300 H23 H 0.518936960 -0.011422310 1.784170730 H24 H 0.542604890 0.544186220 1.555270150 #END data_-174.631_quin_opt_14_301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.3441 _cell_length_b 28.6419 _cell_length_c 7.1967 _cell_angle_alpha 90.0 _cell_angle_beta 86.6151 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.044615700 1.003133080 0.606796450 C2 C 1.030044200 1.076766790 0.794026060 C3 C 0.962494540 0.979278230 0.762956790 C4 C 1.089998710 0.978672420 0.443129170 C5 C 0.948653880 1.050950730 0.944568040 C6 C 1.082855690 1.053918980 0.615390180 C7 C 0.899531900 1.073689050 1.113820800 C8 C 1.011949100 1.147090970 0.982912390 C9 C 0.931126300 1.121093870 1.131724190 C10 C 1.060396530 1.124867740 0.816538220 C11 C 0.973450500 0.907023060 0.587005760 C12 C 0.988022100 0.833389320 0.399776170 C13 C 1.055571760 0.930877890 0.430845440 C14 C 0.928067420 0.931483690 0.750672980 C15 C 1.069412420 0.859205390 0.249234190 C16 C 0.935210440 0.856237130 0.578411970 C17 C 1.118534470 0.836467080 0.079981490 C18 C 1.006117370 0.763065150 0.210889930 C19 C 1.086940170 0.789062250 0.062078130 C20 C 0.957669940 0.785288370 0.377264090 N1 N 0.917880280 1.003793930 0.924995460 N2 N 1.100185950 0.906362160 0.268806720 O1 O 1.154081070 1.075216320 0.481147470 O2 O 0.863985330 0.834939770 0.712654790 H1 H 0.859312850 0.986113350 1.034137810 H2 H 1.152636440 0.998257460 0.326966660 H3 H 0.837011230 1.053795230 1.229336510 H4 H 1.035894560 1.184214500 0.998978680 H5 H 0.892667100 1.138255750 1.262787170 H6 H 1.123077890 1.143553490 0.698222620 H7 H 1.158753340 0.924042790 0.159664400 H8 H 0.865429690 0.911898650 0.866835490 H9 H 1.181055170 0.856360860 -0.035534250 H10 H 0.982172010 0.725941590 0.194823660 H11 H 1.125399400 0.771900320 -0.068984890 H12 H 0.894988510 0.766602600 0.495579640 C21 C 0.455384300 0.038423790 0.893203540 C22 C 0.469955800 -0.035209920 0.705973930 C23 C 0.537505460 0.062278640 0.737043200 C24 C 0.410001300 0.062884450 1.056870830 C25 C 0.551346120 -0.009393860 0.555431960 C26 C 0.417144310 -0.012362110 0.884609810 C27 C 0.600468110 -0.032132190 0.386179200 C28 C 0.488050900 -0.105534100 0.517087610 C29 C 0.568873700 -0.079537000 0.368275810 C30 C 0.439603470 -0.083310870 0.683461780 C31 C 0.526549510 0.134533810 0.912994240 C32 C 0.511977900 0.208167550 1.100223820 C33 C 0.444428240 0.110678980 1.069154560 C34 C 0.571932580 0.110073180 0.749327010 C35 C 0.430587580 0.182351480 1.250765800 C36 C 0.564789570 0.185319740 0.921588030 C37 C 0.381465530 0.205089790 1.420018500 C38 C 0.493882640 0.278491720 1.289110070 C39 C 0.413059840 0.252494620 1.437921870 C40 C 0.542330060 0.256268500 1.122735900 N3 N 0.582119720 0.037762940 0.575004540 N4 N 0.399814050 0.135194710 1.231193280 O3 O 0.345918930 -0.033659450 1.018852530 O4 O 0.636014670 0.206617100 0.787345210 H13 H 0.640687150 0.055443520 0.465862180 H14 H 0.347363570 0.043299410 1.173033340 H15 H 0.662988770 -0.012238360 0.270663490 H16 H 0.464105440 -0.142657630 0.501021320 H17 H 0.607332900 -0.096698880 0.237212820 H18 H 0.376922110 -0.101996620 0.801777380 H19 H 0.341246660 0.117514080 1.340335600 H20 H 0.634570310 0.129658220 0.633164500 H21 H 0.318944840 0.185196010 1.535534240 H22 H 0.517827990 0.315615280 1.305176330 H23 H 0.374600600 0.269656550 1.568984890 H24 H 0.605011490 0.274954270 1.004420360 #END data_-174.556_quin_opt_15_3032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 27.6532 _cell_length_b 7.0758 _cell_length_c 16.117 _cell_angle_alpha 91.0368 _cell_angle_beta 113.2616 _cell_angle_gamma 90.0035 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390609500 1.204053370 0.363654660 C2 C 0.294597610 1.189089070 0.332519020 C3 C 0.390612880 1.003740860 0.357553940 C4 C 0.437053570 1.305005630 0.381527390 C5 C 0.297254200 0.989803790 0.327336280 C6 C 0.341680660 1.307795910 0.351184270 C7 C 0.251621190 0.879741760 0.309406860 C8 C 0.201447670 1.165216950 0.301964030 C9 C 0.204523850 0.967178030 0.296963320 C10 C 0.246187320 1.273709090 0.319584300 C11 C 0.483698540 1.010990280 0.387420210 C12 C 0.579710460 1.025954550 0.418555910 C13 C 0.483695180 1.211302760 0.393520990 C14 C 0.437254500 0.910037990 0.369547450 C15 C 0.577053870 1.225239830 0.423738650 C16 C 0.532627410 0.907247710 0.399890580 C17 C 0.622686840 1.335301880 0.441668090 C18 C 0.672860390 1.049826670 0.449110990 C19 C 0.669784210 1.247865590 0.454111690 C20 C 0.628120750 0.941334530 0.431490720 N1 N 0.344354990 0.904475580 0.339822940 N2 N 0.529953110 1.310568020 0.411251970 O1 O 0.340934140 1.481729000 0.356235950 O2 O 0.533373950 0.733314590 0.394839040 H1 H 0.345283580 0.762134790 0.335634470 H2 H 0.435325200 1.458079090 0.385655500 H3 H 0.253738990 0.726638670 0.305450530 H4 H 0.164272820 1.231761840 0.292077060 H5 H 0.169602780 0.880948980 0.283157810 H6 H 0.245607570 1.426810960 0.324045300 H7 H 0.529024460 1.452908850 0.415440400 H8 H 0.438982860 0.756964530 0.365419350 H9 H 0.620569100 1.488404930 0.445624470 H10 H 0.710035270 0.983281750 0.458998020 H11 H 0.704705340 1.334094580 0.467917250 H12 H 0.628700520 0.788232630 0.427029700 C21 C 0.358196970 1.477841340 0.141330480 C22 C 0.454268770 1.474234800 0.172466700 C23 C 0.358707060 1.277312680 0.141466050 C24 C 0.311483670 1.573396920 0.126248080 C25 C 0.452122450 1.274423310 0.171702620 C26 C 0.406870880 1.587492240 0.157117630 C27 C 0.498047830 1.169648960 0.186566580 C28 C 0.547500740 1.461366730 0.202743590 C29 C 0.544931560 1.262754050 0.201832660 C30 C 0.502472980 1.564677290 0.188146230 C31 C 0.265581840 1.273534640 0.111382860 C32 C 0.169510020 1.277141160 0.080246580 C33 C 0.265071730 1.474063270 0.111247220 C34 C 0.312295120 1.177979020 0.126465270 C35 C 0.171656340 1.476952640 0.081010650 C36 C 0.216907910 1.163883710 0.095595730 C37 C 0.125730990 1.581727020 0.066146680 C38 C 0.076278060 1.290009230 0.049969600 C39 C 0.078847240 1.488621910 0.050880530 C40 C 0.121305820 1.186698670 0.064566960 N3 N 0.405229850 1.183426340 0.156456140 N4 N 0.218548910 1.567949580 0.096257150 O3 O 0.407171710 1.761700450 0.157248980 O4 O 0.216607060 0.989675470 0.095464230 H13 H 0.404665770 1.040810140 0.156401220 H14 H 0.312820070 1.726841430 0.126686440 H15 H 0.496322030 1.016132560 0.185953850 H16 H 0.584513330 1.532384300 0.214784900 H17 H 0.580081470 1.180567360 0.213232600 H18 H 0.502660390 1.718011330 0.188247130 H19 H 0.219113050 1.710565840 0.096312120 H20 H 0.310958720 1.024534520 0.126026920 H21 H 0.127456730 1.735243370 0.066759360 H22 H 0.039265440 1.218991640 0.037928220 H23 H 0.043697270 1.570808550 0.039480540 H24 H 0.121118380 1.033364590 0.064466080 #END data_-174.551_quin_opt_2_3223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.7623 _cell_length_b 7.0681 _cell_length_c 14.0808 _cell_angle_alpha 92.6569 _cell_angle_beta 135.4531 _cell_angle_gamma 123.4624 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215638580 0.816045780 0.667937150 C2 C 0.073743780 0.558975930 0.366357730 C3 C 0.209421050 0.606547070 0.667410670 C4 C 0.287282490 1.038549500 0.814154870 C5 C 0.071382210 0.357101090 0.374092410 C6 C 0.146777540 0.801506970 0.514539010 C7 C 0.000733170 0.127229110 0.230470910 C8 C -0.064076420 0.299981750 0.073862450 C9 C -0.065802860 0.100434180 0.082899120 C10 C 0.005155570 0.525889760 0.214627830 C11 C 0.346980880 0.848501330 0.959969060 C12 C 0.488875600 1.105571030 1.261548450 C13 C 0.353198320 1.057999890 0.960495510 C14 C 0.275337080 0.625997740 0.813751490 C15 C 0.491237170 1.307445880 1.253813780 C16 C 0.415842030 0.863040280 1.113367350 C17 C 0.561886100 1.537317720 1.397435130 C18 C 0.626695610 1.364564930 1.554043560 C19 C 0.628422050 1.564112500 1.545006880 C20 C 0.557463620 1.138656920 1.413278180 N1 N 0.138036920 0.386179110 0.521723140 N2 N 0.424582570 1.278367990 1.106183190 O1 O 0.151098310 0.981571940 0.512676170 O2 O 0.411520980 0.682974880 1.115229980 H1 H 0.135306630 0.240107680 0.524543450 H2 H 0.289453550 1.194248330 0.809103530 H3 H -0.000969680 -0.027672750 0.236652960 H4 H -0.116693480 0.276216320 -0.042645010 H5 H -0.119878240 -0.077497700 -0.026968300 H6 H 0.009095340 0.684616240 0.213250940 H7 H 0.427312840 1.424439430 1.103362760 H8 H 0.273166020 0.470298910 0.818802820 H9 H 0.563588970 1.692219570 1.391253200 H10 H 0.679312580 1.388330220 1.670550980 H11 H 0.682497440 1.742044380 1.654874420 H12 H 0.553523950 0.979930590 1.414655210 #END data_-174.517_quin_opt_14_5814__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 10.9656 _cell_length_b 18.0147 _cell_length_c 7.6439 _cell_angle_alpha 90.0 _cell_angle_beta 97.2502 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.981938840 0.006136290 0.188985360 C2 C 1.097072850 -0.069014570 0.430938080 C3 C 0.883228520 0.011534890 0.291807600 C4 C 0.972438120 0.040001070 0.023862900 C5 C 0.995469780 -0.061588420 0.526735920 C6 C 1.095489040 -0.035165100 0.255113820 C7 C 0.999460020 -0.094537350 0.694578760 C8 C 1.204187440 -0.141620830 0.670517720 C9 C 1.102659660 -0.133906460 0.764645970 C10 C 1.200555110 -0.109352880 0.505646190 C11 C 0.768061250 0.084674220 0.061014650 C12 C 0.652927170 0.159825050 -0.180938140 C13 C 0.866771510 0.079275590 -0.041807660 C14 C 0.777561930 0.050809480 0.226137080 C15 C 0.754530250 0.152398900 -0.276735980 C16 C 0.654511010 0.125975660 -0.005113850 C17 C 0.750540040 0.185347780 -0.444578790 C18 C 0.545812570 0.232431230 -0.420517820 C19 C 0.647340340 0.224716860 -0.514646080 C20 C 0.549444890 0.200163280 -0.255646300 N1 N 0.893312230 -0.022254750 0.455591380 N2 N 0.856687760 0.113065270 -0.205591480 O1 O 1.182151650 -0.040431160 0.167651530 O2 O 0.567848310 0.131241620 0.082348330 H1 H 0.822039440 -0.017564340 0.526485360 H2 H 1.050065850 0.034502810 -0.050510640 H3 H 0.921304020 -0.088772330 0.767988510 H4 H 1.284424130 -0.172637660 0.727085160 H5 H 1.104734490 -0.159046950 0.894131740 H6 H 1.276743420 -0.113918640 0.428476300 H7 H 0.927960650 0.108374850 -0.276485340 H8 H 0.699934210 0.056307750 0.300510620 H9 H 0.828695950 0.179582790 -0.517988660 H10 H 0.465575810 0.263448040 -0.477085350 H11 H 0.645265410 0.249857380 -0.644131970 H12 H 0.473256540 0.204729090 -0.178476450 C21 C 0.268061160 1.084674190 0.561014640 C22 C 0.152927150 1.159825060 0.319061930 C23 C 0.366771480 1.079275590 0.458192400 C24 C 0.277561880 1.050809410 0.726137100 C25 C 0.254530220 1.152398900 0.223264080 C26 C 0.154510970 1.125975590 0.494886180 C27 C 0.250539980 1.185347840 0.055421240 C28 C 0.045812560 1.232431320 0.079482300 C29 C 0.147340340 1.224716940 -0.014645960 C30 C 0.049444890 1.200163360 0.244353820 C31 C 0.481938760 1.006136260 0.688985340 C32 C 0.597072830 0.930985430 0.930938130 C33 C 0.383228490 1.011534890 0.791807660 C34 C 0.472438070 1.040001000 0.523862910 C35 C 0.495469760 0.938411580 1.026735970 C36 C 0.595488990 0.964834820 0.755113830 C37 C 0.499459960 0.905462690 1.194578770 C38 C 0.704187440 0.858379240 1.170517800 C39 C 0.602659660 0.866093620 1.264646060 C40 C 0.700555120 0.890647190 1.005646280 N3 N 0.356687770 1.113065230 0.294408620 N4 N 0.393312250 0.977745210 0.955591480 O3 O 0.067848350 1.131241650 0.582348480 O4 O 0.682151690 0.959568860 0.667651650 H13 H 0.427960560 1.108374830 0.223514640 H14 H 0.199934160 1.056307680 0.800510640 H15 H 0.328695980 1.179582820 -0.017988510 H16 H -0.034424130 1.263448150 0.022914850 H17 H 0.145265510 1.249857440 -0.144131730 H18 H -0.026743420 1.204729130 0.321523710 H19 H 0.322039360 0.982435630 1.026485330 H20 H 0.550065800 1.034502730 0.449489370 H21 H 0.421304060 0.911227690 1.267988650 H22 H 0.784424200 0.827362440 1.227085320 H23 H 0.604734590 0.840953100 1.394131950 H24 H 0.776743460 0.886081380 0.928476430 #END data_-174.516_quin_opt_14_1480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 236.0641 _cell_length_b 22.019 _cell_length_c 5.1007 _cell_angle_alpha 90.0 _cell_angle_beta 115.3165 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.986605880 0.049526810 -0.242621200 C2 C 0.985095890 0.126222660 0.083757890 C3 C 0.980020810 0.049216880 -0.411615650 C4 C 0.990417270 0.012588280 -0.321553210 C5 C 0.978572540 0.123778050 -0.093640840 C6 C 0.989497500 0.088780990 0.017666170 C7 C 0.974470460 0.160070510 -0.025353430 C8 C 0.983323690 0.200644030 0.392360900 C9 C 0.976845720 0.197861900 0.214557070 C10 C 0.987364580 0.165052960 0.325963820 C11 C 0.981246620 -0.025111210 -0.734419160 C12 C 0.982756610 -0.101807100 -1.060798230 C13 C 0.987831680 -0.024801320 -0.565424680 C14 C 0.977435230 0.011827320 -0.655487350 C15 C 0.989279950 -0.099362500 -0.883399500 C16 C 0.978355000 -0.064365400 -0.994706740 C17 C 0.993382040 -0.135654940 -0.951686700 C18 C 0.984528810 -0.176228510 -1.369401000 C19 C 0.991006780 -0.173446380 -1.191597180 C20 C 0.980487920 -0.140637440 -1.303003930 N1 N 0.976266720 0.085996390 -0.331840690 N2 N 0.991585780 -0.061580840 -0.645199840 O1 O 0.995207520 0.089647610 0.167010960 O2 O 0.972644980 -0.065232090 -1.144051260 H1 H 0.971597920 0.085098260 -0.455570630 H2 H 0.995431020 0.014196800 -0.186274790 H3 H 0.969459640 0.158130670 -0.161911260 H4 H 0.985117270 0.230465480 0.579668580 H5 H 0.973640820 0.225641890 0.265065230 H6 H 0.992391610 0.165758300 0.457123090 H7 H 0.996254580 -0.060682660 -0.521469730 H8 H 0.972421480 0.010218790 -0.790765780 H9 H 0.998392860 -0.133715160 -0.815129050 H10 H 0.982735220 -0.206049990 -1.556708660 H11 H 0.994211670 -0.201226420 -1.242105510 H12 H 0.975460890 -0.141342780 -1.434163390 C21 C 0.013394060 0.974155910 -0.757379870 C22 C 0.014904060 0.897460120 -1.083759160 C23 C 0.019979130 0.974466020 -0.588386070 C24 C 0.009582670 1.011094330 -0.678447450 C25 C 0.021427400 0.899904910 -0.906361070 C26 C 0.010502450 0.934901660 -1.017666970 C27 C 0.025529490 0.863612580 -0.974648920 C28 C 0.016676260 0.823038820 -1.392362390 C29 C 0.023154230 0.825821130 -1.214559200 C30 C 0.012635360 0.858629760 -1.325964890 C31 C 0.018753330 1.048794060 -0.265582390 C32 C 0.017243330 1.125489890 0.060796880 C33 C 0.012168260 1.048483990 -0.434576210 C34 C 0.022564720 1.011855650 -0.344514600 C35 C 0.010719990 1.123045110 -0.116601210 C36 C 0.021644940 1.088048320 -0.005295080 C37 C 0.006617900 1.159337430 -0.048313560 C38 C 0.015471130 1.199911230 0.369399880 C39 C 0.008993160 1.197128920 0.191596700 C40 C 0.019512030 1.164320280 0.303002380 N3 N 0.023733230 0.937686630 -0.668161430 N4 N 0.008414160 1.085263390 -0.354800650 O3 O 0.004792420 0.934034880 -1.167011190 O4 O 0.027354970 1.088915180 0.144048880 H13 H 0.028402030 0.938584890 -0.544431950 H14 H 0.004568920 1.009485670 -0.813725380 H15 H 0.030540310 0.865552550 -0.838091580 H16 H 0.014882670 0.793217330 -1.579669910 H17 H 0.026359130 0.798041230 -1.265067700 H18 H 0.007608340 0.857924290 -1.457123650 H19 H 0.003745360 1.084365080 -0.478530300 H20 H 0.027578470 1.013464320 -0.209236670 H21 H 0.001607080 1.157397500 -0.184870720 H22 H 0.017264720 1.229732770 0.556707370 H23 H 0.005788270 1.224908870 0.242105360 H24 H 0.024539060 1.165025770 0.434161340 #END data_-174.504_quin_opt_15_17828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.5657 _cell_length_b 10.509 _cell_length_c 30.279 _cell_angle_alpha 90.0 _cell_angle_beta 70.7436 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435458450 1.182769940 -0.008435570 C2 C 0.474759800 1.204131350 -0.093975780 C3 C 0.333557670 1.083040250 -0.006452230 C4 C 0.464170000 1.219046420 0.032017060 C5 C 0.372039520 1.104159210 -0.089635140 C6 C 0.512135150 1.249107170 -0.053128980 C7 C 0.338342540 1.063062150 -0.129273390 C8 C 0.508204700 1.220130950 -0.176872940 C9 C 0.405901690 1.120664300 -0.172170280 C10 C 0.541511270 1.260740780 -0.138016770 C11 C 0.291878130 1.058607910 0.076553860 C12 C 0.252576700 1.037246550 0.162094090 C13 C 0.393778820 1.158337640 0.074570540 C14 C 0.263166590 1.022331370 0.036101260 C15 C 0.355296980 1.137218680 0.157753450 C16 C 0.215201450 0.992270620 0.121247290 C17 C 0.388993950 1.178315800 0.197391680 C18 C 0.219131700 1.021247040 0.244991250 C19 C 0.321434710 1.120713690 0.240288580 C20 C 0.185825130 0.980637210 0.206135080 N1 N 0.305577100 1.047581380 -0.046755750 N2 N 0.421759400 1.193796460 0.114874090 O1 O 0.600989230 1.335917740 -0.055514670 O2 O 0.126347180 0.905460190 0.123633000 H1 H 0.232889720 0.976273660 -0.044517990 H2 H 0.542862510 1.295794180 0.028961010 H3 H 0.259388060 0.986235280 -0.125870080 H4 H 0.560261860 1.264378710 -0.210708000 H5 H 0.379123780 1.088191190 -0.202483710 H6 H 0.619698070 1.337119890 -0.140047560 H7 H 0.494446870 1.265104190 0.112636270 H8 H 0.184474090 0.945583620 0.039157310 H9 H 0.467948350 1.255142650 0.193988410 H10 H 0.167074450 0.976999320 0.278826320 H11 H 0.348212530 1.153186790 0.270602070 H12 H 0.107638340 0.904258040 0.208165900 #END data_-174.497_quin_opt_14_8423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3462 _cell_length_b 4.2082 _cell_length_c 29.6414 _cell_angle_alpha 90.0 _cell_angle_beta 131.8203 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207861550 1.001405230 1.061126510 C2 C 0.242616580 1.236504000 0.996778820 C3 C 0.310285050 1.157738780 1.111894630 C4 C 0.143099740 0.814656640 1.068503450 C5 C 0.343794420 1.385755160 1.049169650 C6 C 0.168630950 1.034280980 1.000109710 C7 C 0.412957140 1.577831680 1.044676990 C8 C 0.281072560 1.472067000 0.936719730 C9 C 0.381502000 1.619341600 0.989092490 C10 C 0.212982480 1.283228390 0.940976250 C11 C 0.280227950 0.935743120 1.176120640 C12 C 0.245472960 0.700644170 1.240468350 C13 C 0.177804490 0.779409380 1.125352530 C14 C 0.344989740 1.122491740 1.168743720 C15 C 0.144295120 0.551393010 1.188077520 C16 C 0.319458530 0.902867410 1.237137450 C17 C 0.075132420 0.359316450 1.192570150 C18 C 0.207017050 0.465080940 1.300527440 C19 C 0.106587610 0.317806340 1.248154670 C20 C 0.275107130 0.653919550 1.296270910 N1 N 0.374154380 1.342652820 1.104222320 N2 N 0.113935140 0.594495380 1.133024870 O1 O 0.079899740 0.900287520 0.955499570 O2 O 0.408189850 1.036860460 1.281747620 H1 H 0.446564770 1.451996740 1.140954970 H2 H 0.065330510 0.699158450 1.028483030 H3 H 0.490667020 1.692314480 1.084981360 H4 H 0.257515010 1.506731600 0.893471850 H5 H 0.435436110 1.767958680 0.986162060 H6 H 0.134848760 1.165131210 0.901763770 H7 H 0.041524730 0.485151620 1.096292170 H8 H 0.422758970 1.237989940 1.208764140 H9 H -0.002577430 0.244833490 1.152265830 H10 H 0.230574650 0.430416150 1.343775330 H11 H 0.052653530 0.169189100 1.251085160 H12 H 0.353240830 0.772016760 1.335483420 #END data_-174.484_quin_opt_2_8898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5011 _cell_length_b 7.5351 _cell_length_c 16.5019 _cell_angle_alpha 109.5512 _cell_angle_beta 84.1876 _cell_angle_gamma 124.0954 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978092710 0.717077290 0.836021660 C2 C 0.857982900 0.594757770 0.679777710 C3 C 0.773204700 0.529440560 0.843162770 C4 C 1.132090840 0.863968900 0.908262850 C5 C 0.657004640 0.411133170 0.691215330 C6 C 1.030793650 0.759071290 0.752430700 C7 C 0.494610440 0.256566670 0.620622330 C8 C 0.731945320 0.467230450 0.528523190 C9 C 0.532690380 0.285261330 0.540601740 C10 C 0.891735550 0.619354090 0.597713790 C11 C 0.882323820 0.641086680 0.994901490 C12 C 1.002433580 0.763406280 1.151145490 C13 C 1.087211790 0.828723500 0.987760430 C14 C 0.728325730 0.494195030 0.922660340 C15 C 1.203411840 0.947030880 1.139707860 C16 C 0.829622920 0.599092640 1.078492500 C17 C 1.365806010 1.101597420 1.210300820 C18 C 1.128471080 0.890933730 1.302399990 C19 C 1.327726010 1.072902850 1.290321440 C20 C 0.968680840 0.738810080 1.233209390 N1 N 0.621105880 0.384384500 0.771166040 N2 N 1.239310630 0.973779510 1.059757200 O1 O 1.207895680 0.921147360 0.745015670 O2 O 0.652520750 0.437016780 1.085907560 H1 H 0.476667230 0.251876640 0.777750110 H2 H 1.286760220 1.005434960 0.899988110 H3 H 0.340289800 0.115582930 0.629534900 H4 H 0.759466090 0.487580690 0.465449560 H5 H 0.406390620 0.165066550 0.486650730 H6 H 1.047721200 0.762091030 0.591312980 H7 H 1.383749310 1.106287320 1.053173040 H8 H 0.573656350 0.352728970 0.930935090 H9 H 1.520126630 1.242581210 1.201388330 H10 H 1.100950260 0.870583570 1.365473670 H11 H 1.454025750 1.193097670 1.344272550 H12 H 0.812695230 0.596073110 1.239610260 #END data_-174.247_quin_opt_15_10886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 31.1763 _cell_length_b 7.0659 _cell_length_c 13.0908 _cell_angle_alpha 90.0 _cell_angle_beta 86.8951 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179792340 0.252487030 0.666846500 C2 C 0.260040480 0.239499130 0.649384470 C3 C 0.179169920 0.051688430 0.666105050 C4 C 0.141259440 0.352705090 0.675693370 C5 C 0.257206090 0.039679600 0.649080390 C6 C 0.221032670 0.357507540 0.658354990 C7 C 0.295028840 -0.069692240 0.640393630 C8 C 0.337861620 0.217513790 0.632484600 C9 C 0.334681150 0.018936120 0.632249020 C10 C 0.300783440 0.325333750 0.640974130 C11 C 0.101335610 0.056991350 0.683129160 C12 C 0.021087450 0.069979240 0.700591130 C13 C 0.101958010 0.257789940 0.683870550 C14 C 0.139868480 -0.043226740 0.674282340 C15 C 0.023921840 0.269798760 0.700895210 C16 C 0.060095250 -0.048029190 0.691620720 C17 C -0.013900890 0.379170640 0.709581930 C18 C -0.056733680 0.091964590 0.717490900 C19 C -0.053553200 0.290542260 0.717726480 C20 C -0.019655500 -0.015855380 0.709001370 N1 N 0.217555300 -0.046838520 0.657260530 N2 N 0.063572610 0.356316850 0.692715110 O1 O 0.222194210 0.531877280 0.658873780 O2 O 0.058933700 -0.222398930 0.691101760 H1 H 0.216324120 -0.189563260 0.657083750 H2 H 0.143180030 0.506188450 0.675925660 H3 H 0.292787100 -0.223207290 0.640172970 H4 H 0.369153300 0.284994940 0.626034290 H5 H 0.363616870 -0.066772670 0.625623070 H6 H 0.301740180 0.478817030 0.641457490 H7 H 0.064803820 0.499041640 0.692891920 H8 H 0.137947890 -0.196710090 0.674050040 H9 H -0.011659190 0.532685640 0.709802570 H10 H -0.088025370 0.024483420 0.723941140 H11 H -0.082488970 0.376251000 0.724352410 H12 H -0.020612260 -0.169338680 0.708518050 C21 C 0.101641760 0.604525070 0.929879300 C22 C 0.021438730 0.587983750 0.948029900 C23 C 0.102844500 0.404347650 0.937925020 C24 C 0.139881360 0.706165130 0.917282470 C25 C 0.024850400 0.388887410 0.955596550 C26 C 0.060101780 0.707390040 0.934660710 C27 C -0.012652660 0.278146590 0.968364530 C28 C -0.056311540 0.562570730 0.965939340 C29 C -0.052557400 0.364729590 0.973391350 C30 C -0.019548490 0.671734590 0.953426990 C31 C 0.180656130 0.413103630 0.920498740 C32 C 0.260859180 0.429644930 0.902348210 C33 C 0.179453410 0.613281030 0.912453090 C34 C 0.142416560 0.311463530 0.933095530 C35 C 0.257447510 0.628741270 0.894781560 C36 C 0.222196140 0.310238620 0.915717300 C37 C 0.294950550 0.739482130 0.882013610 C38 C 0.338609440 0.455057980 0.884438880 C39 C 0.334855300 0.652899120 0.876986860 C40 C 0.301846380 0.345894120 0.896951230 N3 N 0.064747530 0.304404990 0.950457500 N4 N 0.217550410 0.713223660 0.899920570 O3 O 0.058436360 0.881191330 0.927800730 O4 O 0.223861570 0.136437340 0.922577440 H13 H 0.066391080 0.162134470 0.955824330 H14 H 0.137517330 0.859111650 0.911470900 H15 H -0.009967420 0.125190140 0.974164630 H16 H -0.087795320 0.628446590 0.970018710 H17 H -0.081242680 0.277975880 0.983213700 H18 H -0.020948750 0.824718870 0.947361860 H19 H 0.215906810 0.855494220 0.894553710 H20 H 0.144780590 0.158517000 0.938907110 H21 H 0.292265350 0.892438530 0.876213550 H22 H 0.370093230 0.389182100 0.880359570 H23 H 0.363540620 0.739652780 0.867164530 H24 H 0.303246680 0.192909800 0.903016310 #END data_-174.206_quin_opt_18_7314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.0741 _cell_length_b 24.9591 _cell_length_c 18.3316 _cell_angle_alpha 90.0 _cell_angle_beta 153.3604 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602421420 0.183046000 0.507588270 C2 C 0.163763780 0.261917470 0.319818250 C3 C 0.408231600 0.184671930 0.510305900 C4 C 0.905338790 0.144109760 0.597097110 C5 C -0.017590680 0.261378280 0.327764380 C6 C 0.486861890 0.222336490 0.410396380 C7 C -0.325873880 0.299704190 0.239919430 C8 C -0.271077370 0.338482760 0.137694810 C9 C -0.449339440 0.337594270 0.146457870 C10 C 0.031810760 0.300914400 0.223841740 C11 C 0.826179910 0.108213750 0.692328860 C12 C 1.264837800 0.029342280 0.880099010 C13 C 1.020369980 0.106587830 0.689611360 C14 C 0.523262540 0.147149950 0.602820040 C15 C 1.446192260 0.029881480 0.872152880 C16 C 0.941739440 0.068923220 0.789520780 C17 C 1.754475460 -0.008444400 0.959997810 C18 C 1.699679200 -0.047222960 1.062222540 C19 C 1.877941260 -0.046334470 1.053459480 C20 C 1.396791070 -0.009654600 0.976075610 N1 N 0.107866230 0.223457150 0.421176770 N2 N 1.320735360 0.067802570 0.778740500 O1 O 0.652169260 0.221530570 0.406570960 O2 O 0.776432580 0.069729200 0.793346410 H1 H -0.026487000 0.223778340 0.424737080 H2 H 1.046163000 0.144291540 0.591663280 H3 H -0.464859500 0.299227320 0.246175570 H4 H -0.370895000 0.368415320 0.063969790 H5 H -0.687270590 0.366927910 0.079231430 H6 H 0.177630100 0.300136360 0.220613130 H7 H 1.455088330 0.067481410 0.775180050 H8 H 0.382438340 0.146968170 0.608253870 H9 H 1.893461340 -0.007967560 0.953741800 H10 H 1.799497080 -0.077155510 1.135947680 H11 H 2.115872680 -0.075668140 1.120686060 H12 H 1.250971740 -0.008876600 0.979304240 C21 C 2.072317960 0.188199820 -0.007601000 C22 C 2.493754410 0.109857680 0.181666270 C23 C 1.886746060 0.191626090 -0.001331290 C24 C 1.955390620 0.224516550 -0.102038850 C25 C 2.296992560 0.115418830 0.182638680 C26 C 2.390239430 0.146370180 0.085357190 C27 C 2.401914890 0.079941030 0.275814270 C28 C 2.894144500 0.034042100 0.365661790 C29 C 2.696605970 0.039920400 0.365757780 C30 C 2.791748450 0.068803260 0.274262410 C31 C 1.471717110 0.267754500 -0.184480510 C32 C 1.050280360 0.346096630 -0.373747890 C33 C 1.657288710 0.264328230 -0.190750330 C34 C 1.588644380 0.231437810 -0.090042670 C35 C 1.247042210 0.340535490 -0.374720310 C36 C 1.153795570 0.309584180 -0.277438710 C37 C 1.142119950 0.376013240 -0.467895880 C38 C 0.649890040 0.421912170 -0.557743510 C39 C 0.847428570 0.416033870 -0.557839500 C40 C 0.752286090 0.387151010 -0.466344130 N3 N 2.004302810 0.155417410 0.092649660 N4 N 1.539731900 0.300536940 -0.284731300 O3 O 2.554767570 0.142790440 0.081385200 O4 O 0.989266900 0.313163870 -0.273466940 H13 H 1.868669070 0.158685360 0.095467230 H14 H 2.104973290 0.220476700 -0.103458000 H15 H 2.250399710 0.084275950 0.276409240 H16 H 3.124432130 0.002490110 0.436720800 H17 H 2.775112150 0.012816920 0.437153330 H18 H 2.936251050 0.065720800 0.270626780 H19 H 1.675366000 0.297268970 -0.287548740 H20 H 1.439061710 0.235477670 -0.088623520 H21 H 1.293634760 0.371678360 -0.468490980 H22 H 0.419602110 0.453464150 -0.628802640 H23 H 0.768922020 0.443137380 -0.629235190 H24 H 0.607783420 0.390233510 -0.462708520 #END data_-174.204_quin_opt_19_3434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 8.5063 _cell_length_b 7.0741 _cell_length_c 24.9955 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 105.2318 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.065690290 0.409246860 0.532248320 C2 C 0.123405800 0.451995720 0.453903650 C3 C -0.059418390 0.211133160 0.535664310 C4 C -0.160046160 0.481270430 0.568571020 C5 C 0.124384950 0.253290850 0.459454690 C6 C 0.027179430 0.541175290 0.490423110 C7 C 0.217480280 0.171788030 0.423970420 C8 C 0.307235640 0.484246210 0.378085040 C9 C 0.307339050 0.286518190 0.383953320 C10 C 0.215914830 0.564721440 0.412852610 C11 C -0.242401110 0.162551040 0.611794660 C12 C -0.431497320 0.119802110 0.690139320 C13 C -0.248673120 0.360664670 0.608378660 C14 C -0.148045250 0.090527430 0.575472000 C15 C -0.432476470 0.318506970 0.684588290 C16 C -0.335270850 0.030622570 0.653619910 C17 C -0.525571780 0.400009830 0.720072520 C18 C -0.615327260 0.087551590 0.765957890 C19 C -0.615430670 0.285279610 0.760089610 C20 C -0.524006450 0.007076350 0.731190310 N1 N 0.034480740 0.140653100 0.499449810 N2 N -0.342572280 0.431144690 0.644593200 O1 O 0.023204250 0.713648300 0.486852270 O2 O -0.331295890 -0.141850540 0.657190700 H1 H 0.037302220 -0.000615890 0.502710250 H2 H -0.161470140 0.633690460 0.564539000 H3 H 0.218080550 0.019084430 0.428297560 H4 H 0.378227760 0.572357430 0.346535740 H5 H 0.378673320 0.222176630 0.356844750 H6 H 0.212276580 0.716496220 0.409777970 H7 H -0.345393620 0.572413780 0.641332730 H8 H -0.146621280 -0.061892600 0.579504020 H9 H -0.526172190 0.552713330 0.715745400 H10 H -0.686319490 -0.000559710 0.797507180 H11 H -0.686765080 0.349621060 0.787198210 H12 H -0.520368210 -0.144698460 0.734264990 C21 C 0.442212970 0.191370140 0.191813500 C22 C 0.629799580 0.254435590 0.270687780 C23 C 0.439456200 0.390983590 0.193426180 C24 C 0.352811370 0.067501150 0.152882180 C25 C 0.621819310 0.451672140 0.270135220 C26 C 0.539333140 0.112525760 0.231112780 C27 C 0.709556940 0.584234680 0.308455650 C28 C 0.811743540 0.324978800 0.347255250 C29 C 0.802947330 0.520757090 0.346353460 C30 C 0.725701820 0.194414700 0.309692280 C31 C 0.257610090 0.337131450 0.116964950 C32 C 0.070023360 0.274065980 0.038090690 C33 C 0.260366750 0.137517980 0.115352290 C34 C 0.347011670 0.461000470 0.155896240 C35 C 0.078003630 0.076829440 0.038643240 C36 C 0.160489900 0.415975860 0.077665630 C37 C -0.009733980 -0.055733140 0.000322850 C38 C -0.111920700 0.203522730 -0.038476740 C39 C -0.103124490 0.007744440 -0.037574950 C40 C -0.025878980 0.334086820 -0.000913770 N3 N 0.528478610 0.513060190 0.232206540 N4 N 0.171344310 0.015441410 0.076571880 O3 O 0.543191190 -0.060422740 0.230318420 O4 O 0.156631630 0.588924300 0.078460050 H13 H 0.524892920 0.654526420 0.232518500 H14 H 0.358271790 -0.084182770 0.153074130 H15 H 0.703274710 0.735724810 0.307968520 H16 H 0.885411850 0.277330420 0.377193740 H17 H 0.870091360 0.624211740 0.375682800 H18 H 0.728959360 0.042146730 0.308924420 H19 H 0.174930140 -0.126024830 0.076259960 H20 H 0.341551250 0.612684400 0.155704290 H21 H -0.003451890 -0.207223260 0.000809960 H22 H -0.185589130 0.251171080 -0.068415220 H23 H -0.170268660 -0.095710200 -0.066904320 H24 H -0.029136530 0.486354830 -0.000145950 #END data_-174.192_quin_opt_15_12823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 30.0179 _cell_length_b 7.062 _cell_length_c 14.5453 _cell_angle_alpha 81.9289 _cell_angle_beta 91.4494 _cell_angle_gamma 108.2134 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202342540 0.690195920 0.831371470 C2 C 0.122700300 0.586304820 0.762107660 C3 C 0.203551370 0.490567080 0.832681640 C4 C 0.240318720 0.833872900 0.864225920 C5 C 0.126092910 0.390134860 0.765362860 C6 C 0.161083890 0.748239310 0.795350570 C7 C 0.088858310 0.238154070 0.733119290 C8 C 0.045509880 0.476226520 0.694913250 C9 C 0.049239990 0.281681440 0.698472430 C10 C 0.082003740 0.625800150 0.726543410 C11 C 0.280844120 0.584118120 0.899792430 C12 C 0.360486360 0.688009180 0.969056320 C13 C 0.279635290 0.783746910 0.898482340 C14 C 0.242867980 0.440441150 0.866937980 C15 C 0.357093750 0.884179130 0.965801110 C16 C 0.322102810 0.526074740 0.935813330 C17 C 0.394328320 1.036159910 0.998044690 C18 C 0.437676750 0.798087420 1.036250800 C19 C 0.433946640 0.992632500 1.032691620 C20 C 0.401182890 0.648513790 1.004620640 N1 N 0.165709030 0.348725080 0.799978460 N2 N 0.317477670 0.925588930 0.931185510 O1 O 0.159419500 0.920894540 0.793668530 O2 O 0.323767160 0.353419420 0.937495510 H1 H 0.167388490 0.207819350 0.801444160 H2 H 0.237955760 0.984813880 0.861993780 H3 H 0.091528260 0.087515070 0.735676380 H4 H 0.014249730 0.508115440 0.667591120 H5 H 0.020766130 0.163395000 0.673789360 H6 H 0.080606510 0.777855240 0.725109360 H7 H 0.315798170 1.066494680 0.929719750 H8 H 0.245230930 0.289500170 0.869170120 H9 H 0.391658400 1.186798890 0.995487660 H10 H 0.468936900 0.766198460 1.063573000 H11 H 0.462420530 1.110918920 1.057374750 H12 H 0.402580150 0.496458720 1.006054680 C21 C 0.298586820 1.219706180 0.668541900 C22 C 0.378626150 1.285665960 0.735866920 C23 C 0.298352780 1.021251110 0.660964040 C24 C 0.259962710 1.280600980 0.639557590 C25 C 0.376194190 1.086033520 0.726416800 C26 C 0.339505850 1.363658480 0.707059470 C27 C 0.414118490 1.015394240 0.754517610 C28 C 0.456247630 1.340332440 0.800887630 C29 C 0.453470640 1.141591340 0.791178960 C30 C 0.419074610 1.410191300 0.773337430 C31 C 0.220710830 0.950014800 0.595505810 C32 C 0.140671500 0.884055030 0.528180720 C33 C 0.220944860 1.148469880 0.603083600 C34 C 0.259334900 0.889119920 0.624490130 C35 C 0.143103460 1.083687470 0.537630830 C36 C 0.179791760 0.806062430 0.556988240 C37 C 0.105179190 1.154326830 0.509530020 C38 C 0.063050050 0.829388640 0.463159930 C39 C 0.065827040 1.028129730 0.472868600 C40 C 0.100223070 0.759529780 0.490710130 N3 N 0.336834070 0.961900640 0.689852720 N4 N 0.182463540 1.207820270 0.574194920 O3 O 0.340326360 1.536596690 0.714172400 O4 O 0.178971280 0.633124310 0.549875170 H13 H 0.335844850 0.819956900 0.683947410 H14 H 0.261586510 1.433724010 0.646552900 H15 H 0.412186310 0.861960550 0.747202400 H16 H 0.487309660 1.437504770 0.829722540 H17 H 0.482482150 1.085526590 0.812629070 H18 H 0.419728820 1.562342360 0.779553120 H19 H 0.183452800 1.349764090 0.580100290 H20 H 0.257711110 0.735996890 0.617494820 H21 H 0.107111340 1.307760440 0.516845170 H22 H 0.031988020 0.732216310 0.434324950 H23 H 0.036815490 1.084194410 0.451418430 H24 H 0.099568820 0.607378630 0.484494450 #END data_-174.170_quin_opt_62_21805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 57.2463 _cell_length_b 8.1788 _cell_length_c 7.0505 _cell_angle_alpha 61.6008 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918414210 2.571545490 -0.457379640 C2 C 0.957456490 2.417611300 -0.345514440 C3 C 0.916424670 2.562886090 -0.252185490 C4 C 0.900461050 2.650155880 -0.607532040 C5 C 0.954391690 2.413147990 -0.144003710 C6 C 0.939415730 2.497906860 -0.514452240 C7 C 0.971925780 2.335521610 0.014629080 C8 C 0.995246110 2.267996630 -0.227460530 C9 C 0.992021770 2.264235450 -0.027639030 C10 C 0.978059560 2.344076470 -0.383564210 C11 C 0.878506540 2.712030010 -0.353298770 C12 C 0.839464240 2.865964110 -0.465163920 C13 C 0.880496070 2.720689320 -0.558492870 C14 C 0.896459690 2.633419720 -0.203146400 C15 C 0.842529050 2.870427420 -0.666674650 C16 C 0.857505010 2.785668740 -0.296226200 C17 C 0.824994960 2.948053690 -0.825307410 C18 C 0.801674630 3.015578590 -0.583217750 C19 C 0.804898960 3.019339770 -0.783039240 C20 C 0.818861170 2.939498750 -0.427114060 N1 N 0.934316620 2.484578980 -0.103919390 N2 N 0.862604110 2.798996540 -0.706759000 O1 O 0.941447290 2.504256120 -0.691884000 O2 O 0.855473430 2.779319210 -0.118794300 H1 H 0.932534250 2.480228110 0.040818710 H2 H 0.902684740 2.653979800 -0.762584230 H3 H 0.969539790 2.332213560 0.169365390 H4 H 1.011083100 2.211600070 -0.258283470 H5 H 1.005421520 2.204796210 0.095785670 H6 H 0.979816890 2.349811340 -0.539833290 H7 H 0.864386500 2.803347390 -0.851497130 H8 H 0.894236000 2.629595800 -0.048094220 H9 H 0.827380930 2.951361770 -0.980043700 H10 H 0.785837620 3.071975060 -0.552394750 H11 H 0.791499190 3.078779030 -0.906463920 H12 H 0.817103830 2.933763990 -0.270845010 C21 C 0.129859810 -1.259591610 1.576414600 C22 C 0.090886580 -1.104539690 1.464015870 C23 C 0.131856630 -1.250830120 1.371173510 C24 C 0.147786560 -1.338621670 1.726768390 C25 C 0.093947370 -1.100157310 1.262543850 C26 C 0.108888400 -1.185456850 1.633249180 C27 C 0.076448660 -1.021966200 1.103642210 C28 C 0.053179350 -0.953591620 1.345328320 C29 C 0.056396930 -0.949955880 1.145566330 C30 C 0.070325390 -1.030319320 1.501739500 C31 C 0.169731980 -1.400666230 1.472621650 C32 C 0.208705220 -1.555718290 1.585020430 C33 C 0.167735160 -1.409427860 1.677862780 C34 C 0.151805250 -1.321636160 1.322267830 C35 C 0.205644420 -1.560100660 1.786492440 C36 C 0.190703410 -1.474800980 1.415787030 C37 C 0.223143110 -1.638291780 1.945394110 C38 C 0.246412420 -1.706666490 1.703708040 C39 C 0.243194850 -1.710302230 1.903470030 C40 C 0.229266380 -1.629938790 1.547296870 N3 N 0.113983450 -1.172226870 1.222763610 N4 N 0.185608360 -1.488031100 1.826272660 O3 O 0.106852980 -1.191854840 1.810703000 O4 O 0.192738820 -1.468403270 1.238333340 H13 H 0.115806290 -1.167231130 1.077725570 H14 H 0.145554320 -1.342572220 1.881878870 H15 H 0.078831320 -1.018724370 0.948937520 H16 H 0.037374920 -0.896662080 1.375897760 H17 H 0.043030070 -0.889990350 1.021892030 H18 H 0.068567110 -1.036057420 1.658009510 H19 H 0.183785510 -1.493026700 1.971310680 H20 H 0.154037490 -1.317685600 1.167157350 H21 H 0.220760470 -1.641533740 2.100098820 H22 H 0.262216860 -1.763596170 1.673138660 H23 H 0.256561720 -1.770267890 2.027144360 H24 H 0.231024680 -1.624200690 1.391026830 #END data_-174.156_quin_opt_14_5083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0516 _cell_length_b 28.1718 _cell_length_c 12.3879 _cell_angle_alpha 94.2939 _cell_angle_beta 143.372 _cell_angle_gamma 84.9265 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123715860 0.588957110 1.068051030 C2 C -0.115692260 0.665999110 0.901108240 C3 C 0.312488700 0.585127230 1.058827430 C4 C 0.151350460 0.553486980 1.153214360 C5 C 0.078995940 0.660045580 0.896445460 C6 C -0.103250710 0.630345760 0.988097390 C7 C 0.062207960 0.694694740 0.812346520 C8 C -0.338952940 0.740576180 0.738840670 C9 C -0.144362740 0.734306890 0.734941110 C10 C -0.323120250 0.706612580 0.821270190 C11 C 0.551752460 0.510310940 1.220553990 C12 C 0.791160500 0.433268910 1.387496710 C13 C 0.362979530 0.514140790 1.229777520 C14 C 0.524118060 0.545781050 1.135390780 C15 C 0.596472290 0.439222430 1.392159490 C16 C 0.778719230 0.468922270 1.300507750 C17 C 0.613260080 0.404573300 1.476258320 C18 C 1.014420890 0.358691820 1.549764100 C19 C 0.819830700 0.364961120 1.553663650 C20 C 0.998588210 0.392655430 1.467334580 N1 N 0.283659000 0.620474580 0.974000090 N2 N 0.391809430 0.478793420 1.314604970 O1 O -0.269101980 0.634271470 0.994835400 O2 O 0.944570130 0.464996520 1.293769480 H1 H 0.420714360 0.617031680 0.969359810 H2 H 0.002483370 0.557800720 1.157237960 H3 H 0.211979680 0.690058850 0.808895680 H4 H -0.499707470 0.771793960 0.677608040 H5 H -0.155247390 0.760788120 0.670540880 H6 H -0.468871310 0.710007530 0.827356760 H7 H 0.254753960 0.482236370 1.319245220 H8 H 0.672985150 0.541467310 1.131367180 H9 H 0.463488470 0.409209140 1.479709200 H10 H 1.175175340 0.327474020 1.610996660 H11 H 0.830715460 0.338479840 1.618063930 H12 H 1.144339460 0.389260460 1.461248110 C21 C 0.828256960 0.091408340 0.438833350 C22 C 1.014395980 0.168727550 0.607614900 C23 C 0.641128820 0.087479420 0.447277790 C24 C 0.825617300 0.055850280 0.353145180 C25 C 0.822823530 0.162667770 0.611449970 C26 C 1.027164020 0.132993330 0.520157190 C27 C 0.815138330 0.197397800 0.696022420 C28 C 1.186045610 0.243568710 0.771630240 C29 C 0.994795320 0.237192580 0.774698610 C30 C 1.194204690 0.209526200 0.688738680 C31 C 0.453559840 0.012390410 0.283740580 C32 C 0.267420940 -0.064928840 0.114959100 C33 C 0.640688090 0.016319290 0.275296220 C34 C 0.456199330 0.047948450 0.369428640 C35 C 0.458993390 -0.058869060 0.111124030 C36 C 0.254652600 -0.029194610 0.202416630 C37 C 0.466678770 -0.093599070 0.026551690 C38 C 0.095771590 -0.139770010 -0.049056050 C39 C 0.287021880 -0.133393870 -0.052124420 C40 C 0.087612510 -0.105727490 0.033835510 N3 N 0.645056500 0.122915100 0.532632760 N4 N 0.636760230 -0.019116400 0.189941140 O3 O 1.191172850 0.137007220 0.514110450 O4 O 0.090644180 -0.033208530 0.208463630 H13 H 0.509669370 0.119398510 0.536701540 H14 H 0.972269670 0.060244900 0.349751030 H15 H 0.667803150 0.192680060 0.698835840 H16 H 1.325577940 0.274929450 0.833856290 H17 H 0.986965590 0.263734610 0.839453490 H18 H 1.338375910 0.212998490 0.683259090 H19 H 0.772147440 -0.015599760 0.185872390 H20 H 0.309546950 0.043553830 0.372822780 H21 H 0.614013870 -0.088881370 0.023738230 H22 H -0.043760630 -0.171130780 -0.111282020 H23 H 0.294851530 -0.159935960 -0.116879340 H24 H -0.056558890 -0.109199800 0.039314990 #END data_-174.130_quin_opt_15_18443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 27.9349 _cell_length_b 7.0708 _cell_length_c 25.4487 _cell_angle_alpha 90.0 _cell_angle_beta 144.8443 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385157520 0.635030400 0.147935560 C2 C 0.274302680 0.629175500 0.117373780 C3 C 0.384104820 0.434360720 0.146853480 C4 C 0.439253120 0.731738870 0.163182310 C5 C 0.276337100 0.429286210 0.117178880 C6 C 0.329254220 0.743614030 0.132967420 C7 C 0.223109000 0.323370820 0.102101570 C8 C 0.166669900 0.614118470 0.087609180 C9 C 0.169200290 0.415438800 0.087564330 C10 C 0.218871720 0.718548550 0.102418790 C11 C 0.491490360 0.432755740 0.176344150 C12 C 0.602345260 0.438610610 0.206905990 C13 C 0.492543120 0.633425390 0.177426290 C14 C 0.437394780 0.336047230 0.161097370 C15 C 0.600310840 0.638499900 0.207100890 C16 C 0.547393680 0.324172080 0.191312260 C17 C 0.653538920 0.744415330 0.222178220 C18 C 0.709978080 0.453667650 0.236670680 C19 C 0.707447700 0.652347320 0.236715520 C20 C 0.657776260 0.349237580 0.221861060 N1 N 0.330249200 0.339327530 0.131706160 N2 N 0.546398760 0.728458560 0.192573590 O1 O 0.329306140 0.917927230 0.133662820 O2 O 0.547341860 0.149858870 0.190617010 H1 H 0.330491010 0.196630220 0.131080320 H2 H 0.438075660 0.885251210 0.163479080 H3 H 0.224761060 0.169796450 0.101977060 H4 H 0.124111050 0.684315870 0.076131610 H5 H 0.128443850 0.332377110 0.075991350 H6 H 0.219001200 0.871976630 0.103044960 H7 H 0.546156870 0.871155920 0.193199390 H8 H 0.438572230 0.182534890 0.160800610 H9 H 0.651886940 0.897989650 0.222302780 H10 H 0.752536990 0.383470230 0.248148310 H11 H 0.748204210 0.735408960 0.248288560 H12 H 0.657646800 0.195809460 0.221234870 C21 C 0.241420160 0.869397290 0.428951320 C22 C 0.352155120 0.874556630 0.459324290 C23 C 0.240073510 0.669220450 0.423871370 C24 C 0.188504990 0.960539660 0.416678480 C25 C 0.347732060 0.674860960 0.453381470 C26 C 0.298596340 0.983320420 0.447249170 C27 C 0.399670060 0.574434790 0.465202130 C28 C 0.459559470 0.870197830 0.488617650 C29 C 0.454655140 0.671662450 0.482561970 C30 C 0.408629530 0.969248830 0.477019040 C31 C 0.132717110 0.656937770 0.394339950 C32 C 0.021982090 0.651778420 0.363966910 C33 C 0.134063700 0.857114600 0.399419830 C34 C 0.185632260 0.565795360 0.406612800 C35 C 0.026405150 0.851474090 0.369909740 C36 C 0.075540910 0.543014600 0.376042110 C37 C -0.025532840 0.951900300 0.358089050 C38 C -0.085422300 0.656137240 0.334673470 C39 C -0.080517970 0.854672620 0.340729140 C40 C -0.034492360 0.557086240 0.346272080 N3 N 0.292768830 0.579733200 0.436096300 N4 N 0.081368370 0.946601800 0.387194920 O3 O 0.300628250 1.157289330 0.451906360 O4 O 0.073508900 0.369045700 0.371384770 H13 H 0.290821290 0.437254610 0.432340060 H14 H 0.191517050 1.113875710 0.421095540 H15 H 0.396182870 0.421000520 0.460611060 H16 H 0.502938340 0.944475690 0.502247210 H17 H 0.494400290 0.592802280 0.491581040 H18 H 0.410334250 1.122363230 0.481104130 H19 H 0.083315980 1.089080450 0.390951200 H20 H 0.182620200 0.412459310 0.402195750 H21 H -0.022045710 1.105334510 0.362680070 H22 H -0.128801230 0.581859360 0.321043840 H23 H -0.120263200 0.933532730 0.331710020 H24 H -0.036197100 0.403971800 0.342187010 #END data_-174.038_quin_opt_15_15092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 4.709 _cell_length_b 13.3194 _cell_length_c 49.1896 _cell_angle_alpha 90.0 _cell_angle_beta 69.5439 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311556480 1.085925590 0.126261570 C2 C 0.129368870 1.141386660 0.086599330 C3 C 0.398709400 1.186517920 0.128745550 C4 C 0.358790720 1.012044430 0.144298500 C5 C 0.221402360 1.240130320 0.090160530 C6 C 0.170272780 1.058260720 0.104667730 C7 C 0.179613930 1.318189000 0.072584170 C8 C -0.043500300 1.199904550 0.048253290 C9 C 0.048844640 1.297810760 0.051970310 C10 C -0.002714530 1.123075500 0.065471380 C11 C 0.578213770 1.136412520 0.167317540 C12 C 0.760401610 1.080951440 0.206979780 C13 C 0.491061070 1.035820180 0.164833560 C14 C 0.530979510 1.210293680 0.149280630 C15 C 0.668368110 0.982207780 0.203418580 C16 C 0.719497450 1.164077400 0.188911410 C17 C 0.710156560 0.904149100 0.220994920 C18 C 0.933271010 1.022433540 0.245325790 C19 C 0.840926070 0.924527330 0.241608770 C20 C 0.892485240 1.099262590 0.228107700 N1 N 0.351196800 1.259452700 0.110756090 N2 N 0.538573650 0.962885410 0.182823040 O1 O 0.093112430 0.971288470 0.102204570 O2 O 0.796658270 1.251049620 0.191374530 H1 H 0.414513650 1.330500620 0.112948590 H2 H 0.288850020 0.936032730 0.141679000 H3 H 0.250473040 1.394011360 0.075351760 H4 H -0.145614700 1.185058070 0.032010040 H5 H 0.017667830 1.358556600 0.038551530 H6 H -0.070511850 1.046483010 0.063338330 H7 H 0.475256600 0.891837500 0.180630520 H8 H 0.600920210 1.286305380 0.151900130 H9 H 0.639297650 0.828326730 0.218227340 H10 H 1.035385630 1.037280000 0.261569030 H11 H 0.872103080 0.863781480 0.255027560 H12 H 0.960282540 1.175855080 0.230240770 C21 C 0.395933750 0.405428480 0.419146630 C22 C 0.579235160 0.459333640 0.458872050 C23 C 0.309469200 0.506255250 0.416876380 C24 C 0.347838610 0.332190450 0.400979170 C25 C 0.487857210 0.558353900 0.455522160 C26 C 0.537402320 0.376840370 0.440653850 C27 C 0.530528820 0.635793520 0.473238390 C28 C 0.753216980 0.516353170 0.497289360 C29 C 0.661518660 0.614541350 0.493782120 C30 C 0.711563330 0.440130280 0.479933510 C31 C 0.128909800 0.457667170 0.378250900 C32 C -0.054391830 0.403761990 0.338525490 C33 C 0.215374130 0.356840380 0.380521160 C34 C 0.177004970 0.530905200 0.396418350 C35 C 0.036986130 0.304741740 0.341875380 C36 C -0.012558740 0.486255280 0.356743660 C37 C -0.005685510 0.227302110 0.324159170 C38 C -0.228373890 0.346742450 0.300108210 C39 C -0.136675570 0.248554270 0.303615450 C40 C -0.186720240 0.422965340 0.317464050 N3 N 0.357834900 0.578547870 0.434994480 N4 N 0.167008460 0.284547770 0.362403040 O3 O 0.613973160 0.289652390 0.442931800 O4 O -0.089130060 0.573443230 0.354465750 H13 H 0.294996750 0.649778070 0.432953410 H14 H 0.417272390 0.255971250 0.403436190 H15 H 0.460172490 0.711829640 0.470633100 H16 H 0.855513970 0.500819740 0.513479890 H17 H 0.693378190 0.674815890 0.507310070 H18 H 0.778840880 0.363349200 0.481903510 H19 H 0.229846800 0.213317570 0.364444130 H20 H 0.107571180 0.607124400 0.393961320 H21 H 0.064670620 0.151265990 0.326764440 H22 H -0.330671110 0.362275870 0.283917680 H23 H -0.168535300 0.188279720 0.290087480 H24 H -0.253997770 0.499746420 0.315494040 #END data_-174.030_quin_opt_18_4054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.9253 _cell_length_b 28.1153 _cell_length_c 7.0519 _cell_angle_alpha 90.0 _cell_angle_beta 68.6687 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722759390 0.354879020 0.007662570 C2 C 0.890571500 0.277808170 -0.037259630 C3 C 0.732084900 0.358793260 0.204229340 C4 C 0.637287380 0.390347420 -0.062599440 C5 C 0.895168370 0.283825220 0.159975240 C6 C 0.803083600 0.313426420 -0.124512000 C7 C 0.979714900 0.249203030 0.239651570 C8 C 1.053918040 0.203241450 -0.071710410 C9 C 1.057710390 0.209568390 0.124569350 C10 C 0.970960640 0.237165140 -0.150382880 C11 C 0.569885660 0.433695200 0.254831520 C12 C 0.402073420 0.510766050 0.299753800 C13 C 0.560560020 0.429780960 0.058264830 C14 C 0.655357670 0.398226840 0.325093550 C15 C 0.397476550 0.504749000 0.102518930 C16 C 0.489561450 0.475147830 0.387006110 C17 C 0.312930010 0.539371150 0.022842590 C18 C 0.238726750 0.585332740 0.334204650 C19 C 0.234934390 0.579005790 0.137924880 C20 C 0.321684140 0.551409050 0.412877120 N1 N 0.817104490 0.323430030 0.272974470 N2 N 0.475540420 0.465144220 -0.010480280 O1 O 0.796293380 0.309431590 -0.295660250 O2 O 0.496351410 0.479142620 0.558154500 H1 H 0.822359870 0.327015340 0.413117510 H2 H 0.633136590 0.385958910 -0.213868870 H3 H 0.983111440 0.253887300 0.391227720 H4 H 1.115580010 0.172001350 -0.160115420 H5 H 1.122542180 0.183121760 0.187490250 H6 H 0.964865750 0.233715100 -0.300993140 H7 H 0.470285180 0.461558880 -0.150623430 H8 H 0.659508460 0.402615340 0.476362980 H9 H 0.309533350 0.534686920 -0.128733470 H10 H 0.177064640 0.616572830 0.422609730 H11 H 0.170102480 0.605452460 0.075004090 H12 H 0.327779030 0.554859120 0.563487390 C21 C 0.285730800 0.332334240 0.666842070 C22 C 0.118409570 0.409486200 0.711958190 C23 C 0.277068190 0.328590200 0.469920010 C24 C 0.370814850 0.296770620 0.737096170 C25 C 0.114316430 0.403615330 0.514436000 C26 C 0.205272400 0.373731210 0.799320930 C27 C 0.030325920 0.438360880 0.434678290 C28 C -0.044198790 0.484173750 0.746464320 C29 C -0.047530400 0.477986160 0.549917050 C30 C 0.038122710 0.450115470 0.825262290 C31 C 0.439182240 0.253670080 0.418932440 C32 C 0.606503390 0.176518100 0.373816350 C33 C 0.447844770 0.257414090 0.615854530 C34 C 0.354098290 0.289233690 0.348678260 C35 C 0.610596540 0.182388960 0.571338540 C36 C 0.519640740 0.212273090 0.286453510 C37 C 0.694586930 0.147643430 0.651096330 C38 C 0.769111570 0.101830540 0.339310320 C39 C 0.772443170 0.108018120 0.535857580 C40 C 0.686790060 0.135888820 0.260512340 N3 N 0.192316140 0.364030220 0.401242690 N4 N 0.532596940 0.221974060 0.684531770 O3 O 0.211520070 0.377583170 0.970764480 O4 O 0.513392820 0.208421090 0.115010070 H13 H 0.188078930 0.360646810 0.260567650 H14 H 0.374402160 0.301020690 0.888673690 H15 H 0.027313040 0.433788420 0.282882720 H16 H -0.105780450 0.515402980 0.835007480 H17 H -0.111841980 0.504541930 0.486886020 H18 H 0.043778030 0.453445370 0.976113010 H19 H 0.536834110 0.225357510 0.825206870 H20 H 0.350510990 0.284983610 0.197100740 H21 H 0.697599840 0.152215850 0.802891840 H22 H 0.830693150 0.070601280 0.250767180 H23 H 0.836754790 0.081462300 0.598888560 H24 H 0.681134850 0.132558890 0.109661550 #END data_-174.024_quin_opt_18_11293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.9237 _cell_length_b 28.1258 _cell_length_c 7.0518 _cell_angle_alpha 90.0 _cell_angle_beta 111.3536 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785610790 0.775494740 0.332787850 C2 C 0.618327170 0.852631440 0.287665730 C3 C 0.776990250 0.771754680 0.529728770 C4 C 0.870497180 0.739913040 0.262447940 C5 C 0.614418650 0.846786190 0.485278740 C6 C 0.705163960 0.816884050 0.200303340 C7 C 0.530485640 0.881529180 0.565052280 C8 C 0.455526100 0.927270230 0.253039050 C9 C 0.452415650 0.921113760 0.449695530 C10 C 0.537879990 0.893227560 0.174269940 C11 C 0.938702300 0.696795300 0.580539310 C12 C 1.105986050 0.619658600 0.625661520 C13 C 0.947322970 0.700535360 0.383598480 C14 C 0.853815910 0.732376970 0.650879240 C15 C 1.109894570 0.625503850 0.428048510 C16 C 1.019149130 0.655405950 0.713023840 C17 C 1.193827580 0.590760890 0.348274950 C18 C 1.268787260 0.545019850 0.660288260 C19 C 1.271897710 0.551176320 0.463631780 C20 C 1.186433360 0.579062510 0.739057370 N1 N 0.692549520 0.807229620 0.598548800 N2 N 1.031763710 0.665060380 0.314778470 O1 O 0.711345710 0.820728050 0.028828540 O2 O 1.012967650 0.651561990 0.884498790 H1 H 0.687790010 0.803767700 0.738961350 H2 H 0.874117860 0.744169370 0.110888340 H3 H 0.527617550 0.876976860 0.716919130 H4 H 0.393814040 0.958472950 0.164421860 H5 H 0.388060350 0.947654600 0.512694790 H6 H 0.543438870 0.896544800 0.023372520 H7 H 1.036523090 0.668522340 0.174365810 H8 H 0.850195240 0.728120630 0.802438850 H9 H 1.196695800 0.595313180 0.196408200 H10 H 1.330499450 0.513817130 0.748905530 H11 H 1.336253140 0.524635440 0.400632620 H12 H 1.180874490 0.575745240 0.889954810 C21 C 0.222785470 0.797989150 0.992001650 C22 C 0.390349250 0.720901810 1.036848150 C23 C 0.232152240 0.801907470 0.795456900 C24 C 0.137254670 0.833439980 1.062209190 C25 C 0.395137680 0.726944630 0.839709990 C26 C 0.302975970 0.756528210 1.124133380 C27 C 0.479605360 0.692319370 0.760018110 C28 C 0.553225840 0.646285100 1.071109650 C29 C 0.557247520 0.652643330 0.874945480 C30 C 0.470434430 0.680224940 1.149842250 C31 C 0.069828600 0.876771260 0.744743330 C32 C -0.097735100 0.953858630 0.699896850 C33 C 0.060461900 0.872852970 0.941288100 C34 C 0.155359290 0.841320450 0.674535720 C35 C -0.102523540 0.947815810 0.897035010 C36 C -0.010362020 0.918232220 0.612611520 C37 C -0.186991110 0.982441050 0.976726970 C38 C -0.260611510 1.028475350 0.665635450 C39 C -0.264633190 1.022117120 0.861799620 C40 C -0.177820100 0.994535510 0.586902850 N3 N 0.317344730 0.766578670 0.726823880 N4 N -0.024730700 0.908181790 1.009921050 O3 O 0.296118350 0.752525320 1.295246920 O4 O -0.003504140 0.922235150 0.441498110 H13 H 0.322080550 0.770085440 0.586418220 H14 H 0.133132670 0.829057650 1.213493200 H15 H 0.483152260 0.697023900 0.608517820 H16 H 0.614647130 0.615017950 1.159411790 H17 H 0.621931320 0.626181350 0.811968340 H18 H 0.464242060 0.676762140 1.300402600 H19 H -0.029466480 0.904674970 1.150326760 H20 H 0.159481290 0.845702780 0.523251700 H21 H -0.190538040 0.977736570 1.128227200 H22 H -0.322032730 1.059742520 0.577333330 H23 H -0.329317030 1.048579140 0.924776700 H24 H -0.171627840 0.997998330 0.436342420 #END data_-173.994_quin_opt_60_18156__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,-y,1/2+z 4 1/2+x,1/2+y,1/2-z _cell_length_a 26.8855 _cell_length_b 7.0516 _cell_length_c 15.376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435743420 0.579698180 0.767512790 C2 C 0.356563450 0.553818520 0.682893020 C3 C 0.435804240 0.379338610 0.776087940 C4 C 0.474036300 0.685941250 0.804403790 C5 C 0.358795870 0.354798300 0.693809060 C6 C 0.395358270 0.677905650 0.719626780 C7 C 0.321190620 0.239525280 0.657999770 C8 C 0.279772620 0.519337540 0.601149660 C9 C 0.282346550 0.321614320 0.612392360 C10 C 0.316631430 0.632945200 0.636250660 C11 C 0.512614680 0.397142560 0.858365870 C12 C 0.591794640 0.423022210 0.942985710 C13 C 0.512553850 0.597502120 0.849790790 C14 C 0.474321830 0.290899460 0.821474880 C15 C 0.589562210 0.622042430 0.932069670 C16 C 0.552999860 0.298935060 0.906251890 C17 C 0.627167430 0.737315490 0.967878950 C18 C 0.668585430 0.457503220 1.024729130 C19 C 0.666011500 0.655226440 1.013486430 C20 C 0.631726620 0.343895550 0.989628130 N1 N 0.397651480 0.274812290 0.739312900 N2 N 0.550706640 0.702028410 0.886565830 O1 O 0.394695560 0.851792960 0.711514660 O2 O 0.553662530 0.125047760 0.914364140 H1 H 0.398521120 0.132503570 0.746118410 H2 H 0.472559140 0.838859220 0.796331350 H3 H 0.322968740 0.086634760 0.666454970 H4 H 0.249108670 0.581663890 0.565264100 H5 H 0.253579350 0.231390680 0.585057060 H6 H 0.316116240 0.786012810 0.629171110 H7 H 0.549836970 0.844337170 0.879760260 H8 H 0.475798980 0.137981480 0.829547320 H9 H 0.625389340 0.890205960 0.959423820 H10 H 0.699249380 0.395176860 1.060614750 H11 H 0.694778730 0.745450030 1.040821800 H12 H 0.632241840 0.190827910 0.996707680 C21 C 0.512434460 0.273133920 0.605063210 C22 C 0.591087170 0.249806770 0.691326500 C23 C 0.510637720 0.072086450 0.602697250 C24 C 0.475208580 0.378471070 0.564472330 C25 C 0.587138880 0.050023900 0.686555170 C26 C 0.553516060 0.373023880 0.650334600 C27 C 0.623601380 -0.064390240 0.726336790 C28 C 0.667285120 0.217780260 0.774954390 C29 C 0.663007920 0.019285670 0.769812610 C30 C 0.631551870 0.330543950 0.735940670 C31 C 0.434275140 0.087406900 0.519051000 C32 C 0.355622430 0.110734040 0.432787650 C33 C 0.436071880 0.288454350 0.521416900 C34 C 0.471500980 -0.017930270 0.559641880 C35 C 0.359570720 0.310516900 0.437558970 C36 C 0.393193500 -0.012483090 0.473779610 C37 C 0.323108250 0.424931070 0.397777350 C38 C 0.279424520 0.142760550 0.349159690 C39 C 0.283701720 0.341255150 0.354301480 C40 C 0.315157770 0.029996860 0.388173420 N3 N 0.547739000 -0.031538220 0.643117560 N4 N 0.398970560 0.392079000 0.480996580 O3 O 0.555682970 0.547529980 0.653064370 O4 O 0.391026630 -0.186989190 0.471049710 H13 H 0.545639020 -0.174336600 0.640713040 H14 H 0.478005200 0.531958660 0.567821050 H15 H 0.620505350 -0.217868880 0.722601390 H16 H 0.698371670 0.281349020 0.809234000 H17 H 0.690883150 -0.070283700 0.800249890 H18 H 0.633391370 0.484155830 0.738281550 H19 H 0.401070580 0.534877420 0.483401170 H20 H 0.468704360 -0.171417860 0.556293150 H21 H 0.326204250 0.578409670 0.401512690 H22 H 0.248337970 0.079191780 0.314880020 H23 H 0.255826460 0.430824470 0.323864130 H24 H 0.313318230 -0.123615040 0.385832530 #END data_-173.977_quin_opt_18_3780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 9.7032 _cell_length_b 46.9396 _cell_length_c 4.6937 _cell_angle_alpha 90.0 _cell_angle_beta 43.2215 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.067042920 0.620763080 -0.226298460 C2 C -0.171332120 0.660053930 -0.397613050 C3 C 0.132656030 0.623746320 -0.629984380 C4 C -0.109988040 0.600367880 0.045507160 C5 C 0.030608780 0.661935630 -0.795394400 C6 C -0.231218160 0.639126090 -0.089168150 C7 C 0.083670400 0.682143080 -1.084301090 C8 C -0.263142240 0.698323600 -0.582565240 C9 C -0.061930150 0.700014300 -0.977234990 C10 C -0.315765510 0.678498950 -0.298176980 C11 C 0.241075140 0.585778050 -0.478350350 C12 C 0.345364350 0.546487190 -0.307035870 C13 C 0.041376200 0.582794790 -0.074664540 C14 C 0.284020350 0.606173250 -0.750155930 C15 C 0.143423460 0.544605480 0.090745490 C16 C 0.405250460 0.567415040 -0.615480610 C17 C 0.090361750 0.524398040 0.379652130 C18 C 0.437174410 0.508217500 -0.122083830 C19 C 0.235962310 0.506526800 0.272585920 C20 C 0.489797680 0.528042150 -0.406472090 N1 N 0.174128160 0.644035380 -0.898169190 N2 N -0.000095840 0.562505730 0.193520310 O1 O -0.405535910 0.636839650 0.260276320 O2 O 0.579568160 0.569701450 -0.964925340 H1 H 0.317291170 0.645803810 -1.183409340 H2 H -0.264748090 0.598787410 0.351425930 H3 H 0.238908530 0.683557310 -1.389789370 H4 H -0.375612360 0.712464780 -0.503051640 H5 H -0.019310070 0.715512140 -1.202319580 H6 H -0.469102390 0.676456640 0.009547510 H7 H -0.143258950 0.560737320 0.478760540 H8 H 0.438780400 0.607753720 -1.056074700 H9 H -0.064876280 0.522983780 0.685140340 H10 H 0.549644550 0.494076310 -0.201597540 H11 H 0.193342340 0.491028940 0.497670430 H12 H 0.643134640 0.530084460 -0.714196530 C21 C 0.971815020 0.334725410 -0.347294530 C22 C 1.039964320 0.294890790 -0.790616860 C23 C 0.767038270 0.334071300 -0.124297440 C24 C 1.034619660 0.354294210 -0.236995750 C25 C 0.833958710 0.295345930 -0.556203230 C26 C 1.120396620 0.314790360 -0.697205220 C27 C 0.761109830 0.276077050 -0.652326520 C28 C 1.096476540 0.256202590 -1.210068980 C29 C 0.891387300 0.256837340 -0.975071390 C30 C 1.168513780 0.275100150 -1.116571950 C31 C 0.693476560 0.372651610 0.313979590 C32 C 0.625327250 0.412486250 0.757301850 C33 C 0.898253300 0.373305740 0.090982430 C34 C 0.630671840 0.353082820 0.203681090 C35 C 0.831332860 0.412031110 0.522888210 C36 C 0.544894890 0.392586670 0.663890570 C37 C 0.904181810 0.431299980 0.619011220 C38 C 0.568815090 0.451174460 1.176753620 C39 C 0.773904330 0.450539710 0.941756020 C40 C 0.496777850 0.432276900 1.083256590 N3 N 0.705817810 0.314590290 -0.235702140 N4 N 0.959473690 0.392786760 0.202387400 O3 O 1.298846750 0.315048870 -0.894366780 O4 O 0.366444810 0.392328190 0.861051700 H13 H 0.559396050 0.314484500 -0.072224230 H14 H 1.192616710 0.354081850 -0.415740420 H15 H 0.602777540 0.276458690 -0.471870660 H16 H 1.196788910 0.241009920 -1.462107710 H17 H 0.833574790 0.242081140 -1.046308180 H18 H 1.325517260 0.275358040 -1.289709290 H19 H 1.105895530 0.392892520 0.038909290 H20 H 0.472674790 0.353295180 0.382425760 H21 H 1.062514020 0.430918360 0.438555570 H22 H 0.468502710 0.466367150 1.428792270 H23 H 0.831716760 0.465295940 1.012993040 H24 H 0.339774300 0.432019020 1.256394210 #END data_-173.958_quin_opt_33_5895 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 8.5104 _cell_length_b 25.0664 _cell_length_c 7.0732 _cell_angle_alpha 90.0 _cell_angle_beta 105.7113 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217223680 0.497635780 0.839244190 C2 C 0.406059200 0.575965980 0.886995670 C3 C 0.224973810 0.494520640 0.641657580 C4 C 0.122302570 0.461179450 0.908601910 C5 C 0.408519000 0.570715170 0.688677360 C6 C 0.309138730 0.539286340 0.973428800 C7 C 0.502250180 0.606347160 0.609823110 C8 C 0.589705670 0.651784760 0.924125370 C9 C 0.591282090 0.646214960 0.726758760 C10 C 0.497756990 0.616871410 1.002001930 C11 C 0.042297940 0.418415480 0.588246130 C12 C -0.146537700 0.340085290 0.540494580 C13 C 0.034547690 0.421530630 0.785832670 C14 C 0.137219030 0.454871770 0.518888380 C15 C -0.148997500 0.345336100 0.738812890 C16 C -0.049617130 0.376764880 0.454061490 C17 C -0.242728660 0.309704140 0.817667180 C18 C -0.330184270 0.264266560 0.503364840 C19 C -0.331760690 0.269836350 0.700731450 C20 C -0.238235590 0.299179900 0.425488290 N1 N 0.319426260 0.530866230 0.573828780 N2 N -0.059904770 0.385185000 0.853661450 O1 O 0.303877170 0.542595700 1.145482710 O2 O -0.044355780 0.373455580 0.282007470 H1 H 0.323302710 0.527820310 0.432889040 H2 H 0.119742180 0.464980860 1.060708060 H3 H 0.503988270 0.602250690 0.457412500 H4 H 0.660063290 0.683219900 1.013983770 H5 H 0.663117890 0.673439660 0.664449740 H6 H 0.492986780 0.619715930 1.153403990 H7 H -0.063781090 0.388230950 0.994601280 H8 H 0.139779420 0.451070360 0.366782230 H9 H -0.244466880 0.313800580 0.970077690 H10 H -0.400542010 0.232831420 0.413506380 H11 H -0.403596620 0.242611620 0.763040380 H12 H -0.233465400 0.296335340 0.274086200 C21 C 0.734858190 0.503660410 0.337726820 C22 C 0.547378980 0.424887310 0.277387510 C23 C 0.736203450 0.501494720 0.137701130 C24 C 0.824867890 0.542801390 0.460469050 C25 C 0.553949360 0.424885850 0.079665430 C26 C 0.638577530 0.464720160 0.418189700 C27 C 0.465537380 0.386329310 -0.051813150 C28 C 0.365472910 0.348392000 0.209468690 C29 C 0.372867140 0.348742630 0.013195570 C30 C 0.452180050 0.386188150 0.338971720 C31 C 0.917893620 0.577837540 0.188893310 C32 C 1.105372940 0.656610630 0.249232640 C33 C 0.916548470 0.580003220 0.388919020 C34 C 0.827883930 0.538696600 0.066151050 C35 C 1.098802560 0.656612090 0.446954730 C36 C 1.014174290 0.616777830 0.108430400 C37 C 1.187214530 0.695168600 0.578433340 C38 C 1.287279110 0.733105900 0.317151510 C39 C 1.279884880 0.732755270 0.513424630 C40 C 1.200571970 0.695309750 0.187648490 N3 N 0.646584600 0.462509160 0.016750030 N4 N 1.006167340 0.618988820 0.509870090 O3 O 0.635946700 0.465995800 0.591517350 O4 O 1.016805340 0.615502140 -0.064897180 H13 H 0.649164250 0.461802450 -0.125038700 H14 H 0.820490050 0.543034650 0.612517900 H15 H 0.470736280 0.386390700 -0.203678500 H16 H 0.292355690 0.318692300 0.258320740 H17 H 0.305192790 0.319227000 -0.089434150 H18 H 0.450002520 0.387379490 0.491571000 H19 H 1.003587550 0.619695500 0.651658830 H20 H 0.832261770 0.538463330 -0.085897800 H21 H 1.182015760 0.695107230 0.730298670 H22 H 1.360396450 0.762805580 0.268299480 H23 H 1.347559370 0.762270930 0.616054340 H24 H 1.202749510 0.694118440 0.035049170 #END data_-173.958_quin_opt_33_3177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 8.5103 _cell_length_b 25.0665 _cell_length_c 7.0732 _cell_angle_alpha 90.0 _cell_angle_beta 74.289 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636265560 0.577837650 0.386276430 C2 C 0.448786940 0.656610730 0.446615220 C3 C 0.637611100 0.580003170 0.586302010 C4 C 0.726274860 0.538696750 0.263534500 C5 C 0.455357580 0.656612020 0.644337220 C6 C 0.539985050 0.616777980 0.305813350 C7 C 0.366946020 0.695168470 0.775815500 C8 C 0.266881450 0.733106020 0.514533540 C9 C 0.274275940 0.732755220 0.710806570 C10 C 0.353588180 0.695309960 0.385030810 C11 C 0.819300710 0.503660350 0.535110310 C12 C 1.006779440 0.424887280 0.474771500 C13 C 0.817955280 0.501494840 0.335084710 C14 C 0.729291430 0.542801210 0.657852280 C15 C 1.000208810 0.424885990 0.277049510 C16 C 0.915581230 0.464719980 0.615573420 C17 C 1.088620350 0.386329580 0.145571200 C18 C 1.188685030 0.348392040 0.406853130 C19 C 1.181290540 0.348742830 0.210580100 C20 C 1.101978300 0.386188090 0.536355860 N1 N 0.547992660 0.618988640 0.707252810 N2 N 0.907573740 0.462509330 0.214133950 O1 O 0.537353990 0.615502490 0.132485790 O2 O 0.918212520 0.465995520 0.788900910 H1 H 0.550572500 0.619695230 0.849041460 H2 H 0.721896810 0.538463620 0.111485720 H3 H 0.372145120 0.695106940 0.927680770 H4 H 0.193764360 0.762805770 0.465681340 H5 H 0.206601910 0.762270780 0.813436060 H6 H 0.351410450 0.694118750 0.232431610 H7 H 0.904993770 0.461802770 0.072345280 H8 H 0.733669470 0.543034340 0.809901050 H9 H 1.083421390 0.386391070 -0.006294060 H10 H 1.261802240 0.318692290 0.455705310 H11 H 1.248964710 0.319227250 0.107950620 H12 H 1.104156060 0.387379270 0.688955100 C21 C 0.511860810 0.418415460 0.785631200 C22 C 0.700695780 0.340085270 0.737880790 C23 C 0.519611150 0.421530460 0.983217770 C24 C 0.416939870 0.454871840 0.716272980 C25 C 0.703155800 0.345335940 0.936199030 C26 C 0.603775460 0.376764970 0.651447160 C27 C 0.796886830 0.309703880 1.015053780 C28 C 0.884341740 0.264266490 0.700752140 C29 C 0.885918380 0.269836150 0.898118670 C30 C 0.792393200 0.299179900 0.622875100 C31 C 0.336935810 0.497635610 1.036628160 C32 C 0.148100720 0.575965780 1.084378640 C33 C 0.329185360 0.494520590 0.839041670 C34 C 0.431856740 0.461179260 1.105986420 C35 C 0.145640700 0.570715110 0.886060400 C36 C 0.245021140 0.539286130 1.170812230 C37 C 0.051909690 0.606347130 0.807205630 C38 C -0.035545330 0.651784510 1.121507340 C39 C -0.037121980 0.646214860 0.924140800 C40 C 0.056403200 0.616871100 1.199384370 N3 N 0.614063420 0.385184810 1.051047070 N4 N 0.234733060 0.530866280 0.771212400 O3 O 0.598513720 0.373455740 0.479393300 O4 O 0.250282670 0.542595310 1.342866210 H13 H 0.617940030 0.388230640 1.191986760 H14 H 0.414379310 0.451070540 0.564166880 H15 H 0.798625090 0.313800250 1.167464330 H16 H 0.954699070 0.232831400 0.610894180 H17 H 0.957754060 0.242611400 0.960428070 H18 H 0.787622830 0.296335490 0.471473090 H19 H 0.230856590 0.527820430 0.630272610 H20 H 0.434417300 0.464980560 1.258092520 H21 H 0.050171290 0.602250800 0.654795170 H22 H -0.105902790 0.683219600 1.211365360 H23 H -0.108957790 0.673439630 0.861831510 H24 H 0.061173550 0.619715560 1.350786420 #END data_-173.958_quin_opt_33_2892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 14.3994 _cell_length_b 25.0665 _cell_length_c 7.0732 _cell_angle_alpha 90.0 _cell_angle_beta 145.3236 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433070410 -0.503660350 1.132695690 C2 C 0.620549150 -0.424887240 1.447312840 C3 C 0.431724930 -0.501494710 0.929979110 C4 C 0.343061020 -0.542801300 1.075419610 C5 C 0.613978580 -0.424885830 1.236449690 C6 C 0.529350940 -0.464720060 1.405719070 C7 C 0.702390230 -0.386329310 1.281793970 C8 C 0.802454770 -0.348391930 1.743204250 C9 C 0.795060340 -0.348742610 1.532142370 C10 C 0.715747950 -0.386188050 1.699294070 C11 C 0.250035200 -0.577837540 0.617792850 C12 C 0.062556340 -0.656610630 0.303175480 C13 C 0.251380560 -0.580003170 0.820509210 C14 C 0.340044570 -0.538696620 0.675068850 C15 C 0.069126910 -0.656612040 0.514038620 C16 C 0.153754650 -0.616777860 0.344769390 C17 C -0.019284730 -0.695168520 0.468694420 C18 C -0.119349380 -0.733105900 0.007283920 C19 C -0.111954950 -0.732755220 0.218345800 C20 C -0.032642560 -0.695309780 0.051194090 N1 N 0.521343460 -0.462509170 0.988264610 N2 N 0.161762010 -0.618988740 0.762223640 O1 O 0.531981950 -0.465995660 1.584308680 O2 O 0.151123410 -0.615502210 0.166179410 H1 H 0.518763660 -0.461802500 0.841316340 H2 H 0.347439010 -0.543034530 1.236224380 H3 H 0.697191180 -0.386390750 1.119530600 H4 H 0.875571890 -0.318692210 1.938290090 H5 H 0.862734450 -0.319227000 1.564860500 H6 H 0.717925640 -0.387379360 1.856248680 H7 H 0.164341940 -0.619695380 0.909172190 H8 H 0.335666580 -0.538463390 0.514264080 H9 H -0.014085810 -0.695107110 0.630957500 H10 H -0.192466620 -0.762805610 -0.187802140 H11 H -0.179629200 -0.762270860 0.185627380 H12 H -0.034820260 -0.694118510 -0.105760580 C21 C 0.950704910 1.502364240 0.669483520 C22 C 0.761869840 1.424034030 0.339565680 C23 C 0.942954560 1.505479360 0.456396320 C24 C 1.045625910 1.538820580 0.928682800 C25 C 0.759409800 1.429284820 0.136327380 C26 C 0.858790220 1.460713680 0.619839100 C27 C 0.665678720 1.393652800 -0.129988600 C28 C 0.578223790 1.348215240 0.009404070 C29 C 0.576647130 1.353785010 -0.191115780 C30 C 0.670172380 1.383128600 0.271177370 C31 C 1.125629990 1.581584530 0.768334950 C32 C 1.314465170 1.659914730 1.098252960 C33 C 1.133380460 1.578469400 0.981422320 C34 C 1.030709000 1.545128220 0.509135670 C35 C 1.316925210 1.654663940 1.301491260 C36 C 1.217544700 1.623235120 0.817979380 C37 C 1.410656280 1.690295910 1.567807240 C38 C 1.498111320 1.735733470 1.428414740 C39 C 1.499687980 1.730163700 1.628934580 C40 C 1.406162730 1.700820110 1.166641430 N3 N 0.848502220 1.469133750 0.199663290 N4 N 1.227832810 1.614815040 1.238155360 O3 O 0.864051980 1.457404350 0.802416440 O4 O 1.212283150 1.626544400 0.635402370 H13 H 0.844625600 1.472179650 0.050970390 H14 H 1.048186480 1.535019190 1.085910020 H15 H 0.663940450 1.397749260 -0.285875690 H16 H 0.507866420 1.316780100 -0.041452000 H17 H 0.504811410 1.326560300 -0.397095910 H18 H 0.674942760 1.380284100 0.432120110 H19 H 1.231709290 1.611769110 1.386848080 H20 H 1.028148430 1.548929610 0.351908450 H21 H 1.412394680 1.686199490 1.723694500 H22 H 1.568468810 1.767168610 1.479270970 H23 H 1.571523840 1.757388440 1.834914880 H24 H 1.401392370 1.703664650 1.005698700 #END data_-173.916_quin_opt_33_5091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 7.0622 _cell_length_b 19.2487 _cell_length_c 15.8003 _cell_angle_alpha 42.3976 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006217050 0.951377390 0.953889140 C2 C 0.018958050 0.974107350 1.090557180 C3 C 0.207129640 0.951396710 0.952726000 C4 C -0.093935500 0.940319430 0.888363610 C5 C 0.218898570 0.973546450 1.085581910 C6 C -0.098992590 0.962954930 1.024176570 C7 C 0.328211720 0.984366000 1.149937980 C8 C 0.040708310 0.996083580 1.223160000 C9 C 0.239407520 0.995435550 1.217584270 C10 C -0.067054100 0.985505440 1.160043110 C11 C 0.202068850 0.929237770 0.820280890 C12 C 0.189327880 0.906507870 0.683612750 C13 C 0.001156280 0.929218510 0.821443940 C14 C 0.302221430 0.940295680 0.885806410 C15 C -0.010612650 0.907068770 0.688588030 C16 C 0.307278530 0.917660180 0.749993450 C17 C -0.119925820 0.896249260 0.624231970 C18 C 0.167577600 0.884531740 0.551009860 C19 C -0.031121600 0.885179770 0.556585590 C20 C 0.275340020 0.895109890 0.614126740 N1 N 0.305591030 0.962448490 1.017965160 N2 N -0.097305080 0.918166690 0.756204770 O1 O -0.273463400 0.963104290 1.026253700 O2 O 0.481749340 0.917511000 0.747916150 H1 H 0.448397180 0.962058830 1.015969110 H2 H -0.247510310 0.940734860 0.891692970 H3 H 0.481819940 0.983917890 1.146005400 H4 H -0.026910080 1.004833830 1.276530030 H5 H 0.325072200 1.003686110 1.266845660 H6 H -0.220626280 0.985605780 1.161771690 H7 H -0.240111270 0.918556320 0.758200920 H8 H 0.455796240 0.939880250 0.882477050 H9 H -0.273533990 0.896697400 0.628164450 H10 H 0.235196020 0.875781550 0.497639740 H11 H -0.116786230 0.876929230 0.507324100 H12 H 0.428912220 0.895009510 0.612398150 C21 C 0.843422660 0.205745160 0.703076100 C22 C 0.822995520 0.227341920 0.840709420 C23 C 0.643195540 0.197048680 0.708616140 C24 C 0.946966020 0.199416490 0.633844420 C25 C 0.623956760 0.218030110 0.842482950 C26 C 0.944335060 0.221580760 0.770138850 C27 C 0.511343410 0.223819960 0.910754490 C28 C 0.793810590 0.247961500 0.974412410 C29 C 0.596044230 0.238594960 0.975565610 C30 C 0.904810300 0.242282460 0.907494550 C31 C 0.655717760 0.175910370 0.575240980 C32 C 0.676144890 0.154313540 0.437607700 C33 C 0.855944860 0.184606780 0.569700980 C34 C 0.552174360 0.182239080 0.644472570 C35 C 0.875183650 0.163625350 0.435834170 C36 C 0.554805330 0.160074800 0.508178150 C37 C 0.987797030 0.157835480 0.367562710 C38 C 0.705329840 0.133693870 0.303904830 C39 C 0.903096190 0.143060400 0.302751630 C40 C 0.594330130 0.139372900 0.370822700 N3 N 0.541357320 0.203371610 0.777577790 N4 N 0.957783050 0.178283880 0.500739250 O3 O 1.118149500 0.229313600 0.766380000 O4 O 0.380990900 0.152341790 0.511937160 H13 H 0.399089920 0.197150750 0.779983990 H14 H 1.099880640 0.206441580 0.632101670 H15 H 0.358434300 0.216647320 0.912008310 H16 H 0.858200130 0.259504600 1.025651620 H17 H 0.507857230 0.242966430 1.027833450 H18 H 1.057809360 0.249083310 0.904060920 H19 H 1.100050500 0.184504790 0.498333080 H20 H 0.399259740 0.175213980 0.646215320 H21 H 1.140706100 0.165008070 0.366308850 H22 H 0.640940290 0.122150690 0.252665660 H23 H 0.991283160 0.138688890 0.250483750 H24 H 0.441331040 0.132572080 0.374256240 #END data_-173.800_quin_opt_20_9756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 26.1474 _cell_length_b 17.1088 _cell_length_c 6.822 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 72.808 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384104910 1.076670370 0.569414450 C2 C 0.347589960 1.034333540 0.877340090 C3 C 0.332352370 1.130262080 0.529220480 C4 C 0.425987660 1.072113100 0.439289570 C5 C 0.296998730 1.088900030 0.828733300 C6 C 0.394269450 1.025296910 0.748674930 C7 C 0.253044350 1.096316480 0.954430480 C8 C 0.309756880 0.995810980 1.174253460 C9 C 0.259628730 1.050238590 1.124531030 C10 C 0.352997950 0.988364120 1.051117890 C11 C 0.365895100 1.173329630 0.229291750 C12 C 0.402410050 1.215666440 -0.078634010 C13 C 0.417647640 1.119737900 0.269485600 C14 C 0.324012360 1.177886950 0.359416560 C15 C 0.453001280 1.161099940 -0.030027220 C16 C 0.355730570 1.224703130 0.050031190 C17 C 0.496955650 1.153683450 -0.155724330 C18 C 0.440243100 1.254188930 -0.375547430 C19 C 0.490371260 1.199761320 -0.325825000 C20 C 0.397002040 1.261635790 -0.252411860 N1 N 0.290963770 1.134433310 0.659059700 N2 N 0.459036240 1.115566710 0.139646300 O1 O 0.438955080 0.978410260 0.785989250 O2 O 0.311044920 1.271589690 0.012716700 H1 H 0.254527910 1.173081170 0.627601110 H2 H 0.464945870 1.030312810 0.475581510 H3 H 0.214203080 1.138274240 0.916838370 H4 H 0.314314170 0.960093540 1.308014610 H5 H 0.225478580 1.056468970 1.220336470 H6 H 0.392359770 0.947138490 1.083719820 H7 H 0.495472110 1.076918830 0.171105090 H8 H 0.285054150 1.219687230 0.323124610 H9 H 0.535796910 1.111725710 -0.118132410 H10 H 0.435685810 1.289906340 -0.509308710 H11 H 0.524521410 1.193530960 -0.421630640 H12 H 0.357640230 1.302861460 -0.285013860 C21 C 0.099720820 0.860920320 -0.272902630 C22 C 0.103308240 0.777967050 -0.577345980 C23 C 0.151840950 0.810417410 -0.225215910 C24 C 0.073613780 0.924705300 -0.147967620 C25 C 0.155158740 0.729884800 -0.521365680 C26 C 0.072570400 0.846723270 -0.454554330 C27 C 0.183649340 0.664497870 -0.641556870 C28 C 0.109239940 0.695170530 -0.870530890 C29 C 0.160764710 0.647741760 -0.813494350 C30 C 0.081148260 0.759408480 -0.752815420 C31 C 0.150279170 0.889079700 0.071608320 C32 C 0.146691740 0.972032950 0.376051790 C33 C 0.098159030 0.939582600 0.023921720 C34 C 0.176386230 0.825294760 -0.053326610 C35 C 0.094841240 1.020115210 0.320071490 C36 C 0.177429610 0.903276800 0.253260100 C37 C 0.066350620 1.085502100 0.440262600 C38 C 0.140760020 1.054829410 0.669236750 C39 C 0.089235250 1.102258180 0.612200210 C40 C 0.168851700 0.990591460 0.551521280 N3 N 0.177501060 0.747190340 -0.349934070 N4 N 0.072498940 1.002809700 0.148639960 O3 O 0.027313890 0.889967610 -0.498352030 O4 O 0.222686080 0.860032370 0.297057970 H13 H 0.214581760 0.712168540 -0.313179170 H14 H 0.033774580 0.961863110 -0.189932810 H15 H 0.223484080 0.627620970 -0.598302310 H16 H 0.091816570 0.681314830 -1.005649580 H17 H 0.183095220 0.597214980 -0.905011320 H18 H 0.041315070 0.797544500 -0.791126580 H19 H 0.035418230 1.037831480 0.111884860 H20 H 0.216225420 0.788136950 -0.011361420 H21 H 0.026515890 1.122379000 0.397008250 H22 H 0.158183380 1.068685090 0.804355560 H23 H 0.066904740 1.152784980 0.703717380 H24 H 0.208684910 0.952455480 0.589832520 #END data_-173.759_quin_opt_61_12078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 16.8866 _cell_length_b 24.3545 _cell_length_c 7.0825 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9731 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618530000 0.496980850 0.741699100 C2 C 0.713880270 0.575446550 0.756242240 C3 C 0.620959540 0.494205410 0.941741780 C4 C 0.571231250 0.460334580 0.641086500 C5 C 0.713700300 0.570499600 0.955261440 C6 C 0.665772670 0.538508180 0.637890990 C7 C 0.760273330 0.606366700 1.064983520 C8 C 0.806449050 0.651462640 0.779707190 C9 C 0.805846490 0.646186120 0.977481230 C10 C 0.760801010 0.616298580 0.671543730 C11 C 0.528519570 0.418060540 0.934913180 C12 C 0.433169320 0.339594800 0.920370050 C13 C 0.526090060 0.420835940 0.734870520 C14 C 0.575818270 0.454706790 1.035525810 C15 C 0.433349290 0.344541750 0.721350860 C16 C 0.481276850 0.376533190 1.038721320 C17 C 0.386776320 0.308674660 0.611628740 C18 C 0.340600620 0.263578680 0.896905080 C19 C 0.341203180 0.268855200 0.699131050 C20 C 0.386248660 0.298742740 1.005068540 N1 N 0.668079350 0.530713200 1.040663530 N2 N 0.478970190 0.384328130 0.635948800 O1 O 0.664393350 0.541529820 0.464190880 O2 O 0.482656260 0.373511490 1.212421430 H1 H 0.668761510 0.528026930 1.182849940 H2 H 0.571100130 0.463864340 0.488208080 H3 H 0.760059570 0.602502940 1.217882340 H4 H 0.842459470 0.682855630 0.713104560 H5 H 0.841491090 0.673613190 1.063452780 H6 H 0.759501430 0.618898060 0.518649590 H7 H 0.478288060 0.387014460 0.493762340 H8 H 0.575949390 0.451177030 1.188404230 H9 H 0.386990040 0.312538370 0.458729960 H10 H 0.304590220 0.232185660 0.963507730 H11 H 0.305558550 0.241428090 0.613159540 H12 H 0.387548190 0.296143250 1.157962720 C21 C 0.219555540 0.918480310 0.266579210 C22 C 0.314815060 0.839889360 0.252703920 C23 C 0.221895920 0.921055390 0.066499060 C24 C 0.172342370 0.955280940 0.366886520 C25 C 0.314548740 0.844639990 0.053628680 C26 C 0.266801520 0.877000540 0.370748470 C27 C 0.361032820 0.808610380 -0.055795260 C28 C 0.407291610 0.763742440 0.229885520 C29 C 0.406603620 0.768824370 0.032052690 C30 C 0.361731040 0.799066400 0.337756640 C31 C 0.129540660 0.997314510 0.072679370 C32 C 0.034281160 1.075905500 0.086554640 C33 C 0.127200300 0.994739470 0.272759510 C34 C 0.176753770 0.960513900 -0.027627970 C35 C 0.034547490 1.071154860 0.285629880 C36 C 0.082294620 1.038794290 -0.031489920 C37 C -0.011936540 1.107184460 0.395053860 C38 C -0.058195310 1.152052440 0.109373060 C39 C -0.057507320 1.146970510 0.307205890 C40 C -0.012634740 1.116728480 0.001501940 N3 N 0.268931080 0.884395110 -0.032118560 N4 N 0.080165090 1.031399760 0.371377090 O3 O 0.265498960 0.874152030 0.544486350 O4 O 0.083597280 1.041642870 -0.205227800 H13 H 0.269550630 0.886940190 -0.174337230 H14 H 0.172277870 0.951902290 0.519805530 H15 H 0.360752790 0.812323410 -0.208737680 H16 H 0.443299070 0.732373340 0.296760460 H17 H 0.442179250 0.741270950 -0.053690950 H18 H 0.360499080 0.796619400 0.490683560 H19 H 0.079545570 1.028854630 0.513595810 H20 H 0.176818270 0.963892540 -0.180546980 H21 H -0.011656540 1.103471490 0.547996230 H22 H -0.094202750 1.183421580 0.042498110 H23 H -0.093082980 1.174523980 0.392949480 H24 H -0.011402840 1.119175490 -0.151425010 #END data_-173.726_quin_opt_62_20814 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 13.355 _cell_length_b 15.9031 _cell_length_c 13.731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319064270 0.427985720 0.039199160 C2 C 0.358457550 0.348937960 -0.113580420 C3 C 0.423020360 0.429726130 0.060472950 C4 C 0.251378350 0.465452530 0.103138950 C5 C 0.461002160 0.352819890 -0.088136790 C6 C 0.281341590 0.386731800 -0.050482410 C7 C 0.533152980 0.316138020 -0.149818200 C8 C 0.401538080 0.272388050 -0.260833750 C9 C 0.503296510 0.276595540 -0.234844480 C10 C 0.330493540 0.308323490 -0.200413900 C11 C 0.388606070 0.506523600 0.209333470 C12 C 0.349212790 0.585571330 0.362113110 C13 C 0.284649970 0.504783160 0.188059730 C14 C 0.456291990 0.469056840 0.145393710 C15 C 0.246668180 0.581689400 0.336669470 C16 C 0.426328750 0.547777570 0.299015080 C17 C 0.174517350 0.618371210 0.398350850 C18 C 0.306132250 0.662121150 0.509366470 C19 C 0.204373820 0.657913660 0.483377190 C20 C 0.377176790 0.626185710 0.448946610 N1 N 0.489765970 0.392368390 -0.003336250 N2 N 0.217904370 0.542140950 0.251868980 O1 O 0.191321460 0.384615130 -0.070152870 O2 O 0.516348870 0.549894120 0.318685620 H1 H 0.563348280 0.394513180 0.013219730 H2 H 0.172504390 0.462682390 0.084113260 H3 H 0.611908590 0.319182950 -0.130147020 H4 H 0.379252640 0.241187950 -0.327680950 H5 H 0.559552830 0.248564820 -0.281842070 H6 H 0.251230420 0.306534160 -0.217607610 H7 H 0.144322060 0.539996140 0.235312900 H8 H 0.535165960 0.471826970 0.164419400 H9 H 0.095761740 0.615326300 0.378679770 H10 H 0.328417690 0.693321210 0.576213720 H11 H 0.148117510 0.685944400 0.530374880 H12 H 0.456439910 0.627975090 0.466140360 C21 C 0.111393920 0.006523570 0.209333540 C22 C 0.150787200 0.085571340 0.362113120 C23 C 0.215350010 0.004783180 0.188059740 C24 C 0.043708000 -0.030943250 0.145393760 C25 C 0.253331810 0.081689420 0.336669470 C26 C 0.073671240 0.047777480 0.299015120 C27 C 0.325482630 0.118371300 0.398350880 C28 C 0.193867740 0.162121240 0.509366450 C29 C 0.295626170 0.157913780 0.483377160 C30 C 0.122823200 0.126185800 0.448946600 C31 C 0.180935710 -0.072014300 0.039199220 C32 C 0.141542420 -0.151062030 -0.113580420 C33 C 0.076979620 -0.070273870 0.060472970 C34 C 0.248621640 -0.034547520 0.103138970 C35 C 0.038997820 -0.147180110 -0.088136770 C36 C 0.218658390 -0.113268260 -0.050482390 C37 C -0.033153010 -0.183861930 -0.149818130 C38 C 0.098461880 -0.227611850 -0.260833770 C39 C -0.003296550 -0.223404380 -0.234844480 C40 C 0.169506420 -0.191676400 -0.200413920 N3 N 0.282095620 0.042140930 0.251868940 N4 N 0.010234010 -0.107631670 -0.003336270 O3 O -0.016348880 0.049894140 0.318685590 O4 O 0.308678510 -0.115384790 -0.070152950 H13 H 0.355677930 0.039996140 0.235312940 H14 H -0.035165960 -0.028173120 0.164419460 H15 H 0.404238240 0.115326380 0.378679690 H16 H 0.171582300 0.193321340 0.576213650 H17 H 0.351882480 0.185944500 0.530374750 H18 H 0.043560080 0.127975120 0.466140330 H19 H -0.063348300 -0.105486870 0.013219820 H20 H 0.327495600 -0.037317650 0.084113270 H21 H -0.111908610 -0.180817030 -0.130147050 H22 H 0.120747320 -0.258811900 -0.327681030 H23 H -0.059552860 -0.251435120 -0.281842170 H24 H 0.248769550 -0.193465770 -0.217607680 #END data_-173.657_quin_opt_14_10160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,1/2-y,1/2+z _cell_length_a 16.2333 _cell_length_b 7.0539 _cell_length_c 14.9377 _cell_angle_alpha 90.0 _cell_angle_beta 122.227 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165385600 -0.006788510 0.398873280 C2 C 0.324020300 0.014582470 0.409101710 C3 C 0.161838430 0.194237650 0.398180400 C4 C 0.090271730 -0.111170020 0.394195170 C5 C 0.316130820 0.214398720 0.408177120 C6 C 0.248200180 -0.107663410 0.404476200 C7 C 0.389711150 0.327872200 0.412688730 C8 C 0.477711810 0.044709190 0.418914400 C9 C 0.469157810 0.243245990 0.417961730 C10 C 0.405601220 -0.067131840 0.414523320 C11 C 0.007832170 0.180811510 0.388113940 C12 C -0.150802530 0.159440560 0.377885570 C13 C 0.011379340 -0.020214620 0.388806890 C14 C 0.082945960 0.285193060 0.392792010 C15 C -0.142913050 -0.040375690 0.378810170 C16 C -0.074982480 0.281686440 0.382510970 C17 C -0.216493310 -0.153849210 0.374298600 C18 C -0.304493970 0.129313830 0.368072990 C19 C -0.295939970 -0.069222970 0.369025660 C20 C -0.232383370 0.241154860 0.372464070 N1 N 0.236698270 0.296911120 0.402883160 N2 N -0.063480570 -0.122888060 0.384104090 O1 O 0.252504540 -0.282166260 0.405147390 O2 O -0.079286760 0.456189300 0.381839970 H1 H 0.232527450 0.439711000 0.402104180 H2 H 0.095852350 -0.264676200 0.394931480 H3 H 0.383523420 0.481378070 0.411971180 H4 H 0.540384970 -0.019609780 0.423080760 H5 H 0.525411670 0.332094940 0.421377430 H6 H 0.409253860 -0.220739440 0.415092790 H7 H -0.059309680 -0.265688000 0.384883040 H8 H 0.077365340 0.438699240 0.392055700 H9 H -0.210305650 -0.307355020 0.375016170 H10 H -0.367167130 0.193632820 0.363906700 H11 H -0.352193890 -0.158071880 0.365610000 H12 H -0.236036080 0.394762480 0.371894560 C21 C 0.994764300 0.657936580 0.141311940 C22 C 0.835391140 0.682367340 0.129237450 C23 C 0.994812800 0.858219780 0.132453250 C24 C 1.071871920 0.552430540 0.151351310 C25 C 0.839813320 0.881351100 0.120691050 C26 C 0.913518600 0.559033190 0.140078720 C27 C 0.764083910 0.995896170 0.110393070 C28 C 0.680819390 0.715439590 0.117187210 C29 C 0.685930020 0.913133060 0.108733350 C30 C 0.755047370 0.602545650 0.127279460 C31 C 1.149407580 0.841818710 0.143962600 C32 C 1.308780740 0.817387960 0.156037020 C33 C 1.149359080 0.641535520 0.152821220 C34 C 1.072300040 0.947324780 0.133923270 C35 C 1.304358560 0.618404200 0.164583420 C36 C 1.230653350 0.940722130 0.145195850 C37 C 1.380087900 0.503859100 0.174881360 C38 C 1.463352420 0.784315680 0.168087150 C39 C 1.458241790 0.586622220 0.176541010 C40 C 1.389124440 0.897209620 0.157994900 N3 N 0.917989800 0.962012240 0.122472120 N4 N 1.226182150 0.537743090 0.162802390 O3 O 0.912248420 0.385201080 0.147692420 O4 O 1.231923460 1.114554220 0.137581980 H13 H 0.919678120 1.104281950 0.116473560 H14 H 1.068956430 0.399544830 0.157893830 H15 H 0.767608240 1.148759830 0.103835330 H16 H 0.619123560 0.652580150 0.115755180 H17 H 0.627996420 1.002799060 0.100793880 H18 H 0.754065840 0.449527890 0.134003460 H19 H 1.224493770 0.395473340 0.168800980 H20 H 1.075215530 1.100210490 0.127380740 H21 H 1.376563640 0.350995480 0.181439070 H22 H 1.525048240 0.847175130 0.169519120 H23 H 1.516175460 0.496956260 0.184480450 H24 H 1.390106040 1.050227410 0.151270940 #END data_-173.578_quin_opt_62_8779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 26.2595 _cell_length_b 16.3409 _cell_length_c 7.0647 _cell_angle_alpha 106.6541 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420722010 0.782145740 -0.719257740 C2 C 0.341859780 0.693074080 -0.800628720 C3 C 0.421101680 0.787640180 -0.916097380 C4 C 0.458713240 0.822633350 -0.587834710 C5 C 0.344400190 0.701040290 -0.994590900 C6 C 0.380321390 0.733703700 -0.651283540 C7 C 0.307109690 0.661531500 -1.134428130 C8 C 0.265393870 0.606870210 -0.888807430 C9 C 0.268272240 0.615200290 -1.081246890 C10 C 0.301942480 0.645606310 -0.751117200 C11 C 0.497618430 0.874126690 -0.844405280 C12 C 0.576480660 0.963198410 -0.763034280 C13 C 0.497238750 0.868632310 -0.647565620 C14 C 0.459627240 0.833639090 -0.975828340 C15 C 0.573940240 0.955232200 -0.569072100 C16 C 0.538019090 0.922568740 -0.912379510 C17 C 0.611230700 0.994740980 -0.429234840 C18 C 0.652946520 1.049402340 -0.674855510 C19 C 0.650068150 1.041072260 -0.482416060 C20 C 0.616397920 1.010666240 -0.812545750 N1 N 0.383246440 0.747301400 -1.045712940 N2 N 0.535094030 0.908971090 -0.517950080 O1 O 0.379384310 0.728234210 -0.480887600 O2 O 0.538956120 0.928038340 -1.082775370 H1 H 0.384344050 0.751964550 -1.185041790 H2 H 0.456997210 0.816838510 -0.438601780 H3 H 0.309124180 0.667723820 -1.283387810 H4 H 0.234738790 0.570374930 -0.849251140 H5 H 0.239749780 0.585004080 -1.190242780 H6 H 0.301185850 0.640856720 -0.601082010 H7 H 0.533996390 0.904307880 -0.378621240 H8 H 0.461343260 0.839433930 -1.125061270 H9 H 0.609216250 0.988548740 -0.280275160 H10 H 0.683601600 1.085897680 -0.714411780 H11 H 0.678590640 1.071268540 -0.373420160 H12 H 0.617154580 1.015415840 -0.962580970 C21 C 0.578355840 0.467261190 1.188326040 C22 C 0.657126110 0.556707910 1.266853620 C23 C 0.578345560 0.462281650 1.385578000 C24 C 0.540265310 0.426279620 1.058029500 C25 C 0.654930390 0.549309090 1.461355890 C26 C 0.618501360 0.515615170 1.118679180 C27 C 0.692363760 0.589268840 1.600059870 C28 C 0.733562020 0.643196050 1.352211780 C29 C 0.731019870 0.635445250 1.545214290 C30 C 0.696856130 0.604056170 1.215662610 C31 C 0.501998020 0.375285580 1.316528700 C32 C 0.423227720 0.285838890 1.238001180 C33 C 0.502008270 0.380265150 1.119276800 C34 C 0.540088540 0.416267100 1.446825230 C35 C 0.425423440 0.293237710 1.043498900 C36 C 0.461852490 0.326931540 1.386175560 C37 C 0.387990090 0.253278020 0.904794930 C38 C 0.346791790 0.199350840 1.152643080 C39 C 0.349333950 0.207101640 0.959640560 C40 C 0.383497690 0.238490720 1.289192240 N3 N 0.616276510 0.503160550 1.514109220 N4 N 0.464077310 0.339386200 0.990745560 O3 O 0.619122140 0.520626890 0.947892540 O4 O 0.461231660 0.321919940 1.556962300 H13 H 0.615542770 0.498612580 1.653565020 H14 H 0.541685110 0.431716140 0.908452620 H15 H 0.690613650 0.583513500 1.749437830 H16 H 0.764071670 0.679592410 1.311360120 H17 H 0.759671360 0.665952200 1.653316130 H18 H 0.697341420 0.608385320 1.065272350 H19 H 0.464811090 0.343934190 0.851289720 H20 H 0.538668730 0.410830570 1.596402120 H21 H 0.389740150 0.259033330 0.755417010 H22 H 0.316282120 0.162954510 1.193494780 H23 H 0.320682410 0.176594660 0.851538760 H24 H 0.383012380 0.234161510 1.439582490 #END data_-173.521_quin_opt_9_4615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 7.6299 _cell_length_b 32.6206 _cell_length_c 7.1125 _cell_angle_alpha 101.5753 _cell_angle_beta 122.9267 _cell_angle_gamma 85.3249 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.035548480 0.555613070 0.626571370 C2 C 0.052349720 0.477523750 0.568378820 C3 C 0.230154020 0.557795130 0.837542410 C4 C -0.063567390 0.592373280 0.555977960 C5 C 0.245845210 0.481852180 0.780351420 C6 C -0.064090500 0.514605620 0.479627140 C7 C 0.353841080 0.445856940 0.861124660 C8 C 0.077817210 0.401871770 0.521708360 C9 C 0.270079240 0.406527360 0.732701720 C10 C -0.028663190 0.437152950 0.441925130 C11 C 0.221043380 0.633595900 0.901504680 C12 C 0.204242100 0.711685230 0.959697330 C13 C 0.026437800 0.631413850 0.690533740 C14 C 0.320159320 0.596835720 0.972098100 C15 C 0.010746610 0.707356800 0.747724730 C16 C 0.320682430 0.674603380 1.048448920 C17 C -0.097249320 0.743352020 0.666951480 C18 C 0.178774500 0.787337200 1.006367870 C19 C -0.013487530 0.782681610 0.795374510 C20 C 0.285254900 0.752056020 1.086151110 N1 N 0.327587270 0.521164420 0.906534090 N2 N -0.070995390 0.668044590 0.621542080 O1 O -0.233040440 0.512105880 0.295858190 O2 O 0.489632210 0.677103110 1.232218060 H1 H 0.466041130 0.523488610 1.057009350 H2 H -0.212261440 0.589297050 0.393448220 H3 H 0.502493270 0.449244830 1.024034940 H4 H 0.014089230 0.370853760 0.422953750 H5 H 0.354700450 0.379006460 0.796599410 H6 H -0.177367310 0.435016950 0.280214350 H7 H -0.209449270 0.665720360 0.471066700 H8 H 0.468853370 0.599911950 1.134627840 H9 H -0.245901500 0.739964170 0.504041310 H10 H 0.242502430 0.818355230 1.105122590 H11 H -0.098108720 0.810202550 0.731476950 H12 H 0.433959080 0.754192040 1.247861910 C21 C 0.533023510 0.558236690 0.626748710 C22 C 0.567857860 0.636259090 0.742612000 C23 C 0.727080310 0.555661690 0.832415070 C24 C 0.425439740 0.521693950 0.474427000 C25 C 0.760308970 0.631539640 0.944495900 C26 C 0.442879260 0.599428380 0.571452400 C27 C 0.876594140 0.667300980 1.105273290 C28 C 0.610793740 0.711829620 0.864546160 C29 C 0.801936060 0.706785330 1.064723870 C30 C 0.496188540 0.676778210 0.706346440 C31 C 0.700463750 0.479914460 0.727409760 C32 C 0.665629350 0.401892050 0.611546540 C33 C 0.506406900 0.482489450 0.521743470 C34 C 0.808047580 0.516457180 0.879731430 C35 C 0.473178240 0.406611500 0.409662650 C36 C 0.790608060 0.438722740 0.782706030 C37 C 0.356893020 0.370850180 0.248885290 C38 C 0.622693370 0.326321530 0.489612500 C39 C 0.431551040 0.331365820 0.289434790 C40 C 0.737298570 0.361372940 0.647812210 N3 N 0.832951820 0.592077410 0.982849060 N4 N 0.400535450 0.446073700 0.371309450 O3 O 0.274545570 0.602269250 0.393638650 O4 O 0.958941600 0.435881870 0.960519970 H13 H 0.970837570 0.589478720 1.127834990 H14 H 0.277490350 0.525069270 0.319091020 H15 H 1.024429530 0.663612690 1.260293390 H16 H 0.554245040 0.742964650 0.835089020 H17 H 0.892894640 0.734124000 1.189786570 H18 H 0.348012030 0.679214820 0.549734490 H19 H 0.262649700 0.448672430 0.226323480 H20 H 0.955996970 0.513081850 1.035067410 H21 H 0.209057640 0.374538430 0.093865220 H22 H 0.679242020 0.295186480 0.519069710 H23 H 0.340592470 0.304027110 0.164372120 H24 H 0.885475140 0.358936300 0.804424130 #END data_-173.507_quin_opt_61_6532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.2952 _cell_length_b 34.0752 _cell_length_c 6.5378 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266090300 0.397533020 0.178567200 C2 C 0.307099600 0.436426310 0.492191910 C3 C 0.370202760 0.396788110 0.130954680 C4 C 0.197550130 0.379047640 0.049159880 C5 C 0.409754840 0.434626250 0.436028380 C6 C 0.229104130 0.417768810 0.364856020 C7 C 0.482754060 0.452731670 0.560621190 C8 C 0.351756250 0.474097630 0.794293580 C9 C 0.453617180 0.472136440 0.737032350 C10 C 0.279879100 0.456359550 0.672260290 C11 C 0.334228880 0.359008950 -0.174759470 C12 C 0.293219580 0.320115680 -0.488384310 C13 C 0.230116420 0.359753880 -0.127147080 C14 C 0.402769060 0.377494310 -0.045352220 C15 C 0.190564340 0.321915740 -0.432220770 C16 C 0.371215060 0.338773130 -0.361048360 C17 C 0.117565110 0.303810340 -0.556813510 C18 C 0.248562920 0.282444400 -0.790486030 C19 C 0.146701990 0.284405590 -0.733224800 C20 C 0.320440070 0.300182470 -0.668452740 N1 N 0.437797710 0.415218000 0.260123970 N2 N 0.162521480 0.341323960 -0.256316440 O1 O 0.138960770 0.418713700 0.408661070 O2 O 0.461358410 0.337828310 -0.404853600 H1 H 0.511477950 0.414246320 0.223346670 H2 H 0.118585250 0.380324810 0.091231730 H3 H 0.561593380 0.451317940 0.517218450 H4 H 0.330040560 0.489409570 0.932943440 H5 H 0.510524670 0.485973700 0.831920590 H6 H 0.200506380 0.457155250 0.710571460 H7 H 0.088841230 0.342295650 -0.219538930 H8 H 0.481733940 0.376217140 -0.087424070 H9 H 0.038725800 0.305224060 -0.513410980 H10 H 0.270278610 0.267132470 -0.929136020 H11 H 0.089794510 0.270568310 -0.828113250 H12 H 0.399812800 0.299386750 -0.706763990 #END data_-173.441_quin_opt_14_2776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.7694 _cell_length_b 172.6879 _cell_length_c 8.5089 _cell_angle_alpha 90.0 _cell_angle_beta 79.2417 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243507110 0.050943790 0.805100610 C2 C 0.209042220 0.060672020 0.595342200 C3 C 0.186241190 0.045127650 0.708847180 C4 C 0.287055150 0.048957380 0.951575240 C5 C 0.152828010 0.054606110 0.505204060 C6 C 0.257773960 0.059134970 0.751726130 C7 C 0.107005720 0.056240960 0.356039350 C8 C 0.173052990 0.069836680 0.387302900 C9 C 0.117307440 0.063762870 0.298655090 C10 C 0.218098310 0.068251600 0.533843190 C11 C 0.217774930 0.035482000 0.908663370 C12 C 0.252239710 0.025753770 1.118421860 C13 C 0.275040740 0.041298130 1.004916870 C14 C 0.174226950 0.037468400 0.762188770 C15 C 0.308453920 0.031819670 1.208560000 C16 C 0.203508140 0.027290810 0.962037880 C17 C 0.354276150 0.030184830 1.357724680 C18 C 0.288228770 0.016589100 1.326461200 C19 C 0.343974320 0.022662910 1.415109010 C20 C 0.243183450 0.018174190 1.179920910 N1 N 0.143173520 0.047144330 0.563594980 N2 N 0.318108470 0.039281450 1.150169100 O1 O 0.307280380 0.064263620 0.833730070 O2 O 0.154001440 0.022162160 0.880034060 H1 H 0.103064320 0.042908600 0.497060300 H2 H 0.330239250 0.053585150 1.021499230 H3 H 0.063841120 0.051572650 0.286952360 H4 H 0.180458120 0.075702490 0.340827550 H5 H 0.081715560 0.064955030 0.183528210 H6 H 0.261720220 0.072757490 0.606182710 H7 H 0.358217710 0.043517180 1.216703680 H8 H 0.131042850 0.032840630 0.692264770 H9 H 0.397440700 0.034853130 1.426811760 H10 H 0.280823530 0.010723300 1.372936620 H11 H 0.379566150 0.021470750 1.530235990 H12 H 0.199561600 0.013668290 1.107581410 C21 C 0.756443720 1.019694430 0.195000100 C22 C 0.790908620 1.009966200 0.404758500 C23 C 0.813709620 1.025510560 0.291253530 C24 C 0.712895680 1.021680830 0.048525460 C25 C 0.847122810 1.016032100 0.494896650 C26 C 0.742176890 1.011503240 0.248374570 C27 C 0.892945090 1.014397260 0.644061370 C28 C 0.826897860 1.000801530 0.612797800 C29 C 0.882643380 1.006875340 0.701445620 C30 C 0.781852550 1.002386620 0.466257510 C31 C 0.782175870 1.035156220 0.091437350 C32 C 0.747711080 1.044884450 -0.118321140 C33 C 0.724910080 1.029340090 -0.004816160 C34 C 0.825723840 1.033169820 0.237911950 C35 C 0.691496890 1.038818550 -0.208459290 C36 C 0.796442640 1.043347410 0.038062850 C37 C 0.645674670 1.040453380 -0.357623970 C38 C 0.711722010 1.054049110 -0.326360480 C39 C 0.655976490 1.047975300 -0.415008300 C40 C 0.756767320 1.052464020 -0.179820180 N3 N 0.856777280 1.023493890 0.436505740 N4 N 0.681842360 1.031356760 -0.150068400 O3 O 0.692670490 1.006374590 0.166370620 O4 O 0.845949320 1.048476060 0.120066670 H13 H 0.896886460 1.027729610 0.503040430 H14 H 0.669711600 1.017053070 -0.021398540 H15 H 0.936109670 1.019065560 0.713148360 H16 H 0.819492740 0.994935730 0.659273140 H17 H 0.918235260 1.005683180 0.816572500 H18 H 0.738230650 0.997880730 0.393917970 H19 H 0.641733130 1.027121030 -0.216602990 H20 H 0.868907920 1.037797580 0.307835950 H21 H 0.602510140 1.035785080 -0.426711070 H22 H 0.719127240 1.059914920 -0.372835890 H23 H 0.620384660 1.049167470 -0.530135280 H24 H 0.800389160 1.056969920 -0.107480680 #END data_-173.359_quin_opt_15_7913 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.6448 _cell_length_b 7.067 _cell_length_c 28.1459 _cell_angle_alpha 90.0 _cell_angle_beta 92.6451 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327747420 1.303053850 0.556478060 C2 C 0.257773670 1.322171060 0.635752940 C3 C 0.323212500 1.503326740 0.553619790 C4 C 0.363765200 1.200121750 0.519471960 C5 C 0.255144530 1.521292550 0.630707470 C6 C 0.294606000 1.201448570 0.598464500 C7 C 0.219549870 1.633306920 0.666917420 C8 C 0.189741060 1.350085800 0.712539890 C9 C 0.187433720 1.547940570 0.707163460 C10 C 0.224626280 1.239673760 0.677043920 C11 C 0.390995910 1.492073900 0.476671000 C12 C 0.460969620 1.472956700 0.397396080 C13 C 0.395530780 1.291801020 0.479529230 C14 C 0.354978180 1.595006030 0.513677070 C15 C 0.463598760 1.273835210 0.402441550 C16 C 0.424137380 1.593679210 0.434684530 C17 C 0.499193360 1.161820810 0.366231630 C18 C 0.529002130 1.445041940 0.320609130 C19 C 0.531309470 1.247187170 0.325985560 C20 C 0.494116910 1.555453980 0.356105100 N1 N 0.287334790 1.604556560 0.590491630 N2 N 0.431408550 1.190571230 0.442657370 O1 O 0.298013020 1.027584030 0.601563050 O2 O 0.420730210 1.767543750 0.431585940 H1 H 0.284944520 1.746865730 0.587713960 H2 H 0.365960120 1.047148950 0.523082570 H3 H 0.217584870 1.786280660 0.662977450 H4 H 0.164324220 1.285171750 0.744270280 H5 H 0.160174840 1.635669120 0.734848120 H6 H 0.227692530 1.086631420 0.679708720 H7 H 0.433798810 1.048262020 0.445435090 H8 H 0.352783250 1.747978830 0.510066460 H9 H 0.501158370 1.008847110 0.370171540 H10 H 0.554418920 1.509956010 0.288878700 H11 H 0.558568360 1.159458670 0.298300850 H12 H 0.491050700 1.708496350 0.353440270 #END data_-173.353_quin_opt_14_7893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 33.6365 _cell_length_b 32.4371 _cell_length_c 6.5768 _cell_angle_alpha 90.0 _cell_angle_beta 12.1297 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.192797080 0.175118750 1.214282940 C2 C -0.169431010 0.252071700 1.097693290 C3 C 0.007786190 0.173249720 0.211345910 C4 C -0.297936250 0.138762440 1.739975220 C5 C 0.029888330 0.248086170 0.100976500 C6 C -0.292409090 0.215373010 1.712466950 C7 C 0.144082430 0.283702110 -0.469901900 C8 C -0.137388980 0.326636720 0.937864860 C9 C 0.060644750 0.322327010 -0.052448630 C10 C -0.249935370 0.291726160 1.500449200 C11 C -0.007589670 0.098563490 0.288228100 C12 C -0.030955720 0.021610530 0.404817510 C13 C -0.208172920 0.100432500 1.291164900 C14 C 0.097549530 0.134919770 -0.237464260 C15 C -0.230275060 0.025596050 1.401534310 C16 C 0.092022360 0.058309200 -0.209955980 C17 C -0.344469190 -0.010019860 1.972412780 C18 C -0.062997760 -0.052954490 0.564645770 C19 C -0.261031490 -0.048644770 1.554959270 C20 C 0.049548630 -0.018043920 0.002061440 N1 N 0.111216920 0.209475680 -0.305878120 N2 N -0.311603620 0.064206520 1.808388870 O1 O -0.466511610 0.217592070 2.583018550 O2 O 0.266124900 0.056090140 -1.080507980 H1 H 0.253683430 0.207387320 -1.017871450 H2 H -0.451067630 0.141578360 2.505610420 H3 H 0.297204910 0.280578570 -1.235608690 H4 H -0.200775330 0.357102230 1.254981090 H5 H 0.150040880 0.349561120 -0.499302090 H6 H -0.403192150 0.293616180 2.266792030 H7 H -0.454070180 0.066294920 2.520382490 H8 H 0.250680910 0.132103850 -1.003099440 H9 H -0.497591620 -0.006896360 2.738119270 H10 H 0.000388610 -0.083420010 0.247529330 H11 H -0.350427570 -0.075878930 2.001812430 H12 H 0.202805440 -0.019933970 -0.764281450 C21 C 0.883756400 0.670995430 1.331013960 C22 C 0.863011940 0.594006800 1.434812490 C23 C 0.683115000 0.672540040 2.334271170 C24 C 0.987654380 0.707520750 0.811360460 C25 C 0.663562360 0.597669910 2.432201170 C26 C 0.984736700 0.630903350 0.826133600 C27 C 0.550584460 0.561870290 2.997164360 C28 C 0.833510400 0.519391970 1.582247280 C29 C 0.635335360 0.523381350 2.573286460 C30 C 0.944864670 0.554483590 1.025460930 C31 C 0.695946630 0.747249050 2.269803850 C32 C 0.716691060 0.824237700 2.166005560 C33 C 0.896588010 0.745704460 1.266546880 C34 C 0.592048620 0.710723760 2.789457430 C35 C 0.916140650 0.820574590 1.168616880 C36 C 0.594966300 0.787341160 2.774684280 C37 C 1.029118580 0.856374180 0.603653620 C38 C 0.746192620 0.898852510 2.018570930 C39 C 0.944367660 0.894863140 1.027531750 C40 C 0.634838340 0.863760900 2.575357280 N3 N 0.580920970 0.636147850 2.845477950 N4 N 0.998782010 0.782096680 0.755340160 O3 O 1.158910000 0.628965890 -0.044795100 O4 O 0.420792990 0.789278620 3.645613380 H13 H 0.438387200 0.638005700 3.557825440 H14 H 1.140877470 0.704952540 0.045249890 H15 H 0.397359820 0.564746140 3.763397570 H16 H 0.897932640 0.489029780 1.260063720 H17 H 0.546869260 0.496003410 3.015616940 H18 H 1.098181600 0.552841440 0.258796710 H19 H 1.141315830 0.780238780 0.042992370 H20 H 0.438825540 0.713291970 3.555567990 H21 H 1.182343170 0.853498370 -0.162579290 H22 H 0.681770360 0.929214710 2.340754720 H23 H 1.032833710 0.922241120 0.585201570 H24 H 0.481521390 0.865403070 3.342021580 #END data_-173.115_quin_opt_15_3606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 35.679 _cell_length_b 14.251 _cell_length_c 7.0691 _cell_angle_alpha 99.1787 _cell_angle_beta 64.1161 _cell_angle_gamma 116.1171 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223469330 0.620092760 0.771630620 C2 C 0.143530630 0.607676190 0.925282250 C3 C 0.224592520 0.619087900 0.568197320 C4 C 0.261627420 0.626623060 0.792457630 C5 C 0.146847460 0.606969230 0.718241900 C6 C 0.182107370 0.614318730 0.963035430 C7 C 0.109428120 0.600545110 0.686721590 C8 C 0.066046330 0.595660480 1.064829140 C9 C 0.069702830 0.595001300 0.858320670 C10 C 0.102722440 0.601931900 1.096336010 C11 C 0.302166000 0.631212960 0.411816800 C12 C 0.382104700 0.643629460 0.258165120 C13 C 0.301042810 0.632217750 0.615250050 C14 C 0.264007940 0.624682690 0.390989710 C15 C 0.378787870 0.644336420 0.465205470 C16 C 0.343527990 0.636987030 0.220411910 C17 C 0.416207180 0.650760500 0.496725870 C18 C 0.459588980 0.655645060 0.118618280 C19 C 0.455932480 0.656304240 0.325126750 C20 C 0.422912860 0.649373640 0.087111410 N1 N 0.186570670 0.612551650 0.548768600 N2 N 0.339064700 0.638754040 0.634678680 O1 O 0.180514820 0.615105640 1.140982770 O2 O 0.345120520 0.636199950 0.042464560 H1 H 0.188186670 0.612142120 0.402520950 H2 H 0.259325330 0.627147300 0.950958020 H3 H 0.112040110 0.600010860 0.527525760 H4 H 0.034701050 0.591259560 1.197771110 H5 H 0.041085870 0.590104750 0.832155590 H6 H 0.101388300 0.602647420 1.252831100 H7 H 0.337448660 0.639163590 0.780926470 H8 H 0.266310030 0.624158450 0.232489310 H9 H 0.413595230 0.651294720 0.655921570 H10 H 0.490934250 0.660045910 -0.014323740 H11 H 0.484549470 0.661200770 0.351291690 H12 H 0.424247040 0.648658170 -0.069383780 C21 C 0.299796120 1.135722720 0.631183900 C22 C 0.379738270 1.147815650 0.471858660 C23 C 0.298066270 1.128462370 0.832953730 C24 C 0.261936840 1.133321330 0.613882500 C25 C 0.375801560 1.140196680 0.677394920 C26 C 0.341495480 1.145916610 0.437812430 C27 C 0.412908870 1.142207230 0.705363310 C28 C 0.457221660 1.159284200 0.326733620 C29 C 0.452945000 1.151643180 0.531771970 C30 C 0.420843980 1.157305330 0.298712450 C31 C 0.220505710 1.116594170 0.994781020 C32 C 0.140563540 1.104501170 1.154106310 C33 C 0.222235540 1.123854450 0.793011240 C34 C 0.258364970 1.118995590 1.012082520 C35 C 0.144500250 1.112120140 0.948570040 C36 C 0.178806330 1.106400310 1.188152580 C37 C 0.107392960 1.110109560 0.920601560 C38 C 0.063080140 1.093032520 1.299231300 C39 C 0.067356800 1.100673540 1.094192950 C40 C 0.099457820 1.095011390 1.327252470 N3 N 0.335782450 1.130863340 0.848879630 N4 N 0.184519340 1.121453510 0.777085430 O3 O 0.343618280 1.152328320 0.261267030 O4 O 0.176683500 1.099988430 1.364697980 H13 H 0.333792370 1.125761580 0.994008350 H14 H 0.264696640 1.139075520 0.456552400 H15 H 0.409820300 1.136342790 0.863408010 H16 H 0.488800880 1.166630390 0.192197940 H17 H 0.481326290 1.153137800 0.555203800 H18 H 0.422648830 1.162951430 0.143456530 H19 H 0.186509460 1.126555310 0.631956570 H20 H 0.255605170 1.113241400 1.169412610 H21 H 0.110481480 1.115973950 0.762557010 H22 H 0.031500900 1.085686260 1.433767020 H23 H 0.038975470 1.099178870 1.070761260 H24 H 0.097652950 1.089365320 1.482508480 #END data_-173.101_quin_opt_14_5598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 28.4798 _cell_length_b 25.2051 _cell_length_c 13.6528 _cell_angle_alpha 90.0 _cell_angle_beta 171.4791 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.153111850 0.178541790 2.262381960 C2 C 1.335503590 0.206606230 2.472188640 C3 C 1.274880990 0.127134480 2.494128200 C4 C 1.008046230 0.189019970 2.052774490 C5 C 1.451738770 0.154577130 2.697152310 C6 C 1.178343810 0.221423860 2.240423180 C7 C 1.600997550 0.141495290 2.915944310 C8 C 1.518339030 0.231439640 2.687005230 C9 C 1.633028190 0.179590010 2.909615090 C10 C 1.371572190 0.244413150 2.471650070 C11 C 1.102769060 0.098072120 2.299815720 C12 C 0.920377120 0.070007670 2.090008620 C13 C 0.980999730 0.149479410 2.068069050 C14 C 1.247834730 0.087593930 2.509423350 C15 C 0.804141940 0.122036760 1.865044940 C16 C 1.077537160 0.055190040 2.321774670 C17 C 0.654883100 0.135118620 1.646252760 C18 C 0.737541430 0.045174250 1.875191430 C19 C 0.622852270 0.097023880 1.652581560 C20 C 0.884308270 0.032200740 2.090546600 N1 N 1.418489270 0.117024400 2.701192590 N2 N 0.837391500 0.159589490 1.861004850 O1 O 1.073977610 0.266309140 2.040743370 O2 O 1.181902890 0.010304740 2.521453460 H1 H 1.503809130 0.080201290 2.865067940 H2 H 0.918053960 0.228875850 1.879016160 H3 H 1.690155300 0.101497760 3.088615350 H4 H 1.545091500 0.260873620 2.684795300 H5 H 1.748541520 0.169067250 3.079533590 H6 H 1.279598070 0.283898000 2.295803330 H7 H 0.752071790 0.196412630 1.697129730 H8 H 1.337827020 0.047738050 2.683181700 H9 H 0.565725210 0.175116120 1.473581480 H10 H 0.710788750 0.015740240 1.877400940 H11 H 0.507338790 0.107546600 1.482662830 H12 H 0.976282440 -0.007284120 2.266393500 C21 C 0.846888140 0.852874830 0.737618040 C22 C 0.664496410 0.824810400 0.527811360 C23 C 0.725119010 0.904282140 0.505871800 C24 C 0.991953760 0.842396650 0.947225500 C25 C 0.548261230 0.876839490 0.302847690 C26 C 0.821656190 0.809992760 0.759576820 C27 C 0.399002450 0.889921330 0.084055700 C28 C 0.481660980 0.799976980 0.312994780 C29 C 0.366971820 0.851826610 0.090384920 C30 C 0.628427810 0.787003480 0.528349940 C31 C 0.897230930 0.933344500 0.700184280 C32 C 1.079622870 0.961408960 0.909991360 C33 C 1.019000270 0.881937210 0.931930940 C34 C 0.752165260 0.943822690 0.490576650 C35 C 1.195858050 0.909379870 1.134955040 C36 C 0.922462830 0.976226580 0.678225320 C37 C 1.345116890 0.896298010 1.353747220 C38 C 1.262458560 0.986242380 1.124808550 C39 C 1.377147720 0.934392750 1.347418410 C40 C 1.115691720 0.999215880 0.909453390 N3 N 0.581510730 0.914392230 0.298807420 N4 N 1.162608490 0.871827140 1.138995140 O3 O 0.926022390 0.765107490 0.959256620 O4 O 0.818097100 1.021111890 0.478546540 H13 H 0.496190870 0.951215340 0.134932060 H14 H 1.081946040 0.802540770 1.120983830 H15 H 0.309844710 0.929918870 -0.088615340 H16 H 0.454908510 0.770543000 0.315204710 H17 H 0.251458490 0.862349370 -0.079533580 H18 H 0.720401930 0.747518620 0.704196670 H19 H 1.247928200 0.835004000 1.302870250 H20 H 0.662172980 0.983678570 0.316818300 H21 H 1.434274780 0.856300510 1.526418500 H22 H 1.289211240 1.015676380 1.122599040 H23 H 1.492661200 0.923870020 1.517337140 H24 H 1.023717550 1.038700750 0.733606480 #END data_-173.004_quin_opt_15_5564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 72.4443 _cell_length_b 7.0633 _cell_length_c 15.8917 _cell_angle_alpha 80.799 _cell_angle_beta 158.5615 _cell_angle_gamma 101.3541 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218599170 1.294649230 0.273122130 C2 C 0.138926370 1.236942190 0.025240530 C3 C 0.221413590 1.494814000 0.289493930 C4 C 0.255843160 1.228917200 0.385486330 C5 C 0.143916730 1.438091620 0.048312300 C6 C 0.176431870 1.153956390 0.137690210 C7 C 0.107492320 1.513537220 -0.061104890 C8 C 0.061787350 1.190297020 -0.214327360 C9 C 0.067104910 1.390519390 -0.190294450 C10 C 0.097479870 1.115746040 -0.107161800 C11 C 0.298803760 1.558007410 0.530668690 C12 C 0.378476550 1.615714490 0.778550210 C13 C 0.295989340 1.357842690 0.514296810 C14 C 0.261559810 1.623739490 0.418304630 C15 C 0.373486190 1.414565070 0.755478440 C16 C 0.340971100 1.698700290 0.666100760 C17 C 0.409910570 1.339119420 0.864895470 C18 C 0.455615540 1.662359670 1.018117870 C19 C 0.450297980 1.462137300 0.994084960 C20 C 0.419923020 1.736910650 0.910952310 N1 N 0.184287210 1.559003760 0.177395650 N2 N 0.333115750 1.293652970 0.626395240 O1 O 0.173372950 0.979588180 0.121565810 O2 O 0.344029970 1.873068550 0.682224860 H1 H 0.187123510 1.701928180 0.191815950 H2 H 0.252248850 1.074652030 0.368452760 H3 H 0.111389800 1.668130690 -0.043182440 H4 H 0.029938940 1.095665890 -0.316123660 H5 H 0.039269420 1.450254430 -0.273802060 H6 H 0.094856250 0.962318850 -0.121127640 H7 H 0.330279420 1.150728460 0.611974870 H8 H 0.265154120 1.778004650 0.435338210 H9 H 0.406013120 1.184526050 0.846973100 H10 H 0.487463940 1.756990850 1.119914090 H11 H 0.478133500 1.402402360 1.077592640 H12 H 0.422546670 1.890337880 0.924918300 C21 C 0.280382790 0.773986820 0.220573450 C22 C 0.359971250 0.866460340 0.468161950 C23 C 0.278866750 0.973271230 0.216190180 C24 C 0.242572110 0.636026500 0.102742270 C25 C 0.356277670 1.062573410 0.457050170 C26 C 0.321785260 0.710313410 0.349190720 C27 C 0.393329290 1.208946750 0.572489490 C28 C 0.437089000 0.965492040 0.708005160 C29 C 0.433060940 1.160024680 0.695862860 C30 C 0.400777790 0.821399120 0.594900410 C31 C 0.201605240 0.890851480 -0.024266210 C32 C 0.122016790 0.798377950 -0.271854640 C33 C 0.203121290 0.691567060 -0.019882870 C34 C 0.239415890 1.028811800 0.093564820 C35 C 0.125710370 0.602264890 -0.260742860 C36 C 0.160202730 0.954524890 -0.152883630 C37 C 0.088658780 0.455891540 -0.376182030 C38 C 0.044899080 0.699346250 -0.511697610 C39 C 0.048927140 0.504813610 -0.499555320 C40 C 0.081210290 0.843439160 -0.398592860 N3 N 0.316549270 1.109398500 0.333656840 N4 N 0.165438730 0.555439800 -0.137349680 O3 O 0.323715380 0.537875010 0.354896150 O4 O 0.158272660 1.126963290 -0.158588760 H13 H 0.314637120 1.250280930 0.327766650 H14 H 0.245171010 0.485130830 0.110593200 H15 H 0.390428230 1.359550550 0.563756390 H16 H 0.468435820 0.929333100 0.805358490 H17 H 0.461389360 1.274034330 0.784098790 H18 H 0.402407930 0.669551840 0.599696050 H19 H 0.167350920 0.414557370 -0.131459410 H20 H 0.236816990 1.179707470 0.085713880 H21 H 0.091559820 0.305287750 -0.367449000 H22 H 0.013552260 0.735505190 -0.609050860 H23 H 0.020598690 0.390803960 -0.587791320 H24 H 0.079580110 0.995286450 -0.403388660 #END data_-172.988_quin_opt_14_5155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 6.8931 _cell_length_b 25.9851 _cell_length_c 8.8342 _cell_angle_alpha 90.0 _cell_angle_beta 113.1625 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566081540 0.134425680 -0.216635000 C2 C 0.408034320 0.127897980 -0.523912120 C3 C 0.534603400 0.080689010 -0.208773790 C4 C 0.657369250 0.162717790 -0.071648410 C5 C 0.380924840 0.074511350 -0.507601040 C6 C 0.503032340 0.160975880 -0.377593710 C7 C 0.289614590 0.043791700 -0.649612740 C8 C 0.253381320 0.119047470 -0.821635210 C9 C 0.227123660 0.066007470 -0.804032040 C10 C 0.342936970 0.149325710 -0.682437380 C11 C 0.686936160 0.085057650 0.089467120 C12 C 0.844983280 0.091585350 0.396744290 C13 C 0.718414200 0.138794320 0.081605970 C14 C 0.595648570 0.056765540 -0.055519370 C15 C 0.872092760 0.144971980 0.380433210 C16 C 0.749985480 0.058507450 0.250425930 C17 C 0.963402900 0.175691650 0.522444800 C18 C 0.999636060 0.100435880 0.694467330 C19 C 1.025893720 0.153475880 0.676864160 C20 C 0.910080410 0.070157630 0.555269510 N1 N 0.443807100 0.052858320 -0.353243360 N2 N 0.809210610 0.166625010 0.226075630 O1 O 0.529178920 0.207615390 -0.386800390 O2 O 0.723838570 0.011867940 0.259632610 H1 H 0.423306780 0.014678340 -0.344620510 H2 H 0.678582400 0.203739010 -0.083197350 H3 H 0.268910070 0.002778950 -0.636835530 H4 H 0.203642730 0.135921450 -0.943429160 H5 H 0.156991260 0.041958540 -0.912618600 H6 H 0.366103020 0.190380100 -0.690288690 H7 H 0.829710920 0.204804990 0.217452630 H8 H 0.574435420 0.015744320 -0.043970430 H9 H 0.984107420 0.216704390 0.509667760 H10 H 1.049374550 0.083561900 0.816261330 H11 H 1.096026130 0.177524800 0.785450890 H12 H 0.886914480 0.029103230 0.563120920 C21 C 0.433918440 0.833790840 1.216635000 C22 C 0.591965660 0.840318540 1.523912120 C23 C 0.465396580 0.887527510 1.208773790 C24 C 0.342630730 0.805498730 1.071648410 C25 C 0.619075140 0.893705170 1.507601040 C26 C 0.496967650 0.807240640 1.377593710 C27 C 0.710385400 0.924424820 1.649612730 C28 C 0.746618660 0.849169050 1.821635210 C29 C 0.772876330 0.902209050 1.804032040 C30 C 0.657063010 0.818890810 1.682437380 C31 C 0.313063830 0.883158870 0.910532880 C32 C 0.155016710 0.876631160 0.603255710 C33 C 0.281585780 0.829422190 0.918394030 C34 C 0.404351420 0.911450980 1.055519370 C35 C 0.127907230 0.823244540 0.619566790 C36 C 0.250014510 0.909709070 0.749574060 C37 C 0.036597090 0.792524870 0.477555200 C38 C 0.000363930 0.867780640 0.305532670 C39 C -0.025893740 0.814740640 0.323135840 C40 C 0.089919580 0.898058890 0.444730490 N3 N 0.556192880 0.915358200 1.353243350 N4 N 0.190789370 0.801591510 0.773924370 O3 O 0.470821060 0.760601120 1.386800390 O4 O 0.276161420 0.956348580 0.740367380 H13 H 0.576693210 0.953538170 1.344620510 H14 H 0.321417580 0.764477510 1.083197350 H15 H 0.731089920 0.965437570 1.636835530 H16 H 0.796357250 0.832295070 1.943429160 H17 H 0.843008720 0.926257980 1.912618600 H18 H 0.633896960 0.777836420 1.690288690 H19 H 0.170289060 0.763411530 0.782547370 H20 H 0.425564570 0.952472200 1.043970430 H21 H 0.015892550 0.751512130 0.490332250 H22 H -0.049374570 0.884654620 0.183738660 H23 H -0.096026150 0.790691720 0.214549110 H24 H 0.113085510 0.939113280 0.436879080 #END data_-172.954_quin_opt_19_1340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 4.0364 _cell_length_b 12.6434 _cell_length_c 248.2771 _cell_angle_alpha 90.0 _cell_angle_beta 86.0019 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606912170 0.308751650 0.245908660 C2 C 0.853377930 0.306247380 0.254877380 C3 C 0.704054400 0.201536890 0.245187550 C4 C 0.442077560 0.360103290 0.241908020 C5 C 0.943556000 0.199447090 0.253910090 C6 C 0.678516780 0.367085800 0.250879900 C7 C 1.110645670 0.143156500 0.257802270 C8 C 1.096801360 0.298784200 0.263546010 C9 C 1.185366680 0.192631260 0.262543620 C10 C 0.932788460 0.354296180 0.259731780 C11 C 0.468252220 0.200036770 0.236467490 C12 C 0.221786630 0.202541050 0.227498760 C13 C 0.371110150 0.307251540 0.237188590 C14 C 0.633086670 0.148685100 0.240468120 C15 C 0.131608550 0.309341340 0.228466060 C16 C 0.396647440 0.141702600 0.231496240 C17 C -0.035480950 0.365631960 0.224573870 C18 C -0.021636480 0.210004270 0.218830130 C19 C -0.110201800 0.316157210 0.219832520 C20 C 0.142376420 0.154492290 0.222644360 N1 N 0.867721580 0.151090840 0.249176320 N2 N 0.207442800 0.357697560 0.233199820 O1 O 0.595990160 0.460220480 0.251576040 O2 O 0.479174550 0.048567960 0.230800100 H1 H 0.933888380 0.074787110 0.248579020 H2 H 0.372208940 0.442140490 0.242621000 H3 H 1.179737510 0.061101950 0.257051900 H4 H 1.157016090 0.336517830 0.267279410 H5 H 1.314116540 0.148471950 0.265515290 H6 H 0.859914370 0.436267600 0.260337420 H7 H 0.141276010 0.434001310 0.233797120 H8 H 0.702955280 0.066647910 0.239755150 H9 H -0.104572790 0.447686490 0.225324240 H10 H -0.081851050 0.172270650 0.215096730 H11 H -0.238951670 0.360316500 0.216860850 H12 H 0.215250340 0.072520840 0.222038720 C21 C 0.428179820 1.558590310 0.745908640 C22 C 0.104788300 1.561094270 0.754877380 C23 C 0.337221580 1.665804990 0.745187550 C24 C 0.627328750 1.507238870 0.741908010 C25 C 0.022905860 1.667894490 0.753910080 C26 C 0.313936800 1.500256050 0.750879890 C27 C -0.177568020 1.724184890 0.757802280 C28 C -0.212986960 1.568557140 0.763546010 C29 C -0.292955660 1.674710010 0.762543630 C30 C -0.016258480 1.513045350 0.759731770 C31 C 0.647816690 1.667305420 0.736467470 C32 C 0.971208080 1.664801460 0.727498740 C33 C 0.738774800 1.560090730 0.737188570 C34 C 0.448667950 1.718656900 0.740468110 C35 C 1.053090510 1.558001240 0.728466030 C36 C 0.762059910 1.725639710 0.731496220 C37 C 1.253564210 1.501710810 0.724573840 C38 C 1.288983010 1.657338550 0.718830100 C39 C 1.368951720 1.551185680 0.719832490 C40 C 1.092254540 1.712850340 0.722644340 N3 N 0.139341900 1.716250860 0.749176310 N4 N 0.936654670 1.509644900 0.733199800 O3 O 0.390493470 1.407121440 0.751576020 O4 O 0.685502780 1.818774280 0.730800090 H13 H 0.078297470 1.792554530 0.748579020 H14 H 0.691082880 1.425201730 0.742620970 H15 H -0.240224600 1.806239380 0.757051910 H16 H -0.305223160 1.530823410 0.767279420 H17 H -0.447194230 1.718869170 0.765515300 H18 H 0.051421730 1.431073980 0.760337410 H19 H 0.997699040 1.433341210 0.733797100 H20 H 0.384913830 1.800694040 0.739755140 H21 H 1.316220850 1.419656330 0.725324200 H22 H 1.381219090 1.695072270 0.715096690 H23 H 1.523190340 1.507026540 0.716860810 H24 H 1.024574520 1.794821730 0.722038700 #END data_-172.953_quin_opt_14_3595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.0689 _cell_length_b 25.9821 _cell_length_c 14.6223 _cell_angle_alpha 90.0 _cell_angle_beta 147.2013 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327220650 0.838507870 1.066091800 C2 C 0.029569000 0.759970540 0.884159130 C3 C 0.541998540 0.838713310 1.074287930 C4 C 0.370634770 0.876424040 1.150208660 C5 C 0.251998650 0.762327750 0.897410280 C6 C 0.056138210 0.798369640 0.968829190 C7 C 0.220918340 0.725102060 0.815156070 C8 C -0.249317040 0.683812580 0.707947460 C9 C -0.026831080 0.686507200 0.721958910 C10 C -0.219420000 0.720297820 0.788599970 C11 C 0.838145430 0.914910100 1.250838210 C12 C 1.135797310 0.993447430 1.432771010 C13 C 0.623367780 0.914704670 1.242642210 C14 C 0.794731360 0.876993970 1.166721370 C15 C 0.913367670 0.991090230 1.419519860 C16 C 1.109227920 0.955048380 1.348100840 C17 C 0.944447920 1.028315880 1.501774060 C18 C 1.414683520 1.069605350 1.608982790 C19 C 1.192197570 1.066910730 1.594971340 C20 C 1.384786490 1.033120110 1.528330280 N1 N 0.497450970 0.800933520 0.990497780 N2 N 0.667915400 0.952484480 1.326432370 O1 O -0.132802180 0.797586590 0.960287820 O2 O 1.298168720 0.955831380 1.356642440 H1 H 0.652772800 0.801906100 0.997881020 H2 H 0.200906790 0.874847000 1.140687960 H3 H 0.392055170 0.726975500 0.825483610 H4 H -0.442199820 0.653346690 0.634499920 H5 H -0.048519710 0.658032920 0.659062790 H6 H -0.385501600 0.719676640 0.781214610 H7 H 0.512593280 0.951511880 1.319049000 H8 H 0.964459350 0.878571010 1.176242070 H9 H 0.773311370 1.026442470 1.491446660 H10 H 1.607566540 1.100071230 1.682430460 H11 H 1.213886480 1.095385040 1.657867600 H12 H 1.550868140 1.033741330 1.535715650 C21 C 0.672779360 -0.006281470 -0.066091800 C22 C 0.970431000 0.072255860 0.115840870 C23 C 0.458001470 -0.006486900 -0.074287930 C24 C 0.629365230 -0.044197630 -0.150208660 C25 C 0.748001360 0.069898660 0.102589720 C26 C 0.943861790 0.033856770 0.031170810 C27 C 0.779081670 0.107124350 0.184843930 C28 C 1.249317040 0.148413830 0.292052540 C29 C 1.026831090 0.145719210 0.278041090 C30 C 1.219420010 0.111928590 0.211400030 C31 C 0.161854580 -0.082683700 -0.250838210 C32 C -0.135797300 -0.161221020 -0.432771010 C33 C 0.376632230 -0.082478260 -0.242642210 C34 C 0.205268650 -0.044767570 -0.166721360 C35 C 0.086632340 -0.158863820 -0.419519860 C36 C -0.109227910 -0.122821970 -0.348100840 C37 C 0.055552090 -0.196089470 -0.501774050 C38 C -0.414683510 -0.237378950 -0.608982790 C39 C -0.192197560 -0.234684320 -0.594971330 C40 C -0.384786470 -0.200893700 -0.528330280 N3 N 0.502549040 0.031292880 0.009502220 N4 N 0.332084600 -0.120258080 -0.326432370 O3 O 1.132802180 0.034639820 0.039712180 O4 O -0.298168710 -0.123604970 -0.356642440 H13 H 0.347227210 0.030320310 0.002118990 H14 H 0.799093220 -0.042620600 -0.140687960 H15 H 0.607944840 0.105250910 0.174516400 H16 H 1.442199830 0.178879710 0.365500080 H17 H 1.048519720 0.174193490 0.340937210 H18 H 1.385501600 0.112549770 0.218785390 H19 H 0.487406730 -0.119285470 -0.319049000 H20 H 0.035540670 -0.046344600 -0.176242070 H21 H 0.226688630 -0.194216060 -0.491446660 H22 H -0.607566530 -0.267844820 -0.682430450 H23 H -0.213886470 -0.263158640 -0.657867590 H24 H -0.550868130 -0.201514920 -0.535715650 #END data_-172.909_quin_opt_19_6695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 3.884 _cell_length_b 17.2624 _cell_length_c 22.6037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058787570 0.827098570 0.542800190 C2 C 0.281732530 0.731571890 0.616680810 C3 C 0.172836940 0.887631170 0.580480740 C4 C -0.102273660 0.844997720 0.489414900 C5 C 0.389141600 0.794552080 0.652219870 C6 C 0.108976100 0.744763660 0.559501580 C7 C 0.553706750 0.780257490 0.706703200 C8 C 0.503566980 0.641730080 0.690093760 C9 C 0.609295900 0.704769140 0.725091790 C10 C 0.341810170 0.655563920 0.636576680 C11 C -0.038848040 0.982457090 0.510177570 C12 C -0.261793230 1.077983790 0.436296970 C13 C -0.152897640 0.921924510 0.472497040 C14 C 0.122213240 0.964557980 0.563562840 C15 C -0.369202290 1.015003600 0.400757910 C16 C -0.089036510 1.064792030 0.493476150 C17 C -0.533767500 1.029298150 0.346274610 C18 C -0.483627950 1.167825580 0.362884050 C19 C -0.589356870 1.104786520 0.327886030 C20 C -0.321871140 1.153991740 0.416401130 N1 N 0.332418660 0.869410890 0.633423250 N2 N -0.312479310 0.940144840 0.419554500 O1 O 0.011633500 0.691429230 0.527330410 O2 O 0.008305580 1.118126470 0.525647380 H1 H 0.411892050 0.913416070 0.659453410 H2 H -0.185631630 0.796938930 0.461904850 H3 H 0.636050620 0.828722640 0.733949910 H4 H 0.548817010 0.582890310 0.705077040 H5 H 0.736451130 0.694439500 0.767152910 H6 H 0.255987820 0.608699550 0.608197080 H7 H -0.391952510 0.896139580 0.393524360 H8 H 0.205571210 1.012616770 0.591072890 H9 H -0.616111550 0.980833060 0.319027880 H10 H -0.528878220 1.226665370 0.347900780 H11 H -0.716512280 1.115116220 0.285824880 H12 H -0.236048750 1.200856160 0.444780710 C21 C 0.558787570 0.672901430 0.332719760 C22 C 0.781732530 0.768428110 0.258839140 C23 C 0.672836940 0.612368830 0.295039210 C24 C 0.397726340 0.655002280 0.386105050 C25 C 0.889141600 0.705447920 0.223300090 C26 C 0.608976100 0.755236340 0.316018370 C27 C 1.053706750 0.719742510 0.168816760 C28 C 1.003566980 0.858269930 0.185426190 C29 C 1.109295900 0.795230860 0.150428160 C30 C 0.841810170 0.844436080 0.238943270 C31 C 0.461151960 0.517542920 0.365342380 C32 C 0.238206770 0.422016210 0.439222990 C33 C 0.347102360 0.578075490 0.403022910 C34 C 0.622213240 0.535442030 0.311957110 C35 C 0.130797710 0.484996400 0.474762040 C36 C 0.410963490 0.435207970 0.382043800 C37 C -0.033767500 0.470701860 0.529245340 C38 C 0.016372050 0.332174420 0.512635900 C39 C -0.089356880 0.395213480 0.547633930 C40 C 0.178128860 0.346008260 0.459118820 N3 N 0.832418660 0.630589120 0.242096700 N4 N 0.187520690 0.559855170 0.455965450 O3 O 0.511633500 0.808570770 0.348189550 O4 O 0.508305580 0.381873530 0.349872570 H13 H 0.911892050 0.586583930 0.216066540 H14 H 0.314368370 0.703061070 0.413615100 H15 H 1.136050620 0.671277360 0.141570040 H16 H 1.048817010 0.917109690 0.170442910 H17 H 1.236451130 0.805560500 0.108367040 H18 H 0.755987820 0.891300460 0.267322870 H19 H 0.108047480 0.603860420 0.481995590 H20 H 0.705571210 0.487383230 0.284447070 H21 H -0.116111550 0.519166940 0.556492070 H22 H -0.028878220 0.273334630 0.527619170 H23 H -0.216512280 0.384883780 0.589695070 H24 H 0.263951250 0.299143840 0.430739240 #END data_-172.908_quin_opt_19_1040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 4.073 _cell_length_b 17.9214 _cell_length_c 20.6125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785878550 0.905254310 0.459420460 C2 C 1.067051640 1.005704000 0.522781290 C3 C 0.691342110 0.959971580 0.413301370 C4 C 0.694209430 0.831052290 0.450323860 C5 C 0.964926380 1.057487590 0.475072370 C6 C 0.981710050 0.926022520 0.517351810 C7 C 1.049968770 1.133354480 0.481487800 C8 C 1.335603810 1.105698920 0.582068100 C9 C 1.232779190 1.156723440 0.534359250 C10 C 1.252435210 1.031163600 0.575925150 C11 C 0.415590170 0.864541270 0.350149910 C12 C 0.134416840 0.764091580 0.286789080 C13 C 0.510126360 0.809823990 0.396269010 C14 C 0.507259270 0.938743250 0.359246470 C15 C 0.236542090 0.712307990 0.334498010 C16 C 0.219758650 0.843773030 0.292218520 C17 C 0.151499720 0.636441130 0.328082620 C18 C -0.134135560 0.664096680 0.227502320 C19 C -0.031310950 0.613072160 0.275211170 C20 C -0.050966960 0.738632000 0.233645270 N1 N 0.783162320 1.033533690 0.422672530 N2 N 0.418306130 0.736261850 0.386897810 O1 O 1.066051520 0.879255310 0.557910730 O2 O 0.135416710 0.890540260 0.251659650 H1 H 0.713621260 1.071448190 0.389180090 H2 H 0.771583600 0.790975320 0.486776600 H3 H 0.971276980 1.173060860 0.444781830 H4 H 1.478705470 1.124821900 0.623237060 H5 H 1.296979910 1.215322450 0.538795420 H6 H 1.326472190 0.989917230 0.611567380 H7 H 0.487847460 0.698347390 0.420390280 H8 H 0.429885100 0.978820220 0.322793730 H9 H 0.230191250 0.596734700 0.364788550 H10 H -0.277237470 0.644973700 0.186333370 H11 H -0.095511920 0.554473120 0.270774970 H12 H -0.125003960 0.779878340 0.198003000 C21 C 1.285878550 0.594745690 1.575095540 C22 C 1.567051640 0.494296000 1.511734710 C23 C 1.191342110 0.540028420 1.621214640 C24 C 1.194209430 0.668947700 1.584192140 C25 C 1.464926390 0.442512410 1.559443630 C26 C 1.481710060 0.573977480 1.517164200 C27 C 1.549968770 0.366645520 1.553028200 C28 C 1.835603820 0.394301080 1.452447900 C29 C 1.732779200 0.343276550 1.500156750 C30 C 1.752435210 0.468836400 1.458590850 C31 C 0.915590170 0.635458730 1.684366090 C32 C 0.634416830 0.735908420 1.747726920 C33 C 1.010126360 0.690176000 1.638246990 C34 C 1.007259270 0.561256740 1.675269530 C35 C 0.736542080 0.787692010 1.700017990 C36 C 0.719758640 0.656226970 1.742297480 C37 C 0.651499710 0.863558870 1.706433380 C38 C 0.365864430 0.835903320 1.807013680 C39 C 0.468689050 0.886927840 1.759304830 C40 C 0.449033030 0.761367990 1.800870730 N3 N 1.283162320 0.466466300 1.611843470 N4 N 0.918306130 0.763738140 1.647618200 O3 O 1.566051530 0.620744690 1.476605270 O4 O 0.635416700 0.609459730 1.782856350 H13 H 1.213621260 0.428551810 1.645335910 H14 H 1.271583600 0.709024670 1.547739400 H15 H 1.471276980 0.326939130 1.589734170 H16 H 1.978705480 0.375178100 1.411278940 H17 H 1.796979920 0.284677550 1.495720580 H18 H 1.826472200 0.510082770 1.422948620 H19 H 0.987847460 0.801652610 1.614125730 H20 H 0.929885100 0.521179770 1.711722270 H21 H 0.730191250 0.903265290 1.669727460 H22 H 0.222762520 0.855026300 1.848182640 H23 H 0.404488070 0.945526870 1.763741040 H24 H 0.374996030 0.720121650 1.836513000 #END data_-172.908_quin_opt_14_4854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 16.4417 _cell_length_b 12.9542 _cell_length_c 7.0465 _cell_angle_alpha 90.0 _cell_angle_beta 103.7427 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453282390 0.090659390 0.315942340 C2 C 0.609395060 0.090694910 0.431392660 C3 C 0.448113070 0.090651580 0.514111610 C4 C 0.380171690 0.090698230 0.167381160 C5 C 0.599936290 0.090639040 0.625765860 C6 C 0.535711230 0.090676650 0.264598490 C7 C 0.671481470 0.090646010 0.782487870 C8 C 0.760599040 0.090804790 0.552653240 C9 C 0.750490720 0.090736700 0.745353930 C10 C 0.690475000 0.090768830 0.398421730 C11 C 0.296548880 0.090737180 0.409357540 C12 C 0.140436190 0.090701590 0.293907230 C13 C 0.301718170 0.090744920 0.211188280 C14 C 0.369659520 0.090698380 0.557918730 C15 C 0.149894950 0.090757460 0.099534030 C16 C 0.214119990 0.090719960 0.460701390 C17 C 0.078349830 0.090750450 -0.057187970 C18 C -0.010767770 0.090591610 0.172646660 C19 C -0.000659460 0.090659700 -0.020054030 C20 C 0.059356270 0.090627560 0.326878170 N1 N 0.520970750 0.090575340 0.660809830 N2 N 0.228860440 0.090821200 0.064490050 O1 O 0.541410020 0.090693420 0.093305570 O2 O 0.208421200 0.090703010 0.631994320 H1 H 0.515754130 0.090750360 0.800651190 H2 H 0.386938910 0.090683560 0.017755230 H3 H 0.664089590 0.090602080 0.931736680 H4 H 0.822901210 0.090863900 0.525786960 H5 H 0.805184310 0.090770850 0.867267670 H6 H 0.695362820 0.090796160 0.247562340 H7 H 0.234077140 0.090646210 -0.075351310 H8 H 0.362892300 0.090713040 0.707544650 H9 H 0.085741620 0.090794350 -0.206436790 H10 H -0.073069970 0.090532430 0.199512940 H11 H -0.055353130 0.090625520 -0.141967770 H12 H 0.054468390 0.090600280 0.477737560 C21 C 0.421321070 0.844157490 0.795233830 C22 C 0.265294710 0.840799930 0.678146350 C23 C 0.427020410 0.834421350 0.598230650 C24 C 0.494142460 0.850284390 0.944050460 C25 C 0.275279120 0.831233380 0.484972810 C26 C 0.338641490 0.847864690 0.845094200 C27 C 0.204047320 0.824639570 0.328070940 C28 C 0.114199800 0.837012240 0.555364880 C29 C 0.124830160 0.827529840 0.363862040 C30 C 0.184014820 0.843534440 0.709764320 C31 C 0.578521080 0.837203780 0.704634890 C32 C 0.734547470 0.840561410 0.821722360 C33 C 0.572821770 0.846939990 0.901638060 C34 C 0.505699740 0.831076850 0.555818280 C35 C 0.724563060 0.850127960 1.014895900 C36 C 0.661200710 0.833496550 0.654774530 C37 C 0.795794810 0.856721810 1.171797760 C38 C 0.885642350 0.844349210 0.944503810 C39 C 0.875011990 0.853831610 1.136006640 C40 C 0.815827330 0.837827010 0.790104370 N3 N 0.354447190 0.828418840 0.451264080 N4 N 0.645395050 0.852942470 1.048604640 O3 O 0.332482920 0.856288600 1.015362920 O4 O 0.667359290 0.825072810 0.484505770 H13 H 0.360041410 0.821345380 0.312299030 H14 H 0.486970890 0.857698430 1.092750640 H15 H 0.211842980 0.817293040 0.179744990 H16 H 0.051739960 0.839185850 0.581183490 H17 H 0.070381910 0.822357690 0.241827290 H18 H 0.178722340 0.850939020 0.859725720 H19 H 0.639800740 0.860015900 1.187569690 H20 H 0.512871320 0.823662810 0.407118090 H21 H 0.787999220 0.864068360 1.320123700 H22 H 0.948102220 0.842175660 0.918685180 H23 H 0.929460320 0.859003780 1.258041390 H24 H 0.821119870 0.830422390 0.640142970 #END data_-172.875_quin_opt_14_8102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3055 _cell_length_b 7.0682 _cell_length_c 25.1891 _cell_angle_alpha 90.0 _cell_angle_beta 81.1005 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816863030 0.464394600 0.038171290 C2 C 0.958279420 0.443900680 0.118751120 C3 C 0.814473020 0.263756390 0.036500430 C4 C 0.749489160 0.568169650 -0.000016180 C5 C 0.952062540 0.244447580 0.114848500 C6 C 0.890264680 0.565500830 0.080162030 C7 C 1.018059070 0.131590430 0.152288330 C8 C 1.095250420 0.414641980 0.196867390 C9 C 1.088448550 0.216462370 0.192619850 C10 C 1.030598480 0.525878010 0.160159120 C11 C 0.677091950 0.276344660 -0.041658100 C12 C 0.535675630 0.296838560 -0.122237960 C13 C 0.679482030 0.476982850 -0.039987270 C14 C 0.744465730 0.172569590 -0.003470650 C15 C 0.541892510 0.496291660 -0.118335340 C16 C 0.603690200 0.175238410 -0.083648850 C17 C 0.475896080 0.609148850 -0.155775160 C18 C 0.398704800 0.326097270 -0.200354250 C19 C 0.405506670 0.524276880 -0.196106710 C20 C 0.463356740 0.214861250 -0.163645980 N1 N 0.881650970 0.161684980 0.074537420 N2 N 0.612303990 0.579054240 -0.078024280 O1 O 0.893421350 0.739673250 0.082239970 O2 O 0.600533770 0.001065980 -0.085726850 H1 H 0.878303550 0.019150180 0.072610450 H2 H 0.753893960 0.721394900 0.002706720 H3 H 1.013171080 -0.021637110 0.149225300 H4 H 1.150800170 0.479159860 0.228678610 H5 H 1.138883920 0.128088570 0.221260550 H6 H 1.033243290 0.679193900 0.161925880 H7 H 0.615651430 0.721589090 -0.076097250 H8 H 0.740060920 0.019344340 -0.006193540 H9 H 0.480784040 0.762376340 -0.152712170 H10 H 0.343155120 0.261579380 -0.232165510 H11 H 0.355071270 0.612650640 -0.224747460 H12 H 0.460711830 0.061545330 -0.165412750 #END data_-172.854_quin_opt_9_910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 25.5974 _cell_length_b 7.0774 _cell_length_c 8.1918 _cell_angle_alpha 90.0 _cell_angle_beta 79.9674 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.032176310 0.536863250 1.115684480 C2 C -0.048420330 0.543767930 1.337653490 C3 C 0.032282480 0.737352880 1.117208120 C4 C 0.071104440 0.439732900 1.007522050 C5 C -0.046077600 0.743447170 1.333103580 C6 C -0.008953110 0.428914520 1.227958320 C7 C -0.084329650 0.849768800 1.439397330 C8 C -0.126625230 0.559837530 1.552972820 C9 C -0.123928400 0.758303220 1.547460570 C10 C -0.089116370 0.455008740 1.448795770 C11 C 0.110401770 0.737937500 0.901893590 C12 C 0.190998440 0.731032850 0.679924610 C13 C 0.110295640 0.537447900 0.900369980 C14 C 0.071473660 0.835067890 1.010055900 C15 C 0.188655710 0.531353610 0.684474520 C16 C 0.151531210 0.845886270 0.789619630 C17 C 0.226907750 0.425031950 0.578180880 C18 C 0.269203370 0.714963240 0.464605430 C19 C 0.266506540 0.516497550 0.470117680 C20 C 0.231694500 0.819792030 0.568782490 N1 N -0.006482550 0.832806180 1.224979110 N2 N 0.149060680 0.441994630 0.792598880 O1 O -0.009671550 0.254766210 1.228340100 O2 O 0.152249700 1.020034590 0.789238030 H1 H -0.005666650 0.975371230 1.223671800 H2 H 0.069578840 0.286376560 1.010374880 H3 H -0.082465110 1.003180910 1.435725600 H4 H -0.157877490 0.490113000 1.638305230 H5 H -0.153206030 0.841674940 1.628778240 H6 H -0.089686390 0.301725350 1.448935670 H7 H 0.148244740 0.299429530 0.793906260 H8 H 0.072999260 0.988424230 1.007203070 H9 H 0.225043260 0.271619890 0.581852530 H10 H 0.300455660 0.784687790 0.379273060 H11 H 0.295784210 0.433125890 0.388799930 H12 H 0.232264540 0.973075450 0.568642470 #END data_-172.814_quin_opt_61_5936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.0639 _cell_length_b 32.4927 _cell_length_c 12.9964 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014661970 0.074431710 0.133026900 C2 C -0.004460030 0.151306160 0.131518660 C3 C -0.186084370 0.073085230 0.130904430 C4 C 0.117825980 0.037868800 0.134697320 C5 C -0.204060680 0.147843860 0.129491290 C6 C 0.116527230 0.114355460 0.133443510 C7 C -0.316321560 0.183691050 0.127689460 C8 C -0.032389790 0.225819270 0.129880790 C9 C -0.230722780 0.222030070 0.127884590 C10 C 0.078260810 0.190680510 0.131682560 C11 C -0.174825420 -0.001506200 0.132169960 C12 C -0.155703450 -0.078380670 0.133678270 C13 C 0.025920890 -0.000159740 0.134292500 C14 C -0.277989460 0.035056680 0.130499510 C15 C 0.043897200 -0.074918370 0.135705640 C16 C -0.276690710 -0.041429980 0.131753320 C17 C 0.156158110 -0.110765540 0.137507510 C18 C -0.127773680 -0.152893770 0.135316240 C19 C 0.070559310 -0.149104560 0.137312450 C20 C -0.238424280 -0.117755010 0.133514470 N1 N -0.287547970 0.109513700 0.129291760 N2 N 0.127384470 -0.036588240 0.135905140 O1 O 0.290804600 0.116119850 0.135266330 O2 O -0.450968100 -0.043194370 0.129930660 H1 H -0.430165850 0.107797420 0.127616390 H2 H 0.271157830 0.040283330 0.136316180 H3 H -0.469663590 0.180969580 0.126133970 H4 H 0.032699970 0.256065590 0.130020950 H5 H -0.318640230 0.249446320 0.126455720 H6 H 0.231668460 0.192170380 0.133275630 H7 H 0.270002400 -0.034871920 0.137580470 H8 H -0.431321310 0.032642150 0.128880650 H9 H 0.309500090 -0.108044110 0.139063030 H10 H -0.192863460 -0.183140100 0.135176150 H11 H 0.158476710 -0.176520860 0.138741340 H12 H -0.391831960 -0.119244910 0.131921370 C21 C 1.120570940 0.923512040 0.881087230 C22 C 1.142514520 0.846677880 0.883685640 C23 C 1.320814030 0.925235000 0.888630270 C24 C 1.016272450 0.959879390 0.876353490 C25 C 1.341539960 0.850514340 0.891086870 C26 C 1.020423830 0.883399510 0.878212490 C27 C 1.454883870 0.814879780 0.896192730 C28 C 1.173151070 0.772221520 0.886634250 C29 C 1.370900640 0.776382470 0.893967600 C30 C 1.061442880 0.807150680 0.881577330 C31 C 1.306789840 0.999801150 0.886504150 C32 C 1.284846280 1.076635330 0.883905680 C33 C 1.106546780 0.998078210 0.878961050 C34 C 1.411088350 0.963433830 0.891237930 C35 C 1.085820840 1.072798870 0.876504450 C36 C 1.406936970 1.039913720 0.889378930 C37 C 0.972476910 1.108433410 0.871398560 C38 C 1.254209740 1.151091680 0.880956960 C39 C 1.056460170 1.146930720 0.873623620 C40 C 1.365917930 1.116162520 0.886013880 N3 N 1.423414350 0.888998860 0.893259320 N4 N 1.003946470 1.034314380 0.874332040 O3 O 0.846604650 0.881308320 0.871688250 O4 O 1.580756190 1.042004910 0.895903000 H13 H 1.565629860 0.890982740 0.898779770 H14 H 0.863378590 0.957177360 0.870604710 H15 H 1.607781800 0.817888690 0.901876200 H16 H 1.109331460 0.741854880 0.884958620 H17 H 1.459639110 0.749132740 0.897979080 H18 H 0.908435050 0.805373150 0.875845350 H19 H 0.861730910 1.032330460 0.868811610 H20 H 1.563982210 0.966135860 0.896986710 H21 H 0.819579040 1.105424530 0.865715050 H22 H 1.318029380 1.181458330 0.882632520 H23 H 0.967721750 1.174180500 0.869612100 H24 H 1.518925780 1.117940070 0.891745890 #END data_-172.799_quin_opt_61_1620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 32.2182 _cell_length_b 14.4967 _cell_length_c 7.0708 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 61.6583 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525149840 0.368548960 0.527161870 C2 C 0.604865700 0.357950650 0.543163300 C3 C 0.523534560 0.371929520 0.727711580 C4 C 0.487327950 0.372148160 0.425598680 C5 C 0.601066080 0.361565320 0.742654820 C6 C 0.566672010 0.361263310 0.423815780 C7 C 0.638126810 0.358259270 0.853331510 C8 C 0.682108200 0.347903960 0.568055280 C9 C 0.677973210 0.351532580 0.766294100 C10 C 0.645786130 0.351105480 0.458958830 C11 C 0.446155120 0.382450950 0.719469280 C12 C 0.366439260 0.393049200 0.703467870 C13 C 0.447770400 0.379070320 0.518919590 C14 C 0.483976990 0.378851800 0.821032500 C15 C 0.370238880 0.389434530 0.503976350 C16 C 0.404632920 0.389736640 0.822815390 C17 C 0.333178190 0.392740540 0.393299630 C18 C 0.289196790 0.403095780 0.678575890 C19 C 0.293331790 0.399467160 0.480337070 C20 C 0.325518870 0.399894260 0.787672340 N1 N 0.561226020 0.368284470 0.827582560 N2 N 0.410078910 0.382715410 0.419048640 O1 O 0.568690070 0.358253890 0.249684940 O2 O 0.402614900 0.392745890 0.996946250 H1 H 0.559255860 0.370977250 0.970088160 H2 H 0.490003470 0.369347920 0.272361560 H3 H 0.635144100 0.361043960 1.006592210 H4 H 0.713543430 0.342623420 0.501827720 H5 H 0.706309810 0.349066080 0.852996870 H6 H 0.647494530 0.348478160 0.305682490 H7 H 0.412049100 0.380022660 0.276542990 H8 H 0.481301460 0.381652040 0.974269620 H9 H 0.336160870 0.389955820 0.240038990 H10 H 0.257761560 0.408376250 0.744803480 H11 H 0.264995150 0.401933630 0.393634350 H12 H 0.323810430 0.402521620 0.940948710 C21 C 0.046672870 0.120238840 0.448904930 C22 C 0.126555530 0.108481940 0.428143150 C23 C 0.046034920 0.115388500 0.248557290 C24 C 0.008333370 0.128142940 0.552678270 C25 C 0.123707360 0.104018540 0.228982940 C26 C 0.087734670 0.116949450 0.549712650 C27 C 0.161347370 0.095943550 0.116147280 C28 C 0.204034880 0.096773100 0.398644890 C29 C 0.200840150 0.092401800 0.200756540 C30 C 0.167130720 0.104733340 0.509856390 C31 C -0.031424170 0.126490810 0.261426480 C32 C -0.111306860 0.138247780 0.282188240 C33 C -0.030786240 0.131341220 0.461774100 C34 C 0.006915310 0.118586680 0.157653110 C35 C -0.108458690 0.142711190 0.481348450 C36 C -0.072485990 0.129780160 0.160618740 C37 C -0.146098680 0.150786210 0.594184130 C38 C -0.188786210 0.149956720 0.311686500 C39 C -0.185591480 0.154328030 0.509574840 C40 C -0.151882050 0.141996480 0.200474990 N3 N 0.084221070 0.107584800 0.146482360 N4 N -0.068972410 0.139144890 0.563849000 O3 O 0.088908610 0.121063070 0.723631390 O4 O -0.073659960 0.125666730 -0.013300030 H13 H 0.083014630 0.104066940 0.004172920 H14 H 0.010255490 0.131665930 0.705674380 H15 H 0.159095160 0.092524590 -0.036855100 H16 H 0.235198250 0.093930100 0.462957910 H17 H 0.229641030 0.086144910 0.112404670 H18 H 0.168100900 0.108350860 0.662950340 H19 H -0.067765920 0.142662710 0.706158490 H20 H 0.004993190 0.115063690 0.004657010 H21 H -0.143846510 0.154205210 0.747186460 H22 H -0.219949610 0.152799790 0.247373450 H23 H -0.214392410 0.160584960 0.597926670 H24 H -0.152852250 0.138378930 0.047381020 #END data_-172.765_quin_opt_92_3602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-y,1/2+x,1/4+z 3 -x,-y,1/2+z 4 1/2+y,1/2-x,3/4+z 5 1/2+x,1/2-y,3/4-z 6 +y,+x,-z 7 1/2-x,1/2+y,1/4-z 8 -y,-x,1/2-z _cell_length_a 4.9973 _cell_length_b 4.9973 _cell_length_c 116.3623 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.619222640 0.566211690 0.175022230 C2 C 0.510944160 0.713642800 0.155010690 C3 C 0.823212140 0.763577010 0.175362740 C4 C 0.576092010 0.402643950 0.184546830 C5 C 0.717369890 0.906251580 0.155900150 C6 C 0.450639740 0.531603280 0.164634850 C7 C 0.770752660 1.077751070 0.146563230 C8 C 0.415307720 0.866020720 0.135616380 C9 C 0.621021760 1.056801620 0.136590510 C10 C 0.362417150 0.697254420 0.144767650 C11 C 0.935406230 0.627989960 0.194784370 C12 C 1.043684860 0.480558730 0.214795910 C13 C 0.731416880 0.430624520 0.194443860 C14 C 0.978536870 0.791557740 0.185259770 C15 C 0.837259140 0.287949950 0.213906450 C16 C 1.103989140 0.662598410 0.205171760 C17 C 0.783876350 0.116450420 0.223243360 C18 C 1.139321450 0.328180650 0.234190210 C19 C 0.933607400 0.137399750 0.233216080 C20 C 1.192212020 0.496946940 0.225038940 N1 N 0.864919120 0.925163580 0.165871730 N2 N 0.689709900 0.269038010 0.203934880 O1 O 0.272543030 0.361272910 0.164184620 O2 O 1.282086150 0.832928500 0.205621980 H1 H 1.010799420 1.064428570 0.166318550 H2 H 0.418019640 0.254172550 0.183925110 H3 H 0.929441780 1.225617060 0.147262540 H4 H 0.299655860 0.851898480 0.127748120 H5 H 0.663870930 1.190064470 0.129450600 H6 H 0.205731420 0.547237630 0.144388300 H7 H 0.543829450 0.129773080 0.203488050 H8 H 1.136609230 0.940029140 0.185881500 H9 H 0.625187400 -0.031415650 0.222544060 H10 H 1.254973470 0.342302760 0.242058470 H11 H 0.890758420 0.004136820 0.240356000 H12 H 1.348897760 0.646963770 0.225418300 #END data_-172.710_quin_opt_15_1676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 29.4417 _cell_length_b 7.0619 _cell_length_c 15.6979 _cell_angle_alpha 90.0 _cell_angle_beta 63.1338 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285713890 1.320266700 0.792106470 C2 C 0.205754700 1.350241970 0.945413420 C3 C 0.289889720 1.520597070 0.789214800 C4 C 0.322459310 1.212043670 0.719312480 C5 C 0.212110390 1.549131020 0.938280360 C6 C 0.242643760 1.224163780 0.871836760 C7 C 0.176249570 1.666337100 1.009659740 C8 C 0.128401080 1.388677230 1.094037850 C9 C 0.135077250 1.586254420 1.086248300 C10 C 0.163537190 1.273181330 1.024055800 C11 C 0.367606430 1.498792870 0.640510790 C12 C 0.447565620 1.468817620 0.487203780 C13 C 0.363430600 1.298462520 0.643402400 C14 C 0.330861050 1.607015920 0.713304740 C15 C 0.441209920 1.269928560 0.494336840 C16 C 0.410676600 1.594895800 0.560780470 C17 C 0.477070710 1.152722460 0.422957490 C18 C 0.524919200 1.430382360 0.338579330 C19 C 0.518243020 1.232805170 0.346368880 C20 C 0.489783090 1.545878260 0.408561370 N1 N 0.253251360 1.627104480 0.861724510 N2 N 0.400069000 1.191955130 0.570892650 O1 O 0.238399670 1.050331260 0.875539440 O2 O 0.414920640 1.768728350 0.557077700 H1 H 0.257058100 1.769310200 0.858241440 H2 H 0.317817750 1.059226690 0.724275540 H3 H 0.181196300 1.819123800 1.004056530 H4 H 0.095949970 1.327937100 1.154451500 H5 H 0.107686550 1.677950220 1.140851570 H6 H 0.159870600 1.120155670 1.027194990 H7 H 0.396262220 1.049749360 0.574375820 H8 H 0.335502610 1.759832900 0.708341680 H9 H 0.472124010 0.999935810 0.428560610 H10 H 0.557370300 1.491122510 0.278165620 H11 H 0.545633760 1.141109410 0.291765500 H12 H 0.493449710 1.698903940 0.405422140 C21 C 0.342972720 0.654444210 0.437949270 C22 C 0.423365220 0.682071910 0.285257630 C23 C 0.340971560 0.855049380 0.443610630 C24 C 0.305000370 0.547234630 0.509149760 C25 C 0.419165490 0.881294060 0.295134970 C26 C 0.385054600 0.556991570 0.356992670 C27 C 0.456349920 0.997524840 0.225471530 C28 C 0.501240880 0.718251650 0.137359400 C29 C 0.496705950 0.916169090 0.147874230 C30 C 0.464800690 0.603707590 0.205651050 C31 C 0.262913710 0.835545830 0.591818260 C32 C 0.182521220 0.807918140 0.744509960 C33 C 0.264914880 0.634940670 0.586156960 C34 C 0.300886020 0.942755430 0.520617810 C35 C 0.186720940 0.608695990 0.734632620 C36 C 0.220831800 0.932998490 0.672774890 C37 C 0.149536550 0.492465180 0.804296030 C38 C 0.104645600 0.771738390 0.892408220 C39 C 0.109180530 0.573820940 0.881893390 C40 C 0.141085780 0.886282440 0.824116560 N3 N 0.378817970 0.960541060 0.372670360 N4 N 0.227068430 0.529449020 0.657097270 O3 O 0.387412510 0.382903280 0.350888190 O4 O 0.218473930 1.107086780 0.678879460 H13 H 0.376554160 1.102986950 0.378117340 H14 H 0.307984940 0.394162500 0.502077540 H15 H 0.453059320 1.150569210 0.233182740 H16 H 0.533074470 0.656508540 0.076183700 H17 H 0.525131330 1.007124810 0.094611740 H18 H 0.466806800 0.450460250 0.200397370 H19 H 0.229332280 0.387003080 0.651650190 H20 H 0.297901450 1.095827560 0.527690020 H21 H 0.152827120 0.339420850 0.796584920 H22 H 0.072812010 0.833481510 0.953583970 H23 H 0.080755120 0.482865270 0.935155970 H24 H 0.139079640 1.039529820 0.829370290 #END data_-172.610_quin_opt_61_6563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 32.3749 _cell_length_b 7.571 _cell_length_c 14.1111 _cell_angle_alpha 122.0796 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333228950 0.788011570 2.116638540 C2 C 0.410317470 0.784770680 2.103686310 C3 C 0.331257360 0.772225320 2.011939700 C4 C 0.296854970 0.796858970 2.171857290 C5 C 0.406226020 0.769217470 1.999691990 C6 C 0.373609330 0.795147210 2.168250700 C7 C 0.441853690 0.759575720 1.939729620 C8 C 0.485009140 0.780736260 2.086189530 C9 C 0.480593530 0.765314720 1.982875710 C10 C 0.450087410 0.790294150 2.145299650 C11 C 0.256435810 0.774552470 2.020637180 C12 C 0.179347280 0.777793490 2.033589440 C13 C 0.258407390 0.790338850 2.125336050 C14 C 0.292809760 0.765704990 1.965418400 C15 C 0.183438730 0.793346710 2.137583760 C16 C 0.216055410 0.767416750 1.969024990 C17 C 0.147811090 0.802988530 2.197546160 C18 C 0.104655620 0.781828130 2.051086270 C19 C 0.109071230 0.797249660 2.154400090 C20 C 0.139577350 0.772270230 1.991976150 N1 N 0.367501630 0.763590360 1.957633150 N2 N 0.222163090 0.798973740 2.179642560 O1 O 0.375918540 0.808818970 2.259116550 O2 O 0.213746200 0.753745340 1.878159220 H1 H 0.365338770 0.752027420 1.883185110 H2 H 0.299751870 0.808928300 2.251784790 H3 H 0.438648660 0.747630420 1.859839480 H4 H 0.515564120 0.785096460 2.118961210 H5 H 0.507835550 0.757720100 1.935926150 H6 H 0.452056650 0.802304750 2.225280120 H7 H 0.224325990 0.810536620 2.254090610 H8 H 0.289912870 0.753635660 1.885490890 H9 H 0.151016080 0.814933890 2.277436280 H10 H 0.074100620 0.777468060 2.018314610 H11 H 0.081829170 0.804844350 2.201349640 H12 H 0.137608080 0.760259560 1.911995640 C21 C 0.666760700 0.212224960 -1.616582660 C22 C 0.589672260 0.215337070 -1.603657130 C23 C 0.668733690 0.227967300 -1.511895050 C24 C 0.703133840 0.203249390 -1.671836480 C25 C 0.593765240 0.231039860 -1.499625370 C26 C 0.626379600 0.205068970 -1.668196920 C27 C 0.558138340 0.240621590 -1.439675480 C28 C 0.514980550 0.218939240 -1.586263830 C29 C 0.519397700 0.234559960 -1.482900080 C30 C 0.549901590 0.209557690 -1.645332070 C31 C 0.743554890 0.225278690 -1.520689370 C32 C 0.820643340 0.222166720 -1.533614850 C33 C 0.741581910 0.209536500 -1.625376940 C34 C 0.707181770 0.234254190 -1.465435550 C35 C 0.816550360 0.206463940 -1.637646610 C36 C 0.783936010 0.232434620 -1.469075110 C37 C 0.852177230 0.196882280 -1.697596510 C38 C 0.895335040 0.218564760 -1.551008100 C39 C 0.890917880 0.202944050 -1.654371850 C40 C 0.860414000 0.227946320 -1.491939860 N3 N 0.632490340 0.236881680 -1.457515260 N4 N 0.777825280 0.200622040 -1.679756730 O3 O 0.624069150 0.191395220 -1.759063100 O4 O 0.786246470 0.246108710 -1.378208840 H13 H 0.634653730 0.247685850 -1.383258870 H14 H 0.700235930 0.191297080 -1.751734240 H15 H 0.561344550 0.252685840 -1.359755560 H16 H 0.484424980 0.214373670 -1.619085050 H17 H 0.492156210 0.241991820 -1.435989550 H18 H 0.547931220 0.197494730 -1.725325620 H19 H 0.775661860 0.189817800 -1.754013160 H20 H 0.710079680 0.246206500 -1.385537790 H21 H 0.848971070 0.184818090 -1.777516370 H22 H 0.925890620 0.223130470 -1.518186840 H23 H 0.918159420 0.195512250 -1.701282350 H24 H 0.862384390 0.240009200 -1.411946330 #END data_-172.577_quin_opt_18_10780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.8801 _cell_length_b 31.0954 _cell_length_c 7.0637 _cell_angle_alpha 90.0 _cell_angle_beta 57.4096 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149183710 0.148517610 0.423180140 C2 C 0.058828000 0.226544210 0.462436000 C3 C 0.164774930 0.148445770 0.213461650 C4 C 0.185703930 0.110806440 0.502243030 C5 C 0.076774040 0.224315930 0.252329980 C6 C 0.094460430 0.188319300 0.559788380 C7 C 0.041828920 0.261365230 0.163211650 C8 C -0.027954710 0.302242440 0.490640610 C9 C -0.009729950 0.299673470 0.281613500 C10 C 0.006202440 0.265918390 0.578660380 C11 C 0.253182580 0.072795890 0.167662790 C12 C 0.343538170 -0.005230730 0.128406970 C13 C 0.237591240 0.072867710 0.377381320 C14 C 0.216662460 0.110507040 0.088599810 C15 C 0.325592130 -0.003002450 0.338512990 C16 C 0.307905950 0.032994180 0.031054470 C17 C 0.360537150 -0.040051720 0.427631400 C18 C 0.430320670 -0.080928960 0.100202480 C19 C 0.412095910 -0.078359990 0.309229590 C20 C 0.396163520 -0.044604910 0.012182710 N1 N 0.128226020 0.186005870 0.136101890 N2 N 0.274140260 0.035307590 0.454740990 O1 O 0.080233100 0.188986100 0.742302840 O2 O 0.322132970 0.032327360 -0.151459830 H1 H 0.140550140 0.185203770 -0.013662820 H2 H 0.172101880 0.112263740 0.663516250 H3 H 0.055687450 0.259590870 0.001752570 H4 H -0.068483670 0.332478920 0.581525660 H5 H -0.036258300 0.328025360 0.211284200 H6 H -0.006222000 0.266442580 0.739256990 H7 H 0.261816140 0.036109730 0.604505750 H8 H 0.230264510 0.109049740 -0.072673410 H9 H 0.346678610 -0.038277410 0.589090440 H10 H 0.470849520 -0.111165460 0.009317470 H11 H 0.438624250 -0.106711920 0.379558840 H12 H 0.408588060 -0.045129120 -0.148413980 C21 C 0.673817310 0.499705400 0.709643030 C22 C 0.579292700 0.422053970 0.792460090 C23 C 0.662191430 0.502708550 0.916780750 C24 C 0.725086800 0.535863710 0.572621890 C25 C 0.570220740 0.427194210 0.996721480 C26 C 0.632101620 0.458465180 0.636688280 C27 C 0.519306100 0.391829760 1.142547780 C28 C 0.487193550 0.346856560 0.882405860 C29 C 0.478579120 0.352318580 1.085096150 C30 C 0.537087360 0.381520200 0.738858650 C31 C 0.753653320 0.578100880 0.843874320 C32 C 0.848177820 0.655752340 0.761057330 C33 C 0.765279090 0.575097760 0.636736680 C34 C 0.702383930 0.541942600 0.980895430 C35 C 0.857249780 0.650612090 0.556795950 C36 C 0.795369110 0.619341130 0.916829040 C37 C 0.908164320 0.685976520 0.410969680 C38 C 0.940276760 0.730949750 0.671111680 C39 C 0.948891180 0.725487720 0.468421380 C40 C 0.890382950 0.696286100 0.814658880 N3 N 0.611127030 0.466676350 1.051964030 N4 N 0.816343590 0.611129980 0.501553370 O3 O 0.641490490 0.455254300 0.457340680 O4 O 0.785979920 0.622552020 1.096176830 H13 H 0.604129440 0.469559830 1.198325210 H14 H 0.732245180 0.532169210 0.415564410 H15 H 0.512409480 0.395841150 1.299420900 H16 H 0.454878900 0.315706730 0.839624930 H17 H 0.439557470 0.325285330 1.198733670 H18 H 0.545452290 0.378756510 0.580923960 H19 H 0.823341190 0.608246460 0.355192140 H20 H 0.695225550 0.545637100 1.137952910 H21 H 0.915060920 0.681965180 0.254096610 H22 H 0.972591290 0.762099590 0.713892680 H23 H 0.987912820 0.752521010 0.354783910 H24 H 0.882018110 0.699049820 0.972593550 #END data_-172.567_quin_opt_62_8016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 16.8814 _cell_length_b 24.7858 _cell_length_c 7.0624 _cell_angle_alpha 83.8836 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.026479860 0.416177840 -0.015897150 C2 C -0.068492830 0.338548070 -0.010243660 C3 C 0.024431170 0.420550180 -0.217813930 C4 C 0.073356170 0.451708070 0.075825780 C5 C -0.067888190 0.345032070 -0.211692620 C6 C -0.020776040 0.374185160 0.099244600 C7 C -0.114079080 0.310379010 -0.312778780 C8 C -0.160766640 0.263468830 -0.014196170 C9 C -0.159729050 0.270261130 -0.214478040 C10 C -0.115460090 0.297418240 0.085503850 C11 C 0.116377330 0.496023850 -0.230625880 C12 C 0.211350080 0.573653610 -0.236279400 C13 C 0.118426080 0.491651500 -0.028709130 C14 C 0.069501030 0.460493660 -0.322348850 C15 C 0.210745440 0.567169610 -0.034830430 C16 C 0.163633240 0.538016570 -0.345767670 C17 C 0.256936330 0.601822630 0.066255760 C18 C 0.303623930 0.648732800 -0.232326870 C19 C 0.302586350 0.641940500 -0.032045000 C20 C 0.258317380 0.614783400 -0.332026890 N1 N -0.022226100 0.385118290 -0.307872280 N2 N 0.165083360 0.527083430 0.061349190 O1 O -0.019736140 0.369789030 0.274730180 O2 O 0.162593450 0.542412640 -0.521253260 H1 H -0.022853800 0.389054770 -0.451573930 H2 H 0.073227560 0.446956490 0.230500380 H3 H -0.113538210 0.315422390 -0.467560640 H4 H -0.196818440 0.231851580 0.060905910 H5 H -0.195111410 0.243798640 -0.293857580 H6 H -0.114474360 0.293616830 0.239954120 H7 H 0.165710990 0.523146920 0.205050900 H8 H 0.069629640 0.465245240 -0.477023450 H9 H 0.256395510 0.596779280 0.221037560 H10 H 0.339675790 0.680350040 -0.307428980 H11 H 0.337968770 0.668403020 0.047334480 H12 H 0.257331660 0.618584840 -0.486477200 C21 C 0.862796010 1.013481170 0.747735210 C22 C 0.956416160 0.934833280 0.785288480 C23 C 0.859157170 1.011421220 0.949110200 C24 C 0.819234960 1.052512900 0.635360640 C25 C 0.950178660 0.934933060 0.985006830 C26 C 0.912524760 0.974545860 0.654912910 C27 C 0.992803600 0.896490290 1.106351280 C28 C 1.047112360 0.858465510 0.831129010 C29 C 1.040481330 0.858916030 1.029495510 C30 C 1.005318480 0.896149370 0.711571020 C31 C 0.768316550 1.087648280 0.920003760 C32 C 0.674696340 1.166296170 0.882450510 C33 C 0.771955330 1.089708230 0.718628790 C34 C 0.811877590 1.048616590 1.032378350 C35 C 0.680933830 1.166196380 0.682732160 C36 C 0.718587780 1.126583630 1.012826080 C37 C 0.638308910 1.204639120 0.561387690 C38 C 0.584000090 1.242663890 0.836609980 C39 C 0.590631120 1.242213360 0.638243470 C40 C 0.625793970 1.204980030 0.956167970 N3 N 0.902548770 0.972543230 1.059743650 N4 N 0.728563710 1.128586250 0.607995360 O3 O 0.916416240 0.975730740 0.480231980 O4 O 0.714696200 1.125398700 1.187507020 H13 H 0.899144390 0.971913240 1.202629740 H14 H 0.823693090 1.052667150 0.481878980 H15 H 0.987935960 0.896629360 1.259769030 H16 H 1.084694540 0.828776740 0.772948120 H17 H 1.073078010 0.829488950 1.124370360 H18 H 1.008674300 0.897260920 0.557793250 H19 H 0.731968170 1.129216220 0.465109230 H20 H 0.807419450 1.048462340 1.185860010 H21 H 0.643176480 1.204500080 0.407969980 H22 H 0.546417850 1.272352650 0.894790890 H23 H 0.558034370 1.271640470 0.543368670 H24 H 0.622438140 1.203868520 1.109945760 #END data_-172.532_quin_opt_2_6123__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0688 _cell_length_b 16.3829 _cell_length_c 16.172 _cell_angle_alpha 146.6167 _cell_angle_beta 79.4819 _cell_angle_gamma 121.8419 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538389510 0.757111230 0.147106680 C2 C 0.597764070 0.776679100 0.005481320 C3 C 0.339326610 0.760571620 0.153759090 C4 C 0.602691980 0.745920970 0.212431570 C5 C 0.397763670 0.779682970 0.016093620 C6 C 0.679330120 0.765169420 0.071244190 C7 C 0.323689040 0.790773960 -0.047794040 C8 C 0.645923130 0.795672770 -0.131719070 C9 C 0.446860830 0.798595100 -0.120509920 C10 C 0.719186500 0.784847450 -0.069060390 C11 C 0.274309700 0.741483360 0.291138910 C12 C 0.214935230 0.721915620 0.432764410 C13 C 0.473372690 0.738023100 0.284486630 C14 C 0.210007110 0.752673540 0.225814010 C15 C 0.414935630 0.718911740 0.422152110 C16 C 0.133368970 0.733425090 0.367001400 C17 C 0.489010380 0.707820840 0.486039780 C18 C 0.166776380 0.702922160 0.569964940 C19 C 0.365838670 0.699999830 0.558755790 C20 C 0.093513000 0.713747480 0.507306260 N1 N 0.276630740 0.771770560 0.088706640 N2 N 0.536068440 0.726824080 0.349539080 O1 O 0.852733900 0.762294710 0.064353420 O2 O -0.040034520 0.736300130 0.373892440 H1 H 0.134103050 0.773679070 0.094549220 H2 H 0.756187240 0.743666540 0.204823440 H3 H 0.169979050 0.793068230 -0.039525900 H4 H 0.740714740 0.801913730 -0.189015680 H5 H 0.388126720 0.807059030 -0.169374880 H6 H 0.871737690 0.782276140 -0.075029140 H7 H 0.678596160 0.724915520 0.343696370 H8 H 0.056511840 0.754927960 0.233422150 H9 H 0.642720330 0.705526620 0.477771760 H10 H 0.071984860 0.696681330 0.627261690 H11 H 0.424572760 0.691535960 0.607620880 H12 H -0.059038300 0.716318710 0.513275010 #END data_-172.525_quin_opt_15_17917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 72.1771 _cell_length_b 14.066 _cell_length_c 14.1652 _cell_angle_alpha 90.0 _cell_angle_beta 167.5038 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289913010 1.241512330 0.611611010 C2 C 0.365782130 1.244576830 1.144541390 C3 C 0.290731580 1.342389080 0.615891200 C4 C 0.252785540 1.192839090 0.351603790 C5 C 0.364540190 1.345057200 1.134261500 C6 C 0.328124500 1.186988980 0.880828590 C7 C 0.401026540 1.398358470 1.389787230 C8 C 0.439365980 1.252264820 1.661496930 C9 C 0.437797570 1.352136400 1.648909010 C10 C 0.403615400 1.199710900 1.411072510 C11 C 0.217105990 1.343080240 0.098899090 C12 C 0.141236910 1.340015740 -0.434031150 C13 C 0.216287460 1.242203490 0.094619030 C14 C 0.254233400 1.391753490 0.358906020 C15 C 0.142478840 1.239535370 -0.423751270 C16 C 0.178894450 1.397603600 -0.170318780 C17 C 0.105992550 1.186234090 -0.679276710 C18 C 0.067653140 1.332327750 -0.950986280 C19 C 0.069221560 1.232456170 -0.938398360 C20 C 0.103403730 1.384881670 -0.700561860 N1 N 0.327735760 1.390219340 0.874972470 N2 N 0.179283220 1.194373250 -0.164462540 O1 O 0.327992870 1.099362730 0.881199800 O2 O 0.179026200 1.485229850 -0.170689450 H1 H 0.327437950 1.461955010 0.872184230 H2 H 0.253540060 1.115670200 0.357987840 H3 H 0.400012540 1.475557140 1.381467050 H4 H 0.468410340 1.217024160 1.866127150 H5 H 0.465703620 1.393936040 1.844384910 H6 H 0.403428140 1.122583580 1.410921950 H7 H 0.179581050 1.122637560 -0.161674130 H8 H 0.253478880 1.468922380 0.352521980 H9 H 0.107006530 1.109035450 -0.670956700 H10 H 0.038608830 1.367568420 -1.155616370 H11 H 0.041315490 1.190656560 -1.133874430 H12 H 0.103590930 1.462009010 -0.700411610 C21 C 0.344823520 0.741512330 0.995425120 C22 C 0.268954400 0.744576830 0.462494750 C23 C 0.344004950 0.842389080 0.991144930 C24 C 0.381950990 0.692839090 1.255432350 C25 C 0.270196340 0.845057200 0.472774630 C26 C 0.306612030 0.686988980 0.726207540 C27 C 0.233709990 0.898358470 0.217248900 C28 C 0.195370550 0.752264820 -0.054460790 C29 C 0.196938960 0.852136400 -0.041872880 C30 C 0.231121130 0.699710900 0.195963620 C31 C 0.417630540 0.843080240 1.508137040 C32 C 0.493499620 0.840015740 2.041067290 C33 C 0.418449070 0.742203490 1.512417110 C34 C 0.380503130 0.891753490 1.248130120 C35 C 0.492257690 0.739535370 2.030787400 C36 C 0.455842080 0.897603600 1.777354910 C37 C 0.528743980 0.686234090 2.286312840 C38 C 0.567083390 0.832327750 2.558022410 C39 C 0.565514970 0.732456170 2.545434490 C40 C 0.531332800 0.884881670 2.307598000 N3 N 0.307000770 0.890219340 0.732063660 N4 N 0.455453310 0.694373250 1.771498680 O3 O 0.306743650 0.599362730 0.725836340 O4 O 0.455710330 0.985229850 1.777725590 H13 H 0.307298580 0.961955010 0.734851900 H14 H 0.381196470 0.615670200 1.249048300 H15 H 0.234723990 0.975557140 0.225569080 H16 H 0.166326190 0.717024160 -0.259091020 H17 H 0.169032910 0.893936040 -0.237348770 H18 H 0.231308390 0.622583580 0.196114180 H19 H 0.455155480 0.622637560 1.768710260 H20 H 0.381257650 0.968922380 1.254514160 H21 H 0.527730000 0.609035450 2.277992830 H22 H 0.596127700 0.867568420 2.762652500 H23 H 0.593421040 0.690656560 2.740910560 H24 H 0.531145600 0.962009010 2.307447740 #END data_-172.525_quin_opt_15_15197 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 64.7507 _cell_length_b 7.0545 _cell_length_c 53.6753 _cell_angle_alpha 90.0 _cell_angle_beta 6.8578 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313661840 2.708374080 0.188601550 C2 C 0.548706100 2.741108150 -0.124651660 C3 C 0.294831590 2.908451260 0.210920300 C4 C 0.208694540 2.598931990 0.329777700 C5 C 0.523505150 2.939671200 -0.093818310 C6 C 0.443915150 2.613818090 0.016553290 C7 C 0.625553060 3.058058740 -0.231247120 C8 C 0.775757590 2.782203870 -0.427407370 C9 C 0.749657600 2.979445180 -0.395355450 C10 C 0.675803790 2.665552020 -0.292779610 C11 C 0.066098110 2.883956390 0.515622370 C12 C -0.168946120 2.851222350 0.828875560 C13 C 0.084928400 2.683879240 0.493303600 C14 C 0.171065290 2.993398500 0.374446370 C15 C -0.143745160 2.652659300 0.798042200 C16 C -0.064155320 2.978512400 0.687670770 C17 C -0.245792950 2.534271740 0.935470860 C18 C -0.395997440 2.810126640 1.131631080 C19 C -0.369897460 2.612885330 1.099579170 C20 C -0.296043640 2.926778490 0.997003330 N1 N 0.399552000 3.016176590 0.070108560 N2 N -0.019792140 2.576153930 0.634115490 O1 O 0.462083070 2.440226380 -0.005250060 O2 O -0.082323050 3.152104140 0.709473930 H1 H 0.383633570 3.158165390 0.089288370 H2 H 0.227364450 2.446359630 0.307028520 H3 H 0.606004290 3.210592820 -0.207308520 H4 H 0.873501190 2.722620930 -0.556685500 H5 H 0.827521470 3.072040950 -0.500255940 H6 H 0.691587430 2.512735390 -0.311698280 H7 H -0.003873610 2.434165080 0.614935540 H8 H 0.152395380 3.145970860 0.397195550 H9 H -0.226244270 2.381737710 0.911532390 H10 H -0.493741010 2.869709610 1.260909200 H11 H -0.447761410 2.520289600 1.204479780 H12 H -0.311827400 3.079595130 1.015922150 C21 C -0.448271990 2.401795010 1.119056270 C22 C -0.685829710 2.431888580 1.434974880 C23 C -0.440145070 2.602559380 1.108189690 C24 C -0.337081600 2.293316440 0.971233300 C25 C -0.671229670 2.631202780 1.415484690 C26 C -0.573855360 2.305510630 1.286095680 C27 C -0.779973140 2.748687600 1.560066110 C28 C -0.915819830 2.470465720 1.740851700 C29 C -0.900246630 2.668463890 1.720063720 C30 C -0.809270210 2.354692640 1.599177780 C31 C -0.209363050 2.580667060 0.801319090 C32 C 0.028194640 2.550573510 0.485400510 C33 C -0.217490010 2.379902710 0.812185700 C34 C -0.320553320 2.689145660 0.949141920 C35 C 0.013594590 2.351259310 0.504890700 C36 C -0.083779560 2.676951470 0.634279530 C37 C 0.122337940 2.233774470 0.360309430 C38 C 0.258184600 2.511996360 0.179523870 C39 C 0.242611390 2.313998190 0.200311850 C40 C 0.151634970 2.627769440 0.321197790 N3 N -0.550994970 2.709315130 1.255548100 N4 N -0.106639980 2.273146990 0.664827140 O3 O -0.582742790 2.131302800 1.297969100 O4 O -0.074892320 2.851159300 0.622406310 H13 H -0.542666400 2.851844740 1.244489610 H14 H -0.347603030 2.140167440 0.985263460 H15 H -0.768567250 2.901800760 1.544840580 H16 H -1.010671460 2.409618510 1.867026330 H17 H -0.983341460 2.760379950 1.830552470 H18 H -0.816883500 2.201337710 1.609354380 H19 H -0.114968650 2.130617340 0.675885770 H20 H -0.310031890 2.842294660 0.935111750 H21 H 0.110932140 2.080661350 0.375534840 H22 H 0.353036190 2.572843590 0.053349270 H23 H 0.325706320 2.222082180 0.089822970 H24 H 0.159248390 2.781124410 0.311021040 #END data_-172.525_quin_opt_14_9266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8238 _cell_length_b 4.3622 _cell_length_c 24.8659 _cell_angle_alpha 90.0 _cell_angle_beta 53.6849 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.770943610 0.565586360 0.573739510 C2 C 0.713541350 0.904550530 0.521868320 C3 C 0.670745060 0.511808600 0.627438210 C4 C 0.845588220 0.426627300 0.573698160 C5 C 0.615236150 0.841700620 0.576846560 C6 C 0.797399480 0.768233300 0.517452490 C7 C 0.536456230 0.975188820 0.579791490 C8 C 0.653170990 1.230690780 0.474033660 C9 C 0.555707410 1.166709960 0.528924750 C10 C 0.730701220 1.100053330 0.470996190 C11 C 0.722766560 0.180894720 0.679647130 C12 C 0.780168820 -0.158069360 0.731518360 C13 C 0.822965110 0.234672570 0.625948470 C14 C 0.648121950 0.319853570 0.679688500 C15 C 0.878474020 -0.095219450 0.676540120 C16 C 0.696310680 -0.021752430 0.735934160 C17 C 0.957253940 -0.228707440 0.673595170 C18 C 0.840539170 -0.484209310 0.779353040 C19 C 0.938002750 -0.420228490 0.724461950 C20 C 0.763008940 -0.353571850 0.782390510 N1 N 0.597041180 0.650658680 0.627144140 N2 N 0.896668990 0.095822280 0.626242550 O1 O 0.884016150 0.817558450 0.470390460 O2 O 0.609694020 -0.071077180 0.782996260 H1 H 0.526321870 0.608636300 0.665800330 H2 H 0.921260080 0.473946560 0.531663380 H3 H 0.460972130 0.926631870 0.622074070 H4 H 0.667130680 1.381233300 0.434548520 H5 H 0.494418320 1.268245590 0.531708820 H6 H 0.806984380 1.143159880 0.429612760 H7 H 0.967388300 0.137844780 0.587586310 H8 H 0.572450090 0.272534310 0.721723280 H9 H 1.032738030 -0.180150610 0.631312640 H10 H 0.826579480 -0.634751730 0.818838210 H11 H 0.999291850 -0.521764230 0.721677930 H12 H 0.686725790 -0.396678620 0.823773960 #END data_-172.525_quin_opt_14_773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8238 _cell_length_b 4.3622 _cell_length_c 27.5585 _cell_angle_alpha 90.0 _cell_angle_beta 133.3608 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917939170 1.319106590 0.820352900 C2 C 0.756794550 1.658071430 0.768481790 C3 C 0.925138080 1.265328750 0.874051630 C4 C 0.992501030 1.180147240 0.820311490 C5 C 0.768445890 1.595221420 0.823460060 C6 C 0.831821000 1.521753910 0.764065910 C7 C 0.695555890 1.728709910 0.826405050 C8 C 0.600754910 1.984212340 0.720647220 C9 C 0.613073570 1.920231410 0.775538330 C10 C 0.672210160 1.853574600 0.717609690 C11 C 1.081577410 0.934414220 0.926260480 C12 C 1.242722100 0.595449470 0.978131620 C13 C 1.074378580 0.988192150 0.872561780 C14 C 1.007015580 1.073373360 0.926301900 C15 C 1.231070760 0.658299480 0.923153350 C16 C 1.167695620 0.731766690 0.982547480 C17 C 1.303960740 0.524811210 0.920208340 C18 C 1.398761790 0.269308870 1.025966220 C19 C 1.386443130 0.333289790 0.971075100 C20 C 1.327306540 0.399946600 1.029003740 N1 N 0.850846110 1.404179120 0.873757620 N2 N 1.148670580 0.849341570 0.872855810 O1 O 0.824313530 1.571079130 0.717003850 O2 O 1.175203200 0.682441870 1.029609600 H1 H 0.857439220 1.362156690 0.912413830 H2 H 0.984103290 1.227466580 0.778276690 H3 H 0.704637010 1.680152890 0.868687660 H4 H 0.535744320 2.134755140 0.681162110 H5 H 0.557352650 2.021767250 0.778322450 H6 H 0.665726400 1.896681220 0.676226240 H7 H 1.142077360 0.891364130 0.834199550 H8 H 1.015413320 1.026054030 0.968336700 H9 H 1.294879720 0.573368110 0.877925790 H10 H 1.463772450 0.118766160 1.065451360 H11 H 1.442164150 0.231753830 0.968291040 H12 H 1.333790330 0.356839780 1.070387210 #END data_-172.464_quin_opt_15_12901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 44.0653 _cell_length_b 32.1997 _cell_length_c 7.0589 _cell_angle_alpha 93.1025 _cell_angle_beta 162.7006 _cell_angle_gamma 90.4019 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370349530 1.248298310 -0.050269950 C2 C 0.367398550 1.170593830 -0.119546640 C3 C 0.379275950 1.251972190 -0.196072990 C4 C 0.367548750 1.284170110 0.051132290 C5 C 0.376426140 1.176402760 -0.262698840 C6 C 0.363888050 1.206657990 -0.004478520 C7 C 0.379617090 1.141357640 -0.370524620 C8 C 0.364876820 1.095378630 -0.194032910 C9 C 0.373876740 1.101505250 -0.335948290 C10 C 0.361751320 1.129726340 -0.087713200 C11 C 0.382340500 1.327443980 -0.134931290 C12 C 0.385291550 1.405148480 -0.065654180 C13 C 0.373414160 1.323770120 0.010872170 C14 C 0.385141250 1.291572210 -0.236333750 C15 C 0.376263970 1.399339550 0.077498030 C16 C 0.388801950 1.369084330 -0.180722940 C17 C 0.373073050 1.434384650 0.185324020 C18 C 0.387813400 1.480363670 0.008832740 C19 C 0.378813470 1.474237060 0.150748110 C20 C 0.390938890 1.446015970 -0.097486980 N1 N 0.382045850 1.216219890 -0.295904120 N2 N 0.370644220 1.359522450 0.110703070 O1 O 0.356099460 1.202864210 0.121611600 O2 O 0.396590710 1.372878130 -0.306812000 H1 H 0.388243450 1.219586600 -0.400060180 H2 H 0.360683610 1.279960530 0.161632500 H3 H 0.386556490 1.145882810 -0.480450130 H4 H 0.360468260 1.063967370 -0.168463130 H5 H 0.376379100 1.074723970 -0.420098640 H6 H 0.354885900 1.126450030 0.023245280 H7 H 0.364446590 1.356155700 0.214858950 H8 H 0.392006390 1.295781790 -0.346833950 H9 H 0.366133680 1.429859530 0.295249710 H10 H 0.392222020 1.511774960 -0.016736620 H11 H 0.376311140 1.501018380 0.234898650 H12 H 0.397804270 1.449292300 -0.208445690 C21 C 0.126158360 0.676975840 0.483573080 C22 C 0.123195430 0.599050820 0.427981010 C23 C 0.117967910 0.673016290 0.633684430 C24 C 0.131476090 0.716532920 0.440567770 C25 C 0.115064610 0.597249140 0.578872340 C26 C 0.129196930 0.639466370 0.371753410 C27 C 0.109440960 0.558175200 0.629561020 C28 C 0.120014500 0.523275910 0.381532270 C29 C 0.111932750 0.521836170 0.531705400 C30 C 0.125522690 0.561591730 0.331214420 C31 C 0.120664640 0.748442320 0.693778630 C32 C 0.123627500 0.826367350 0.749370320 C33 C 0.128855020 0.752401870 0.543666890 C34 C 0.115346940 0.708885260 0.736784220 C35 C 0.131758310 0.828169030 0.598478980 C36 C 0.117626100 0.785951810 0.805598570 C37 C 0.137381930 0.867242940 0.547790040 C38 C 0.126808320 0.902142230 0.795818390 C39 C 0.134890070 0.903581980 0.645645260 C40 C 0.121300130 0.863826420 0.846136240 N3 N 0.112686140 0.633637030 0.675319890 N4 N 0.134136820 0.791781170 0.502031700 O3 O 0.136300330 0.642304850 0.240954160 O4 O 0.110522530 0.783113330 0.936396770 H13 H 0.107070520 0.631601680 0.783770490 H14 H 0.137671370 0.718159880 0.324522020 H15 H 0.103195270 0.556853010 0.745532270 H16 H 0.121867870 0.494541930 0.306066240 H17 H 0.107576330 0.491899560 0.572178170 H18 H 0.131789880 0.564154850 0.216213440 H19 H 0.139752470 0.793816470 0.393581220 H20 H 0.109151660 0.707258300 0.852829950 H21 H 0.143627590 0.868565160 0.431818680 H22 H 0.124954880 0.930876220 0.871284020 H23 H 0.139246460 0.933518620 0.605172370 H24 H 0.115032970 0.861263320 0.961137490 #END data_-172.443_quin_opt_14_8697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 29.3321 _cell_length_b 8.2223 _cell_length_c 33.5526 _cell_angle_alpha 90.0 _cell_angle_beta 10.4077 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.560093700 0.940012040 0.520309740 C2 C 0.787186830 1.126608060 0.371755900 C3 C 0.355450050 0.936374540 0.723531680 C4 C 0.545905260 0.851501710 0.497148540 C5 C 0.576959320 1.117777110 0.578415000 C6 C 0.789602070 1.037117070 0.331616970 C7 C 0.579730040 1.204591260 0.612245980 C8 C 0.997850850 1.307549890 0.237192700 C9 C 0.787853970 1.297912500 0.443291270 C10 C 0.995771810 1.222416120 0.203402680 C11 C 0.127697520 0.755457020 0.875037890 C12 C -0.099395600 0.568860870 1.023591740 C13 C 0.332341170 0.759094390 0.671815950 C14 C 0.141885810 0.843967320 0.898199210 C15 C 0.110831910 0.577691830 0.816932630 C16 C -0.101811000 0.658351960 1.063730770 C17 C 0.108061340 0.490877700 0.783101540 C18 C -0.310059470 0.387918950 1.158154820 C19 C -0.100062600 0.397556340 0.952056260 C20 C -0.307980440 0.473052720 1.191944850 N1 N 0.370943260 1.024514870 0.745262910 N2 N 0.316847820 0.670954050 0.650084840 O1 O 0.969159740 1.041732710 0.153898880 O2 O -0.281368520 0.653736110 1.241448760 H1 H 0.222938110 1.020312400 0.891424960 H2 H 0.706674410 0.857618520 0.338888170 H3 H 0.418027800 1.197656210 0.771144210 H4 H 1.159620560 1.381152750 0.106327600 H5 H 0.787888300 1.364341050 0.471240690 H6 H 1.153612050 1.226341260 0.047113180 H7 H 0.464853110 0.675156650 0.503922670 H8 H -0.018883340 0.837850520 1.056459580 H9 H 0.269763430 0.497812600 0.624203430 H10 H -0.471829180 0.314315970 1.289019930 H11 H -0.100097070 0.331127650 0.924106950 H12 H -0.465820820 0.469127560 1.348234460 #END data_-172.443_quin_opt_14_3410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 28.332 _cell_length_b 8.2223 _cell_length_c 25.8172 _cell_angle_alpha 90.0 _cell_angle_beta 165.9324 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883243020 -0.244543240 0.385978370 C2 C 0.796178960 -0.431139090 0.220375010 C3 C 0.684286200 -0.240905750 0.188443250 C4 C 1.018453190 -0.156033000 0.558538190 C5 C 0.600225080 -0.422308140 0.027989530 C6 C 0.949488950 -0.341648180 0.411408690 C7 C 0.456588990 -0.509122210 -0.152248270 C8 C 0.702439630 -0.612080740 0.050534830 C9 C 0.508035980 -0.602443360 -0.139970510 C10 C 0.843836830 -0.526947050 0.227801100 C11 C 0.761519020 -0.059988400 0.341922410 C12 C 0.848583060 0.126607570 0.507525740 C13 C 0.960475820 -0.063625770 0.539457500 C14 C 0.626308860 -0.148498620 0.169362630 C15 C 1.044536940 0.117776620 0.699911220 C16 C 0.695273090 0.037116560 0.316492130 C17 C 1.188173030 0.204590670 0.880148970 C18 C 0.942322360 0.307549320 0.677365840 C19 C 1.136726010 0.297911940 0.867871180 C20 C 0.800925150 0.222415630 0.500099570 N1 N 0.550881650 -0.329046000 0.017814260 N2 N 1.093880370 0.024514490 0.710086530 O1 O 1.121688310 -0.346263810 0.581768470 O2 O 0.523073680 0.041732410 0.146132240 H1 H 0.410248890 -0.324843530 -0.120975400 H2 H 1.169187220 -0.162149800 0.706763440 H3 H 0.306102800 -0.502187170 -0.299930450 H4 H 0.740590870 -0.685683530 0.057781460 H5 H 0.396135310 -0.668871850 -0.279854930 H6 H 0.995474150 -0.530872190 0.377887690 H7 H 1.234513150 0.020311890 0.848876180 H8 H 0.475574830 -0.142381820 0.021137380 H9 H 1.338659190 0.197655770 1.027831160 H10 H 0.904171090 0.381152230 0.670119180 H11 H 1.248626660 0.364340560 1.007755610 H12 H 0.649287840 0.226340780 0.350013030 #END data_-172.430_quin_opt_15_5666__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.9533 _cell_length_b 4.0133 _cell_length_c 25.3583 _cell_angle_alpha 90.0 _cell_angle_beta 106.2691 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214801070 -0.140901740 0.644242030 C2 C 0.134636890 0.080116300 0.633388500 C3 C 0.213378900 0.000936730 0.592538760 C4 C 0.254259800 -0.314042260 0.673692920 C5 C 0.135421710 0.215292210 0.582132870 C6 C 0.174739280 -0.107144060 0.667455560 C7 C 0.096586940 0.393224750 0.550400220 C8 C 0.056816060 0.301363440 0.620461320 C9 C 0.057956370 0.434706260 0.569555200 C10 C 0.094886910 0.126425770 0.651717070 C11 C 0.291080490 -0.207897680 0.601215210 C12 C 0.371244670 -0.428915940 0.612068720 C13 C 0.292502660 -0.349736350 0.652918460 C14 C 0.251621790 -0.034757110 0.571764320 C15 C 0.370459850 -0.564091840 0.663324350 C16 C 0.331142310 -0.241655310 0.578001680 C17 C 0.409294590 -0.742024430 0.695056990 C18 C 0.449065470 -0.650163320 0.624995870 C19 C 0.447925160 -0.783506150 0.675901990 C20 C 0.410994620 -0.475225660 0.593740130 N1 N 0.174077370 0.172379120 0.563528370 N2 N 0.331804220 -0.521178700 0.681928850 O1 O 0.175356750 -0.228649160 0.712298020 O2 O 0.330524810 -0.120150680 0.533159180 H1 H 0.173887620 0.271600870 0.526896860 H2 H 0.253901860 -0.418703510 0.713072680 H3 H 0.097253700 0.496904200 0.511027900 H4 H 0.026303300 0.335823260 0.634940300 H5 H 0.028231210 0.572362980 0.544761040 H6 H 0.095498310 0.019335410 0.691197430 H7 H 0.331993940 -0.620400290 0.718560380 H8 H 0.251979730 0.069904140 0.532384560 H9 H 0.408627860 -0.845704040 0.734429300 H10 H 0.479578230 -0.684623360 0.610516870 H11 H 0.477650360 -0.921163020 0.700696140 H12 H 0.410383260 -0.368135260 0.554259770 #END data_-172.416_quin_opt_60_16021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.0613 _cell_length_b 32.5157 _cell_length_c 13.1954 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.060079240 0.576779310 0.623882080 C2 C -0.075390940 0.653641490 0.623073120 C3 C -0.260994100 0.575910740 0.623921710 C4 C 0.041318230 0.539998820 0.624203490 C5 C -0.275262950 0.650655910 0.623181190 C6 C 0.043821630 0.616431090 0.623452880 C7 C -0.385799150 0.686742880 0.622822850 C8 C -0.099634950 0.728165100 0.622215810 C9 C -0.298254470 0.724849840 0.622339060 C10 C 0.009326420 0.692789830 0.622595600 C11 C -0.253440380 0.501348680 0.624589430 C12 C -0.238128710 0.424486480 0.625398450 C13 C -0.052525540 0.502217230 0.624549860 C14 C -0.354837880 0.538129140 0.624267980 C15 C -0.038256700 0.427472070 0.625290380 C16 C -0.357341280 0.461696860 0.625018580 C17 C 0.072279530 0.391385120 0.625648760 C18 C -0.213884680 0.349962880 0.626255860 C19 C -0.015265170 0.353278140 0.626132610 C20 C -0.322846060 0.385338160 0.625876070 N1 N -0.360695620 0.612552810 0.623638210 N2 N 0.047175940 0.465575130 0.624833330 O1 O 0.218274540 0.617780160 0.623402650 O2 O -0.531794210 0.460347800 0.625068990 H1 H -0.503477580 0.611176820 0.623496770 H2 H 0.194848450 0.542047260 0.624179480 H3 H -0.539352680 0.684387690 0.622907480 H4 H -0.033010820 0.758234140 0.621846570 H5 H -0.384854970 0.752454400 0.622036890 H6 H 0.162884990 0.693914170 0.622539690 H7 H 0.189957950 0.466951160 0.624974740 H8 H -0.508368100 0.536080700 0.624291990 H9 H 0.225833020 0.393740260 0.625564150 H10 H -0.280508840 0.319893830 0.626625170 H11 H 0.071335280 0.325673540 0.626434810 H12 H -0.476404660 0.384213790 0.625931950 C21 C 1.060079240 0.423220690 0.376117920 C22 C 1.075390940 0.346358510 0.376926880 C23 C 1.260994100 0.424089260 0.376078290 C24 C 0.958681770 0.460001180 0.375796510 C25 C 1.275262950 0.349344100 0.376818810 C26 C 0.956178380 0.383568900 0.376547120 C27 C 1.385799150 0.313257120 0.377177150 C28 C 1.099634960 0.271834900 0.377784190 C29 C 1.298254470 0.275150160 0.377660940 C30 C 0.990673590 0.307210170 0.377404400 C31 C 1.253440380 0.498651320 0.375410570 C32 C 1.238128700 0.575513520 0.374601550 C33 C 1.052525540 0.497782770 0.375450140 C34 C 1.354837880 0.461870860 0.375732030 C35 C 1.038256690 0.572527930 0.374709620 C36 C 1.357341280 0.538303140 0.374981420 C37 C 0.927720460 0.608614880 0.374351240 C38 C 1.213884680 0.650037120 0.373744140 C39 C 1.015265160 0.646721860 0.373867390 C40 C 1.322846050 0.614661840 0.374123930 N3 N 1.360695620 0.387447190 0.376361790 N4 N 0.952824050 0.534424870 0.375166670 O3 O 0.781725460 0.382219840 0.376597350 O4 O 1.531794210 0.539652200 0.374931020 H13 H 1.503477580 0.388823180 0.376503230 H14 H 0.805151550 0.457952740 0.375820520 H15 H 1.539352690 0.315612310 0.377092520 H16 H 1.033010830 0.241765860 0.378153430 H17 H 1.384854970 0.247545600 0.377963110 H18 H 0.837115010 0.306085830 0.377460310 H19 H 0.810042050 0.533048840 0.375025260 H20 H 1.508368100 0.463919300 0.375708010 H21 H 0.774166980 0.606259730 0.374435850 H22 H 1.280508830 0.680106170 0.373374830 H23 H 0.928664710 0.674326460 0.373565190 H24 H 1.476404650 0.615786210 0.374068060 #END data_-172.363_quin_opt_18_6435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.0596 _cell_length_b 30.6309 _cell_length_c 7.3342 _cell_angle_alpha 90.0 _cell_angle_beta 112.6302 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.000898680 0.788008390 0.616773280 C2 C 0.026816500 0.710763660 0.735004410 C3 C -0.195915070 0.790546600 0.629992270 C4 C 0.076967940 0.824199780 0.553482690 C5 C -0.168402680 0.715418080 0.744836600 C6 C 0.121644750 0.747232700 0.669664920 C7 C -0.255461430 0.680006600 0.807816140 C8 C 0.044654320 0.635956950 0.850455910 C9 C -0.149545100 0.640931260 0.859673130 C10 C 0.130556790 0.670661210 0.788621830 C11 C -0.229764590 0.865556060 0.516045680 C12 C -0.257479860 0.942800800 0.397814410 C13 C -0.034748290 0.863017860 0.502826550 C14 C -0.307631220 0.829364700 0.579336300 C15 C -0.062260680 0.938146380 0.387982220 C16 C -0.352308030 0.906331790 0.463154070 C17 C 0.024798080 0.973557830 0.325002660 C18 C -0.275317760 1.017607480 0.282362740 C19 C -0.081118340 1.012633170 0.273145520 C20 C -0.361220220 0.982903220 0.344196820 N1 N -0.272248610 0.754475570 0.692881400 N2 N 0.041585240 0.899088920 0.439937450 O1 O 0.291313750 0.744431230 0.659111090 O2 O -0.521977190 0.909133230 0.473707590 H1 H -0.411101910 0.757066960 0.701447330 H2 H 0.226738770 0.820863500 0.545452800 H3 H -0.405475260 0.683644160 0.815274350 H4 H 0.125842190 0.605142500 0.891529960 H5 H -0.218096610 0.613864170 0.908049510 H6 H 0.279880380 0.668260500 0.779258640 H7 H 0.180438640 0.896497500 0.431371640 H8 H -0.457402050 0.832700980 0.587366190 H9 H 0.174811810 0.969920310 0.317544330 H10 H -0.356505710 1.048421930 0.241288550 H11 H -0.012566920 1.039700300 0.224769030 H12 H -0.510543820 0.985303970 0.353560040 C21 C 0.372986700 0.970803300 -0.153385470 C22 C 0.301800720 1.048288530 -0.267009200 C23 C 0.178141630 0.969407730 -0.139339160 C24 C 0.498534020 0.933961100 -0.105079190 C25 C 0.109559580 1.044766510 -0.249787110 C26 C 0.445043720 1.011066270 -0.219087990 C27 C -0.024409840 1.080879540 -0.296563920 C28 C 0.223574000 1.123382080 -0.376717170 C29 C 0.032802910 1.119532350 -0.359061040 C30 C 0.355514150 1.087986610 -0.330848330 C31 C 0.239995600 0.894206730 -0.028871090 C32 C 0.311181620 0.816721490 0.084752790 C33 C 0.434840710 0.895602300 -0.042917260 C34 C 0.114448240 0.931048900 -0.077177390 C35 C 0.503422760 0.820243510 0.067530700 C36 C 0.167938540 0.853943730 0.036831400 C37 C 0.637392220 0.784130510 0.114307530 C38 C 0.389408430 0.741627970 0.194460930 C39 C 0.580179520 0.745477690 0.176804800 C40 C 0.257468290 0.777023440 0.148592090 N3 N 0.054376660 1.006119560 -0.187478710 N4 N 0.558605650 0.858890430 0.005222270 O3 O 0.613782590 1.012876790 -0.232188900 O4 O -0.000800200 0.852133230 0.049932640 H13 H -0.083685550 1.004338980 -0.176694250 H14 H 0.646429480 0.936426950 -0.117838580 H15 H -0.172055050 1.078111830 -0.283239440 H16 H 0.266340720 1.153877090 -0.425853490 H17 H -0.071691240 1.147147800 -0.394765380 H18 H 0.504078890 1.089514960 -0.342308880 H19 H 0.696667850 0.860671050 -0.005562310 H20 H -0.033447220 0.928583040 -0.064418000 H21 H 0.785037440 0.786898180 0.100983180 H22 H 0.346641750 0.711132960 0.243597390 H23 H 0.684673670 0.717862210 0.212509260 H24 H 0.108903500 0.775495060 0.160052620 #END data_-172.337_quin_opt_15_12821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 7.0563 _cell_length_b 32.0077 _cell_length_c 20.6522 _cell_angle_alpha 90.0 _cell_angle_beta 141.1852 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019061000 0.180776130 0.873525880 C2 C 0.046321870 0.102786980 0.875452700 C3 C 0.233665500 0.182623260 0.879664540 C4 C -0.094635680 0.217643860 0.869669610 C5 C 0.259614200 0.106779380 0.881566340 C6 C -0.086350420 0.140006010 0.871100010 C7 C 0.382878460 0.070659690 0.885642980 C8 C 0.082632770 0.027215490 0.877533110 C9 C 0.294566100 0.031536760 0.883614220 C10 C -0.038783870 0.062620060 0.873547430 C11 C 0.214760280 0.258313110 0.877898790 C12 C 0.187499590 0.336302280 0.875972040 C13 C 0.000155950 0.256466010 0.871760200 C14 C 0.328456920 0.221445410 0.881755020 C15 C -0.025792750 0.332309890 0.869858400 C16 C 0.320171650 0.299083260 0.880324620 C17 C -0.149056960 0.368429550 0.865781790 C18 C 0.151188900 0.411873760 0.873891740 C19 C -0.060744430 0.407552490 0.867810620 C20 C 0.272605540 0.376469190 0.877877410 N1 N 0.345611370 0.145888120 0.883503590 N2 N -0.111789970 0.293201170 0.867921110 O1 O -0.272626760 0.137797950 0.865771430 O2 O 0.506448380 0.301291330 0.885653380 H1 H 0.497620870 0.147970600 0.887670950 H2 H -0.258384330 0.214826120 0.865026240 H3 H 0.546735690 0.073789330 0.890339660 H4 H 0.015598510 -0.003643370 0.876019820 H5 H 0.390980710 0.003916870 0.886766460 H6 H -0.202786100 0.060740530 0.868843280 H7 H -0.263799590 0.291118650 0.863753720 H8 H 0.492205560 0.224263150 0.886398400 H9 H -0.312914070 0.365299950 0.861085150 H10 H 0.218223330 0.442732630 0.875405090 H11 H -0.157158920 0.435172420 0.864658420 H12 H 0.436607720 0.378348750 0.882581530 #END data_-172.336_quin_opt_20_293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.0564 _cell_length_b 31.9647 _cell_length_c 12.9377 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 88.4501 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.202408320 0.963971540 0.107459510 C2 C -0.240380780 1.042009230 0.107430250 C3 C -0.402866000 0.961446100 0.107475760 C4 C -0.090261190 0.927397510 0.107413620 C5 C -0.439172080 1.037339400 0.107494440 C6 C -0.110309530 1.005143540 0.107440750 C7 C -0.560244210 1.073133560 0.107494790 C8 C -0.286586720 1.117595910 0.107326750 C9 C -0.484029500 1.112601030 0.107403090 C10 C -0.167297800 1.082512560 0.107355530 C11 C -0.373322370 0.885684230 0.107384240 C12 C -0.335349930 0.807646520 0.107413570 C13 C -0.172864700 0.888209660 0.107368060 C14 C -0.485469520 0.922258230 0.107430100 C15 C -0.136558630 0.812316360 0.107349380 C16 C -0.465421180 0.844512210 0.107402970 C17 C -0.015486480 0.776522220 0.107349070 C18 C -0.289143990 0.732059860 0.107517180 C19 C -0.091701200 0.737054740 0.107440830 C20 C -0.408432900 0.767143210 0.107488400 N1 N -0.513278030 0.997893160 0.107559030 N2 N -0.062452700 0.851762560 0.107284760 O1 O 0.063570920 1.007941330 0.107416670 O2 O -0.639301640 0.841714410 0.107427220 H1 H -0.655511280 0.995327170 0.107389730 H2 H 0.062511160 0.930735450 0.107421950 H3 H -0.712949330 1.069483390 0.107545100 H4 H -0.228900260 1.148718390 0.107266960 H5 H -0.578687370 1.139964930 0.107374600 H6 H -0.014224510 1.084911070 0.107321760 H7 H 0.079780590 0.854328600 0.107454020 H8 H -0.638241870 0.918920290 0.107421770 H9 H 0.137218610 0.780172350 0.107298790 H10 H -0.346830450 0.700937360 0.107577040 H11 H 0.002956630 0.709690800 0.107469360 H12 H -0.561506210 0.764744660 0.107522130 C21 C 0.095543210 -0.039010630 0.859561640 C22 C 0.078095050 -0.117052910 0.855234200 C23 C -0.104967730 -0.036594790 0.851244800 C24 C 0.197778040 -0.002383470 0.865598270 C25 C -0.121308780 -0.112491890 0.847015360 C26 C 0.198131490 -0.080124000 0.861975170 C27 C -0.232652040 -0.148344520 0.840678240 C28 C 0.051786740 -0.192649670 0.850723080 C29 C -0.146355980 -0.187762860 0.842560090 C30 C 0.161542180 -0.157508490 0.856931320 C31 C -0.095344510 0.039166740 0.855259150 C32 C -0.077896370 0.117209030 0.859586520 C33 C 0.105166410 0.036750910 0.863575920 C34 C -0.197579380 0.002539600 0.849222560 C35 C 0.121507460 0.112648010 0.867805360 C36 C -0.197932830 0.080280130 0.852845650 C37 C 0.232850760 0.148500610 0.874142450 C38 C -0.051588030 0.192805780 0.864097530 C39 C 0.146554690 0.187918970 0.872260520 C40 C -0.161343480 0.157664590 0.857889290 N3 N -0.205500690 -0.073093820 0.845248040 N4 N 0.205699340 0.073249960 0.869572710 O3 O 0.372215560 -0.082826670 0.869177760 O4 O -0.372016890 0.082982810 0.845642890 H13 H -0.347999500 -0.070606960 0.839554610 H14 H 0.350963560 -0.005637450 0.871865910 H15 H -0.385844020 -0.144777940 0.834366010 H16 H 0.117431990 -0.223734640 0.852093540 H17 H -0.233574010 -0.215172790 0.837656240 H18 H 0.314776110 -0.159823360 0.863286850 H19 H 0.348198190 0.070763070 0.875266180 H20 H -0.350764900 0.005793580 0.842954920 H21 H 0.386042700 0.144934070 0.880454640 H22 H -0.117233290 0.223890770 0.862727000 H23 H 0.233772670 0.215328940 0.877164350 H24 H -0.314577430 0.159979490 0.851533800 #END data_-172.326_quin_opt_15_11639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 11.6513 _cell_length_b 7.9826 _cell_length_c 31.4998 _cell_angle_alpha 90.0 _cell_angle_beta 91.2024 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196548660 0.975542160 0.978415650 C2 C 0.181244030 1.038885760 0.900726270 C3 C 0.301599780 1.065479990 0.980037300 C4 C 0.154780460 0.902893750 1.015248270 C5 C 0.286418870 1.126734540 0.904481630 C6 C 0.130346480 0.957811700 0.937923210 C7 C 0.333137780 1.203057080 0.868388050 C8 C 0.171264690 1.104642500 0.825441490 C9 C 0.275892890 1.191668000 0.829524710 C10 C 0.125167700 1.029512560 0.860818660 C11 C 0.320186910 1.007487210 1.055438500 C12 C 0.335491590 0.944143510 1.133127890 C13 C 0.215135840 0.917549280 1.053816860 C14 C 0.361955120 1.080135660 1.018605920 C15 C 0.230316760 0.856294730 1.129372520 C16 C 0.386389090 1.025217710 1.095930970 C17 C 0.183597840 0.779972150 1.165466080 C18 C 0.345470980 0.878386640 1.208412650 C19 C 0.240842780 0.791361140 1.204329420 C20 C 0.391567980 0.953516580 1.173035480 N1 N 0.342546130 1.137211100 0.943335420 N2 N 0.174189490 0.845818220 1.090518770 O1 O 0.038945700 0.880169450 0.935914190 O2 O 0.477789980 1.102859730 1.097939970 H1 H 0.417331250 1.200816260 0.945269880 H2 H 0.074097260 0.835154990 1.012606720 H3 H 0.413958500 1.270501240 0.871335260 H4 H 0.127381610 1.096745460 0.794783710 H5 H 0.312681570 1.251012570 0.801924990 H6 H 0.044726200 0.961140400 0.859115150 H7 H 0.099404330 0.782213110 1.088584270 H8 H 0.442638320 1.147874420 1.021247460 H9 H 0.102777170 0.712527940 1.162518910 H10 H 0.389354120 0.886283580 1.239070440 H11 H 0.204054160 0.732016520 1.231929180 H12 H 0.472009470 1.021888780 1.174739020 C21 C 0.303451340 0.475542160 0.521584350 C22 C 0.318755970 0.538885760 0.599273730 C23 C 0.198400220 0.565479990 0.519962700 C24 C 0.345219540 0.402893750 0.484751730 C25 C 0.213581130 0.626734540 0.595518370 C26 C 0.369653520 0.457811700 0.562076790 C27 C 0.166862220 0.703057080 0.631611950 C28 C 0.328735310 0.604642500 0.674558510 C29 C 0.224107110 0.691668000 0.670475290 C30 C 0.374832300 0.529512560 0.639181340 C31 C 0.179813090 0.507487210 0.444561500 C32 C 0.164508410 0.444143510 0.366872110 C33 C 0.284864160 0.417549280 0.446183140 C34 C 0.138044880 0.580135660 0.481394080 C35 C 0.269683240 0.356294730 0.370627480 C36 C 0.113610910 0.525217710 0.404069030 C37 C 0.316402160 0.279972150 0.334533920 C38 C 0.154529020 0.378386640 0.291587350 C39 C 0.259157220 0.291361140 0.295670580 C40 C 0.108432020 0.453516580 0.326964520 N3 N 0.157453870 0.637211100 0.556664580 N4 N 0.325810510 0.345818220 0.409481230 O3 O 0.461054300 0.380169450 0.564085810 O4 O 0.022210020 0.602859730 0.402060030 H13 H 0.082668750 0.700816260 0.554730120 H14 H 0.425902740 0.335154990 0.487393280 H15 H 0.086041500 0.770501240 0.628664740 H16 H 0.372618390 0.596745460 0.705216290 H17 H 0.187318430 0.751012570 0.698075010 H18 H 0.455273800 0.461140400 0.640884850 H19 H 0.400595670 0.282213110 0.411415730 H20 H 0.057361680 0.647874420 0.478752540 H21 H 0.397222830 0.212527940 0.337481090 H22 H 0.110645880 0.386283580 0.260929560 H23 H 0.295945840 0.232016520 0.268070820 H24 H 0.027990530 0.521888780 0.325260980 #END data_-172.325_quin_opt_18_7887 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 30.7133 _cell_length_b 7.3208 _cell_length_c 7.0595 _cell_angle_alpha 112.7463 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122851840 0.636229850 -0.248813560 C2 C 0.200100590 0.520556500 -0.275682970 C3 C 0.120341760 0.622774520 -0.053912600 C4 C 0.086659120 0.698583640 -0.326944360 C5 C 0.195461710 0.510247160 -0.080684050 C6 C 0.163612570 0.584754260 -0.370870800 C7 C 0.230888010 0.448340490 0.006707120 C8 C 0.274932460 0.407850320 -0.292574050 C9 C 0.269970320 0.398102240 -0.098618930 C10 C 0.240205920 0.468527570 -0.378852690 C11 C 0.045361080 0.734669070 -0.020678320 C12 C -0.031887690 0.850342310 0.006191060 C13 C 0.047871130 0.748124300 -0.215579310 C14 C 0.081553780 0.672315390 0.057452550 C15 C -0.027248820 0.860651660 -0.188807870 C16 C 0.004600320 0.786144760 0.101379000 C17 C -0.062675100 0.922558230 -0.276199110 C18 C -0.106719570 0.963048290 0.023082030 C19 C -0.101757420 0.972796360 -0.170873090 C20 C -0.071993030 0.902371040 0.109360670 N1 N 0.156404030 0.560683570 0.022619500 N2 N 0.011808840 0.810215350 -0.292111340 O1 O 0.166392180 0.595568510 -0.540416080 O2 O 0.001820690 0.775330200 0.270924130 H1 H 0.153880230 0.552580920 0.161696660 H2 H 0.089968330 0.706763270 -0.476648560 H3 H 0.227262130 0.440510090 0.156549360 H4 H 0.305749500 0.368006210 -0.373318910 H5 H 0.297056640 0.350649300 -0.029764010 H6 H 0.242590700 0.478163560 -0.528046200 H7 H 0.014332690 0.818318000 -0.431188540 H8 H 0.078244560 0.664135750 0.207156760 H9 H -0.059049260 0.930388630 -0.426041310 H10 H -0.137536630 1.002892290 0.103826860 H11 H -0.128843790 1.020249310 -0.239727960 H12 H -0.074377830 0.892735150 0.258554260 C21 C 0.439968290 0.098986900 0.624292730 C22 C 0.362489720 -0.012016030 0.553785670 C23 C 0.441413970 0.113071500 0.429484770 C24 C 0.476770220 0.146198000 0.749581030 C25 C 0.366073750 0.005000420 0.361484720 C26 C 0.399682210 0.034579810 0.696666520 C27 C 0.329991170 -0.040532490 0.227847290 C28 C 0.287385280 -0.118903890 0.476344860 C29 C 0.291299840 -0.101509120 0.285490720 C30 C 0.322758320 -0.074360680 0.607911150 C31 C 0.516579060 0.221437720 0.490881160 C32 C 0.594057650 0.332440550 0.561388150 C33 C 0.515133400 0.207353020 0.685689050 C34 C 0.479777150 0.174226740 0.365592880 C35 C 0.590473620 0.315424100 0.753689110 C36 C 0.556865160 0.285844920 0.418507390 C37 C 0.626556180 0.360956910 0.887326520 C38 C 0.669162090 0.439328210 0.638828880 C39 C 0.665247530 0.421933430 0.829683010 C40 C 0.633789050 0.394784990 0.507262580 N3 N 0.404751700 0.065885700 0.305915260 N4 N 0.551795690 0.254538930 0.809258580 O3 O 0.397825680 0.021501280 0.865394510 O4 O 0.558721710 0.298923140 0.249779250 H13 H 0.406520840 0.077330170 0.168172520 H14 H 0.474271660 0.133379020 0.897425060 H15 H 0.332806770 -0.027371650 0.080153970 H16 H 0.256863700 -0.166884590 0.519431500 H17 H 0.263700690 -0.136156090 0.181298850 H18 H 0.321186200 -0.085757850 0.756486620 H19 H 0.550026510 0.243094450 0.947001370 H20 H 0.482275710 0.187045720 0.217748860 H21 H 0.623740620 0.347796070 1.035019790 H22 H 0.699683690 0.487308790 0.595742170 H23 H 0.692846730 0.456580400 0.933874840 H24 H 0.635361190 0.406182270 0.358687130 #END data_-172.294_quin_opt_18_1993 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.0633 _cell_length_b 25.5867 _cell_length_c 8.1383 _cell_angle_alpha 90.0 _cell_angle_beta 89.5328 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.972776100 0.776297400 0.457291320 C2 C 0.948858660 0.855851280 0.634932780 C3 C 0.772074430 0.774505590 0.453322130 C4 C 1.078238030 0.738661990 0.373135370 C5 C 0.749435940 0.851857180 0.626137820 C6 C 1.072172900 0.817832650 0.550030690 C7 C 0.634918840 0.888747320 0.708540290 C8 C 0.916277090 0.932965330 0.806979680 C9 C 0.718142940 0.928631700 0.797450030 C10 C 1.029140150 0.896796820 0.726245930 C11 C 0.787982040 0.697335450 0.280769710 C12 C 0.811899450 0.617781540 0.103128310 C13 C 0.988683680 0.699127230 0.284738960 C14 C 0.682520080 0.734970850 0.364925540 C15 C 1.011322170 0.621775640 0.111923260 C16 C 0.688585210 0.655800190 0.188030230 C17 C 1.125839300 0.584885520 0.029520900 C18 C 0.844481020 0.540667480 -0.068918430 C19 C 1.042615170 0.545001100 -0.059388780 C20 C 0.731617970 0.576835980 0.011815320 N1 N 0.668322520 0.811994120 0.537222820 N2 N 1.092435560 0.661638680 0.200838150 O1 O 1.246374150 0.820007580 0.554840580 O2 O 0.514383940 0.653625200 0.183220560 H1 H 0.525779330 0.809988140 0.532412960 H2 H 1.231449880 0.741459370 0.379398990 H3 H 0.481717350 0.885614830 0.701642530 H4 H 0.979493260 0.964422330 0.877127660 H5 H 0.628498810 0.956850070 0.860426060 H6 H 1.182484430 0.898649560 0.730317400 H7 H 1.234978800 0.663644720 0.205648070 H8 H 0.529308220 0.732173470 0.358661930 H9 H 1.279040740 0.588017950 0.036418610 H10 H 0.781264840 0.509210440 -0.139066360 H11 H 1.132259260 0.516782680 -0.122364870 H12 H 0.578273660 0.574983220 0.007743740 C21 C 0.257799050 0.694934460 0.775327110 C22 C 0.237852490 0.615350890 0.597758170 C23 C 0.057010650 0.696646630 0.779109260 C24 C 0.361379130 0.732621500 0.859535490 C25 C 0.038234940 0.619266410 0.606364650 C26 C 0.359267750 0.653428360 0.682728690 C27 C -0.074439200 0.582321240 0.523900520 C28 C 0.209117170 0.538204340 0.425772900 C29 C 0.010771700 0.542459980 0.435114860 C30 C 0.320174440 0.574427040 0.506567650 C31 C 0.069061770 0.773842690 0.951584610 C32 C 0.089008320 0.853426300 1.129153500 C33 C 0.269850160 0.772130550 0.947802400 C34 C -0.034518340 0.736155670 0.867376350 C35 C 0.288625870 0.849510780 1.120547020 C36 C -0.032406960 0.815348810 1.044183150 C37 C 0.401300040 0.886455940 1.203011040 C38 C 0.117743650 0.930572870 1.301138600 C39 C 0.316089120 0.926317220 1.291796640 C40 C 0.006686380 0.894350170 1.220343850 N3 N -0.044865300 0.659107190 0.695157540 N4 N 0.371726070 0.809670010 1.031754240 O3 O 0.533574840 0.651322400 0.678081860 O4 O -0.206714050 0.817454830 1.048829750 H13 H -0.187513760 0.661056840 0.699833690 H14 H 0.514729380 0.729884550 0.853416350 H15 H -0.227793520 0.585393370 0.530653410 H16 H 0.273900840 0.506764610 0.355720550 H17 H -0.077463800 0.514198700 0.372089780 H18 H 0.473608310 0.572635020 0.502639660 H19 H 0.514374590 0.807720310 1.027078040 H20 H -0.187868580 0.738892620 0.873495480 H21 H 0.554654310 0.883383850 1.196258200 H22 H 0.052959960 0.962012630 1.371190900 H23 H 0.404324570 0.954578560 1.354821780 H24 H -0.146747520 0.896142200 1.224271950 #END data_-172.290_quin_opt_33_5580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 17.7686 _cell_length_b 6.8835 _cell_length_c 16.5172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 45.9004 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184163410 0.189366410 0.247211760 C2 C 0.219013470 0.432962040 0.170208290 C3 C 0.102531710 0.293210420 0.191664940 C4 C 0.205525130 0.022823000 0.310428170 C5 C 0.136641650 0.529866390 0.116978210 C6 C 0.247304750 0.255778650 0.238855900 C7 C 0.111248450 0.699031930 0.051832600 C8 C 0.249056550 0.673968980 0.092876260 C9 C 0.167006700 0.769224800 0.040314980 C10 C 0.274174150 0.507880090 0.156920200 C11 C 0.065855090 0.060521310 0.264260970 C12 C 0.031004970 -0.183074210 0.341264480 C13 C 0.147486730 -0.043322590 0.319807830 C14 C 0.044493370 0.227064580 0.201044560 C15 C 0.113376780 -0.279978560 0.394494560 C16 C 0.002713750 -0.005891080 0.272616830 C17 C 0.138769990 -0.449143970 0.459640170 C18 C 0.000961830 -0.424080910 0.418596550 C19 C 0.083011680 -0.519336720 0.471157830 C20 C -0.024155770 -0.257992010 0.354552610 N1 N 0.081756500 0.458509280 0.129072400 N2 N 0.168261940 -0.208621590 0.382400370 O1 O 0.318509000 0.167413770 0.286519620 O2 O -0.068490620 0.082474160 0.224953190 H1 H 0.023458790 0.529602490 0.090232470 H2 H 0.268629670 -0.052243020 0.351574450 H3 H 0.047932060 0.773293290 0.010996700 H4 H 0.292053830 0.730683210 0.083105030 H5 H 0.146774690 0.899651280 -0.010105200 H6 H 0.336824830 0.429878850 0.198929170 H7 H 0.226559710 -0.279714780 0.421240270 H8 H -0.018611170 0.302130590 0.159898280 H9 H 0.202086320 -0.523405350 0.500476110 H10 H -0.042035510 -0.480795020 0.428367820 H11 H 0.103243620 -0.649763230 0.521578040 H12 H -0.086806460 -0.179990910 0.312543640 C21 C 0.315786710 0.310736870 0.747135440 C22 C 0.280963250 0.067036180 0.670164350 C23 C 0.397421960 0.206866920 0.691589120 C24 C 0.294479640 0.477122710 0.810383760 C25 C 0.363275650 -0.029692770 0.616890870 C26 C 0.252650110 0.244307310 0.738791080 C27 C 0.388675530 -0.198896750 0.551755520 C28 C 0.251046240 -0.174392930 0.592932910 C29 C 0.333020530 -0.269421760 0.540317040 C30 C 0.225883600 -0.008143620 0.656940200 C31 C 0.434231840 0.439150380 0.764263590 C32 C 0.469055270 0.682851240 0.841234660 C33 C 0.352596560 0.543020500 0.819809890 C34 C 0.455538960 0.272764520 0.701015310 C35 C 0.386742870 0.779580190 0.894508140 C36 C 0.497368480 0.505579930 0.772607990 C37 C 0.361342940 0.948784180 0.959643460 C38 C 0.498972200 0.924280540 0.918466040 C39 C 0.416997910 1.019309370 0.971081910 C40 C 0.524134840 0.758031220 0.854458750 N3 N 0.418093040 0.041883490 0.628930470 N4 N 0.331925530 0.708003920 0.882468570 O3 O 0.181455820 0.332652990 0.786463480 O4 O 0.568562670 0.417234610 0.724935510 H13 H 0.476631970 -0.029988800 0.590255690 H14 H 0.231344760 0.552296270 0.851510830 H15 H 0.451944950 -0.273019150 0.510885360 H16 H 0.208114170 -0.231317560 0.583212860 H17 H 0.353295850 -0.399999540 0.489931090 H18 H 0.163258280 0.069787810 0.698968280 H19 H 0.273386580 0.779876040 0.921143340 H20 H 0.518673840 0.197590970 0.659888240 H21 H 0.298073540 1.022906740 1.000513620 H22 H 0.541904250 0.981205340 0.928186070 H23 H 0.396722610 1.149887310 1.021467870 H24 H 0.586760210 0.680099790 0.812430710 #END data_-172.290_quin_opt_33_3785__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 28.4251 _cell_length_b 3.9377 _cell_length_c 12.889 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.1049 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538804570 0.397074310 0.428652520 C2 C 0.460007170 0.113139230 0.427370030 C3 C 0.541959570 0.327210420 0.536430680 C4 C 0.575462080 0.566977050 0.378842910 C5 C 0.465316190 0.051457470 0.534860240 C6 C 0.496894380 0.291238840 0.368078030 C7 C 0.429483310 -0.119388630 0.589643480 C8 C 0.383728030 -0.165790890 0.431147670 C9 C 0.389359260 -0.225788580 0.538009820 C10 C 0.418841650 0.001989820 0.377126480 C11 C 0.618504920 0.599648760 0.541562290 C12 C 0.697302320 0.883584080 0.542844810 C13 C 0.615349930 0.669512890 0.433784160 C14 C 0.581847450 0.429746000 0.591371920 C15 C 0.691993310 0.945265850 0.435354600 C16 C 0.660415150 0.705484210 0.602136800 C17 C 0.727826160 1.116111970 0.380571350 C18 C 0.773581440 1.162514470 0.539067190 C19 C 0.767950200 1.222512150 0.432205040 C20 C 0.738467810 0.994733750 0.593088380 N1 N 0.505417790 0.158533220 0.585356120 N2 N 0.651891740 0.838190070 0.384858730 O1 O 0.493545640 0.349718590 0.274419620 O2 O 0.663763860 0.647004960 0.695795250 H1 H 0.508475200 0.111109530 0.662006510 H2 H 0.571624280 0.615410340 0.296317020 H3 H 0.433624980 -0.166550720 0.672231620 H4 H 0.352092570 -0.250604170 0.391723110 H5 H 0.361977820 -0.357303490 0.581006770 H6 H 0.415961350 0.053657750 0.294690830 H7 H 0.648834300 0.885613540 0.308208310 H8 H 0.585685250 0.381312710 0.673897810 H9 H 0.723684520 1.163274280 0.297983240 H10 H 0.805216890 1.247327980 0.578491770 H11 H 0.795331680 1.354027280 0.389208120 H12 H 0.741348150 0.943065800 0.675524030 C21 C 0.959737760 -0.126881330 0.963766520 C22 C 1.038479580 -0.408713650 0.970495330 C23 C 0.961479660 -0.092556160 1.073293130 C24 C 0.920816110 -0.006738870 0.909278950 C25 C 1.038054070 -0.366583910 1.079493310 C26 C 0.998897090 -0.289571530 0.906300900 C27 C 1.076377280 -0.482883230 1.138981210 C28 C 1.114933360 -0.680738060 0.982149520 C29 C 1.114157020 -0.637547740 1.090470550 C30 C 1.077363910 -0.566740590 0.923502060 C31 C 0.885165460 0.181619660 1.070756550 C32 C 0.806423640 0.463452240 1.064027750 C33 C 0.883423560 0.147294740 0.961229950 C34 C 0.924087070 0.061477200 1.125244140 C35 C 0.806849150 0.421322500 0.955029760 C36 C 0.846006090 0.344309860 1.128222190 C37 C 0.768525970 0.537621820 0.895541840 C38 C 0.729969890 0.735476910 1.052373530 C39 C 0.730746230 0.692286590 0.944052510 C40 C 0.767539340 0.621479440 1.111021000 N3 N 1.000245210 -0.212339700 1.126855460 N4 N 0.844657980 0.267078280 0.907667640 O3 O 0.997990540 -0.321604000 0.811188210 O4 O 0.846912680 0.376342840 1.223334870 H13 H 1.000671310 -0.185671580 1.204725750 H14 H 0.920904290 -0.038026300 0.825552300 H15 H 1.075987740 -0.450286440 1.222721120 H16 H 1.144778820 -0.802362710 0.945207930 H17 H 1.143493130 -0.726278220 1.137093810 H18 H 1.076498880 -0.594739980 0.839783680 H19 H 0.844231910 0.240409910 0.829797320 H20 H 0.923998900 0.092764630 1.208970790 H21 H 0.768915470 0.505025280 0.811801960 H22 H 0.700124430 0.857101810 1.089315140 H23 H 0.701410090 0.781017310 0.897429270 H24 H 0.768404340 0.649478820 1.194739400 #END data_-172.289_quin_opt_33_5817 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 7.9503 _cell_length_b 16.1944 _cell_length_c 12.837 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909628190 0.729971530 0.082265610 C2 C 0.758959340 0.778183370 -0.077637670 C3 C 0.943223230 0.813732520 0.107173680 C4 C 0.966734360 0.667464050 0.148003610 C5 C 0.796671540 0.860354270 -0.048421130 C6 C 0.814176730 0.707971000 -0.013071870 C7 C 0.742331220 0.926317830 -0.111626550 C8 C 0.614259360 0.828871390 -0.231556930 C9 C 0.652446500 0.910337470 -0.201797140 C10 C 0.667472710 0.763953940 -0.169682630 C11 C 1.090372990 0.770028420 0.263192740 C12 C 1.241041980 0.721816580 0.423096020 C13 C 1.056778080 0.686267430 0.238284670 C14 C 1.033266830 0.832535900 0.197454820 C15 C 1.203329780 0.639645680 0.393879480 C16 C 1.185824460 0.792028960 0.358530300 C17 C 1.257670080 0.573682120 0.457084820 C18 C 1.385742070 0.671128560 0.577015200 C19 C 1.347554930 0.589662480 0.547255410 C20 C 1.332528720 0.736046010 0.515140900 N1 N 0.886176020 0.875452300 0.041512630 N2 N 1.113825300 0.624547650 0.303945790 O1 O 0.783807900 0.635565760 -0.035945560 O2 O 1.216193540 0.864434190 0.381403900 H1 H 0.911309260 0.934572120 0.060903260 H2 H 0.938334100 0.604209720 0.126046510 H3 H 0.771427800 0.989412920 -0.089051850 H4 H 0.543740650 0.817290430 -0.302432180 H5 H 0.611163330 0.961655010 -0.249895780 H6 H 0.640849360 0.700186880 -0.189677400 H7 H 1.088691920 0.565427830 0.284555090 H8 H 1.061667090 0.895790230 0.219411920 H9 H 1.228573640 0.510587020 0.434510200 H10 H 1.456260910 0.682709510 0.647890450 H11 H 1.388838230 0.538344930 0.595354120 H12 H 1.359152070 0.799813070 0.535135740 C21 C 0.590371890 0.229971520 0.582265490 C22 C 0.741040740 0.278183350 0.422362180 C23 C 0.556776900 0.313732520 0.607173540 C24 C 0.533265710 0.167464050 0.648003500 C25 C 0.703328580 0.360354250 0.451578700 C26 C 0.685823320 0.207970980 0.486928000 C27 C 0.757668920 0.426317810 0.388373260 C28 C 0.885740700 0.328871360 0.268442890 C29 C 0.847553620 0.410337440 0.298202660 C30 C 0.832527330 0.263953910 0.330317210 C31 C 0.409627150 0.270028420 0.763192620 C32 C 0.258958180 0.221816600 0.923095920 C33 C 0.443222010 0.186267430 0.738284560 C34 C 0.466733330 0.332535900 0.697454680 C35 C 0.296670330 0.139645690 0.893879400 C36 C 0.314175720 0.292028960 0.858530190 C37 C 0.242330000 0.073682140 0.957084760 C38 C 0.114258100 0.171128580 1.077015130 C39 C 0.152445180 0.089662510 1.047255360 C40 C 0.167471470 0.236046030 1.015140810 N3 N 0.613824130 0.375452290 0.541512470 N4 N 0.386174780 0.124547660 0.803945710 O3 O 0.716192110 0.135565750 0.464054330 O4 O 0.283806680 0.364434200 0.881403770 H13 H 0.588690920 0.434572110 0.560903080 H14 H 0.561665930 0.104209720 0.626046420 H15 H 0.728572380 0.489412900 0.410947940 H16 H 0.956259390 0.317290400 0.197567630 H17 H 0.888836790 0.461654970 0.250104010 H18 H 0.859150640 0.200186850 0.310322460 H19 H 0.411308120 0.065427840 0.784555020 H20 H 0.438333110 0.395790230 0.719411760 H21 H 0.271426420 0.010587040 0.934510160 H22 H 0.043739280 0.182709540 1.147890380 H23 H 0.111161870 0.038344960 1.095354090 H24 H 0.140848150 0.299813090 1.035135640 #END data_-172.273_quin_opt_20_22959 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 14.1991 _cell_length_b 32.1985 _cell_length_c 7.0826 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 63.8232 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127704280 0.720973080 0.115326400 C2 C 0.139878850 0.641100640 0.104137450 C3 C 0.131401600 0.720712890 -0.084903340 C4 C 0.120031340 0.759746960 0.214405530 C5 C 0.143276770 0.643035920 -0.095162370 C6 C 0.131858060 0.680413940 0.220947620 C7 C 0.150969660 0.604937010 -0.203386520 C8 C 0.151785410 0.563616970 0.083920310 C9 C 0.155120760 0.565899630 -0.114148280 C10 C 0.144262240 0.600963010 0.190614810 C11 C 0.119608570 0.798173510 -0.081329790 C12 C 0.107434060 0.878045950 -0.070140860 C13 C 0.115911310 0.798433700 0.118899930 C14 C 0.127281470 0.759399660 -0.180408960 C15 C 0.104036140 0.876110670 0.129158960 C16 C 0.115454740 0.838732680 -0.186951050 C17 C 0.096343300 0.914209540 0.237383140 C18 C 0.095527610 0.955529590 -0.049923700 C19 C 0.092192260 0.953246930 0.148144890 C20 C 0.103050780 0.918183550 -0.156618200 N1 N 0.139058720 0.682086100 -0.182297730 N2 N 0.108254160 0.837060520 0.216294290 O1 O 0.128729820 0.680024020 0.394836540 O2 O 0.118583160 0.839122570 -0.360839970 H1 H 0.141385530 0.682719710 -0.324644010 H2 H 0.117441650 0.758504800 0.367486790 H3 H 0.153571630 0.606487460 -0.356503660 H4 H 0.155120260 0.532797450 0.151890470 H5 H 0.161015120 0.536749160 -0.198974510 H6 H 0.141486150 0.600687480 0.343672820 H7 H 0.105927320 0.836426870 0.358640620 H8 H 0.129871150 0.760641820 -0.333490210 H9 H 0.093741360 0.912659130 0.390500230 H10 H 0.092192830 0.986349110 -0.117893880 H11 H 0.086297920 0.982397440 0.232971060 H12 H 0.105826830 0.918459110 -0.309676250 C21 C 0.115514250 0.296695140 -0.887591830 C22 C 0.103169210 0.376625020 -0.893410020 C23 C 0.120151070 0.297665130 -0.687595510 C24 C 0.119264670 0.257579480 -0.978332540 C25 C 0.108179930 0.375379520 -0.693874750 C26 C 0.106650520 0.336887130 -1.001750200 C27 C 0.104701250 0.413868490 -0.593854340 C28 C 0.091333140 0.454223740 -0.889701030 C29 C 0.096382540 0.452622240 -0.691321770 C30 C 0.094759220 0.416483130 -0.988352850 C31 C 0.132167930 0.220216090 -0.674684060 C32 C 0.144513030 0.140286180 -0.668865850 C33 C 0.127531180 0.219246070 -0.874680360 C34 C 0.128417480 0.259331730 -0.583943310 C35 C 0.139502310 0.141531680 -0.868401120 C36 C 0.141031620 0.180024080 -0.560525650 C37 C 0.142981030 0.103042730 -0.968421570 C38 C 0.156349210 0.062687460 -0.672574860 C39 C 0.151299810 0.064288960 -0.870954120 C40 C 0.152923130 0.100428070 -0.573923040 N3 N 0.116423490 0.336614790 -0.598506090 N4 N 0.131258730 0.180296390 -0.963769740 O3 O 0.102516350 0.336664110 -1.175567640 O4 O 0.145165970 0.180247060 -0.386708210 H13 H 0.119660490 0.336547990 -0.456154730 H14 H 0.115514420 0.258271960 -1.131541640 H15 H 0.108561920 0.412847630 -0.440542760 H16 H 0.084836530 0.484823850 -0.964170020 H17 H 0.093738010 0.482088280 -0.612774740 H18 H 0.091117860 0.416223470 -1.141333770 H19 H 0.128021680 0.180363230 -1.106121160 H20 H 0.132167730 0.258639240 -0.430734210 H21 H 0.139120400 0.104063540 -1.121733090 H22 H 0.162845900 0.032087320 -0.598105860 H23 H 0.153944380 0.034822870 -0.949501090 H24 H 0.156564450 0.100687700 -0.420942090 #END data_-172.236_quin_opt_15_9349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 7.0618 _cell_length_b 22.7002 _cell_length_c 27.1999 _cell_angle_alpha 64.3369 _cell_angle_beta 119.0797 _cell_angle_gamma 127.9713 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672870490 1.157814910 0.037176680 C2 C 0.988090720 1.233569780 0.115027340 C3 C 0.871611420 1.160885820 0.033039860 C4 C 0.427369830 1.119694590 0.001466830 C5 C 1.177543510 1.234571400 0.108738390 C6 C 0.723013410 1.194715390 0.079147280 C7 C 1.429514340 1.272160390 0.143613260 C8 C 1.303144870 1.307156080 0.190386010 C9 C 1.490056470 1.307817140 0.183777750 C10 C 1.055546210 1.270314750 0.156197630 C11 C 0.573119910 1.087465490 -0.042553480 C12 C 0.257899680 1.011710650 -0.120404180 C13 C 0.374378980 1.084394610 -0.038416710 C14 C 0.818620490 1.125585760 -0.006843640 C15 C 0.068446880 1.010709030 -0.114115230 C16 C 0.522976900 1.050564960 -0.084524100 C17 C -0.183523860 0.973120090 -0.148990090 C18 C -0.057154390 0.938124420 -0.195762890 C19 C -0.244066000 0.937463360 -0.189154620 C20 C 0.190444270 0.974965760 -0.161574500 N1 N 1.114880920 1.198860430 0.068622290 N2 N 0.131109390 1.046419950 -0.073999150 O1 O 0.552764720 1.192626900 0.083347420 O2 O 0.693225680 1.052653560 -0.088724300 H1 H 1.253085930 1.200185200 0.064980430 H2 H 0.280910710 1.118720590 0.006026880 H3 H 1.574823770 1.272870140 0.138718870 H4 H 1.353391290 1.335347370 0.222034120 H5 H 1.684847520 1.336592620 0.210432990 H6 H 0.905436980 1.268406570 0.159835350 H7 H -0.007095520 1.045095200 -0.070357230 H8 H 0.965079610 1.126559770 -0.011403700 H9 H -0.328833380 0.972410320 -0.144095750 H10 H -0.107400820 0.909933160 -0.227411030 H11 H -0.438857130 0.908687870 -0.215809910 H12 H 0.340553410 0.976873890 -0.165212230 C21 C -0.004454310 0.671588970 0.466611630 C22 C 0.059650760 0.787595750 0.388769310 C23 C -0.195756360 0.672405890 0.470633170 C24 C 0.053935960 0.615059070 0.502371370 C25 C -0.132749580 0.785230990 0.394943120 C26 C 0.134581410 0.730253920 0.424709370 C27 C -0.200587920 0.840792540 0.360012960 C28 C 0.112771850 0.900140130 0.313413330 C29 C -0.078758430 0.897270400 0.319907090 C30 C 0.179894470 0.845680360 0.347656260 C31 C -0.265062300 0.559896600 0.546214220 C32 C -0.329167290 0.443889830 0.624056580 C33 C -0.073760180 0.559079690 0.542192720 C34 C -0.323452690 0.616426440 0.510454500 C35 C -0.136766950 0.446254580 0.617882770 C36 C -0.404098150 0.501231590 0.588116490 C37 C -0.068928500 0.390693090 0.652812910 C38 C -0.382288190 0.331345500 0.699412590 C39 C -0.190757910 0.334215240 0.692918830 C40 C -0.449410820 0.385805280 0.665169660 N3 N -0.252618440 0.728725150 0.435001810 N4 N -0.016898220 0.502760370 0.577824100 O3 O 0.301279830 0.730437060 0.420609460 O4 O -0.570796280 0.501048520 0.592216470 H13 H -0.389647200 0.728085070 0.438561540 H14 H 0.201572360 0.616530890 0.497899720 H15 H -0.348462520 0.838883540 0.364818880 H16 H 0.206598020 0.944736320 0.281810080 H17 H -0.132638700 0.939781290 0.293208390 H18 H 0.326541700 0.845741040 0.344106740 H19 H 0.120130580 0.503400500 0.574264310 H20 H -0.471089090 0.614954620 0.514926150 H21 H 0.078946070 0.392602040 0.648007050 H22 H -0.476114270 0.286749330 0.731015880 H23 H -0.136877680 0.291704310 0.719617580 H24 H -0.596058150 0.385744540 0.668719190 #END data_-172.109_quin_opt_14_2724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 24.4383 _cell_length_b 12.9134 _cell_length_c 7.056 _cell_angle_alpha 90.0 _cell_angle_beta 40.956 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.487262080 0.379252460 0.069104850 C2 C 0.642958880 0.381506070 -0.365301800 C3 C 0.482521320 0.381280530 -0.119278650 C4 C 0.414152550 0.377160860 0.367399600 C5 C 0.633938410 0.383512970 -0.541120310 C6 C 0.569240680 0.379278530 -0.047531410 C7 C 0.705506130 0.385632360 -0.844415790 C8 C 0.793780080 0.383711080 -0.795530240 C9 C 0.784109250 0.385708350 -0.968343880 C10 C 0.723632440 0.381656540 -0.497632690 C11 C 0.331376950 0.379048230 0.295103660 C12 C 0.175680130 0.376794700 0.729510370 C13 C 0.336117690 0.377020230 0.483487220 C14 C 0.404486430 0.381139800 -0.003190980 C15 C 0.184700590 0.374787790 0.905328880 C16 C 0.249398300 0.379022130 0.411740030 C17 C 0.113132930 0.372668440 1.208624250 C18 C 0.024858950 0.374589790 1.159738760 C19 C 0.034529780 0.372592520 1.332552400 C20 C 0.095006590 0.376644330 0.861841200 N1 N 0.555374750 0.383388540 -0.415184950 N2 N 0.263264200 0.374912190 0.779393640 O1 O 0.574563970 0.377524060 0.112791710 O2 O 0.244075000 0.380776770 0.251416920 H1 H 0.550468630 0.384627660 -0.544930300 H2 H 0.420584030 0.375670230 0.503794380 H3 H 0.698451330 0.387173490 -0.979154210 H4 H 0.855766870 0.383808500 -0.895676830 H5 H 0.838824630 0.387321480 -1.202317230 H6 H 0.728190210 0.380097850 -0.356167630 H7 H 0.268170400 0.373673030 0.909138810 H8 H 0.398054940 0.382630430 -0.139585750 H9 H 0.120187650 0.371127350 1.343362840 H10 H -0.037127870 0.374492440 1.259885410 H11 H -0.020185690 0.370979410 1.566525920 H12 H 0.090448770 0.378202980 0.720376260 C21 C 0.208401160 0.632189330 1.928475660 C22 C 0.052712250 0.630028550 2.363118840 C23 C 0.213245620 0.623341700 2.115955520 C24 C 0.281458580 0.637426100 1.630494560 C25 C 0.061835680 0.621220730 2.538025150 C26 C 0.126368890 0.636002080 2.045734320 C27 C -0.009675010 0.615640640 2.840968040 C28 C -0.098096130 0.627594630 2.793542260 C29 C -0.088323040 0.618836340 2.965446770 C30 C -0.028004820 0.633062240 2.495990080 C31 C 0.364386620 0.625236060 1.701323360 C32 C 0.520075560 0.627396780 1.266680120 C33 C 0.359542180 0.634083620 1.513843430 C34 C 0.291329250 0.619999330 1.999304350 C35 C 0.510952130 0.636204590 1.091773800 C36 C 0.446418940 0.621423350 1.584064590 C37 C 0.582462760 0.641784650 0.788831030 C38 C 0.670883910 0.629830590 0.836256740 C39 C 0.661110820 0.638588880 0.664352230 C40 C 0.600792610 0.624362980 1.133808920 N3 N 0.140443260 0.618145040 2.411551390 N4 N 0.432344600 0.639280320 1.218247460 O3 O 0.120955590 0.643682630 1.886199190 O4 O 0.451832240 0.613742630 1.743599700 H13 H 0.145423860 0.612052950 2.540670060 H14 H 0.274947750 0.644139030 1.494793630 H15 H -0.002541110 0.608874160 2.975005310 H16 H -0.160117130 0.629995600 2.894111080 H17 H -0.142993620 0.614506470 3.199144190 H18 H -0.032641770 0.639836700 2.355219660 H19 H 0.427363920 0.645372450 1.089128960 H20 H 0.297840080 0.613286400 2.135005280 H21 H 0.575328950 0.648551090 0.654793580 H22 H 0.732904940 0.627429550 0.735687850 H23 H 0.715781480 0.642918720 0.430654630 H24 H 0.605429600 0.617588560 1.274579230 #END data_-172.094_quin_opt_14_4386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4096 _cell_length_b 25.592 _cell_length_c 7.0664 _cell_angle_alpha 88.5826 _cell_angle_beta 32.3062 _cell_angle_gamma 84.2674 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847079810 0.966604540 0.525046480 C2 C 1.059927890 0.886181380 0.120972760 C3 C 0.839732160 0.967030590 0.337920930 C4 C 0.747479120 1.005299220 0.808194890 C5 C 1.046786660 0.888838110 -0.054533930 C6 C 0.959637970 0.925385660 0.423156840 C7 C 1.144185950 0.850832900 -0.342778590 C8 C 1.265982750 0.808159890 -0.279600790 C9 C 1.251971510 0.811168040 -0.452269340 C10 C 1.170552370 0.845425740 0.003472580 C11 C 0.632937230 1.044993550 0.723206170 C12 C 0.420089190 1.125416740 1.127279800 C13 C 0.640284910 1.044567530 0.910331630 C14 C 0.732537800 1.006298890 0.440057950 C15 C 0.433230430 1.122760010 1.302786490 C16 C 0.520378960 1.086212440 0.825095990 C17 C 0.335831250 1.160765210 1.591030970 C18 C 0.214034480 1.203438260 1.527853070 C19 C 0.228045720 1.200430100 1.700521620 C20 C 0.309464860 1.166172400 1.244779700 N1 N 0.939033100 0.928495940 0.057009160 N2 N 0.540983860 1.083102200 1.191243590 O1 O 0.967657110 0.924390650 0.582643330 O2 O 0.512360010 1.087207500 0.665609130 H1 H 0.931500730 0.929538100 -0.071734470 H2 H 0.756959440 1.003531810 0.944124920 H3 H 1.133920610 0.852938560 -0.477303820 H4 H 1.350986770 0.776859360 -0.368363490 H5 H 1.326393460 0.782082580 -0.674648520 H6 H 1.177421570 0.844612170 0.144204630 H7 H 0.548516310 1.082059980 1.319987130 H8 H 0.723057480 1.008066300 0.304127930 H9 H 0.346096510 1.158659600 1.725556270 H10 H 0.129030500 1.234738810 1.616615670 H11 H 0.153623700 1.229515610 1.922900880 H12 H 0.302595550 1.166985980 1.104047830 C21 C 0.168718960 0.457348010 -0.046655410 C22 C 0.029068410 0.377226150 0.244886210 C23 C 0.177150280 0.458866840 0.138121630 C24 C 0.232413140 0.495385620 -0.274284080 C25 C 0.041258510 0.380964050 0.421175960 C26 C 0.092858280 0.415675130 -0.000804000 C27 C -0.020793910 0.343663690 0.654728600 C28 C -0.105906050 0.299547920 0.536148660 C29 C -0.093174480 0.303629500 0.710109680 C30 C -0.045139110 0.336119570 0.306712510 C31 C 0.313040250 0.536577110 -0.138183860 C32 C 0.452690730 0.616699000 -0.429725320 C33 C 0.304608860 0.535058320 -0.322960760 C34 C 0.249346160 0.498539520 0.089444650 C35 C 0.440500620 0.612961100 -0.606015080 C36 C 0.388901030 0.578250010 -0.184035430 C37 C 0.502552950 0.650261450 -0.839567550 C38 C 0.587665020 0.694377260 -0.720987470 C39 C 0.574933440 0.690295680 -0.894948490 C40 C 0.526898080 0.657805600 -0.491551320 N3 N 0.113597990 0.420979680 0.363762960 N4 N 0.368161250 0.572945490 -0.548602250 O3 O 0.084466240 0.413732940 -0.159124440 O4 O 0.397292830 0.580192250 -0.025714530 H13 H 0.121228620 0.422796000 0.491865430 H14 H 0.223415010 0.492787120 -0.410432400 H15 H -0.011318000 0.346599790 0.789945640 H16 H -0.162953100 0.267969360 0.582176370 H17 H -0.140530700 0.275094310 0.890602790 H18 H -0.052393140 0.334472070 0.167093480 H19 H 0.360530590 0.571129120 -0.676704700 H20 H 0.258344300 0.501138020 0.225592970 H21 H 0.493077070 0.647325400 -0.974784610 H22 H 0.644712000 0.725955840 -0.767015030 H23 H 0.622289700 0.718830910 -1.075441610 H24 H 0.534152200 0.659453120 -0.351932450 #END data_-172.062_quin_opt_15_8660__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.6017 _cell_length_b 7.0653 _cell_length_c 14.4398 _cell_angle_alpha 90.0 _cell_angle_beta 118.6659 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445080470 0.761552310 0.517495890 C2 C 0.363925790 0.732063240 0.366691330 C3 C 0.447174420 0.561214340 0.525332770 C4 C 0.483373090 0.869535510 0.586756300 C5 C 0.368243610 0.533160530 0.378693840 C6 C 0.402559100 0.857908020 0.436292340 C7 C 0.330745170 0.416182570 0.311046490 C8 C 0.285307740 0.694087520 0.220711880 C9 C 0.289964710 0.496496480 0.233332990 C10 C 0.322058310 0.809364330 0.287025810 C11 C 0.525963040 0.582528100 0.671768030 C12 C 0.607117730 0.612017160 0.822572660 C13 C 0.523869090 0.782866060 0.663931220 C14 C 0.487670460 0.474544870 0.602507640 C15 C 0.602799910 0.810919860 0.810570150 C16 C 0.568484450 0.486172360 0.752971600 C17 C 0.640298310 0.927897850 0.878217470 C18 C 0.685735750 0.649992900 0.968552150 C19 C 0.681078780 0.847583930 0.955931040 C20 C 0.648985170 0.534716080 0.902238220 N1 N 0.409012040 0.454951710 0.456317630 N2 N 0.562031510 0.889128660 0.732946380 O1 O 0.400113720 1.031749390 0.428310440 O2 O 0.570929800 0.312331000 0.760953610 H1 H 0.411331870 0.312707670 0.463261340 H2 H 0.480305820 1.022370360 0.578056440 H3 H 0.334127200 0.263385150 0.320389180 H4 H 0.253141460 0.755012000 0.159473530 H5 H 0.261297180 0.404970660 0.181629890 H6 H 0.319974630 0.962395420 0.280115910 H7 H 0.559711650 1.031372740 0.726002570 H8 H 0.490737730 0.321710020 0.611207500 H9 H 0.636916320 1.080695230 0.868874880 H10 H 0.717902030 0.589068400 1.029790580 H11 H 0.709746340 0.939109710 1.007634240 H12 H 0.651068890 0.381684960 0.909148150 #END data_-172.061_quin_opt_14_2076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 16.5969 _cell_length_b 12.915 _cell_length_c 16.2467 _cell_angle_alpha 90.0 _cell_angle_beta 24.7829 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.044935090 0.091379170 0.930153840 C2 C -0.077336860 0.093566460 0.806866400 C3 C 0.157074220 0.100241250 0.733002350 C4 C -0.123768030 0.086227560 1.082038520 C5 C 0.124949070 0.102293740 0.613716840 C6 C -0.173758410 0.087561540 0.976937280 C7 C 0.213369950 0.107882070 0.453791950 C8 C -0.099339930 0.096178300 0.678062030 C9 C 0.101896690 0.104831640 0.486611280 C10 C -0.186619470 0.090644310 0.835426060 C11 C 0.195808380 0.098562320 0.845410920 C12 C 0.228210190 0.096374960 0.968698350 C13 C -0.006200890 0.089700170 1.042562400 C14 C 0.274641360 0.103713970 0.693526260 C15 C 0.025924250 0.087647680 1.161847910 C16 C 0.324631740 0.102379990 0.798627500 C17 C -0.062496660 0.082059310 1.321772790 C18 C 0.250213260 0.093763020 1.097502690 C19 C 0.048976640 0.085109670 1.288953450 C20 C 0.337492790 0.099297010 0.940138670 N1 N 0.234298090 0.105277810 0.582981390 N2 N -0.083424720 0.084663650 1.192583380 O1 O -0.349532700 0.079888070 1.147286740 O2 O 0.500406070 0.110053280 0.628278000 H1 H 0.378302320 0.111741680 0.443968710 H2 H -0.278991760 0.079461500 1.230741030 H3 H 0.368816350 0.114584700 0.305489380 H4 H -0.184836760 0.093867430 0.701533270 H5 H 0.171581520 0.109225730 0.362261340 H6 H -0.341303790 0.083901250 0.985463400 H7 H -0.227429030 0.078199810 1.331596050 H8 H 0.429865100 0.110480030 0.544823740 H9 H -0.217942990 0.075356660 1.470075360 H10 H 0.335710130 0.096073820 1.074031450 H11 H -0.020708120 0.080715560 1.413303390 H12 H 0.492177160 0.106040110 0.790101340 C21 C 0.460047910 0.845340500 0.458407960 C22 C 0.492733090 0.843044120 0.581420510 C23 C 0.257444250 0.843351030 0.656264230 C24 C 0.539015680 0.847329670 0.306332440 C25 C 0.289852300 0.841171380 0.775274980 C26 C 0.589346690 0.845281550 0.411092030 C27 C 0.201261360 0.839063330 0.935430760 C28 C 0.514974510 0.840647420 0.709999610 C29 C 0.313146720 0.838808570 0.902150960 C30 C 0.602425920 0.842749170 0.552403880 C31 C 0.218399720 0.845384860 0.544161240 C32 C 0.185714510 0.847681310 0.421148700 C33 C 0.421003350 0.847374390 0.346304980 C34 C 0.139431910 0.843395650 0.696236750 C35 C 0.388595300 0.849554040 0.227294230 C36 C 0.089100890 0.845443770 0.591477160 C37 C 0.477186290 0.851662120 0.067138450 C38 C 0.163473100 0.850078110 0.292569610 C39 C 0.365300890 0.851916960 0.100418260 C40 C 0.076021690 0.847976360 0.450165340 N3 N 0.180094280 0.841420220 0.806466530 N4 N 0.498353270 0.849305160 0.196102670 O3 O 0.765638460 0.846982650 0.240129160 O4 O -0.087190890 0.843742840 0.762440040 H13 H 0.035643420 0.839846120 0.946003510 H14 H 0.694701980 0.848832660 0.157083080 H15 H 0.045357810 0.837627280 1.084275030 H16 H 0.600790740 0.840434170 0.686172220 H17 H 0.243322430 0.837146550 1.026687890 H18 H 0.757564010 0.844235670 0.401828290 H19 H 0.642804210 0.850879240 0.056565690 H20 H -0.016254390 0.841892660 0.845486110 H21 H 0.633089760 0.853098210 -0.081705820 H22 H 0.077656840 0.850291420 0.316397010 H23 H 0.435125110 0.853579010 -0.024118680 H24 H -0.079116440 0.846489830 0.600740920 #END data_-172.042_quin_opt_61_1542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,1/2+y,+z 4 1/2+x,+y,1/2-z _cell_length_a 16.765 _cell_length_b 24.8589 _cell_length_c 7.0592 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517853450 0.961600860 0.939956660 C2 C 0.425494790 0.882793960 0.961218670 C3 C 0.520332290 0.962949550 1.140827630 C4 C 0.561409640 0.999080600 0.835700070 C5 C 0.430484590 0.886327130 1.160883570 C6 C 0.469406280 0.920692800 0.839112550 C7 C 0.387856000 0.849564470 1.274225560 C8 C 0.336059030 0.806381570 0.991231870 C9 C 0.341429180 0.810253990 1.189618810 C10 C 0.377824990 0.842427290 0.879520440 C11 C 0.610051860 1.039375660 1.127500620 C12 C 0.702410490 1.118182600 1.106238630 C13 C 0.607573000 1.038027010 0.926629670 C14 C 0.566495720 1.001895940 1.231757240 C15 C 0.697420700 1.114649430 0.906573730 C16 C 0.658499090 1.080283740 1.228344760 C17 C 0.740049230 1.151412070 0.793231710 C18 C 0.791846180 1.194595010 1.076225420 C19 C 0.786476030 1.190722590 0.877838490 C20 C 0.750080220 1.158549290 1.187936860 N1 N 0.476907930 0.925620090 1.243377950 N2 N 0.650997410 1.075356480 0.824079380 O1 O 0.466544110 0.918908370 0.664743620 O2 O 0.661361150 1.082068220 1.402713700 H1 H 0.479691580 0.927298010 1.386067160 H2 H 0.557836710 0.996636530 0.682310880 H3 H 0.391762840 0.852342250 1.427615230 H4 H 0.299435110 0.775372470 0.926926450 H5 H 0.308852700 0.782127840 1.278365360 H6 H 0.375389190 0.840917260 0.726030720 H7 H 0.648213730 1.073678510 0.681390120 H8 H 0.570068650 1.004340010 1.385146430 H9 H 0.736142430 1.148634340 0.639842090 H10 H 0.828470080 1.225604140 1.140530870 H11 H 0.819052530 1.218848780 0.789091980 H12 H 0.752516070 1.160059330 1.341426610 C21 C 0.140514970 0.542374360 -0.131166600 C22 C 0.047147520 0.620619510 -0.153289020 C23 C 0.138146200 0.538232130 -0.331571040 C24 C 0.186826810 0.506473300 -0.026719240 C25 C 0.047332650 0.614316870 -0.352458570 C26 C 0.094248890 0.584549290 -0.031019610 C27 C 0.001733200 0.649376790 -0.465968920 C28 C -0.043493690 0.696356440 -0.184125590 C29 C -0.042895160 0.689733480 -0.382014500 C30 C 0.001199250 0.661988270 -0.072246440 C31 C 0.228667590 0.462249440 -0.317409460 C32 C 0.322035020 0.384004260 -0.295287050 C33 C 0.231036340 0.466391640 -0.117005030 C34 C 0.182355800 0.498150490 -0.421856850 C35 C 0.321849890 0.390306900 -0.096117500 C36 C 0.274933730 0.420074500 -0.417556480 C37 C 0.367449280 0.355246990 0.017392890 C38 C 0.412676150 0.308267300 -0.264450450 C39 C 0.412077620 0.314890270 -0.066561540 C40 C 0.367983210 0.342635470 -0.376329600 N3 N 0.092008450 0.574007120 -0.434309180 N4 N 0.277174140 0.430616630 -0.014266920 O3 O 0.095590890 0.588756650 0.142935950 O4 O 0.273591620 0.415867080 -0.591512030 H13 H 0.091352800 0.570347550 -0.576683080 H14 H 0.186946770 0.511045770 0.126300260 H15 H 0.001949320 0.644471620 -0.618977190 H16 H -0.078757790 0.728156870 -0.120327620 H17 H -0.077793730 0.716528660 -0.470889210 H18 H 0.002464570 0.665631330 0.080878410 H19 H 0.277829760 0.434276250 0.128107020 H20 H 0.182235840 0.493578010 -0.574876350 H21 H 0.367233190 0.360152110 0.170401110 H22 H 0.447940220 0.276466840 -0.328248440 H23 H 0.446976220 0.288095030 0.022313120 H24 H 0.366717940 0.338992400 -0.529454490 #END data_-172.037_quin_opt_20_31427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 32.0264 _cell_length_b 7.062 _cell_length_c 13.3615 _cell_angle_alpha 102.8384 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311846030 0.960171660 0.125699800 C2 C 0.389758600 0.934609970 0.124578060 C3 C 0.309738560 0.759291260 0.125283780 C4 C 0.275137120 1.066533600 0.126489210 C5 C 0.385508790 0.735035630 0.124147410 C6 C 0.352721870 1.058827860 0.125354310 C7 C 0.421458290 0.619642780 0.123394560 C8 C 0.465243610 0.900455140 0.123545760 C9 C 0.460666810 0.702172770 0.123110410 C10 C 0.430006680 1.014165650 0.124256090 C11 C 0.234113460 0.776834730 0.126476030 C12 C 0.156200870 0.802396380 0.127597710 C13 C 0.236220910 0.977715080 0.126891990 C14 C 0.270822340 0.670472780 0.125686660 C15 C 0.160450680 1.001970720 0.128028360 C16 C 0.193237590 0.678178530 0.126821560 C17 C 0.124501210 1.117363570 0.128781170 C18 C 0.080715870 0.836551170 0.128629900 C19 C 0.085292670 1.034833550 0.129065250 C20 C 0.115952810 0.722840660 0.127919580 N1 N 0.346317190 0.654629040 0.124462760 N2 N 0.199642260 1.082377290 0.127713050 O1 O 0.355155550 1.233175560 0.125716780 O2 O 0.190803910 0.503830740 0.126458920 H1 H 0.344050190 0.512047030 0.124357750 H2 H 0.278152790 1.219844200 0.126766340 H3 H 0.418130930 0.466325730 0.123063610 H4 H 0.496166830 0.963116260 0.123304040 H5 H 0.488153830 0.611868250 0.122558890 H6 H 0.432084840 1.167645200 0.124588550 H7 H 0.201909290 1.224959370 0.127818090 H8 H 0.267806680 0.517162180 0.125409530 H9 H 0.127828530 1.270680570 0.129112090 H10 H 0.049792640 0.773890000 0.128871560 H11 H 0.057805610 1.125138010 0.129616740 H12 H 0.113874620 0.569361100 0.127587150 C21 C 0.308472570 0.370582250 0.372977420 C22 C 0.230505120 0.350489300 0.375167680 C23 C 0.310093140 0.172717610 0.379182670 C24 C 0.345435740 0.472838690 0.368962880 C25 C 0.234271110 0.153814530 0.381340130 C26 C 0.267839470 0.470353450 0.370648750 C27 C 0.198045310 0.042576460 0.385576170 C28 C 0.154944060 0.321709960 0.377507250 C29 C 0.159040160 0.126296840 0.383645550 C30 C 0.190453350 0.431365560 0.373364920 C31 C 0.385753650 0.184955460 0.377164660 C32 C 0.463721100 0.205048430 0.374974460 C33 C 0.384133080 0.382820120 0.370959480 C34 C 0.348790500 0.082698970 0.381179160 C35 C 0.459955120 0.401723190 0.368802010 C36 C 0.426386770 0.085184210 0.379493290 C37 C 0.496180890 0.512961310 0.364566010 C38 C 0.539282160 0.233827830 0.372635000 C39 C 0.535186060 0.429240950 0.366496690 C40 C 0.503772870 0.124172240 0.376777320 N3 N 0.273264430 0.072160400 0.383178690 N4 N 0.420961820 0.483377280 0.366963410 O3 O 0.265828400 0.642114040 0.365264410 O4 O 0.428397840 -0.086576300 0.384877800 H13 H 0.275185420 -0.068498890 0.387391980 H14 H 0.342791830 0.623958930 0.364273140 H15 H 0.201000990 -0.108516230 0.390317810 H16 H 0.124175380 0.385359480 0.376072170 H17 H 0.131336790 0.039174860 0.386920610 H18 H 0.188747180 0.582551810 0.368611560 H19 H 0.419040800 0.624036600 0.362750100 H20 H 0.351434410 -0.068421270 0.385868900 H21 H 0.493225260 0.664053980 0.359824400 H22 H 0.570050850 0.170178330 0.374070140 H23 H 0.562889460 0.516362900 0.363221660 H24 H 0.505479060 -0.027014060 0.381530650 #END data_-172.026_quin_opt_14_4599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 83.1812 _cell_length_b 12.9594 _cell_length_c 7.0501 _cell_angle_alpha 90.0 _cell_angle_beta 168.9321 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378749490 0.660873780 -0.285525890 C2 C 0.222631260 0.663806620 -2.122184890 C3 C 0.383941250 0.661881690 -0.426331300 C4 C 0.451852970 0.659035680 0.668946710 C5 C 0.232112020 0.664683450 -2.211909470 C6 C 0.296305270 0.661802800 -1.143201600 C7 C 0.160575660 0.666589580 -3.157258290 C8 C 0.071423810 0.666774640 -3.910504890 C9 C 0.081553860 0.667620640 -3.991399510 C10 C 0.141538790 0.664873850 -2.983317080 C11 C 0.535513030 0.659194670 1.349514250 C12 C 0.691631290 0.656261750 3.186173530 C13 C 0.530321300 0.658186690 1.490319940 C14 C 0.462409600 0.661032810 0.395042250 C15 C 0.682150530 0.655384930 3.275898140 C16 C 0.617957300 0.658265680 2.207190570 C17 C 0.753686830 0.653478770 4.221246360 C18 C 0.842838710 0.653293640 4.974493240 C19 C 0.832708650 0.652447640 5.055387850 C20 C 0.772723730 0.655194420 4.047305450 N1 N 0.311090170 0.663668490 -1.376160120 N2 N 0.603172430 0.656399920 2.440149390 O1 O 0.290587050 0.660959440 -1.035060220 O2 O 0.623675520 0.659108870 2.099049190 H1 H 0.316324910 0.664537430 -1.458195250 H2 H 0.445068220 0.658295610 0.743674670 H3 H 0.167984430 0.667259950 -3.224730790 H4 H 0.009111870 0.667588580 -4.570673740 H5 H 0.026867590 0.669118190 -4.716180400 H6 H 0.136634010 0.664141730 -2.886627730 H7 H 0.597937610 0.655531010 2.522183600 H8 H 0.469194350 0.661772870 0.320314300 H9 H 0.746278140 0.652808360 4.288719730 H10 H 0.905150680 0.652479630 5.634662410 H11 H 0.887395010 0.650950050 5.780169670 H12 H 0.777628560 0.655926570 3.950616700 C21 C 0.411935490 0.414586370 -1.395939070 C22 C 0.568036740 0.414140250 0.441468450 C23 C 0.406527730 0.405605170 -1.258334950 C24 C 0.338942080 0.418951500 -2.349273770 C25 C 0.558340390 0.405246030 0.527978780 C26 C 0.494491060 0.419357510 -0.536102310 C27 C 0.629757560 0.400424060 1.472037820 C28 C 0.719218780 0.413212230 2.230368510 C29 C 0.708874300 0.404385030 2.308063940 C30 C 0.649220830 0.417995180 1.304453280 C31 C 0.254966430 0.405591850 -3.035016890 C32 C 0.098865160 0.406038030 -4.872424680 C33 C 0.260374170 0.414573120 -3.172621280 C34 C 0.327959790 0.401226690 -2.081682780 C35 C 0.108561500 0.414932250 -4.958935030 C36 C 0.172410800 0.400820670 -3.894854230 C37 C 0.037144380 0.419754270 -5.902993480 C38 C -0.052316870 0.406966160 -6.661324450 C39 C -0.041972380 0.415793370 -6.739019880 C40 C 0.017681090 0.402183220 -5.735409240 N3 N 0.479269980 0.401352660 -0.309620640 N4 N 0.187631860 0.418825590 -4.121336220 O3 O 0.500396990 0.427147990 -0.641455900 O4 O 0.166504880 0.393030370 -3.789500660 H13 H 0.473884540 0.394787510 -0.229861860 H14 H 0.345891550 0.425840020 -2.421538560 H15 H 0.622183150 0.393591770 1.537040100 H16 H 0.781602810 0.416240320 2.891985130 H17 H 0.763467660 0.400576250 3.031827090 H18 H 0.654291020 0.424839840 1.210217600 H19 H 0.193017380 0.425390710 -4.201094080 H20 H 0.321010310 0.394338160 -2.009417990 H21 H 0.044718710 0.426586580 -5.967996640 H22 H -0.114700920 0.403938140 -7.322941390 H23 H -0.096565820 0.419602170 -7.462783950 H24 H 0.012610840 0.395338510 -5.641174170 #END data_-171.996_quin_opt_33_3850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 7.2296 _cell_length_b 28.5548 _cell_length_c 7.3864 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 80.5719 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275529010 0.112923000 -0.014103780 C2 C 0.315799380 0.072236610 -0.314833180 C3 C 0.081705460 0.109922470 -0.021943350 C4 C 0.346734990 0.133989800 0.135101840 C5 C 0.121448530 0.070386670 -0.314392690 C6 C 0.403810150 0.093859600 -0.163000690 C7 C 0.040973640 0.049508330 -0.461366190 C8 C 0.345831890 0.032595400 -0.606877410 C9 C 0.152445610 0.030945350 -0.605090380 C10 C 0.425292050 0.053084310 -0.462791950 C11 C 0.035660000 0.149216480 0.269474890 C12 C -0.004610420 0.189902910 0.570204280 C13 C 0.229483490 0.152217050 0.277314450 C14 C -0.035546020 0.128149690 0.120269390 C15 C 0.189740420 0.191752850 0.569763790 C16 C -0.092621170 0.168279880 0.418371920 C17 C 0.270215360 0.212631190 0.716737160 C18 C -0.034642950 0.229544150 0.862248380 C19 C 0.158743330 0.231194210 0.860461350 C20 C -0.114103120 0.209055240 0.718162920 N1 N 0.012019050 0.088972960 -0.170544050 N2 N 0.299169870 0.173166560 0.425915280 O1 O 0.572534540 0.096148110 -0.158506830 O2 O -0.261345640 0.165991450 0.413877920 H1 H -0.126207090 0.087165630 -0.173010560 H2 H 0.495830140 0.135563130 0.135673090 H3 H -0.108382530 0.048119830 -0.460788680 H4 H 0.431426510 0.017910730 -0.720432830 H5 H 0.088928370 0.014927530 -0.717608330 H6 H 0.573767160 0.055126780 -0.458579910 H7 H 0.437396090 0.174973860 0.428381660 H8 H -0.184641170 0.126576350 0.119698140 H9 H 0.419571430 0.214019730 0.716159780 H10 H -0.120237620 0.244228860 0.975803790 H11 H 0.222260480 0.247212060 0.972979430 H12 H -0.262578250 0.207012780 0.713951010 C21 C 1.261486570 0.635036450 1.952248020 C22 C 1.128034900 0.615963270 1.653840540 C23 C 1.321212940 0.585704320 1.980005380 C24 C 1.298028480 0.667340660 2.083676250 C25 C 1.191331850 0.567310910 1.689705330 C26 C 1.160281570 0.652744370 1.784743490 C27 C 1.158606130 0.532891610 1.562130360 C28 C 1.001244280 0.595152460 1.365710310 C29 C 1.064789240 0.546874700 1.402701780 C30 C 1.033195620 0.629042930 1.490673460 C31 C 1.452593570 0.602404510 2.270460910 C32 C 1.586045370 0.621477690 2.568868390 C33 C 1.392867330 0.651736640 2.242703540 C34 C 1.416051660 0.570100300 2.139032810 C35 C 1.522748410 0.670130050 2.533003600 C36 C 1.553798560 0.584696590 2.437965570 C37 C 1.555474140 0.704549350 2.660578430 C38 C 1.712836130 0.642288500 2.856998480 C39 C 1.649291170 0.690566260 2.820007010 C40 C 1.680884790 0.608398040 2.732035340 N3 N 1.284487670 0.553846650 1.848883410 N4 N 1.429592610 0.683594310 2.373825650 O3 O 1.107338980 0.695460390 1.758325490 O4 O 1.606741430 0.541980570 2.464383440 H13 H 1.328006870 0.518934000 1.871712850 H14 H 1.249937910 0.704763070 2.057039470 H15 H 1.207346460 0.495526250 1.589923260 H16 H 0.927946520 0.605581630 1.240198260 H17 H 1.040302480 0.520040750 1.305384330 H18 H 0.986687300 0.666655020 1.467675930 H19 H 1.386073270 0.718506960 2.350996070 H20 H 1.464142220 0.532677890 2.165669580 H21 H 1.506733950 0.741914710 2.632785670 H22 H 1.786134030 0.631859330 2.982510540 H23 H 1.673778070 0.717400210 2.917324600 H24 H 1.727393110 0.570785940 2.755033000 #END data_-171.964_quin_opt_15_15421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.0528 _cell_length_b 31.8666 _cell_length_c 14.4141 _cell_angle_alpha 90.0 _cell_angle_beta 63.8432 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353683520 0.927131880 0.756018130 C2 C 0.325810810 1.005336580 0.753215990 C3 C 0.159539780 0.924318270 0.749082930 C4 C 0.458043890 0.890611670 0.760565840 C5 C 0.132987450 1.000375030 0.746426560 C6 C 0.447413460 0.968549220 0.758451130 C7 C 0.019954830 1.036100490 0.741536280 C8 C 0.289774900 1.081071520 0.750097770 C9 C 0.098206470 1.075785950 0.743373580 C10 C 0.401133860 1.046056490 0.754941680 C11 C 0.179641750 0.848383570 0.751428080 C12 C 0.207514380 0.770178860 0.754230290 C13 C 0.373785400 0.851197170 0.758363350 C14 C 0.075281400 0.884903760 0.746880330 C15 C 0.400337730 0.775140410 0.761019720 C16 C 0.085911820 0.806966210 0.748995040 C17 C 0.513370340 0.739414980 0.765910030 C18 C 0.243550180 0.694443930 0.757348610 C19 C 0.435118610 0.699729500 0.764072800 C20 C 0.132191230 0.729458960 0.752504700 N1 N 0.056804920 0.960713730 0.744635440 N2 N 0.476520280 0.814801690 0.762810810 O1 O 0.615895830 0.971598660 0.764445630 O2 O -0.082570730 0.803916770 0.743000720 H1 H -0.080851960 0.957940430 0.739548530 H2 H 0.606142870 0.894173300 0.765845750 H3 H -0.128174050 1.032226060 0.736323040 H4 H 0.349134530 1.112362570 0.751474820 H5 H 0.009793210 1.103094280 0.739533020 H6 H 0.549460530 1.048676310 0.760207500 H7 H 0.614177230 0.817575030 0.767897680 H8 H -0.072817590 0.881342130 0.741600430 H9 H 0.661499150 0.743289370 0.771123310 H10 H 0.184190460 0.663152870 0.755971630 H11 H 0.523531800 0.672421140 0.767913390 H12 H -0.016135430 0.726839120 0.747238850 C21 C -0.831016390 0.500851320 0.999886920 C22 C -0.799848340 0.579036440 1.000588440 C23 C -0.636475740 0.497892120 1.006388380 C24 C -0.937156330 0.464408910 0.996558450 C25 C -0.606720570 0.573930090 1.007003380 C26 C -0.923287740 0.542339600 0.996624590 C27 C -0.491917700 0.609571410 1.010672280 C28 C -0.760596430 0.654745930 1.001648580 C29 C -0.568740390 0.649316450 1.008009980 C30 C -0.873692280 0.619813700 0.998003320 C31 C -0.659757680 0.421971640 1.006064430 C32 C -0.690925660 0.343786500 1.005362840 C33 C -0.854298250 0.424930820 0.999562900 C34 C -0.553617760 0.458414020 1.009392940 C35 C -0.884053420 0.348892850 0.998947910 C36 C -0.567486350 0.380483330 1.009326800 C37 C -0.998856280 0.313251560 0.995278960 C38 C -0.730177460 0.268077020 1.004302600 C39 C -0.922033500 0.273506510 0.997941200 C40 C -0.617081610 0.303009260 1.007947860 N3 N -0.531971160 0.534210860 1.009624210 N4 N -0.958802840 0.388612060 0.996327110 O3 O -1.092089410 0.545515420 0.990990730 O4 O -0.398684490 0.377307510 1.014960480 H13 H -0.394062920 0.531334970 1.014423320 H14 H -1.085500020 0.468081540 0.991572770 H15 H -0.343557570 0.605585730 1.015599480 H16 H -0.818823330 0.686082160 0.999614950 H17 H -0.478968330 0.676559050 1.010911610 H18 H -1.022302580 0.622544820 0.993056640 H19 H -1.096711150 0.391487990 0.991528030 H20 H -0.405274070 0.454741390 1.014378620 H21 H -1.147216340 0.317237190 0.990351740 H22 H -0.671950480 0.236740780 1.006336160 H23 H -1.011805490 0.246263860 0.995039540 H24 H -0.468471330 0.300278100 1.012894570 #END data_-171.943_quin_opt_4_1875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.039 _cell_length_b 20.0595 _cell_length_c 5.8201 _cell_angle_alpha 90.0 _cell_angle_beta 64.0537 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.161966700 0.542961870 0.941569080 C2 C -0.273814250 0.619893110 1.316416460 C3 C 0.046009640 0.544341820 0.922420630 C4 C -0.205169770 0.505069560 0.769251450 C5 C -0.063374830 0.619171060 1.286917620 C6 C -0.334591480 0.581401350 1.143229050 C7 C -0.009646890 0.656449450 1.455236150 C8 C -0.372631450 0.694550420 1.679277800 C9 C -0.162926920 0.693491250 1.648240670 C10 C -0.425908880 0.658015210 1.514279140 C11 C 0.161960550 0.469733460 0.558433170 C12 C 0.273808180 0.392802240 0.183585630 C13 C -0.046015710 0.468353530 0.577581460 C14 C 0.205163680 0.507625720 0.730750740 C15 C 0.063368760 0.393524290 0.213084460 C16 C 0.334585400 0.431293930 0.356773130 C17 C 0.009640770 0.356245950 0.044766010 C18 C 0.372625400 0.318145000 -0.179275810 C19 C 0.162920870 0.319204170 -0.148238680 C20 C 0.425902830 0.354680210 -0.014277150 N1 N 0.087715730 0.582095860 1.094129770 N2 N -0.087721740 0.430599440 0.405872240 O1 O -0.516167640 0.580792330 1.162780380 O2 O 0.516161650 0.431903040 0.337221530 H1 H 0.236694950 0.582227170 1.077086790 H2 H -0.366385150 0.505408720 0.790624870 H3 H 0.152127650 0.655833820 1.432271140 H4 H -0.491051180 0.723812680 1.831370830 H5 H -0.119737250 0.722015430 1.776887530 H6 H -0.585638330 0.657409690 1.531199160 H7 H -0.236701100 0.430468160 0.422915460 H8 H 0.366379060 0.507286560 0.709377310 H9 H -0.152133640 0.356861550 0.067730770 H10 H 0.491045200 0.288882750 -0.331369020 H11 H 0.119731330 0.290679960 -0.276885790 H12 H 0.585632330 0.355285680 -0.031197250 #END data_-171.930_quin_opt_33_2154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 26.843 _cell_length_b 8.0663 _cell_length_c 7.0619 _cell_angle_alpha 74.0095 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911555000 0.475037340 -0.030531250 C2 C 0.834105120 0.653583680 -0.106223830 C3 C 0.911891620 0.466308690 -0.228489510 C4 C 0.948882620 0.392810780 0.098669680 C5 C 0.836564060 0.639892480 -0.301459450 C6 C 0.871898080 0.570870060 0.040958390 C7 C 0.799922790 0.720263130 -0.439172800 C8 C 0.759006700 0.826489480 -0.188943500 C9 C 0.761797790 0.812055220 -0.382674960 C10 C 0.794919200 0.747683520 -0.053333130 C11 C 0.987036310 0.293029220 -0.162339870 C12 C 1.064486190 0.114482760 -0.086647260 C13 C 0.986699680 0.301757740 0.035618410 C14 C 0.949708720 0.375255760 -0.291540820 C15 C 1.062027240 0.128173950 0.108588360 C16 C 1.026693260 0.197196480 -0.233829530 C17 C 1.098668480 0.047803310 0.246301740 C18 C 1.139584560 -0.058423170 -0.003927540 C19 C 1.136793470 -0.043988900 0.189803920 C20 C 1.103672060 0.020382790 -0.139537910 N1 N 0.874697980 0.548217330 -0.355885770 N2 N 1.023893350 0.219849090 0.163014650 O1 O 0.871009260 0.579848470 0.212370540 O2 O 1.027582040 0.188217840 -0.405241610 H1 H 0.875749540 0.540498490 -0.496059970 H2 H 0.947225150 0.402677040 0.248860390 H3 H 0.801873550 0.709600140 -0.589115460 H4 H 0.728913570 0.898820690 -0.146783500 H5 H 0.733771440 0.873506280 -0.490055900 H6 H 0.794203770 0.755457000 0.097592270 H7 H 1.022841770 0.227568070 0.303188860 H8 H 0.951366190 0.365389510 -0.441731530 H9 H 1.096717740 0.058466160 0.396244390 H10 H 1.169677690 -0.130754500 -0.046087520 H11 H 1.164819850 -0.105440100 0.297184860 H12 H 1.104387520 0.012609300 -0.290463340 C21 C 0.090339890 0.566108700 0.610395160 C22 C 0.167415730 0.385101020 0.655151210 C23 C 0.087404100 0.554712920 0.413744060 C24 C 0.054409110 0.658940820 0.680767340 C25 C 0.162375990 0.378797490 0.457845540 C26 C 0.131251270 0.480210320 0.742532900 C27 C 0.197503660 0.286914130 0.378047990 C28 C 0.242029750 0.208867480 0.689422900 C29 C 0.236674840 0.203436420 0.493075790 C30 C 0.207608850 0.299019530 0.768219830 C31 C 0.012527670 0.729649390 0.363277730 C32 C -0.064548160 0.910657190 0.318521610 C33 C 0.015463470 0.741045300 0.559928760 C34 C 0.048458410 0.636817290 0.292905520 C35 C -0.059508420 0.916960730 0.515827280 C36 C -0.028383740 0.815547780 0.231139960 C37 C -0.094636050 1.008844080 0.595624850 C38 C -0.139162140 1.086890850 0.284249880 C39 C -0.133807230 1.092321910 0.480596980 C40 C -0.104741250 0.996738800 0.205452940 N3 N 0.123223190 0.462370070 0.344896660 N4 N -0.020355660 0.833388160 0.628776130 O3 O 0.134395570 0.488698710 0.913751340 O4 O -0.031528000 0.807059630 0.059921410 H13 H 0.120326120 0.455797790 0.204661900 H14 H 0.058049600 0.664435900 0.832102250 H15 H 0.193570310 0.282216710 0.226417760 H16 H 0.272916620 0.142850800 0.777786190 H17 H 0.263516850 0.132973900 0.430055960 H18 H 0.210309750 0.306621680 0.918889690 H19 H -0.017458550 0.839960300 0.769010980 H20 H 0.044817920 0.631322200 0.141570610 H21 H -0.090702740 1.013541630 0.747254990 H22 H -0.170049010 1.152907650 0.195886520 H23 H -0.160649270 1.162784560 0.543616710 H24 H -0.107442180 0.989136660 0.054783060 #END data_-171.930_quin_opt_33_4144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 26.8442 _cell_length_b 8.066 _cell_length_c 7.0619 _cell_angle_alpha 105.9933 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.012527440 0.185690050 0.108253800 C2 C -0.064548350 0.004692290 0.063499600 C3 C 0.015463620 0.174295040 0.304904670 C4 C 0.048458010 0.278517010 0.037880820 C5 C -0.059508230 -0.001610750 0.260804990 C6 C -0.028384130 0.099796300 -0.023882870 C7 C -0.094635680 -0.093489000 0.340603300 C8 C -0.139162320 -0.171531610 0.029229680 C9 C -0.133807030 -0.176962220 0.225576510 C10 C -0.104741640 -0.081384570 -0.049568000 C11 C 0.090340020 0.349221920 0.355369190 C12 C 0.167415800 0.530219800 0.400123460 C13 C 0.087403830 0.360617050 0.158718380 C14 C 0.054409470 0.256394970 0.425742190 C15 C 0.162375680 0.536522840 0.202818070 C16 C 0.131251620 0.435115680 0.487505890 C17 C 0.197503090 0.628401080 0.123019730 C18 C 0.242029730 0.706443820 0.434393410 C19 C 0.236674430 0.711874430 0.238046590 C20 C 0.207609050 0.616296780 0.513191090 N1 N -0.020355280 0.081957330 0.373752860 N2 N 0.123222760 0.452954770 0.089870220 O1 O -0.031528770 0.108284100 -0.195101100 O2 O 0.134396210 0.426628120 0.658724220 H1 H -0.017457930 0.075385480 0.513987420 H2 H 0.044817230 0.284011690 -0.113453880 H3 H -0.090702040 -0.098186040 0.492233330 H4 H -0.170049320 -0.237544740 -0.059132810 H5 H -0.160648870 -0.247420830 0.288596920 H6 H -0.107442830 -0.073782940 -0.200237660 H7 H 0.120325390 0.459526490 -0.050364440 H8 H 0.058050260 0.250900290 0.577076890 H9 H 0.193569480 0.633098260 -0.028610200 H10 H 0.272916720 0.772457070 0.522755980 H11 H 0.263516310 0.782333170 0.175026280 H12 H 0.210310280 0.608695160 0.663860790 C21 C 0.987036220 0.622315160 0.582640910 C22 C 1.064486100 0.800851250 0.658337420 C23 C 0.986699720 0.613585020 0.780598300 C24 C 0.949708550 0.540094280 0.453438490 C25 C 1.062027280 0.787158830 0.853572070 C26 C 1.026693070 0.718143500 0.511153750 C27 C 1.098668610 0.867523840 0.991286840 C28 C 1.139584520 0.973747040 0.741060870 C29 C 1.136793550 0.959311610 0.934791340 C30 C 1.103671960 0.894946620 0.605449100 C31 C 0.911555050 0.440315450 0.714444830 C32 C 0.834105180 0.261779240 0.638748300 C33 C 0.911891560 0.449045470 0.516487420 C34 C 0.948882690 0.522536320 0.843647280 C35 C 0.836564000 0.275471650 0.443513650 C36 C 0.871898170 0.344487110 0.785932020 C37 C 0.799922710 0.195106660 0.305798850 C38 C 0.759006800 0.088883330 0.556024800 C39 C 0.761797770 0.103318760 0.362294330 C40 C 0.794919360 0.167683750 0.691636570 N3 N 1.023893410 0.695488020 0.907996050 N4 N 0.874697830 0.367142460 0.389089690 O3 O 1.027581780 0.727123120 0.339742380 O4 O 0.871009500 0.335507240 0.957343310 H13 H 1.022841950 0.687768230 1.048169620 H14 H 0.951365920 0.549961490 0.303248500 H15 H 1.096717930 0.856859930 1.141228740 H16 H 1.169677610 1.046074830 0.698902700 H17 H 1.164819940 1.020758340 1.042173360 H18 H 1.104387290 0.902721190 0.454524380 H19 H 0.875749320 0.374862390 0.248916120 H20 H 0.947225320 0.512669110 0.993837260 H21 H 0.801873350 0.205770430 0.155856960 H22 H 0.728913720 0.016555420 0.598182950 H23 H 0.733771340 0.041871890 0.254912310 H24 H 0.794203990 0.159909180 0.842561310 #END data_-171.924_quin_opt_33_4703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 13.2627 _cell_length_b 3.9831 _cell_length_c 28.5514 _cell_angle_alpha 92.6411 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131609590 1.006589400 0.190280080 C2 C 0.127461710 1.270671400 0.112487740 C3 C 0.027987260 0.926321890 0.184474220 C4 C 0.182104460 0.916224050 0.230622110 C5 C 0.024262360 1.183503170 0.108854910 C6 C 0.187106020 1.185806800 0.153866170 C7 C -0.030966380 1.267788030 0.068896780 C8 C 0.118613320 1.522890840 0.036734150 C9 C 0.016040670 1.435080500 0.033476950 C10 C 0.173057730 1.440583750 0.075930380 C11 C 0.028276990 0.666994420 0.259671050 C12 C 0.032424850 0.402912540 0.337463420 C13 C 0.131899290 0.747262060 0.265476940 C14 C -0.022217880 0.757359560 0.219329050 C15 C 0.135624200 0.490080790 0.341096250 C16 C -0.027219450 0.487776810 0.296084980 C17 C 0.190852940 0.405796130 0.381054370 C18 C 0.041273220 0.150693460 0.413217030 C19 C 0.143845870 0.238503790 0.416474220 C20 C -0.013171190 0.233000540 0.374020790 N1 N -0.021649120 1.016959350 0.144335500 N2 N 0.181535670 0.656624390 0.305615680 O1 O 0.277111900 1.257564280 0.158307200 O2 O -0.117225370 0.416019810 0.291643990 H1 H -0.095282180 0.956736390 0.140934970 H2 H 0.261350350 0.982485120 0.233670790 H3 H -0.110253470 1.200607040 0.066167850 H4 H 0.154436630 1.653987980 0.008706390 H5 H -0.027254240 1.498685070 0.002837160 H6 H 0.252283530 1.503489170 0.079900380 H7 H 0.255168760 0.716847430 0.309016170 H8 H -0.101463770 0.691098490 0.216280370 H9 H 0.270140000 0.472977050 0.383783340 H10 H 0.005449870 0.019596450 0.441244800 H11 H 0.187140740 0.174899160 0.447114060 H12 H -0.092397000 0.170094920 0.370050810 C21 C 0.870227020 0.278849090 0.678679230 C22 C 0.873300310 0.022519770 0.597039750 C23 C 0.969515960 0.156365750 0.685067590 C24 C 0.822311050 0.460307470 0.715180810 C25 C 0.972180680 -0.092646330 0.605667040 C26 C 0.816589090 0.216307350 0.633524860 C27 C 1.024667970 -0.277447740 0.570147110 C28 C 0.880949700 -0.231661180 0.518128020 C29 C 0.979226280 -0.345021280 0.527075080 C30 C 0.829188070 -0.050207530 0.552935450 C31 C 0.970183960 0.400805230 0.764443980 C32 C 0.967110660 0.657134390 0.846083500 C33 C 0.870895010 0.523288410 0.758055650 C34 C 1.018099960 0.219347010 0.727942430 C35 C 0.868230290 0.772300490 0.837456200 C36 C 1.023821930 0.463347130 0.809598380 C37 C 0.815742970 0.957101740 0.872976110 C38 C 0.959461230 0.911315020 0.924995230 C39 C 0.861184640 1.024675120 0.916048170 C40 C 1.011222860 0.729861370 0.890187800 N3 N 1.016588740 -0.023694040 0.648673420 N4 N 0.823822260 0.703348370 0.794449850 O3 O 0.730346010 0.320775560 0.627341320 O4 O 1.110064950 0.358878440 0.815781950 H13 H 1.087259400 -0.107802220 0.653995640 H14 H 0.746350230 0.549399120 0.708824090 H15 H 1.100636970 -0.365730460 0.576840900 H16 H 0.846301020 -0.286546030 0.484209810 H17 H 1.020397440 -0.487580380 0.499955470 H18 H 0.753282640 0.041985950 0.547557990 H19 H 0.753151590 0.787456540 0.789127570 H20 H 1.094060780 0.130255370 0.734299150 H21 H 0.739773980 1.045384460 0.866282370 H22 H 0.994109900 0.966199720 0.958913460 H23 H 0.820013500 1.167234230 0.943167820 H24 H 1.087128310 0.637668060 0.895565280 #END data_-171.914_quin_opt_15_12720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 57.6681 _cell_length_b 7.0724 _cell_length_c 7.5329 _cell_angle_alpha 98.5994 _cell_angle_beta 90.3076 _cell_angle_gamma 74.6652 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150962470 -0.166394060 0.346832120 C2 C 0.191107470 -0.254470490 0.486283480 C3 C 0.150142290 -0.366029590 0.340660130 C4 C 0.131918100 -0.030367180 0.282334270 C5 C 0.189187600 -0.451081540 0.476210100 C6 C 0.171876850 -0.100287610 0.421319650 C7 C 0.207848010 -0.595548700 0.539311350 C8 C 0.230006050 -0.349210030 0.621397260 C9 C 0.227917400 -0.544264600 0.610733680 C10 C 0.211717780 -0.207001310 0.559508140 C11 C 0.111172840 -0.287818130 0.205405740 C12 C 0.071027840 -0.199741740 0.065954250 C13 C 0.111993020 -0.088182630 0.211577600 C14 C 0.130217190 -0.423845000 0.269903610 C15 C 0.072947710 -0.003130690 0.076027630 C16 C 0.090258440 -0.353924570 0.130918220 C17 C 0.054287320 0.141336460 0.012926370 C18 C 0.032129280 -0.105002250 -0.069159670 C19 C 0.034217920 0.090052330 -0.058496090 C20 C 0.050417550 -0.247210970 -0.007270540 N1 N 0.169121280 -0.500250030 0.404885710 N2 N 0.093014010 0.046037820 0.147352030 O1 O 0.172898930 0.072495390 0.427776170 O2 O 0.089236380 -0.526707650 0.124461430 H1 H 0.168123070 -0.641323140 0.399406240 H2 H 0.133270790 0.120864390 0.289535500 H3 H 0.206341010 -0.746539170 0.531459000 H4 H 0.245839000 -0.311197970 0.677678750 H5 H 0.242184870 -0.656802830 0.659001700 H6 H 0.212583130 -0.054847200 0.565096460 H7 H 0.094012230 0.187110950 0.152831630 H8 H 0.128864500 -0.575076570 0.262702370 H9 H 0.055794290 0.292326910 0.020778600 H10 H 0.016296330 -0.143014350 -0.125441300 H11 H 0.019950440 0.202590530 -0.106764230 H12 H 0.049552180 -0.399365070 -0.012858860 C21 C 0.362296280 1.150774590 1.210689120 C22 C 0.322148930 1.229895500 1.070255710 C23 C 0.361053680 0.951865230 1.201719810 C24 C 0.382306790 1.205523430 1.282745430 C25 C 0.322012430 1.029439100 1.065261540 C26 C 0.342527550 1.301685460 1.144119320 C27 C 0.302290760 0.964820950 0.993911770 C28 C 0.283151700 1.297321510 0.933481730 C29 C 0.283196160 1.097699710 0.929171380 C30 C 0.302486500 1.361273870 1.003502250 C31 C 0.399950590 0.867871310 1.337377060 C32 C 0.440097940 0.788750380 1.477810600 C33 C 0.401193190 1.066780660 1.346346510 C34 C 0.379940090 0.813122380 1.265320740 C35 C 0.440234430 0.989206790 1.482804780 C36 C 0.419719340 0.716960360 1.403946850 C37 C 0.459956090 1.053825010 1.554154560 C38 C 0.479095150 0.721324450 1.614584730 C39 C 0.479050690 0.920946250 1.618895080 C40 C 0.459760350 0.657372090 1.544564200 N3 N 0.341125640 0.898633090 1.130063190 N4 N 0.421121240 1.120012710 1.418003120 O3 O 0.343297770 1.475121840 1.150811230 O4 O 0.418949100 0.543524030 1.397255210 H13 H 0.340656480 0.756267600 1.124781030 H14 H 0.382533160 1.359227460 1.287117560 H15 H 0.302217810 0.810743530 0.990188190 H16 H 0.268062740 1.399760260 0.882287770 H17 H 0.268095910 1.046242670 0.874439550 H18 H 0.303198660 1.513854790 1.009487450 H19 H 0.421590390 1.262378300 1.423285160 H20 H 0.379713720 0.659418360 1.260948620 H21 H 0.460029060 1.207902360 1.557878260 H22 H 0.494184110 0.618885690 1.665778820 H23 H 0.494150960 0.972403200 1.673627030 H24 H 0.459048210 0.504791100 1.538579000 #END data_-171.901_quin_opt_15_183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 31.9051 _cell_length_b 7.0519 _cell_length_c 13.0012 _cell_angle_alpha 90.0 _cell_angle_beta 93.1856 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175588590 0.777683340 0.425394840 C2 C 0.097445130 0.748470630 0.425271660 C3 C 0.178232820 0.576816680 0.426141110 C4 C 0.212157060 0.885783090 0.425053050 C5 C 0.102237350 0.549030610 0.426066040 C6 C 0.134296770 0.874473520 0.424922320 C7 C 0.066454090 0.431911960 0.426396920 C8 C 0.021759720 0.710742520 0.425111420 C9 C 0.026877010 0.512615420 0.425914020 C10 C 0.056832660 0.826157210 0.424813900 C11 C 0.254098890 0.597850010 0.426167570 C12 C 0.332242370 0.627062700 0.426290820 C13 C 0.251454680 0.798716640 0.425421370 C14 C 0.217530450 0.489750230 0.426509320 C15 C 0.327450150 0.826502710 0.425496440 C16 C 0.295390740 0.501059790 0.426640050 C17 C 0.363233380 0.943621390 0.425165600 C18 C 0.407927770 0.664790810 0.426451170 C19 C 0.402810480 0.862917910 0.425648570 C20 C 0.372854820 0.549376120 0.426748690 N1 N 0.141791360 0.470439280 0.426514260 N2 N 0.287896170 0.905094020 0.425048180 O1 O 0.131394720 1.048776940 0.424263250 O2 O 0.298292790 0.326756370 0.427299300 H1 H 0.144438890 0.327826510 0.426865850 H2 H 0.208726750 1.039026450 0.424500770 H3 H 0.070198400 0.278701440 0.427008330 H4 H -0.009447550 0.771967280 0.424751790 H5 H -0.000477990 0.420978250 0.426145870 H6 H 0.054342200 0.979595440 0.424221350 H7 H 0.285248590 1.047706830 0.424696560 H8 H 0.220960760 0.336506870 0.427061600 H9 H 0.359489110 1.096831870 0.424554220 H10 H 0.439135060 0.603566040 0.426810860 H11 H 0.430165520 0.954555040 0.425416750 H12 H 0.375345310 0.395937860 0.427341200 C21 C 0.321948060 1.086132550 0.179282420 C22 C 0.400034420 1.056140870 0.177645300 C23 C 0.318990970 0.886041210 0.169874430 C24 C 0.285553620 1.194238830 0.184527680 C25 C 0.394931840 0.857502140 0.168264680 C26 C 0.363384720 1.182095480 0.183673600 C27 C 0.430527160 0.740412560 0.162645530 C28 C 0.475649880 1.017682240 0.175692770 C29 C 0.470224320 0.820357010 0.166362770 C30 C 0.440762080 1.133070380 0.181200500 C31 C 0.243169020 0.907840440 0.171240000 C32 C 0.165082650 0.937832120 0.172877050 C33 C 0.246126090 1.107931770 0.180647910 C34 C 0.279563430 0.799734140 0.165994770 C35 C 0.170185220 1.136470850 0.182257670 C36 C 0.201732330 0.811877490 0.166848850 C37 C 0.134589930 1.253560450 0.187876780 C38 C 0.089467200 0.976290770 0.174829480 C39 C 0.094892760 1.173616000 0.184159480 C40 C 0.124354990 0.860902630 0.169321740 N3 N 0.355261080 0.779657790 0.164673150 N4 N 0.209855960 1.214315160 0.185849230 O3 O 0.366558170 1.355717790 0.191845030 O4 O 0.198558880 0.638255190 0.158677250 H13 H 0.352391690 0.637577840 0.158176220 H14 H 0.289222380 1.346877750 0.191679130 H15 H 0.426544440 0.587818450 0.155438540 H16 H 0.506948050 1.078319250 0.178498580 H17 H 0.497432390 0.728745660 0.161997220 H18 H 0.443491480 1.285907940 0.188406510 H19 H 0.212725390 1.356395150 0.192346190 H20 H 0.275894670 0.647095210 0.158843330 H21 H 0.138572610 1.406154530 0.195083740 H22 H 0.058169000 0.915653750 0.172023600 H23 H 0.067684650 1.265227310 0.188524990 H24 H 0.121625570 0.708065040 0.162115770 #END data_-171.870_quin_opt_18_4771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 28.4178 _cell_length_b 12.4721 _cell_length_c 4.1183 _cell_angle_alpha 90.0 _cell_angle_beta 98.3331 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370298910 0.968908100 0.528452470 C2 C 0.448567860 0.972939340 0.318178950 C3 C 0.364663860 0.860979410 0.420817720 C4 C 0.335078720 1.017430570 0.680685550 C5 C 0.440781720 0.865248160 0.216542480 C6 C 0.413316530 1.030969790 0.481124940 C7 C 0.475086410 0.811697180 0.061262780 C8 C 0.524249500 0.971781190 0.109375620 C9 C 0.516153110 0.864713380 0.009256130 C10 C 0.490629470 1.024610180 0.261841680 C11 C 0.288590190 0.853113370 0.621145160 C12 C 0.210321210 0.849082140 0.831418510 C13 C 0.294225220 0.961042080 0.728779730 C14 C 0.323810360 0.804590870 0.468912230 C15 C 0.218107350 0.956773320 0.933054980 C16 C 0.245572550 0.791051660 0.668472840 C17 C 0.183802690 1.010324340 1.088334520 C18 C 0.134639570 0.850240330 1.040221520 C19 C 0.142735950 0.957308140 1.140341000 C20 C 0.168259590 0.797411340 0.887755450 N1 N 0.399774570 0.813356920 0.269770410 N2 N 0.259114480 1.008664540 0.879827200 O1 O 0.418820050 1.124775110 0.573048230 O2 O 0.240069000 0.697246380 0.576549060 H1 H 0.395032160 0.736476710 0.195782890 H2 H 0.340796840 1.100132430 0.759237850 H3 H 0.469041530 0.728952950 -0.016661640 H4 H 0.556593370 1.012301730 0.066960950 H5 H 0.542352100 0.822642560 -0.110562240 H6 H 0.495411910 1.107166230 0.342956680 H7 H 0.263856940 1.085544760 0.953814740 H8 H 0.318092240 0.721889020 0.390359930 H9 H 0.189847520 1.093068540 1.166258930 H10 H 0.102295670 0.809719800 1.082636010 H11 H 0.116536910 0.999378950 1.260159360 H12 H 0.163477140 0.714855270 0.806640610 C21 C 0.870299470 0.883208410 1.712140370 C22 C 0.948568830 0.879176990 2.078953480 C23 C 0.864664130 0.991136360 1.808510690 C24 C 0.835079230 0.834686370 1.489463440 C25 C 0.940782390 0.986867430 2.165023290 C26 C 0.913317470 0.821147050 1.845500850 C27 C 0.975087110 1.040417950 2.388916070 C28 C 1.024250850 0.880334940 2.439121980 C29 C 1.016154160 0.987402020 2.523054280 C30 C 0.990630780 0.827506410 2.219412210 C31 C 0.788590060 0.999002540 1.456034500 C32 C 0.710320670 1.003033950 1.089221500 C33 C 0.794225370 0.891074580 1.359664300 C34 C 0.823810280 1.047524610 1.678711240 C35 C 0.718107110 0.895343500 1.003151700 C36 C 0.745572040 1.061063930 1.322673820 C37 C 0.683802410 0.841792950 0.779259110 C38 C 0.634638650 1.001875960 0.729053300 C39 C 0.642735330 0.894808880 0.645121010 C40 C 0.668258710 1.054704490 0.948763080 N3 N 0.899774900 1.038758420 2.029782850 N4 N 0.759114580 0.843452550 1.138391940 O3 O 0.918821250 0.727342360 1.764579680 O4 O 0.740068230 1.154868560 1.403595420 H13 H 0.895032280 1.115638110 2.094289580 H14 H 0.840797580 0.751985080 1.422343070 H15 H 0.969042000 1.123161620 2.454755040 H16 H 1.056594980 0.839814600 2.546222990 H17 H 1.042353180 1.029472480 2.695273530 H18 H 0.995413440 0.744950930 2.147857750 H19 H 0.763857250 0.766572840 1.073885290 H20 H 0.818091930 1.130225900 1.745831610 H21 H 0.689847480 0.759049310 0.713420050 H22 H 0.602294480 1.042396290 0.621952400 H23 H 0.616536270 0.852738440 0.472901670 H24 H 0.663476030 1.137260000 1.020317340 #END data_-171.861_quin_opt_15_22091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3282 _cell_length_b 7.0697 _cell_length_c 17.7122 _cell_angle_alpha 90.0 _cell_angle_beta 59.1917 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.541638240 1.012036580 0.045107310 C2 C 0.622955310 0.980463840 -0.109575590 C3 C 0.538292560 0.811763450 0.050689200 C4 C 0.503879900 1.121000420 0.117347950 C5 C 0.617360620 0.781680660 -0.099758160 C6 C 0.584935600 1.107294120 -0.036823750 C7 C 0.654289860 0.663745310 -0.170413380 C8 C 0.701711850 0.940473900 -0.259352030 C9 C 0.695778390 0.743010430 -0.248897120 C10 C 0.665507840 1.056687510 -0.190109870 C11 C 0.459363700 0.835106610 0.200915710 C12 C 0.378046590 0.866679330 0.355598630 C13 C 0.462709340 1.035379720 0.195333830 C14 C 0.497122020 0.726142740 0.128675140 C15 C 0.383641280 1.065462510 0.345781200 C16 C 0.416066320 0.739849040 0.282846840 C17 C 0.346712050 1.183397880 0.416436350 C18 C 0.299290020 0.906669270 0.505375010 C19 C 0.305223490 1.104132750 0.494920100 C20 C 0.335494030 0.790455660 0.436132850 N1 N 0.575911270 0.704521550 -0.021315040 N2 N 0.425090610 1.142621590 0.267338130 O1 O 0.588474890 1.281063560 -0.042867240 O2 O 0.412526970 0.566079590 0.288890280 H1 H 0.572793560 0.562354070 -0.015768290 H2 H 0.507897240 1.273746960 0.110284670 H3 H 0.649926150 0.511041330 -0.162747350 H4 H 0.734415150 1.000570640 -0.321237770 H5 H 0.724012830 0.650754260 -0.302897470 H6 H 0.668560760 1.209657690 -0.195298720 H7 H 0.428208380 1.284789110 0.261791320 H8 H 0.493104680 0.573396200 0.135738420 H9 H 0.351075710 1.336101820 0.408770390 H10 H 0.266586690 0.846572520 0.567260760 H11 H 0.276988990 1.196388880 0.548920520 H12 H 0.332441100 0.637485460 0.441321770 #END data_-171.854_quin_opt_62_7214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 64.1842 _cell_length_b 6.6119 _cell_length_c 7.0608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667331950 0.699051900 0.505130940 C2 C 0.706195730 0.710309660 0.529728220 C3 C 0.666310470 0.699379090 0.705883390 C4 C 0.649006790 0.693554810 0.399316680 C5 C 0.704105860 0.710233080 0.729182510 C6 C 0.687704830 0.704596790 0.406052320 C7 C 0.722053260 0.715740610 0.844048810 C8 C 0.743849460 0.721394550 0.562972190 C9 C 0.741596400 0.721243290 0.761134560 C10 C 0.726257920 0.715937210 0.449766450 C11 C 0.628587940 0.688710400 0.689319190 C12 C 0.589724150 0.677452510 0.664721930 C13 C 0.629609410 0.688383080 0.488566760 C14 C 0.646913080 0.694207560 0.795133480 C15 C 0.591814020 0.677529080 0.465267640 C16 C 0.608215040 0.683165570 0.788397840 C17 C 0.573866640 0.672021490 0.350401320 C18 C 0.552070430 0.666367410 0.631477960 C19 C 0.554323490 0.666518670 0.433315580 C20 C 0.569661970 0.671824750 0.744683690 N1 N 0.684570660 0.704778890 0.809985660 N2 N 0.611349210 0.682983340 0.384464510 O1 O 0.688892860 0.704418600 0.231812270 O2 O 0.607027010 0.683343430 0.962637900 H1 H 0.683459740 0.705254960 0.952559480 H2 H 0.650488420 0.693465310 0.246078050 H3 H 0.720416580 0.715670890 0.997274000 H4 H 0.759263300 0.725717900 0.500001160 H5 H 0.755319100 0.725517450 0.851046600 H6 H 0.727271630 0.715795800 0.296387550 H7 H 0.612460150 0.682507340 0.241890650 H8 H 0.645431460 0.694297060 0.948372110 H9 H 0.575503290 0.672091140 0.197176170 H10 H 0.536656580 0.662043930 0.694449010 H11 H 0.540600770 0.662244440 0.343403590 H12 H 0.568648250 0.671966230 0.898062620 C21 C 0.379962030 0.685916510 0.267105390 C22 C 0.341134960 0.696458030 0.237875350 C23 C 0.381271540 0.685722790 0.066491000 C24 C 0.398134080 0.680804450 0.375096090 C25 C 0.343511500 0.696066460 0.038686780 C26 C 0.359447780 0.691406300 0.363746430 C27 C 0.325729650 0.700988930 -0.078310510 C28 C 0.303529430 0.706526930 0.200143060 C29 C 0.306067440 0.706114300 0.002265860 C30 C 0.320958160 0.701758810 0.315437710 C31 C 0.418967520 0.675258390 0.087551620 C32 C 0.457794600 0.664717000 0.116781640 C33 C 0.417658030 0.675452240 0.288165980 C34 C 0.400795490 0.680370370 -0.020439110 C35 C 0.455418060 0.665108580 0.315970210 C36 C 0.439481790 0.669768520 -0.009089450 C37 C 0.473199900 0.660186170 0.432967530 C38 C 0.495400130 0.654648310 0.154513930 C39 C 0.492862120 0.655060940 0.352391130 C40 C 0.477971400 0.659416430 0.039219280 N3 N 0.363162430 0.690889720 -0.039779820 N4 N 0.435767150 0.670285240 0.394436780 O3 O 0.358009660 0.691637110 0.537830630 O4 O 0.440919910 0.669538050 -0.183173660 H13 H 0.364475800 0.690293660 -0.182210950 H14 H 0.396432870 0.681184170 0.528145780 H15 H 0.327586560 0.700681580 -0.231327840 H16 H 0.288025290 0.710594480 0.261270480 H17 H 0.292473970 0.709822390 -0.089275600 H18 H 0.319724150 0.701928660 0.468683150 H19 H 0.434453760 0.670881250 0.536867950 H20 H 0.402496700 0.679990660 -0.173488800 H21 H 0.471343010 0.660493580 0.585984810 H22 H 0.510904270 0.650580890 0.093386490 H23 H 0.506455600 0.651352900 0.443932550 H24 H 0.479205420 0.659246500 -0.114026180 #END data_-171.840_quin_opt_33_5552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 13.6936 _cell_length_b 16.3335 _cell_length_c 7.0491 _cell_angle_alpha 90.0 _cell_angle_beta 111.6814 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093018140 0.880361000 0.438404280 C2 C 0.093075240 0.727512530 0.460964370 C3 C 0.086591680 0.883839230 0.634598510 C4 C 0.096050090 0.952683690 0.335752040 C5 C 0.086619170 0.735195280 0.655891100 C6 C 0.096614930 0.800535770 0.340817420 C7 C 0.083337500 0.664332480 0.767441480 C8 C 0.092907310 0.579396360 0.492082700 C9 C 0.086476610 0.587724380 0.685743110 C10 C 0.096113990 0.648856370 0.382116790 C11 C 0.086425310 1.032177220 0.619945360 C12 C 0.086368130 1.185025710 0.597385240 C13 C 0.092851700 1.028699010 0.423751100 C14 C 0.083393390 0.959854580 0.722597660 C15 C 0.092824200 1.177342970 0.402458510 C16 C 0.082828550 1.112002500 0.717532280 C17 C 0.096105840 1.248205720 0.290908070 C18 C 0.086535960 1.333141860 0.566266810 C19 C 0.092966660 1.324813840 0.372606400 C20 C 0.083329280 1.263681850 0.676232720 N1 N 0.083574920 0.811777280 0.735549020 N2 N 0.095868490 1.100761010 0.322800650 O1 O 0.102209080 0.796331610 0.170530350 O2 O 0.077234220 1.116206670 0.887819220 H1 H 0.079186380 0.815759210 0.875052190 H2 H 0.100949130 0.947269730 0.185948310 H3 H 0.078376130 0.670357200 0.917188850 H4 H 0.095293290 0.518968630 0.430004780 H5 H 0.083930280 0.533536020 0.773096310 H6 H 0.101050480 0.645281410 0.232229380 H7 H 0.100257060 1.096779000 0.183297450 H8 H 0.078494360 0.965268540 0.872401390 H9 H 0.101067170 1.242181080 0.141160720 H10 H 0.084149910 1.393569610 0.628344690 H11 H 0.095512950 1.379002280 0.285253220 H12 H 0.078392830 1.267256860 0.826120190 C21 C 0.840736160 -0.133648560 0.964969000 C22 C 0.835320750 0.019112540 0.984639020 C23 C 0.833277940 -0.137540220 1.160265700 C24 C 0.846792020 -0.205736370 0.864046400 C25 C 0.828082750 0.011020760 1.178830270 C26 C 0.842128320 -0.053637930 0.866417110 C27 C 0.821681650 0.081629650 1.288555670 C28 C 0.829641710 0.167123480 1.012783780 C29 C 0.822483620 0.158389440 1.205747050 C30 C 0.835968790 0.097914070 0.904658860 C31 C 0.838136130 -0.285810320 1.148179150 C32 C 0.843551620 -0.438571440 1.128509200 C33 C 0.845594430 -0.281918680 0.952882520 C34 C 0.832080240 -0.213722560 1.249101740 C35 C 0.850789610 -0.430479660 0.934317950 C36 C 0.836743940 -0.365821000 1.246731030 C37 C 0.857190750 -0.501088500 0.824592550 C38 C 0.849230760 -0.586582350 1.100364530 C39 C 0.856388850 -0.577848320 0.907401260 C40 C 0.842903680 -0.517372940 1.208489440 N3 N 0.827332190 -0.065708990 1.259562640 N4 N 0.851540140 -0.353749960 0.853585580 O3 O 0.848556890 -0.049075360 0.696871110 O4 O 0.830315540 -0.370383570 1.416277190 H13 H 0.821896020 -0.069986920 1.398150280 H14 H 0.852425630 -0.200007170 0.714913650 H15 H 0.816125860 0.075290750 1.437741920 H16 H 0.830195280 0.227666030 0.949839290 H17 H 0.817481270 0.212378910 1.291645980 H18 H 0.841618600 0.101804360 0.755404820 H19 H 0.856976270 -0.349471960 0.714997860 H20 H 0.826446630 -0.219451760 1.398234490 H21 H 0.862746570 -0.494749680 0.675406380 H22 H 0.848677260 -0.647124930 1.163309090 H23 H 0.861391230 -0.631837860 0.821502400 H24 H 0.837253830 -0.521263280 1.357743480 #END data_-171.791_quin_opt_20_3119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 31.9712 _cell_length_b 7.0585 _cell_length_c 12.9671 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 88.6894 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291768070 0.642626620 0.406386040 C2 C 0.369796200 0.607106500 0.407890190 C3 C 0.289362810 0.442139570 0.406943820 C4 C 0.255142290 0.753601570 0.405449720 C5 C 0.365246580 0.408217800 0.408357690 C6 C 0.332868390 0.735991380 0.406837270 C7 C 0.401097980 0.288296150 0.409353390 C8 C 0.445378990 0.563279030 0.409451130 C9 C 0.440503700 0.365728200 0.409896690 C10 C 0.410239260 0.681439850 0.408444230 C11 C 0.213614230 0.469305480 0.405625760 C12 C 0.135586080 0.504825570 0.404121550 C13 C 0.216019470 0.669792500 0.405067920 C14 C 0.250239980 0.358330500 0.406562120 C15 C 0.140135710 0.703714270 0.403654050 C16 C 0.172513880 0.375940690 0.405174570 C17 C 0.104284330 0.823635950 0.402658310 C18 C 0.060003300 0.548653050 0.402560500 C19 C 0.064878600 0.746203880 0.402114940 C20 C 0.095143030 0.430492230 0.403567400 N1 N 0.325860760 0.332894920 0.407835300 N2 N 0.179521500 0.779037130 0.404176470 O1 O 0.335561670 0.909916410 0.406373970 O2 O 0.169820610 0.202015650 0.405637690 H1 H 0.323379820 0.190618530 0.408398000 H2 H 0.258388120 0.906440300 0.405028550 H3 H 0.397540180 0.135514220 0.409710410 H4 H 0.476454260 0.621925910 0.409874510 H5 H 0.467912510 0.271950680 0.410693060 H6 H 0.412545750 0.834550500 0.408047800 H7 H 0.182002480 0.921313560 0.403613800 H8 H 0.246994150 0.205491770 0.406983290 H9 H 0.107842100 0.976417840 0.402301260 H10 H 0.028928030 0.490006160 0.402137060 H11 H 0.037469740 0.839981360 0.401318540 H12 H 0.092836520 0.277381550 0.403963870 C21 C 0.216845630 0.165587560 0.652550600 C22 C 0.294888700 0.183924140 0.654623110 C23 C 0.214542640 0.365999810 0.660920930 C24 C 0.180165050 0.062969090 0.647580030 C25 C 0.290440380 0.383205060 0.662957350 C26 C 0.257896690 0.063506880 0.648958210 C27 C 0.326351410 0.494919880 0.668250170 C28 C 0.370491150 0.211089760 0.656949380 C29 C 0.365716430 0.409106280 0.665237250 C30 C 0.335292510 0.100970330 0.651764710 C31 C 0.138783890 0.355511600 0.659095300 C32 C 0.060740800 0.337175030 0.657022860 C33 C 0.141086870 0.155099360 0.650725040 C34 C 0.175464440 0.458130110 0.664065840 C35 C 0.065189130 0.137894110 0.648688620 C36 C 0.097732810 0.457592310 0.662687650 C37 C 0.029278120 0.026179250 0.643395840 C38 C -0.014861630 0.310009380 0.654696700 C39 C -0.010086910 0.111992870 0.646408820 C40 C 0.020337010 0.420128810 0.659881370 N3 N 0.251094330 0.466915510 0.665855380 N4 N 0.104535150 0.054183690 0.645790550 O3 O 0.260501260 -0.110484570 0.641691730 O4 O 0.095128230 0.631583750 0.669954310 H13 H 0.248686910 0.609335470 0.671609490 H14 H 0.183332750 -0.090124910 0.641230810 H15 H 0.322871430 0.648016720 0.674652860 H16 H 0.401535480 0.145824110 0.654686740 H17 H 0.393172040 0.496607640 0.669342610 H18 H 0.337520980 -0.052182790 0.645354820 H19 H 0.106942610 -0.088236310 0.640036420 H20 H 0.172296740 0.611224100 0.670415060 H21 H 0.032758060 -0.126917540 0.636993180 H22 H -0.045905980 0.375275040 0.656959400 H23 H -0.037542570 0.024491550 0.642303500 H24 H 0.018108510 0.573281970 0.666291220 #END data_-171.780_quin_opt_14_10237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2145 _cell_length_b 28.5812 _cell_length_c 7.987 _cell_angle_alpha 90.7553 _cell_angle_beta 51.5531 _cell_angle_gamma 87.578 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112416900 0.507620690 0.661542800 C2 C 0.031674720 0.430213050 0.587740430 C3 C -0.093300070 0.512145590 0.858043580 C4 C 0.247750110 0.542943650 0.605374290 C5 C -0.171210040 0.436868580 0.785624950 C6 C 0.185641040 0.465659190 0.514678710 C7 C -0.315317760 0.402402720 0.851530180 C8 C -0.056219900 0.355315310 0.525400120 C9 C -0.257546510 0.362283850 0.722434900 C10 C 0.085649070 0.389096560 0.460178240 C11 C -0.022398650 0.587344120 0.936854340 C12 C 0.058343470 0.664751790 1.010656680 C13 C 0.183318270 0.582819240 0.740353540 C14 C -0.157731850 0.552021170 0.993022940 C15 C 0.261228240 0.658096260 0.812772160 C16 C -0.095622770 0.629305640 1.083718520 C17 C 0.405335940 0.692562100 0.746866840 C18 C 0.146238030 0.739649530 1.072996870 C19 C 0.347564640 0.732681000 0.875962090 C20 C 0.004369060 0.705868280 1.138218750 N1 N -0.226797270 0.476939570 0.912686180 N2 N 0.316815480 0.618025280 0.685711030 O1 O 0.363766610 0.461126950 0.343381190 O2 O -0.273748470 0.633837910 1.255015890 H1 H -0.372235300 0.480884240 1.053378170 H2 H 0.403765220 0.538090820 0.453598960 H3 H -0.471134490 0.407578240 1.003626840 H4 H -0.013164560 0.323705880 0.425911810 H5 H -0.369865430 0.335950450 0.774867340 H6 H 0.242501830 0.385168330 0.309481930 H7 H 0.462253550 0.614080570 0.545018970 H8 H -0.313746960 0.556874000 1.144798270 H9 H 0.561152630 0.687386630 0.594770250 H10 H 0.103182640 0.771258990 1.172485150 H11 H 0.459883520 0.759014440 0.823529710 H12 H -0.152483680 0.709796530 1.288915150 C21 C 0.605376100 0.013729630 0.126235720 C22 C 0.718006350 -0.065168560 0.166545530 C23 C 0.800325510 0.014208310 -0.081285450 C24 C 0.459644640 0.051667100 0.203771320 C25 C 0.909284220 -0.062506110 -0.041408510 C26 C 0.554389340 -0.026741900 0.262158350 C27 C 1.063015620 -0.099760030 -0.128897770 C28 C 0.836321480 -0.141700680 0.195890540 C29 C 1.025967590 -0.138694960 -0.011004580 C30 C 0.685054150 -0.105174420 0.282300860 C31 C 0.698095070 0.090706440 -0.128002290 C32 C 0.585464870 0.169604670 -0.168312070 C33 C 0.503145710 0.090227790 0.079518910 C34 C 0.843826500 0.052768990 -0.205537970 C35 C 0.394187000 0.166942210 0.039641970 C36 C 0.749081790 0.131178000 -0.263924990 C37 C 0.240455630 0.204196110 0.127131310 C38 C 0.467149830 0.246136800 -0.197656970 C39 C 0.277503720 0.243131070 0.009238150 C40 C 0.618417160 0.209610530 -0.284067300 N3 N 0.944255290 -0.023576180 -0.157145660 N4 N 0.359215900 0.128012300 0.155379050 O3 O 0.385864690 -0.027769880 0.442773700 O4 O 0.917606590 0.132206010 -0.444540210 H13 H 1.081692480 -0.022493620 -0.305321150 H14 H 0.312449460 0.049884740 0.363377120 H15 H 1.209889240 -0.097651290 -0.288704470 H16 H 0.809492940 -0.172425620 0.286398690 H17 H 1.145538010 -0.167202140 -0.080059440 H18 H 0.536623750 -0.106017000 0.441227620 H19 H 0.221778690 0.126929690 0.303554580 H20 H 0.991021670 0.054551360 -0.365143760 H21 H 0.093582030 0.202087420 0.286937950 H22 H 0.493978420 0.276861760 -0.288165100 H23 H 0.157933320 0.271638300 0.078292950 H24 H 0.766847530 0.210453130 -0.442994130 #END data_-171.771_quin_opt_14_3082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.0632 _cell_length_b 12.8605 _cell_length_c 16.6385 _cell_angle_alpha 90.0 _cell_angle_beta 105.5936 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.062482730 0.123371900 1.068053740 C2 C 1.186479720 0.119968620 1.223721480 C3 C 1.260425510 0.124859980 1.063780680 C4 C 0.909893240 0.124269560 0.994738260 C5 C 1.380390780 0.121593410 1.215169170 C6 C 1.015620100 0.120815480 1.149757630 C7 C 1.541058630 0.120746520 1.286963580 C8 C 1.316021920 0.116660320 1.374534610 C9 C 1.508224410 0.118303350 1.365329580 C10 C 1.157922370 0.117515490 1.304164010 C11 C 1.147377480 0.128092850 0.912678670 C12 C 1.023380480 0.131496200 0.757010890 C13 C 0.949434700 0.126604840 0.916951710 C14 C 1.299966960 0.127195160 0.985994100 C15 C 0.829469430 0.129871410 0.765563210 C16 C 1.194240110 0.130649240 0.830974720 C17 C 0.668801590 0.130718340 0.693768860 C18 C 0.893838300 0.134804610 0.606197790 C19 C 0.701635810 0.133161580 0.615402830 C20 C 1.051937840 0.133949440 0.676568400 N1 N 1.411137200 0.123994090 1.136837100 N2 N 0.798723000 0.127470700 0.843895220 O1 O 0.844590190 0.119486410 1.154674100 O2 O 1.365270020 0.131978490 0.826058260 H1 H 1.550735660 0.124904080 1.132259800 H2 H 0.760594240 0.123090560 1.000811680 H3 H 1.689945540 0.121998570 1.280268510 H4 H 1.292546650 0.114762620 1.436340280 H5 H 1.633155580 0.117641180 1.420222460 H6 H 1.007287640 0.116335810 1.308363440 H7 H 0.659124550 0.126560670 0.848472610 H8 H 1.449265960 0.128374150 0.979920680 H9 H 0.519914670 0.129466320 0.700463840 H10 H 0.917313560 0.136702370 0.544392100 H11 H 0.576704630 0.133823780 0.560509870 H12 H 1.202572570 0.135129080 0.672368910 C21 C 0.040252800 0.868268920 0.227944790 C22 C -0.085620420 0.864236230 0.072350030 C23 C -0.156937170 0.876081400 0.232573970 C24 C 0.193404550 0.866617850 0.301056480 C25 C -0.278735270 0.872088470 0.081257050 C26 C 0.085740110 0.861865110 0.146080280 C27 C -0.439908760 0.874180930 0.009680570 C28 C -0.216937870 0.860765350 -0.078378380 C29 C -0.408341980 0.868576890 -0.068820630 C30 C -0.058348580 0.858661520 -0.008221430 C31 C -0.042027140 0.880396220 0.383613790 C32 C 0.083846070 0.884428840 0.539208580 C33 C 0.155162820 0.872583660 0.378984640 C34 C -0.195178880 0.882047320 0.310502160 C35 C 0.276960920 0.876576590 0.530301560 C36 C -0.087514440 0.886800060 0.465478350 C37 C 0.438134400 0.874484100 0.601877990 C38 C 0.215163500 0.887899610 0.689936960 C39 C 0.406567610 0.880088070 0.680379210 C40 C 0.056574210 0.890003440 0.619780020 N3 N -0.308218600 0.877637730 0.159719590 N4 N 0.306444260 0.871027370 0.451839070 O3 O 0.256102650 0.855055560 0.140854610 O4 O -0.257877010 0.893609440 0.470704030 H13 H -0.447239880 0.883417100 0.164543000 H14 H 0.342090770 0.860543220 0.294712520 H15 H -0.588182560 0.880216210 0.016648130 H16 H -0.194455350 0.856425770 -0.140285920 H17 H -0.533648800 0.870285560 -0.123544210 H18 H 0.091701910 0.852684000 -0.012693530 H19 H 0.445465540 0.865248040 0.447015580 H20 H -0.343865100 0.888121960 0.316846110 H21 H 0.586408200 0.868448790 0.594910510 H22 H 0.192680970 0.892239120 0.751844530 H23 H 0.531874430 0.878379380 0.735102880 H24 H -0.093476270 0.895981000 0.624252170 #END data_-171.771_quin_opt_14_7831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 28.6762 _cell_length_b 12.8605 _cell_length_c 7.0632 _cell_angle_alpha 90.0 _cell_angle_beta 146.0227 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337320780 0.517292680 -0.253335690 C2 C 0.492988500 0.513889290 0.245338130 C3 C 0.333047740 0.518780880 -0.468370600 C4 C 0.264005300 0.518190330 -0.394008100 C5 C 0.484436210 0.515514200 0.017217920 C6 C 0.419024650 0.514736130 0.120342350 C7 C 0.556230610 0.514667330 0.143727690 C8 C 0.643801600 0.510580880 0.719048270 C9 C 0.634596590 0.512224040 0.490025770 C10 C 0.573431000 0.511436040 0.595665420 C11 C 0.181945760 0.522013870 -0.959730420 C12 C 0.026278020 0.525417330 -1.458404350 C13 C 0.186218780 0.520525740 -0.744695620 C14 C 0.255261190 0.521116180 -0.819058220 C15 C 0.034830310 0.523792420 -1.230284140 C16 C 0.100241840 0.524570390 -1.333408670 C17 C -0.036964040 0.524639330 -1.356793700 C18 C -0.124535060 0.528725840 -1.932114390 C19 C -0.115330050 0.527082690 -1.703091890 C20 C -0.054164450 0.527870690 -1.808731540 N1 N 0.406104160 0.517915000 -0.326856620 N2 N 0.113162300 0.521391590 -0.886209820 O1 O 0.423941090 0.513406950 0.311038010 O2 O 0.095325400 0.525899740 -1.524104340 H1 H 0.401526880 0.518825080 -0.484764200 H2 H 0.270078700 0.517011240 -0.220415510 H3 H 0.549535570 0.515919480 -0.031939390 H4 H 0.705607240 0.508683100 0.989746080 H5 H 0.689489460 0.511561880 0.584666100 H6 H 0.577630410 0.510256260 0.763097810 H7 H 0.117739670 0.520481470 -0.728301920 H8 H 0.249187790 0.522295270 -0.992650810 H9 H -0.030269080 0.523387210 -1.181126940 H10 H -0.186340730 0.530623700 -2.202812310 H11 H -0.170223000 0.527744880 -1.797732540 H12 H -0.058363930 0.529050430 -1.976164140 C21 C -0.133614490 0.764989720 -1.326487440 C22 C -0.289209230 0.760957030 -1.822993260 C23 C -0.128985360 0.772802060 -1.110780960 C24 C -0.060502780 0.763338720 -1.187192350 C25 C -0.280302260 0.768809130 -1.594250530 C26 C -0.215478950 0.758586000 -1.699432650 C27 C -0.351878760 0.770901510 -1.719383080 C28 C -0.439937610 0.757486140 -2.294589440 C29 C -0.430379920 0.765297540 -2.064954540 C30 C -0.369780650 0.755382390 -2.172550830 C31 C 0.022054440 0.777116880 -0.621531700 C32 C 0.177649210 0.781149500 -0.125025750 C33 C 0.017425340 0.769304470 -0.837238060 C34 C -0.051057210 0.778767920 -0.760826590 C35 C 0.168742240 0.773297400 -0.353768480 C36 C 0.103918950 0.783520640 -0.248586290 C37 C 0.240318690 0.771204980 -0.228636130 C38 C 0.328377570 0.784620280 0.346570360 C39 C 0.318819880 0.776808890 0.116935450 C40 C 0.258220600 0.786724040 0.224531750 N3 N -0.201839760 0.774358330 -1.250917140 N4 N 0.090279790 0.767748250 -0.697101670 O3 O -0.220704570 0.751776570 -1.890697710 O4 O 0.109144580 0.790329890 -0.057321180 H13 H -0.197016390 0.780137590 -1.092602360 H14 H -0.066846700 0.757264200 -1.361254230 H15 H -0.344911240 0.776936680 -1.543239170 H16 H -0.501845120 0.753146620 -2.564702040 H17 H -0.485103520 0.767006150 -2.158542130 H18 H -0.374252710 0.749404980 -2.340489580 H19 H 0.085456340 0.761969010 -0.855416770 H20 H -0.044713300 0.784842440 -0.586764710 H21 H 0.233351250 0.765169790 -0.404779720 H22 H 0.390285110 0.788959740 0.616683090 H23 H 0.373543560 0.775100250 0.210523380 H24 H 0.262692720 0.792701490 0.392470690 #END data_-171.765_quin_opt_14_6805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 16.2737 _cell_length_b 12.9817 _cell_length_c 7.0532 _cell_angle_alpha 90.0 _cell_angle_beta 79.1723 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862601620 0.646983520 0.561070810 C2 C 0.706542630 0.646366330 0.601949610 C3 C 0.867238310 0.644620170 0.358196850 C4 C 0.935935430 0.648439970 0.636197180 C5 C 0.715469010 0.643980300 0.398576700 C6 C 0.780496260 0.647977800 0.694695700 C7 C 0.643675620 0.642466440 0.313741760 C8 C 0.555365730 0.645732740 0.632121730 C9 C 0.564944580 0.643351270 0.429768580 C10 C 0.625734720 0.647194810 0.715893790 C11 C 1.018730940 0.645252890 0.311188990 C12 C 1.174789960 0.645870010 0.270310170 C13 C 1.014094270 0.647616170 0.514062920 C14 C 0.945397180 0.643796480 0.236062570 C15 C 1.165863580 0.648256040 0.473683070 C16 C 1.100836350 0.644258650 0.177564050 C17 C 1.237656910 0.649769870 0.558518060 C18 C 1.325966830 0.646503500 0.240138070 C19 C 1.316387980 0.648884970 0.442491220 C20 C 1.255597840 0.645041430 0.156366010 N1 N 0.794161890 0.643147190 0.284677620 N2 N 1.087170750 0.649089190 0.587582100 O1 O 0.775260660 0.650036190 0.871285000 O2 O 1.106071950 0.642200090 0.000974740 H1 H 0.798998810 0.641652460 0.139940940 H2 H 0.929576940 0.650216840 0.792239380 H3 H 0.650658410 0.640632730 0.157453640 H4 H 0.493276610 0.646389670 0.721204540 H5 H 0.510055670 0.642197950 0.362813580 H6 H 0.621254510 0.649019590 0.871286160 H7 H 1.082333750 0.650583960 0.732318860 H8 H 0.951755670 0.642019610 0.080020370 H9 H 1.230674200 0.651603550 0.714806100 H10 H 1.388055980 0.645846500 0.151055220 H11 H 1.371276970 0.650038260 0.509446140 H12 H 1.260078100 0.643216690 0.000973590 C21 C 0.144431560 0.393730600 0.566399030 C22 C 0.300439200 0.395449010 0.526883600 C23 C 0.139422580 0.402372790 0.768804740 C24 C 0.071296790 0.388804220 0.490837610 C25 C 0.291143060 0.404063980 0.729747140 C26 C 0.226717720 0.389806600 0.433728700 C27 C 0.362720700 0.409328210 0.814988830 C28 C 0.451548950 0.397444560 0.498020200 C29 C 0.441602750 0.406013100 0.699859530 C30 C 0.381392540 0.392287080 0.413847700 C31 C -0.012033670 0.400900540 0.814486280 C32 C -0.168041340 0.399182200 0.854001720 C33 C -0.007024720 0.392258420 0.612080580 C34 C 0.061101040 0.405826880 0.890047750 C35 C -0.158745200 0.390567230 0.651138180 C36 C -0.094319890 0.404824510 0.947156660 C37 C -0.230322790 0.385303040 0.565896440 C38 C -0.319151070 0.397186750 0.882865090 C39 C -0.309204870 0.388618220 0.681025760 C40 C -0.248994660 0.402344240 0.967037590 N3 N 0.212303110 0.407261410 0.842756370 N4 N -0.079905310 0.387369760 0.538129010 O3 O 0.232276410 0.382301170 0.257557810 O4 O -0.099878580 0.412330110 1.123327540 H13 H 0.207202000 0.413212650 0.987165570 H14 H 0.077939330 0.382240480 0.335176160 H15 H 0.355453860 0.415946870 0.970884410 H16 H 0.513752660 0.394946730 0.409638760 H17 H 0.496322860 0.410099350 0.767124120 H18 H 0.386157170 0.385667190 0.258823810 H19 H -0.074804110 0.381418490 0.393719740 H20 H 0.054458500 0.412390630 1.045709200 H21 H -0.223056030 0.378684410 0.410000940 H22 H -0.381354810 0.399684650 0.971246550 H23 H -0.363925060 0.384532000 0.613761250 H24 H -0.253759340 0.408964090 1.122061530 #END data_-171.762_quin_opt_14_3370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,1/2-y,1/2+z _cell_length_a 385.9766 _cell_length_b 7.0745 _cell_length_c 13.074 _cell_angle_alpha 90.0 _cell_angle_beta 110.7177 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.988079340 0.794307220 0.332628700 C2 C 0.981153610 0.805605470 0.260306380 C3 C 0.988113250 0.994876420 0.333420760 C4 C 0.991414220 0.695012780 0.367300350 C5 C 0.981378420 1.005243940 0.263043900 C6 C 0.984531140 0.688553330 0.295327830 C7 C 0.978103980 1.113694910 0.229069610 C8 C 0.974436510 0.825939270 0.190258290 C9 C 0.974691290 1.024344870 0.193294180 C10 C 0.977646510 0.719023420 0.223533790 C11 C 0.994830100 0.991200880 0.403696940 C12 C 1.001755840 0.979902650 0.476019200 C13 C 0.994796190 0.790631710 0.402904820 C14 C 0.991495230 1.090495350 0.369025350 C15 C 1.001531030 0.780264180 0.473281690 C16 C 0.998378310 1.096954810 0.440997870 C17 C 1.004805460 0.671813180 0.507255910 C18 C 1.008472940 0.959568840 0.546067180 C19 C 1.008218150 0.761163240 0.543031290 C20 C 1.005262940 1.066484700 0.512791670 N1 N 0.984791220 1.092485670 0.298842570 N2 N 0.998118220 0.693022480 0.437483070 O1 O 0.984448110 0.514369630 0.294089960 O2 O 0.998461330 1.271138510 0.442235570 H1 H 0.984883630 1.235059850 0.300298330 H2 H 0.991263590 0.541675100 0.365371140 H3 H 0.978282230 1.267072220 0.231229620 H4 H 0.971743120 0.757885910 0.162016460 H5 H 0.972186070 1.109346070 0.167334030 H6 H 0.977579110 0.565705000 0.222516040 H7 H 0.998025810 0.550448250 0.436027310 H8 H 0.991645850 1.243833030 0.370954550 H9 H 1.004627210 0.518435920 0.505095910 H10 H 1.011166330 1.027622230 0.574308950 H11 H 1.010723380 0.676162100 0.568991440 H12 H 1.005330340 1.219803150 0.513809480 C21 C -0.005122540 0.151980870 0.150485750 C22 C 0.001801460 0.165650040 0.223773710 C23 C -0.005183860 0.352034460 0.157505920 C24 C -0.008443760 0.051787730 0.111692440 C25 C 0.001549370 0.364702670 0.228797530 C26 C -0.001559990 0.047721150 0.183935270 C27 C 0.004808900 0.474014760 0.267245810 C28 C 0.008515600 0.188270140 0.295123960 C29 C 0.008233710 0.386080950 0.299799050 C30 C 0.005320300 0.080507630 0.257439050 C31 C -0.011900020 0.346057670 0.086577380 C32 C -0.018824020 0.332388520 0.013289470 C33 C -0.011838700 0.146004100 0.079557260 C34 C -0.008578810 0.446250850 0.125370620 C35 C -0.018571930 0.133335890 0.008265650 C36 C -0.015462580 0.450317430 0.053127790 C37 C -0.021831460 0.024023760 -0.030182570 C38 C -0.025538170 0.309768400 -0.058060670 C39 C -0.025256280 0.111957580 -0.062735750 C40 C -0.022342860 0.417530900 -0.020375760 N3 N -0.001875260 0.450537100 0.196138990 N4 N -0.015147300 0.047501490 0.040924130 O3 O -0.001453170 -0.125994880 0.178392730 O4 O -0.015569400 0.624033450 0.058670510 H13 H -0.001987130 0.592745830 0.200232030 H14 H -0.008272190 -0.101115470 0.107658470 H15 H 0.004609700 0.626939930 0.271048220 H16 H 0.011218220 0.121326620 0.320918710 H17 H 0.010727260 0.471739840 0.329261260 H18 H 0.005408640 -0.072399390 0.252488210 H19 H -0.015035430 -0.094707280 0.036831090 H20 H -0.008750370 0.599154050 0.129404600 H21 H -0.021632260 -0.128901370 -0.033984980 H22 H -0.028240790 0.376711920 -0.083855360 H23 H -0.027749820 0.026298740 -0.092197970 H24 H -0.022431210 0.570437960 -0.015424970 #END data_-171.750_quin_opt_15_1113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 57.7037 _cell_length_b 7.0724 _cell_length_c 8.136 _cell_angle_alpha 91.7687 _cell_angle_beta 71.6648 _cell_angle_gamma 110.0251 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141775280 1.386201330 0.999163480 C2 C 0.181684760 1.499075920 0.736483200 C3 C 0.141821610 1.587033880 1.001583380 C4 C 0.122437390 1.237618560 1.125066990 C5 C 0.180637120 1.696194860 0.746186750 C6 C 0.162088090 1.332066330 0.863961640 C7 C 0.199631160 1.853063830 0.622581740 C8 C 0.220392290 1.617930630 0.481693920 C9 C 0.219172280 1.813377610 0.492539480 C10 C 0.201775550 1.463559280 0.602891920 C11 C 0.103107140 1.484823910 1.256263100 C12 C 0.063197660 1.371949350 1.518943500 C13 C 0.103060810 1.283991390 1.253843320 C14 C 0.122445010 1.633406660 1.130359650 C15 C 0.064245300 1.174830410 1.509239950 C16 C 0.082794310 1.538958900 1.391464990 C17 C 0.045251280 1.017961460 1.632844910 C18 C 0.024490160 1.253094700 1.773732830 C19 C 0.025710160 1.057647710 1.762887280 C20 C 0.043106900 1.407466040 1.652534840 N1 N 0.161088900 1.733752080 0.876194750 N2 N 0.083793500 1.137273180 1.379232000 O1 O 0.162355060 1.158435350 0.859818020 O2 O 0.082527370 1.712589950 1.395608790 H1 H 0.160702160 1.875438070 0.880326800 H2 H 0.123123360 1.085916330 1.118507420 H3 H 0.198794550 2.004424710 0.630247650 H4 H 0.235819440 1.589087730 0.379087180 H5 H 0.233702580 1.935418520 0.397954040 H6 H 0.201975970 1.310638890 0.599447800 H7 H 0.084180260 0.995587170 1.375099790 H8 H 0.121759040 1.785108890 1.136919210 H9 H 0.046087880 0.866600590 1.625179160 H10 H 0.009063010 1.281937620 1.876339700 H11 H 0.011179850 0.935606820 1.857472890 H12 H 0.042906460 1.560386410 1.655979010 C21 C 0.355234440 0.651680290 0.511042920 C22 C 0.315293350 0.568336840 0.772981310 C23 C 0.356123860 0.854585030 0.507938570 C24 C 0.374149830 0.597104040 0.385818800 C25 C 0.317274760 0.772893860 0.762615640 C26 C 0.334385260 0.496396410 0.646247200 C27 C 0.298746620 0.837558530 0.885516230 C28 C 0.276598830 0.496999490 1.027019240 C29 C 0.278747230 0.700717000 1.015518790 C30 C 0.294756060 0.432990340 0.906513720 C31 C 0.394902870 0.942815580 0.253953980 C32 C 0.434843960 1.026159040 -0.007984520 C33 C 0.394013440 0.739910850 0.257058220 C34 C 0.375987490 0.997391910 0.379178050 C35 C 0.432862550 0.821602020 0.002381150 C36 C 0.415752060 1.098099540 0.118749650 C37 C 0.451390670 0.756937270 -0.120519380 C38 C 0.473538460 1.097496330 -0.262022510 C39 C 0.471390050 0.893778810 -0.250522060 C40 C 0.455381220 1.161505480 -0.141516990 N3 N 0.337271400 0.907620320 0.632654710 N4 N 0.412865930 0.686875640 0.132342020 O3 O 0.333304990 0.319455620 0.650979840 O4 O 0.416832310 1.275040270 0.114016840 H13 H 0.338324020 1.052865530 0.628043940 H14 H 0.372746960 0.440265940 0.392888880 H15 H 0.300300690 0.994789930 0.877342190 H16 H 0.260821500 0.391482310 1.129586150 H17 H 0.264582820 0.752249110 1.109558470 H18 H 0.293839820 0.277328160 0.910476950 H19 H 0.411813290 0.541630350 0.136952960 H20 H 0.377390360 1.154230010 0.372107980 H21 H 0.449836610 0.599705960 -0.112345510 H22 H 0.489315780 1.203013510 -0.364589530 H23 H 0.485554480 0.842246790 -0.344561910 H24 H 0.456297490 1.317167740 -0.145480270 #END data_-171.739_quin_opt_18_7585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 24.1375 _cell_length_b 8.5635 _cell_length_c 7.0975 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503526240 0.742344220 0.093255510 C2 C 0.425061330 0.933053900 0.084630570 C3 C 0.504522640 0.745312720 -0.106613990 C4 C 0.541040590 0.648748240 0.190931220 C5 C 0.428202150 0.930699660 -0.114385870 C6 C 0.462984830 0.837873300 0.199982520 C7 C 0.391417030 1.022864730 -0.221206810 C8 C 0.349015280 1.118287760 0.066925700 C9 C 0.352487780 1.115071360 -0.130874090 C10 C 0.385064460 1.027891410 0.172240380 C11 C 0.580685380 0.560634440 -0.105500740 C12 C 0.659150280 0.369924650 -0.096875820 C13 C 0.579688970 0.557665830 0.094368740 C14 C 0.543171070 0.654230400 -0.203176480 C15 C 0.656009470 0.372278890 0.102140620 C16 C 0.621226830 0.465105330 -0.212227770 C17 C 0.692794550 0.280113840 0.208961590 C18 C 0.735196280 0.184690700 -0.079170950 C19 C 0.731723780 0.187907100 0.118628850 C20 C 0.699147100 0.275087050 -0.184485630 N1 N 0.467135660 0.838479730 -0.202616800 N2 N 0.617075990 0.464498790 0.190371520 O1 O 0.461515680 0.836779980 0.373579300 O2 O 0.622695920 0.466198450 -0.385824570 H1 H 0.468681430 0.838918670 -0.344712770 H2 H 0.538858030 0.649884100 0.343780590 H3 H 0.393892420 1.020902700 -0.374108370 H4 H 0.318294450 1.191093520 0.135762910 H5 H 0.324360360 1.185657960 -0.214619890 H6 H 0.383840120 1.026787170 0.325040510 H7 H 0.615530190 0.464059990 0.332467540 H8 H 0.545353630 0.653094540 -0.356025840 H9 H 0.690319180 0.282075740 0.361863100 H10 H 0.765917110 0.111884820 -0.148008180 H11 H 0.759851230 0.117320370 0.202374590 H12 H 0.700371480 0.276191270 -0.337285790 C21 C 0.003526240 0.762663990 0.406744400 C22 C -0.074938670 0.571954320 0.415369350 C23 C 0.004522640 0.759695510 0.606613910 C24 C 0.041040590 0.856259970 0.309068690 C25 C -0.071797850 0.574308570 0.614385800 C26 C -0.037015180 0.667134900 0.300017400 C27 C -0.108582970 0.482143500 0.721206740 C28 C -0.150984720 0.386720460 0.433074230 C29 C -0.147512220 0.389936870 0.630874020 C30 C -0.114935550 0.477116800 0.327759540 C31 C 0.080685380 0.944373790 0.605500650 C32 C 0.159150280 1.135083570 0.596875720 C33 C 0.079688960 0.947342380 0.405631170 C34 C 0.043171070 0.850777830 0.703176390 C35 C 0.156009460 1.132729320 0.397859280 C36 C 0.121226830 1.039902900 0.712227680 C37 C 0.192794540 1.224894360 0.291038300 C38 C 0.235196280 1.320317520 0.579170840 C39 C 0.231723780 1.317101110 0.381371050 C40 C 0.199147110 1.229921180 0.684485520 N3 N -0.032864340 0.666528500 0.702616720 N4 N 0.117075990 1.040509410 0.309628390 O3 O -0.038484330 0.668228210 0.126420620 O4 O 0.122695930 1.038809790 0.885824480 H13 H -0.031318570 0.666089570 0.844712690 H14 H 0.038858020 0.855124100 0.156219330 H15 H -0.106107580 0.484105550 0.874108300 H16 H -0.181705560 0.313914690 0.364237020 H17 H -0.175639640 0.319350280 0.714619830 H18 H -0.116159880 0.478221030 0.174959420 H19 H 0.115530180 1.040948210 0.167532360 H20 H 0.045353640 0.851913700 0.856025760 H21 H 0.190319180 1.222932450 0.138136800 H22 H 0.265917110 1.393123400 0.648008070 H23 H 0.259851230 1.387687830 0.297625300 H24 H 0.200371480 1.228816970 0.837285680 #END data_-171.739_quin_opt_18_3062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 25.6116 _cell_length_b 7.0975 _cell_length_c 8.5635 _cell_angle_alpha 90.0 _cell_angle_beta 70.4663 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669314530 0.152819690 0.022555400 C2 C 0.590849640 0.161445940 0.291729890 C3 C 0.670311070 0.352689320 0.024526900 C4 C 0.706828810 0.055143290 -0.108554610 C5 C 0.593990580 0.360462470 0.286234250 C6 C 0.628773050 0.046093280 0.158626180 C7 C 0.557205540 0.467284090 0.415184090 C8 C 0.514803610 0.179152080 0.553009690 C9 C 0.518276240 0.376951950 0.546320200 C10 C 0.550852710 0.073836720 0.426564510 C11 C 0.746473800 0.351574810 -0.236314050 C12 C 0.824938680 0.342948580 -0.505488650 C13 C 0.745477250 0.151705200 -0.238285650 C14 C 0.708959560 0.449251240 -0.105204100 C15 C 0.821797740 0.143932050 -0.499993000 C16 C 0.787015320 0.458301250 -0.372384890 C17 C 0.858582750 0.037110390 -0.628942780 C18 C 0.900984670 0.325242440 -0.766768480 C19 C 0.897512040 0.127442560 -0.760079000 C20 C 0.864935560 0.430557790 -0.640323300 N1 N 0.632924150 0.448692810 0.155080580 N2 N 0.782864210 0.055701740 -0.368839400 O1 O 0.627303790 -0.127503600 0.159002520 O2 O 0.788484520 0.631898140 -0.372761370 H1 H 0.634470020 0.590788860 0.153973330 H2 H 0.704646150 -0.097706150 -0.105235740 H3 H 0.559681030 0.620185720 0.410746220 H4 H 0.484082730 0.110315330 0.656536470 H5 H 0.490148870 0.460698280 0.645033950 H6 H 0.549628270 -0.078963490 0.426685060 H7 H 0.781318310 -0.086394370 -0.367731980 H8 H 0.711142220 0.602100670 -0.108522970 H9 H 0.856107280 -0.115791180 -0.624505070 H10 H 0.931705540 0.394079210 -0.870295360 H11 H 0.925639430 0.043696290 -0.858792910 H12 H 0.866160040 0.583358040 -0.640443910 C21 C 0.169314530 -0.136177670 1.138815530 C22 C 0.090849640 -0.144803920 1.026570830 C23 C 0.170311070 -0.336047310 1.134850960 C24 C 0.206828820 -0.038501280 1.194896980 C25 C 0.093990580 -0.343820450 1.025784580 C26 C 0.128773050 -0.029451260 1.083827720 C27 C 0.057205530 -0.450642070 0.970404830 C28 C 0.014803600 -0.162510050 0.917383100 C29 C 0.018276230 -0.360309930 0.917127330 C30 C 0.050852710 -0.057194700 0.971730080 C31 C 0.246473800 -0.334932800 1.243366450 C32 C 0.324938690 -0.326306570 1.355611270 C33 C 0.245477260 -0.135063190 1.247331140 C34 C 0.208959560 -0.432609220 1.187284990 C35 C 0.321797740 -0.127290040 1.356397520 C36 C 0.287015320 -0.441659240 1.298354250 C37 C 0.358582750 -0.020468390 1.411777290 C38 C 0.400984670 -0.308600430 1.464799140 C39 C 0.397512040 -0.110800560 1.465054920 C40 C 0.364935570 -0.413915780 1.410452170 N3 N 0.132924150 -0.432050800 1.079071110 N4 N 0.282864210 -0.039059730 1.303110980 O3 O 0.127303790 0.144145620 1.086389900 O4 O 0.288484530 -0.615256140 1.295792320 H13 H 0.134470020 -0.574146850 1.077086630 H14 H 0.204646150 0.114348160 1.195943440 H15 H 0.059681030 -0.603543700 0.969891720 H16 H -0.015917280 -0.093673300 0.875298090 H17 H -0.009851130 -0.444056260 0.874668300 H18 H 0.049628270 0.095605510 0.974058410 H19 H 0.281318320 0.103036380 1.305095350 H20 H 0.211142220 -0.585458660 1.186238530 H21 H 0.356107290 0.132433180 1.412290500 H22 H 0.431705540 -0.377437210 1.506884280 H23 H 0.425639440 -0.027054290 1.507514040 H24 H 0.366160050 -0.566716030 1.408123820 #END data_-171.728_quin_opt_18_4844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.9686 _cell_length_b 7.0586 _cell_length_c 16.4478 _cell_angle_alpha 103.6921 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354300580 0.801448190 -0.066514340 C2 C 0.352149180 0.861078480 0.089579510 C3 C 0.345940810 0.598730210 -0.071134500 C4 C 0.359200050 0.867438760 -0.139873050 C5 C 0.343921480 0.657335540 0.080668920 C6 C 0.357857220 0.944541180 0.015599620 C7 C 0.338608340 0.581492480 0.152487410 C8 C 0.349595920 0.909462270 0.240790580 C9 C 0.341438990 0.706654320 0.231227330 C10 C 0.354858520 0.984413480 0.170397090 C11 C 0.347603630 0.533566810 -0.222661020 C12 C 0.349755100 0.473936480 -0.378754890 C13 C 0.355963470 0.736284760 -0.218040880 C14 C 0.342704120 0.467576200 -0.149302360 C15 C 0.357982800 0.677679430 -0.369844300 C16 C 0.344046960 0.390473770 -0.304775030 C17 C 0.363295980 0.753522540 -0.441662740 C18 C 0.352308460 0.425552700 -0.529965930 C19 C 0.360465390 0.628360650 -0.520402690 C20 C 0.347045860 0.350601490 -0.459572450 N1 N 0.341152020 0.534303300 0.001966830 N2 N 0.360752230 0.800711610 -0.291142270 O1 O 0.365094560 1.121141700 0.020821070 O2 O 0.336809790 0.213873210 -0.309996480 H1 H 0.335045820 0.389524900 -0.002859700 H2 H 0.365582160 1.023695290 -0.133526470 H3 H 0.332289520 0.424904920 0.145516720 H4 H 0.351739460 1.005755540 0.302886980 H5 H 0.337260640 0.646586510 0.286135450 H6 H 0.361217750 1.139802590 0.174864740 H7 H 0.366858390 0.945490110 -0.286315660 H8 H 0.336322020 0.311319670 -0.155648940 H9 H 0.369614830 0.910110000 -0.434692130 H10 H 0.350164990 0.329259390 -0.592062370 H11 H 0.364643780 0.688428360 -0.575310890 H12 H 0.340686600 0.195212330 -0.464040160 C21 C 0.100335100 0.100883370 0.916638170 C22 C 0.098894990 -0.012670650 0.760572930 C23 C 0.099734600 -0.097188770 0.921458580 C24 C 0.101365070 0.248480950 0.989888830 C25 C 0.098289010 -0.206998670 0.769682840 C26 C 0.099929910 0.153139650 0.834427510 C27 C 0.097290010 -0.362769350 0.697980920 C28 C 0.097545570 -0.132088140 0.609398210 C29 C 0.096937310 -0.324752310 0.619159590 C30 C 0.098497630 0.021210850 0.679677120 C31 C 0.101229410 0.005728380 1.072963410 C32 C 0.102669450 0.119282400 1.229028670 C33 C 0.101829830 0.203800510 1.068143030 C34 C 0.100199470 -0.141869190 0.999712800 C35 C 0.103275420 0.313610410 1.219918770 C36 C 0.101634630 -0.046527900 1.155174120 C37 C 0.104274390 0.469381090 1.291620630 C38 C 0.104018760 0.238699880 1.380203370 C39 C 0.104627020 0.431364050 1.370441990 C40 C 0.103066700 0.085400880 1.309924460 N3 N 0.098674990 -0.242927260 0.848463960 N4 N 0.102889480 0.349539010 1.141137700 O3 O 0.100450230 0.324362710 0.829032190 O4 O 0.101114140 -0.217750970 1.160569440 H13 H 0.098442700 -0.382720740 0.853430840 H14 H 0.101777580 0.398066940 0.983389680 H15 H 0.096824600 -0.511984940 0.705104730 H16 H 0.097247400 -0.104523410 0.547240140 H17 H 0.096195710 -0.445937530 0.564342390 H18 H 0.098969350 0.172007030 0.675056280 H19 H 0.103121800 0.489332490 1.136170740 H20 H 0.099786960 -0.291455200 1.006211950 H21 H 0.104739770 0.618596690 1.284496900 H22 H 0.104316860 0.211135140 1.442361470 H23 H 0.105368590 0.552549270 1.425259270 H24 H 0.102595020 -0.065395290 1.314545360 #END data_-171.727_quin_opt_33_2064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 16.1475 _cell_length_b 15.6432 _cell_length_c 7.0671 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 54.1512 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453952560 0.130087130 0.348523450 C2 C 0.600643390 0.143455540 0.326925010 C3 C 0.447741100 0.134749980 0.148073560 C4 C 0.385920790 0.121384690 0.452740770 C5 C 0.590375840 0.147783290 0.127693710 C6 C 0.532156190 0.134312500 0.448962500 C7 C 0.656903400 0.156539870 0.014408800 C8 C 0.742706250 0.156565040 0.296597810 C9 C 0.731828720 0.160819370 0.098644630 C10 C 0.677485980 0.147996330 0.408254850 C11 C 0.305350910 0.121833860 0.161730480 C12 C 0.158660020 0.108465520 0.183328900 C13 C 0.311562310 0.117171070 0.362180350 C14 C 0.373382660 0.130536260 0.057513120 C15 C 0.168927570 0.104137770 0.382560200 C16 C 0.227147260 0.117608450 0.061291390 C17 C 0.102400030 0.095381230 0.495845140 C18 C 0.016597120 0.095356130 0.213656110 C19 C 0.027474650 0.091101800 0.411609290 C20 C 0.081817390 0.103924830 0.101999070 N1 N 0.515522790 0.143426490 0.045563260 N2 N 0.243780590 0.108494530 0.464690620 O1 O 0.538693750 0.130354510 0.622962010 O2 O 0.220609590 0.121566610 -0.112708120 H1 H 0.509771680 0.146427640 -0.096840510 H2 H 0.393302810 0.118077440 0.605803600 H3 H 0.648897020 0.159855300 -0.138647370 H4 H 0.801764110 0.160013200 0.360616840 H5 H 0.782690620 0.167537240 0.009943200 H6 H 0.683127710 0.144488900 0.561418500 H7 H 0.249531800 0.105493350 0.607094440 H8 H 0.366000640 0.133843510 -0.095549710 H9 H 0.110406320 0.092065830 0.648901260 H10 H -0.042460810 0.091908030 0.149637070 H11 H -0.023387350 0.084383950 0.500310680 H12 H 0.076175630 0.107432230 -0.051164600 C21 C -0.194471030 0.621895010 1.190252680 C22 C -0.341125500 0.608469020 1.168631960 C23 C -0.188293500 0.617297790 0.989798220 C24 C -0.126374950 0.630487910 1.294491370 C25 C -0.330952170 0.604304260 0.969389120 C26 C -0.272643790 0.617614350 1.290682090 C27 C -0.397487330 0.595566060 0.856090320 C28 C -0.483059170 0.595152360 1.138295150 C29 C -0.472291080 0.591085560 0.940328600 C30 C -0.417868070 0.603762200 1.249961130 C31 C -0.045788130 0.630027030 1.003495980 C32 C 0.100866330 0.643453090 1.025116680 C33 C -0.051965680 0.634624320 1.203950420 C34 C -0.113884130 0.621434090 0.899257260 C35 C 0.090693000 0.647617850 1.224359510 C36 C 0.032384710 0.634307650 0.903066550 C37 C 0.157228080 0.656356090 1.337658340 C38 C 0.242799910 0.656769850 1.055453490 C39 C 0.232031810 0.660836660 1.253420040 C40 C 0.177608810 0.648160010 0.943787510 N3 N -0.256186420 0.608806570 0.887260610 N4 N 0.015927320 0.643115510 1.306488000 O3 O -0.279139340 0.621495070 1.464686970 O4 O 0.038880150 0.630427110 0.729061640 H13 H -0.250231780 0.605484170 0.744882970 H14 H -0.133757150 0.633787220 1.447553870 H15 H -0.389554590 0.592377890 0.703025150 H16 H -0.542037080 0.591571550 1.202314060 H17 H -0.523122710 0.584323550 0.851621140 H18 H -0.423456990 0.607176030 1.403131540 H19 H 0.009972620 0.646437870 1.448865690 H20 H -0.106501930 0.618134790 0.746194770 H21 H 0.149295400 0.659544290 1.490723470 H22 H 0.301777810 0.660350730 0.991434550 H23 H 0.282863510 0.667598700 1.342127440 H24 H 0.183197800 0.644746150 0.790617070 #END data_-171.724_quin_opt_5_10952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 14.9955 _cell_length_b 16.1879 _cell_length_c 7.6684 _cell_angle_alpha 82.4994 _cell_angle_beta 93.3042 _cell_angle_gamma 53.7731 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219384840 1.288179120 0.000241090 C2 C 0.341440680 1.327354870 0.142092180 C3 C 0.317182530 1.185813700 0.002632180 C4 C 0.114577360 1.317096000 -0.069424540 C5 C 0.435574710 1.224240320 0.140490060 C6 C 0.227211760 1.365057330 0.071190750 C7 C 0.543851880 1.190253040 0.209132930 C8 C 0.464410930 1.360550900 0.279932880 C9 C 0.557437240 1.257873740 0.277679760 C10 C 0.357973480 1.394183930 0.212586050 C11 C 0.202368090 1.144071860 -0.134640350 C12 C 0.080312250 1.104896110 -0.276491570 C13 C 0.104570400 1.246437280 -0.137031570 C14 C 0.307175550 1.115154930 -0.064974700 C15 C -0.013821780 1.208010660 -0.274889440 C16 C 0.194541140 1.067193600 -0.205590000 C17 C -0.122098920 1.241997980 -0.343532330 C18 C -0.042657980 1.071700120 -0.414332410 C19 C -0.135684290 1.174377280 -0.412079290 C20 C 0.063779480 1.038067090 -0.346985580 N1 N 0.420950910 1.157683860 0.071950590 N2 N 0.000801990 1.274567080 -0.206349960 O1 O 0.143180050 1.454300650 0.070225360 O2 O 0.278572880 0.977950330 -0.204624880 H1 H 0.489304250 1.084415740 0.072536220 H2 H 0.041909580 1.396171510 -0.068735020 H3 H 0.616079720 1.110997100 0.207787320 H4 H 0.476342550 1.412668100 0.334050470 H5 H 0.641269880 1.230828880 0.330273750 H6 H 0.283911040 1.472695930 0.211639750 H7 H -0.067551320 1.347835230 -0.206935480 H8 H 0.379843330 1.036079420 -0.065664230 H9 H -0.194326790 1.321253880 -0.342186840 H10 H -0.054589600 1.019582920 -0.468450120 H11 H -0.219516950 1.201422100 -0.464673400 H12 H 0.137841890 0.959555050 -0.346039270 C21 C 0.765408170 0.636064540 1.419638480 C22 C 0.664461680 0.575434380 1.279239740 C23 C 0.867764470 0.535548680 1.428978170 C24 C 0.766369430 0.712436660 1.483113700 C25 C 0.769281010 0.476886240 1.292496360 C26 C 0.657057860 0.661050180 1.342906920 C27 C 0.773904640 0.396407030 1.230572730 C28 C 0.571324560 0.511942930 1.143356220 C29 C 0.675978290 0.414248330 1.157188270 C30 C 0.566484620 0.591130340 1.204080970 C31 C 0.969376410 0.590728550 1.565268230 C32 C 1.070322930 0.651358690 1.705667100 C33 C 0.867020140 0.691244390 1.555928670 C34 C 0.968415210 0.514356450 1.501793000 C35 C 0.965503600 0.749906830 1.692410470 C36 C 1.077726780 0.565742920 1.641999780 C37 C 0.960879910 0.830386030 1.754334120 C38 C 1.163460010 0.714850100 1.841550770 C39 C 1.058806280 0.812544710 1.827718710 C40 C 1.168299950 0.635662690 1.780826020 N3 N 0.866141510 0.460113640 1.365750110 N4 N 0.868643150 0.766679450 1.619156720 O3 O 0.567342650 0.747920810 1.333690880 O4 O 1.167441980 0.478872230 1.651216100 H13 H 0.939972550 0.389260420 1.373495510 H14 H 0.686193710 0.788286270 1.473470090 H15 H 0.854519880 0.320738530 1.240871580 H16 H 0.495288200 0.524781700 1.085564800 H17 H 0.680548010 0.351665350 1.109853680 H18 H 0.487605180 0.667643850 1.196064820 H19 H 0.794812030 0.837532670 1.611411200 H20 H 1.048590920 0.438506830 1.511436610 H21 H 0.880264750 0.906054520 1.744035400 H22 H 1.239496400 0.702011310 1.899342310 H23 H 1.054236640 0.875127670 1.875053430 H24 H 1.247179450 0.559149200 1.788842160 #END data_-171.643_quin_opt_14_2752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9846 _cell_length_b 31.156 _cell_length_c 7.1498 _cell_angle_alpha 90.0 _cell_angle_beta 55.3561 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.179829430 0.057445250 0.855955880 C2 C -0.239055370 0.135186020 0.825028140 C3 C -0.373973560 0.055996630 1.066001490 C4 C -0.060396280 0.020505820 0.772602360 C5 C -0.430927700 0.131602640 1.035328070 C6 C -0.102067320 0.097867780 0.723420490 C7 C -0.558852170 0.167809690 1.128585160 C8 C -0.305646680 0.210527280 0.804761180 C9 C -0.496105210 0.206615030 1.013969040 C10 C -0.179634860 0.175038920 0.712743280 C11 C -0.323691040 -0.019450440 1.103487810 C12 C -0.264465050 -0.097191210 1.134415650 C13 C -0.129546870 -0.018001820 0.893442300 C14 C -0.443124240 0.017488960 1.186841340 C15 C -0.072592730 -0.093607830 0.924115720 C16 C -0.401453200 -0.059873000 1.236023200 C17 C 0.055331780 -0.129814850 0.830858620 C18 C -0.197873660 -0.172532450 1.154682700 C19 C -0.007415130 -0.168620200 0.945474840 C20 C -0.323885490 -0.137044090 1.246700600 N1 N -0.491652940 0.092804510 1.147710750 N2 N -0.011867530 -0.054809740 0.811733040 O1 O 0.066155030 0.099726660 0.540666100 O2 O -0.569675420 -0.061731870 1.418777790 H1 H -0.629333970 0.090989150 1.297251770 H2 H 0.087177820 0.023016240 0.611272650 H3 H -0.706223550 0.164994600 1.290188590 H4 H -0.258502900 0.241141660 0.716894050 H5 H -0.595966720 0.234302760 1.087408790 H6 H -0.031534510 0.176610010 0.551902630 H7 H 0.125813490 -0.052994340 0.662191920 H8 H -0.590698330 0.014978540 1.348171050 H9 H 0.202703170 -0.126999800 0.669255300 H10 H -0.245017400 -0.203146840 1.242549940 H11 H 0.092446370 -0.196307960 0.872035210 H12 H -0.471985880 -0.138615210 1.407541260 #END data_-171.631_quin_opt_2_7304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.765 _cell_length_b 7.0464 _cell_length_c 7.1207 _cell_angle_alpha 65.7165 _cell_angle_beta 82.2448 _cell_angle_gamma 58.5307 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194715290 -0.068196610 0.737620100 C2 C 0.350300260 -0.254268240 0.732563140 C3 C 0.190416500 0.132707110 0.751450130 C4 C 0.121447540 -0.072100860 0.733492040 C5 C 0.341728490 -0.048904360 0.746584250 C6 C 0.276391740 -0.274721580 0.727364300 C7 C 0.413470820 -0.034099760 0.751300260 C8 C 0.501025610 -0.425305630 0.728152000 C9 C 0.491802630 -0.220330010 0.742137760 C10 C 0.430708550 -0.440447890 0.723545900 C11 C 0.039383830 0.320556890 0.756614780 C12 C -0.116201170 0.506628510 0.761671880 C13 C 0.043682600 0.119653160 0.742784890 C14 C 0.112651520 0.324461280 0.760742780 C15 C -0.107629390 0.301264630 0.747650770 C16 C -0.042292670 0.527082000 0.766870520 C17 C -0.179371670 0.286459890 0.742934830 C18 C -0.266926480 0.677665740 0.766083220 C19 C -0.257703500 0.472690130 0.752097460 C20 C -0.196609420 0.692808000 0.770689330 N1 N 0.263428660 0.135256770 0.755547910 N2 N -0.029329620 0.117103640 0.738687040 O1 O 0.281329110 -0.450711660 0.715289070 O2 O -0.047230040 0.703071910 0.778946090 H1 H 0.258818860 0.280211880 0.765074350 H2 H 0.127540930 -0.229270380 0.722856350 H3 H 0.406760950 0.123832850 0.762078950 H4 H 0.562804990 -0.569840750 0.721115020 H5 H 0.546653010 -0.206951100 0.745827560 H6 H 0.434925420 -0.595180660 0.712896740 H7 H -0.024719740 -0.027851600 0.729160530 H8 H 0.106558130 0.481630800 0.771378460 H9 H -0.172661880 0.128527400 0.732156210 H10 H -0.328705880 0.822200840 0.773120340 H11 H -0.312553950 0.459311330 0.748407740 H12 H -0.200826340 0.847540910 0.781338420 #END data_-171.584_quin_opt_15_17938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 37.3157 _cell_length_b 7.085 _cell_length_c 11.2225 _cell_angle_alpha 90.0 _cell_angle_beta 93.2534 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134646580 0.891069380 0.622292440 C2 C 0.095664820 0.881881820 0.433531580 C3 C 0.134943370 0.690793690 0.622064110 C4 C 0.153382340 0.989205690 0.713691410 C5 C 0.097022440 0.682477420 0.438538850 C6 C 0.114615050 0.997735660 0.526230280 C7 C 0.078644890 0.575180490 0.348705220 C8 C 0.057883770 0.863609820 0.250356390 C9 C 0.059406020 0.665427290 0.256194760 C10 C 0.075891100 0.969393240 0.338443550 C11 C 0.172787330 0.692434030 0.805015800 C12 C 0.211769070 0.701621580 0.993776750 C13 C 0.172490520 0.892709700 0.805244210 C14 C 0.154051590 0.594297690 0.713616880 C15 C 0.210411450 0.901025970 0.988769470 C16 C 0.192818880 0.585767720 0.901078010 C17 C 0.228788980 1.008322930 1.078603060 C18 C 0.249550090 0.719893580 1.176951960 C19 C 0.248027840 0.918076110 1.171113600 C20 C 0.231542760 0.614110150 1.088864800 N1 N 0.116268450 0.594335890 0.531047910 N2 N 0.191165470 0.989167470 0.896260450 O1 O 0.114058470 1.171680720 0.524962940 O2 O 0.193375410 0.411822650 0.902345460 H1 H 0.116915110 0.451950890 0.532634790 H2 H 0.152447460 1.142356530 0.710481720 H3 H 0.079718790 0.421981330 0.352703570 H4 H 0.042697730 0.932374580 0.177338070 H5 H 0.045354890 0.581312290 0.187434980 H6 H 0.075436740 1.122499980 0.337475100 H7 H 0.190518800 1.131552520 0.894673460 H8 H 0.154986470 0.441146850 0.716826570 H9 H 0.227715100 1.161522030 1.074604830 H10 H 0.264736120 0.651128800 1.249970360 H11 H 0.262078980 1.002191060 1.239873500 H12 H 0.231997140 0.461003390 1.089833300 C21 C 0.422348770 1.353072050 0.551845510 C22 C 0.461148390 1.333285970 0.740664980 C23 C 0.421489840 1.152899060 0.548631940 C24 C 0.403964080 1.456287680 0.462028220 C25 C 0.459235410 1.134276520 0.732224930 C26 C 0.442600020 1.454280270 0.649851170 C27 C 0.477237480 1.021994830 0.820317480 C28 C 0.498726430 1.304736650 0.923735980 C29 C 0.496652940 1.106994710 0.914484920 C30 C 0.481088890 1.415406770 0.837365970 C31 C 0.383802040 1.164819390 0.365498200 C32 C 0.345002430 1.184605450 0.176678650 C33 C 0.384660980 1.364992360 0.368711690 C34 C 0.402186700 1.061603730 0.455315440 C35 C 0.346915410 1.383614900 0.185118700 C36 C 0.363550760 1.063611140 0.267492490 C37 C 0.328913360 1.495896620 0.097026190 C38 C 0.307424420 1.213154780 -0.006392380 C39 C 0.309497910 1.410896720 0.002858680 C40 C 0.325061960 1.102484660 0.079977620 N3 N 0.439818720 1.051381390 0.638094990 N4 N 0.366332080 1.466510010 0.279248590 O3 O 0.443643630 1.628054080 0.654109550 O4 O 0.362507200 0.889837320 0.263234000 H13 H 0.438773850 0.909172870 0.634058510 H14 H 0.405326030 1.609169260 0.467873890 H15 H 0.475737030 0.869107580 0.813681620 H16 H 0.514044940 1.369361100 0.998019790 H17 H 0.510411100 1.019066280 0.981877790 H18 H 0.481972050 1.568371390 0.840966940 H19 H 0.367376960 1.608718570 0.283285200 H20 H 0.400824760 0.908722150 0.449469770 H21 H 0.330413800 1.648783820 0.103661940 H22 H 0.292105930 1.148530310 -0.080676260 H23 H 0.295739750 1.498825100 -0.064534310 H24 H 0.324178790 0.949520010 0.076376620 #END data_-171.562_quin_opt_61_4210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 32.0928 _cell_length_b 14.0025 _cell_length_c 7.0714 _cell_angle_alpha 112.6141 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748855940 0.368100830 0.411741000 C2 C 0.671063170 0.365813410 0.431963130 C3 C 0.750597900 0.361392380 0.606768220 C4 C 0.785678150 0.372293370 0.310676280 C5 C 0.674945050 0.359235900 0.625871470 C6 C 0.708244340 0.370670070 0.313620400 C7 C 0.638864620 0.354706820 0.735720910 C8 C 0.595677730 0.363205060 0.460629330 C9 C 0.599888160 0.356689210 0.653309120 C10 C 0.631043950 0.367694220 0.352384210 C11 C 0.826094210 0.363246510 0.594134050 C12 C 0.903886990 0.365533990 0.573912000 C13 C 0.824352260 0.369955030 0.399106920 C14 C 0.789272020 0.359053930 0.695198770 C15 C 0.900005110 0.372111510 0.380003660 C16 C 0.866705840 0.360677230 0.692254650 C17 C 0.936085510 0.376640620 0.270154230 C18 C 0.979272420 0.368142450 0.545245880 C19 C 0.975061990 0.374658300 0.352566090 C20 C 0.943906200 0.363653290 0.653491000 N1 N 0.713908570 0.357297230 0.706209240 N2 N 0.861041620 0.374050130 0.299665890 O1 O 0.706129210 0.376471520 0.144312630 O2 O 0.868820960 0.354875960 0.861562580 H1 H 0.715915350 0.352366360 0.844596000 H2 H 0.782944330 0.377408980 0.161760210 H3 H 0.641909190 0.349655980 0.884689360 H4 H 0.564933120 0.364699450 0.397995020 H5 H 0.572297440 0.353127280 0.739299660 H6 H 0.629246140 0.372789690 0.203339140 H7 H 0.859034800 0.378980970 0.161279050 H8 H 0.792005850 0.353938320 0.844114830 H9 H 0.933040990 0.381691500 0.121185840 H10 H 1.010017040 0.366648130 0.607880270 H11 H 1.002652750 0.378220260 0.266575620 H12 H 0.945704040 0.358557790 0.802536070 C21 C 0.251179180 0.882511400 0.109289870 C22 C 0.328945600 0.883499300 0.085937370 C23 C 0.249188480 0.888304360 -0.086482170 C24 C 0.214486270 0.879271040 0.212126740 C25 C 0.324816300 0.889294270 -0.108545510 C26 C 0.291915630 0.879799280 0.206238310 C27 C 0.360756350 0.892746960 -0.220255410 C28 C 0.404294150 0.884652560 0.054068240 C29 C 0.399837830 0.890421150 -0.139147060 C30 C 0.369066180 0.881279650 0.164189990 C31 C 0.173709150 0.887436310 -0.071048190 C32 C 0.095942710 0.886448480 -0.047695660 C33 C 0.175699830 0.881643420 0.124723890 C34 C 0.210402030 0.890676630 -0.173885130 C35 C 0.100072010 0.880653510 0.146787220 C36 C 0.132972670 0.890148400 -0.167996700 C37 C 0.064131990 0.877200860 0.258497180 C38 C 0.020594170 0.885295330 -0.015826440 C39 C 0.025050490 0.879526730 0.177388870 C40 C 0.055822140 0.888668240 -0.125948180 N3 N 0.285750470 0.891532220 -0.187618430 N4 N 0.139137810 0.878415530 0.225860080 O3 O 0.294246710 0.874763790 0.376152200 O4 O 0.130641590 0.895184050 -0.337910450 H13 H 0.283567690 0.895462580 -0.326817750 H14 H 0.217409960 0.874875450 0.361593530 H15 H 0.357521700 0.897199540 -0.369661110 H16 H 0.435118550 0.882900550 0.115685940 H17 H 0.427318750 0.893092430 -0.226618770 H18 H 0.371054140 0.876834220 0.313749280 H19 H 0.141320630 0.874485130 0.365059420 H20 H 0.207478340 0.895072220 -0.323351910 H21 H 0.067366600 0.872748310 0.407902860 H22 H -0.010230240 0.887047410 -0.077444090 H23 H -0.002430470 0.876855490 0.264860570 H24 H 0.053834160 0.893113630 -0.275507530 #END data_-171.472_quin_opt_14_4316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1541 _cell_length_b 7.0919 _cell_length_c 32.2412 _cell_angle_alpha 90.0 _cell_angle_beta 153.2165 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267036410 0.242933140 0.833391630 C2 C 0.288680770 0.243710310 0.764403000 C3 C 0.258490010 0.043069660 0.828823560 C4 C 0.260668860 0.336051020 0.868948780 C5 C 0.279468360 0.044446120 0.761713220 C6 C 0.282807450 0.354448710 0.800770610 C7 C 0.285351840 -0.057902120 0.726569710 C8 C 0.309432180 0.235117820 0.697325190 C9 C 0.300151390 0.037030710 0.694953010 C10 C 0.303630670 0.336051090 0.731767970 C11 C 0.237435880 0.035052080 0.895651610 C12 C 0.215791380 0.034274900 0.964640190 C13 C 0.245982140 0.234915550 0.900219630 C14 C 0.243803500 -0.058065840 0.860094510 C15 C 0.225003790 0.233539090 0.967329970 C16 C 0.221664910 -0.076463520 0.928272670 C17 C 0.219120250 0.335887360 1.002473430 C18 C 0.195039760 0.042867410 1.031717900 C19 C 0.204320550 0.240954510 1.034090080 C20 C 0.200841280 -0.058065870 0.997275130 N1 N 0.264811660 -0.048388790 0.793404550 N2 N 0.239660560 0.326373950 0.935638690 O1 O 0.290420340 0.528111820 0.804214150 O2 O 0.214051670 -0.250126640 0.924829000 H1 H 0.258884870 -0.190594490 0.790982610 H2 H 0.267557840 0.489067520 0.871186630 H3 H 0.278254520 -0.211001410 0.724557320 H4 H 0.320983680 0.307587650 0.672302080 H5 H 0.304626010 -0.043295970 0.668039270 H6 H 0.310338970 0.488900410 0.734865670 H7 H 0.245587420 0.468579710 0.938060630 H8 H 0.236914520 -0.211082340 0.857856660 H9 H 0.226217490 0.488986600 1.004485830 H10 H 0.183488120 -0.029602450 1.056740970 H11 H 0.199845860 0.321281140 1.061003840 H12 H 0.194133040 -0.210915220 0.994177480 #END data_-171.472_quin_opt_14_1595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 46.2859 _cell_length_b 7.0919 _cell_length_c 14.5364 _cell_angle_alpha 90.0 _cell_angle_beta 162.2038 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553867040 0.464951510 1.265949530 C2 C 0.713488530 0.465725340 1.675824980 C3 C 0.554455860 0.265087960 1.263148420 C4 C 0.476385670 0.558071040 1.069062540 C5 C 0.709654780 0.266461180 1.661634470 C6 C 0.634880550 0.576465410 1.476368570 C7 C 0.785824760 0.164111320 1.855000950 C8 C 0.868395410 0.457129610 2.073467440 C9 C 0.863858080 0.259042540 2.057483780 C10 C 0.793708860 0.558064470 1.883850490 C11 C 0.399745730 0.257073620 0.865846480 C12 C 0.240124180 0.256299780 0.455970820 C13 C 0.399156850 0.456937150 0.868647380 C14 C 0.477227050 0.163954060 1.062733400 C15 C 0.243957930 0.455563940 0.470161330 C16 C 0.318732170 0.145559680 0.655427370 C17 C 0.167787990 0.557913830 0.276794910 C18 C 0.085217280 0.264895530 0.058328210 C19 C 0.089754620 0.462982590 0.074311880 C20 C 0.159903840 0.163960670 0.247945160 N1 N 0.631615050 0.173627880 1.459207020 N2 N 0.321997620 0.548397200 0.672588710 O1 O 0.635607160 0.750128560 1.481991490 O2 O 0.318005490 -0.028103460 0.649804090 H1 H 0.630531510 0.031422170 1.453534810 H2 H 0.478799660 0.711087520 1.078541950 H3 H 0.782751520 0.011012050 1.843769230 H4 H 0.929993410 0.529598170 2.233237990 H5 H 0.922159770 0.178714620 2.205475160 H6 H 0.794222460 0.710913810 1.888488620 H7 H 0.323081260 0.690602970 0.678261190 H8 H 0.474813070 0.010937570 1.053253990 H9 H 0.170861140 0.711013040 0.288026360 H10 H 0.023619230 0.192426940 -0.101442540 H11 H 0.031452830 0.543310460 -0.073679780 H12 H 0.159390190 0.011111280 0.243306960 #END data_-171.440_quin_opt_61_1039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 16.6366 _cell_length_b 26.4559 _cell_length_c 7.0723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 107.8834 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062525280 0.589380570 0.433029760 C2 C 0.005542010 0.666491410 0.419115570 C3 C 0.058502210 0.586753970 0.232710340 C4 C 0.092016360 0.553319190 0.533467360 C5 C 0.003066970 0.661731080 0.219803290 C6 C 0.035719460 0.630134810 0.537312250 C7 C -0.026089880 0.697030810 0.110237950 C8 C -0.049867960 0.741198670 0.396247620 C9 C -0.052080260 0.736114030 0.198179430 C10 C -0.021294280 0.706590940 0.504258320 C11 C 0.113702440 0.511926010 0.238918670 C12 C 0.170685680 0.434815140 0.252832830 C13 C 0.117725480 0.514552570 0.439238060 C14 C 0.084211420 0.547987370 0.138481030 C15 C 0.173160720 0.439575460 0.452145120 C16 C 0.140508320 0.471171750 0.134636130 C17 C 0.202317520 0.404275750 0.561710500 C18 C 0.226095560 0.360107850 0.275700810 C19 C 0.228307860 0.365192490 0.473769000 C20 C 0.197521880 0.394715580 0.167690100 N1 N 0.029124010 0.622678910 0.133964800 N2 N 0.147103730 0.478627620 0.537983570 O1 O 0.038781780 0.633016470 0.711257640 O2 O 0.137445860 0.468290040 -0.039309250 H1 H 0.026961690 0.620108490 -0.008425220 H2 H 0.094054240 0.556711020 0.686569010 H3 H -0.027946790 0.693311530 -0.042886550 H4 H -0.070442560 0.772012610 0.463193540 H5 H -0.074409150 0.763107900 0.112324950 H6 H -0.018542630 0.709068090 0.657367800 H7 H 0.149266040 0.481198090 0.680373640 H8 H 0.082173540 0.544595540 -0.014620620 H9 H 0.204174440 0.407994970 0.714834950 H10 H 0.246670110 0.329293880 0.208754870 H11 H 0.250636750 0.338198570 0.559623430 H12 H 0.194770270 0.392238420 0.014580590 C21 C 0.477571140 0.912404560 0.569994810 C22 C 0.344956260 0.835443400 0.578513240 C23 C 0.474938950 0.914401870 0.770330240 C24 C 0.542986250 0.948687820 0.472160310 C25 C 0.345968630 0.839572330 0.777990230 C26 C 0.411451890 0.872076470 0.462953720 C27 C 0.281580040 0.804020340 0.884999140 C28 C 0.216216670 0.760851830 0.596147620 C29 C 0.217816880 0.765308150 0.794403910 C30 C 0.279334960 0.795708770 0.490643020 C31 C 0.603488520 0.989061660 0.769354750 C32 C 0.736103390 1.066022850 0.760836330 C33 C 0.606120700 0.987064380 0.569019330 C34 C 0.538073470 0.952778410 0.867189280 C35 C 0.735091020 1.061893920 0.561359340 C36 C 0.669607830 1.029389760 0.876395870 C37 C 0.799479550 1.097445890 0.454350400 C38 C 0.864842920 1.140614450 0.743201930 C39 C 0.863242710 1.136158120 0.544945640 C40 C 0.801724630 1.105757500 0.848706530 N3 N 0.409780410 0.878260030 0.866482710 N4 N 0.671279300 1.023206230 0.472866900 O3 O 0.412717730 0.869742730 0.288952700 O4 O 0.668341920 1.031723560 1.050396890 H13 H 0.409295730 0.880381030 1.008937610 H14 H 0.542604790 0.945780450 0.318949240 H15 H 0.282463210 0.807254380 1.038254490 H16 H 0.165847220 0.730323010 0.527107140 H17 H 0.168533860 0.738114880 0.878302450 H18 H 0.280563430 0.793713730 0.337489020 H19 H 0.671763930 1.021085180 0.330411940 H20 H 0.538454930 0.955685780 1.020400350 H21 H 0.798596440 1.094211910 0.301095100 H22 H 0.915212360 1.171143300 0.812242430 H23 H 0.912525770 1.163351440 0.461047160 H24 H 0.800496210 1.107752550 1.001860560 #END data_-171.428_quin_opt_15_1565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 31.9373 _cell_length_b 7.0507 _cell_length_c 14.4354 _cell_angle_alpha 66.6636 _cell_angle_beta 78.2102 _cell_angle_gamma 88.3857 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251483800 1.622327110 0.128599620 C2 C 0.173614990 1.604937690 0.126129800 C3 C 0.254813210 1.427604390 0.121059730 C4 C 0.287604730 1.721881540 0.133269510 C5 C 0.179077420 1.411252400 0.118728310 C6 C 0.209950420 1.721721700 0.131538150 C7 C 0.143776190 1.302905580 0.113685200 C8 C 0.098236550 1.579037600 0.123305850 C9 C 0.104017440 1.386566100 0.115971700 C10 C 0.132831630 1.685807250 0.128301330 C11 C 0.330451320 1.437508930 0.123060910 C12 C 0.408320140 1.454898260 0.125530800 C13 C 0.327121920 1.632231560 0.130600860 C14 C 0.294330420 1.337954500 0.118390980 C15 C 0.402857710 1.648583550 0.132932290 C16 C 0.371984740 1.338114340 0.120122340 C17 C 0.438158910 1.756930370 0.137975430 C18 C 0.483698560 1.480798270 0.128354850 C19 C 0.477917670 1.673269760 0.135689000 C20 C 0.449103480 1.374028620 0.123359370 N1 N 0.218808890 1.329663870 0.116494370 N2 N 0.363126270 1.730172090 0.135166190 O1 O 0.206456250 1.890787300 0.138060630 O2 O 0.375478890 1.169048560 0.113600040 H1 H 0.221961450 1.191474970 0.110974340 H2 H 0.283652450 1.870614420 0.139018260 H3 H 0.148035110 1.154106190 0.108001430 H4 H 0.066892950 1.642660730 0.125030000 H5 H 0.077041420 1.301729860 0.112008180 H6 H 0.129821200 1.834637490 0.134031600 H7 H 0.359973680 1.868361070 0.140686190 H8 H 0.298282700 1.189221620 0.112642230 H9 H 0.433900030 1.905729680 0.143659240 H10 H 0.515042170 1.417175050 0.126630770 H11 H 0.504893730 1.758105920 0.139652560 H12 H 0.452113950 1.225198380 0.117629060 C21 C 0.234243170 2.134520670 0.377647180 C22 C 0.312256540 2.094526770 0.378527670 C23 C 0.232131020 1.938920010 0.371795500 C24 C 0.197482820 2.245326750 0.380010950 C25 C 0.308003670 1.900675420 0.372622750 C26 C 0.275173470 2.222893590 0.381344100 C27 C 0.343999210 1.781143980 0.370027940 C28 C 0.387832050 2.046518990 0.379184010 C29 C 0.383252900 1.854007130 0.373297690 C30 C 0.352552700 2.164309140 0.381716130 C31 C 0.156396820 1.970492360 0.370849420 C32 C 0.078383440 2.010486300 0.369968870 C33 C 0.158508960 2.166093060 0.376701040 C34 C 0.193157140 1.859686220 0.368485690 C35 C 0.082636310 2.204337660 0.375873790 C36 C 0.115466490 1.882119390 0.367152540 C37 C 0.046640800 2.323869150 0.378468560 C38 C 0.002807950 2.058494180 0.369312430 C39 C 0.007387100 2.251006050 0.375198750 C40 C 0.038087300 1.940704040 0.366780310 N3 N 0.268764430 1.829846050 0.369441280 N4 N 0.121875520 2.275166980 0.379055290 O3 O 0.277611100 2.392529530 0.386445040 O4 O 0.113028880 1.712483600 0.362051430 H13 H 0.266476260 1.690926100 0.365450260 H14 H 0.200505870 2.394363580 0.384485180 H15 H 0.340669500 1.632236800 0.365489390 H16 H 0.418792020 2.101630910 0.381680420 H17 H 0.410772420 1.760551140 0.371282200 H18 H 0.354633090 2.313636980 0.386217600 H19 H 0.124163730 2.414086930 0.383046340 H20 H 0.190134090 1.710649400 0.364011460 H21 H 0.049970470 2.472776320 0.383007080 H22 H -0.028152030 2.003382310 0.366815950 H23 H -0.020132460 2.344462030 0.377214200 H24 H 0.036006880 1.791376140 0.362278870 #END data_-171.424_quin_opt_5_12722__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.0794 _cell_length_b 5.2542 _cell_length_c 24.8954 _cell_angle_alpha 90.0 _cell_angle_beta 57.8821 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195369490 0.710874260 0.290319300 C2 C 0.179816130 0.392719910 0.369098180 C3 C 0.299991520 0.811038160 0.286289140 C4 C 0.153986300 0.817861100 0.254066660 C5 C 0.284512550 0.501422650 0.362929360 C6 C 0.129272810 0.493062650 0.332707950 C7 C 0.330885510 0.401688310 0.398305180 C8 C 0.169667940 0.088639510 0.445298920 C9 C 0.273806560 0.198156000 0.438816250 C10 C 0.123875820 0.186162190 0.410643490 C11 C 0.318951130 1.122987800 0.209698970 C12 C 0.334504460 1.441142330 0.130920110 C13 C 0.214329080 1.022824080 0.213729140 C14 C 0.360334370 1.016001030 0.245951560 C15 C 0.229808040 1.332439600 0.137088920 C16 C 0.385047860 1.340799480 0.167310270 C17 C 0.183435030 1.432173860 0.101713150 C18 C 0.344652570 1.745222840 0.054719420 C19 C 0.240513950 1.635706350 0.061202090 C20 C 0.390444690 1.647700160 0.089374850 N1 N 0.340511250 0.703881960 0.322442990 N2 N 0.173809390 1.129980350 0.177575250 O1 O 0.038254810 0.403556420 0.336814460 O2 O 0.476065760 1.430306000 0.163203830 H1 H 0.415214370 0.777992660 0.318716540 H2 H 0.073601140 0.735489600 0.258579570 H3 H 0.411337660 0.485462130 0.393503160 H4 H 0.125895450 -0.070763330 0.477232270 H5 H 0.310361470 0.122801930 0.465831710 H6 H 0.043786800 0.107623760 0.414187520 H7 H 0.099106250 1.055869400 0.181301730 H8 H 0.440719530 1.098372540 0.241438660 H9 H 0.102982900 1.348400290 0.106515140 H10 H 0.388425040 1.904625850 0.022786090 H11 H 0.203959060 1.711060660 0.034186610 H12 H 0.470533760 1.726238650 0.085830780 #END data_-171.407_quin_opt_15_6918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 34.6299 _cell_length_b 7.063 _cell_length_c 13.3145 _cell_angle_alpha 78.7244 _cell_angle_beta 110.5077 _cell_angle_gamma 94.6771 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245500520 0.820964350 -0.132249740 C2 C 0.322389500 0.843580650 -0.052687260 C3 C 0.243743920 1.018279480 -0.126202120 C4 C 0.209123580 0.717742860 -0.173622880 C5 C 0.318516920 1.039639170 -0.048806830 C6 C 0.285659570 0.722784680 -0.095062090 C7 C 0.354160120 1.151794340 -0.007876150 C8 C 0.396899210 0.874780360 0.024705710 C9 C 0.392701810 1.069569780 0.028215620 C10 C 0.361961010 0.764228030 -0.015410410 C11 C 0.169126140 1.003571940 -0.203248140 C12 C 0.092237130 0.980955620 -0.282810570 C13 C 0.170882710 0.806256790 -0.209295700 C14 C 0.205503050 1.106793470 -0.161875070 C15 C 0.096109720 0.784897100 -0.286691000 C16 C 0.128967050 1.101751650 -0.240435850 C17 C 0.060466540 0.672741880 -0.327621620 C18 C 0.017727440 0.949755850 -0.360203420 C19 C 0.021924830 0.754966430 -0.363713340 C20 C 0.052665630 1.060308180 -0.320087300 N1 N 0.279988980 1.119802430 -0.084993660 N2 N 0.134637630 0.704733880 -0.250504230 O1 O 0.287780640 0.551520820 -0.099710910 O2 O 0.126845980 1.273015430 -0.235786870 H1 H 0.277984750 1.260041480 -0.081651390 H2 H 0.211851860 0.567089220 -0.176799730 H3 H 0.351123390 1.302411580 -0.004957240 H4 H 0.427300180 0.812305090 0.053281390 H5 H 0.419958480 1.157387290 0.059568040 H6 H 0.363765080 0.613476600 -0.019579570 H7 H 0.136641900 0.564494810 -0.253846490 H8 H 0.202774770 1.257447110 -0.158698210 H9 H 0.063503230 0.522124680 -0.330540530 H10 H -0.012673550 1.012231110 -0.388779050 H11 H -0.005331870 0.667148950 -0.395065760 H12 H 0.050861540 1.211059650 -0.315918210 C21 C 0.254634990 0.214750770 0.632128900 C22 C 0.177757900 0.236823990 0.553944910 C23 C 0.256564000 0.415229590 0.634827670 C24 C 0.290925570 0.110266120 0.668743650 C25 C 0.181802000 0.436092710 0.558745680 C26 C 0.214386140 0.114539960 0.590780930 C27 C 0.146253060 0.549620860 0.522965320 C28 C 0.103267870 0.267578250 0.478298270 C29 C 0.107635690 0.465572190 0.483411880 C30 C 0.138113120 0.155696060 0.513339170 C31 C 0.331176620 0.401058000 0.710854940 C32 C 0.408053720 0.378984830 0.789038870 C33 C 0.329247630 0.200579230 0.708156100 C34 C 0.294886070 0.505542670 0.674240240 C35 C 0.404009620 0.179716120 0.784238100 C36 C 0.371425500 0.501268830 0.752202960 C37 C 0.439558540 0.066187940 0.820018400 C38 C 0.482543750 0.348230600 0.864685400 C39 C 0.478175920 0.150236670 0.859571780 C40 C 0.447698500 0.460112790 0.829644490 N3 N 0.220403820 0.518023290 0.598302280 N4 N 0.365407830 0.097785550 0.744681560 O3 O 0.212115370 -0.059485490 0.587840860 O4 O 0.373696270 0.675294360 0.755142870 H13 H 0.222530750 0.660359740 0.601169320 H14 H 0.288065500 -0.042800530 0.665249650 H15 H 0.149421560 0.702705850 0.526715250 H16 H 0.072809270 0.203713000 0.447098000 H17 H 0.080452910 0.554446750 0.456088450 H18 H 0.136177290 0.002503400 0.510827820 H19 H 0.363280860 -0.044550960 0.741814510 H20 H 0.297746140 0.658609320 0.677734250 H21 H 0.436390080 -0.086896990 0.816268470 H22 H 0.513002350 0.412095900 0.895885610 H23 H 0.505358750 0.061362160 0.886895230 H24 H 0.449634350 0.613305460 0.832155910 #END data_-171.388_quin_opt_15_19742 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0673 _cell_length_b 7.089 _cell_length_c 17.4597 _cell_angle_alpha 90.0 _cell_angle_beta 117.9784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458558880 1.215250110 0.636977740 C2 C 0.377580530 1.205929580 0.668763060 C3 C 0.459832860 1.015173260 0.639642000 C4 C 0.497123120 1.313354100 0.620310160 C5 C 0.381100020 1.006730330 0.670581290 C6 C 0.416585880 1.321738440 0.651698500 C7 C 0.343266980 0.899472800 0.687063310 C8 C 0.299056660 1.187532660 0.699660250 C9 C 0.302925530 0.989555520 0.701334270 C10 C 0.336152520 1.293278880 0.683518170 C11 C 0.538359510 1.016941430 0.608818590 C12 C 0.619337900 1.026261930 0.577033320 C13 C 0.537085570 1.217018260 0.606154380 C14 C 0.499795280 0.918837390 0.625486130 C15 C 0.615818410 1.225461180 0.575215080 C16 C 0.580332520 0.910453060 0.594097790 C17 C 0.653651430 1.332718750 0.558733110 C18 C 0.697861790 1.044658880 0.546136220 C19 C 0.693992920 1.242636020 0.544462200 C20 C 0.660765930 0.938912650 0.562278300 N1 N 0.421424360 0.918748940 0.656258020 N2 N 0.575494090 1.313442540 0.589538320 O1 O 0.414849390 1.495509030 0.649621370 O2 O 0.582069080 0.736682470 0.596175060 H1 H 0.423067050 0.776494220 0.657691040 H2 H 0.494697570 1.466351810 0.618860240 H3 H 0.346035990 0.746431440 0.688435740 H4 H 0.267233090 1.256171200 0.710968100 H5 H 0.273979030 0.905470670 0.713949100 H6 H 0.334686220 1.446231290 0.681653540 H7 H 0.573851340 1.455697310 0.588105290 H8 H 0.502220840 0.765839690 0.626936040 H9 H 0.650882470 1.485760060 0.557360690 H10 H 0.729685390 0.976020310 0.534828420 H11 H 0.722939470 1.326720810 0.531847380 H12 H 0.662232250 0.785960200 0.564142890 #END data_-171.374_quin_opt_14_2312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.6794 _cell_length_b 3.8671 _cell_length_c 28.4837 _cell_angle_alpha 90.0 _cell_angle_beta 36.347 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322774340 0.637053720 0.298054210 C2 C 0.359172760 0.919696630 0.197602910 C3 C 0.220591140 0.630816960 0.351099140 C4 C 0.352972790 0.503067990 0.321824740 C5 C 0.256295680 0.905826030 0.253266970 C6 C 0.398133640 0.784571280 0.217374070 C7 C 0.221079360 1.036981450 0.232785020 C8 C 0.389716450 1.193370030 0.102613500 C9 C 0.287282440 1.178341470 0.158405310 C10 C 0.424540980 1.064897950 0.122543170 C11 C 0.181602070 0.356160080 0.450396300 C12 C 0.145203620 0.073517320 0.550847640 C13 C 0.283785240 0.362396990 0.397351410 C14 C 0.151403590 0.490145600 0.426625810 C15 C 0.248080700 0.087387920 0.495183590 C16 C 0.106242740 0.208642300 0.531076480 C17 C 0.283297050 -0.043767290 0.515665500 C18 C 0.114659940 -0.200155720 0.645837060 C19 C 0.217093950 -0.185127160 0.590045250 C20 C 0.079835410 -0.071683640 0.625907390 N1 N 0.191166990 0.764431330 0.327088940 N2 N 0.313209370 0.228782420 0.421361640 O1 O 0.487201440 0.792146780 0.170504860 O2 O 0.017174910 0.201067320 0.577945740 H1 H 0.118135700 0.756663020 0.365767510 H2 H 0.431849420 0.512993940 0.279415010 H3 H 0.142007650 1.026101890 0.275633230 H4 H 0.440711440 1.304912890 0.044559760 H5 H 0.259311710 1.278550390 0.143258190 H6 H 0.502906320 1.071295900 0.081369880 H7 H 0.386240710 0.236550780 0.382683000 H8 H 0.072526960 0.480219650 0.469035540 H9 H 0.362368710 -0.032887780 0.472817370 H10 H 0.063664920 -0.311698420 0.703890850 H11 H 0.245064630 -0.285336130 0.605192450 H12 H 0.001470030 -0.078081800 0.667080710 #END data_-171.374_quin_opt_14_9485__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8836 _cell_length_b 3.8671 _cell_length_c 28.4837 _cell_angle_alpha 90.0 _cell_angle_beta 127.2382 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818398010 0.643839890 0.868001660 C2 C 0.854796480 0.926482880 0.803948800 C3 C 0.716214810 0.637602700 0.818863390 C4 C 0.848596430 0.509854320 0.921970610 C5 C 0.751919400 0.912611850 0.756735780 C6 C 0.893757330 0.791357740 0.862680820 C7 C 0.716703100 1.043767090 0.701037520 C8 C 0.885340210 1.200156350 0.739503090 C9 C 0.782906200 1.185127360 0.692860900 C10 C 0.920164710 1.071684450 0.794257280 C11 C 0.677225700 0.362945710 0.879171450 C12 C 0.640827200 0.080302870 0.943224330 C13 C 0.779408870 0.369183060 0.928309740 C14 C 0.647027250 0.496931080 0.825202510 C15 C 0.743704280 0.094173900 0.990437350 C16 C 0.601866350 0.215427660 0.884492300 C17 C 0.778920600 -0.036981130 1.046135600 C18 C 0.610283470 -0.193370240 1.007670040 C19 C 0.712717480 -0.178341250 1.054312230 C20 C 0.575458970 -0.064898330 0.952915850 N1 N 0.686790680 0.771216900 0.765429050 N2 N 0.808832970 0.235568640 0.981744080 O1 O 0.982825130 0.798933610 0.904879410 O2 O 0.512798520 0.207852300 0.842293740 H1 H 0.613759400 0.763448290 0.731076340 H2 H 0.927473060 0.519780600 0.958437520 H3 H 0.637631390 1.032887200 0.664814020 H4 H 0.936335210 1.311699390 0.732444350 H5 H 0.754935490 1.285336140 0.649743060 H6 H 0.998530060 1.078082730 0.831449340 H7 H 0.881864300 0.243337310 1.016096770 H8 H 0.568150610 0.487004790 0.788735600 H9 H 0.857992260 -0.026101290 1.082359120 H10 H 0.559288440 -0.304913130 1.014728800 H11 H 0.740688140 -0.278550080 1.097430100 H12 H 0.497093590 -0.071296830 0.915723800 #END data_-171.345_quin_opt_20_25690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 11.5933 _cell_length_b 8.0067 _cell_length_c 33.6878 _cell_angle_alpha 90.0 _cell_angle_beta 70.3466 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483706230 0.779190530 0.443387870 C2 C 0.550956910 0.837428220 0.365979090 C3 C 0.587166370 0.869598770 0.445133240 C4 C 0.402736680 0.708792220 0.480026390 C5 C 0.652272940 0.925886890 0.369850460 C6 C 0.460459140 0.758596590 0.402969680 C7 C 0.737414050 1.000024320 0.333953880 C8 C 0.620983970 0.898253470 0.290971630 C9 C 0.721404170 0.985908360 0.295169020 C10 C 0.537226970 0.825264390 0.326155560 C11 C 0.525634650 0.816573750 0.520265790 C12 C 0.458384010 0.758335970 0.597674580 C13 C 0.422174560 0.726165420 0.518520430 C14 C 0.606604170 0.886972110 0.483627300 C15 C 0.357067990 0.669877300 0.593803210 C16 C 0.548881720 0.837167740 0.560684010 C17 C 0.271926910 0.595739830 0.629699760 C18 C 0.388357030 0.697510580 0.672682020 C19 C 0.287936830 0.609855690 0.668484630 C20 C 0.472114030 0.770499660 0.637498090 N1 N 0.667174000 0.939085650 0.408624210 N2 N 0.342166900 0.656678590 0.555029490 O1 O 0.371078330 0.680506100 0.400855250 O2 O 0.638262640 0.915258000 0.562798430 H1 H 0.739997810 1.003075320 0.410642340 H2 H 0.324759220 0.640601510 0.477295370 H3 H 0.815204200 1.067941140 0.336990000 H4 H 0.609631180 0.888209810 0.260377430 H5 H 0.787574590 1.043585560 0.267721030 H6 H 0.458494590 0.756501870 0.324358920 H7 H 0.269343070 0.592688960 0.553011310 H8 H 0.684581640 0.955162820 0.486358320 H9 H 0.194136770 0.527822960 0.626663680 H10 H 0.399709860 0.707554150 0.703276230 H11 H 0.221766420 0.552178450 0.695932650 H12 H 0.550846380 0.839262230 0.639294760 C21 C 0.397057390 1.204724870 0.554771190 C22 C 0.335513190 1.149533130 0.632210580 C23 C 0.499875950 1.294429510 0.557337940 C24 C 0.378767360 1.189391360 0.516100500 C25 C 0.439681320 1.240546980 0.632637270 C26 C 0.308526650 1.126732720 0.592807550 C27 C 0.463267650 1.260424730 0.670764590 C28 C 0.280662820 1.100080660 0.707449110 C29 C 0.384484460 1.190822000 0.707524220 C30 C 0.257215710 1.080366580 0.670065530 C31 C 0.563362530 1.351039360 0.482331970 C32 C 0.624906710 1.406231220 0.404892570 C33 C 0.460543950 1.261334840 0.479765210 C34 C 0.581652630 1.366372860 0.521002630 C35 C 0.520738590 1.315217360 0.404465880 C36 C 0.651893340 1.429031500 0.444295580 C37 C 0.497152190 1.295339630 0.366338590 C38 C 0.679757000 1.455683820 0.329654060 C39 C 0.575935370 1.364942480 0.329578950 C40 C 0.703204110 1.475397890 0.367037640 N3 N 0.517405630 1.309174310 0.595843380 N4 N 0.443014340 1.246590020 0.441259750 O3 O 0.218719730 1.048349920 0.591175480 O4 O 0.741700150 1.507414540 0.445927660 H13 H 0.591274460 1.373288860 0.596892240 H14 H 0.298935530 1.119755560 0.515531070 H15 H 0.543350610 1.330397880 0.671030730 H16 H 0.219736150 1.046263530 0.736497940 H17 H 0.403584420 1.206894520 0.736722420 H18 H 0.178230020 1.011405500 0.668564590 H19 H 0.369145470 1.182475370 0.440210920 H20 H 0.661484450 1.436008660 0.521572060 H21 H 0.417069270 1.225366580 0.366072410 H22 H 0.740683650 1.509501050 0.300605220 H23 H 0.556835440 1.348870050 0.300380710 H24 H 0.782189860 1.544358960 0.368538550 #END data_-171.259_quin_opt_15_16886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 32.2248 _cell_length_b 7.056 _cell_length_c 16.0563 _cell_angle_alpha 126.5897 _cell_angle_beta 92.0682 _cell_angle_gamma 86.442 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319170580 0.348693870 0.624036720 C2 C 0.396721550 0.293626690 0.618124450 C3 C 0.317076610 0.148305130 0.623960980 C4 C 0.282630820 0.469150350 0.626985180 C5 C 0.392494710 0.095311720 0.618164680 C6 C 0.359854600 0.432035860 0.621060750 C7 C 0.428279200 -0.033858260 0.615309670 C8 C 0.471857110 0.230943020 0.612461500 C9 C 0.467304660 0.034034210 0.612515770 C10 C 0.436781620 0.358130980 0.615231380 C11 C 0.241803790 0.194590450 0.629811990 C12 C 0.164252810 0.249657520 0.635724190 C13 C 0.243897750 0.394979080 0.629887660 C14 C 0.278343530 0.074134010 0.626863570 C15 C 0.168479650 0.447972490 0.635683960 C16 C 0.201119750 0.111248490 0.632788010 C17 C 0.132695180 0.577142440 0.638538940 C18 C 0.089117260 0.312341050 0.641387040 C19 C 0.093669710 0.509249870 0.641332770 C20 C 0.124192750 0.185153090 0.638617160 N1 N 0.353486310 0.029564900 0.620986800 N2 N 0.207488020 0.513719350 0.632861890 O1 O 0.362273860 0.605737380 0.621090590 O2 O 0.198700490 -0.062453280 0.632757990 H1 H 0.351234200 -0.112205570 0.621172910 H2 H 0.285629450 0.621533380 0.626915370 H3 H 0.424969770 -0.186185100 0.615344320 H4 H 0.502635870 0.282044400 0.610242780 H5 H 0.494665840 -0.066780190 0.610359410 H6 H 0.438847500 0.511077870 0.615275140 H7 H 0.209740170 0.655489900 0.632675800 H8 H 0.275344900 -0.078249030 0.626933380 H9 H 0.136004570 0.729469210 0.638504260 H10 H 0.058338480 0.261239570 0.643605690 H11 H 0.066308490 0.610064190 0.643489100 H12 H 0.122126840 0.032206240 0.638573440 C21 C 0.335932400 -0.051420950 0.871697980 C22 C 0.258359050 -0.000005300 0.874788050 C23 C 0.331832150 -0.237064930 0.881060480 C24 C 0.375380880 0.010470300 0.865770690 C25 C 0.256411250 -0.186422810 0.884083580 C26 C 0.298680790 0.078001670 0.868072550 C27 C 0.217432640 -0.257385610 0.890370000 C28 C 0.182912540 0.041082600 0.878147450 C29 C 0.181326970 -0.144444960 0.887386390 C30 C 0.221137700 0.111246710 0.871985900 C31 C 0.406902240 -0.293841300 0.878283570 C32 C 0.484475600 -0.345256890 0.875193560 C33 C 0.411002490 -0.108197250 0.868921140 C34 C 0.367453780 -0.355732660 0.884210830 C35 C 0.486423400 -0.158839370 0.865898040 C36 C 0.444153870 -0.423264030 0.881908970 C37 C 0.525401990 -0.087876460 0.859611650 C38 C 0.559922100 -0.386344610 0.871834270 C39 C 0.561507670 -0.200817050 0.862595340 C40 C 0.521696940 -0.456508710 0.877995820 N3 N 0.292565040 -0.297457010 0.886941680 N4 N 0.450269630 -0.047805280 0.863039900 O3 O 0.301643440 0.239687360 0.859951800 O4 O 0.441191220 -0.584949470 0.890029880 H13 H 0.290411360 -0.430305800 0.893390680 H14 H 0.377123620 0.153543400 0.858680360 H15 H 0.215997990 -0.400653530 0.897510460 H16 H 0.154362030 0.127960150 0.875920250 H17 H 0.151459520 -0.200654420 0.892261860 H18 H 0.223808800 0.253494410 0.864823230 H19 H 0.452423280 0.085043540 0.856590870 H20 H 0.365711040 -0.498805760 0.891301160 H21 H 0.526836680 0.055391420 0.852471230 H22 H 0.588472620 -0.473222090 0.874061540 H23 H 0.591375160 -0.144607620 0.857719890 H24 H 0.519025860 -0.598756520 0.885158460 #END data_-171.246_quin_opt_2_5649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.137 _cell_length_b 9.391 _cell_length_c 7.0778 _cell_angle_alpha 120.7086 _cell_angle_beta 125.2668 _cell_angle_gamma 55.0141 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413678030 0.721611880 0.613754020 C2 C 0.251532900 0.662322760 0.326975870 C3 C 0.414816400 0.728617290 0.419814040 C4 C 0.491563770 0.747109450 0.843250050 C5 C 0.257165840 0.670860660 0.141523120 C6 C 0.330419050 0.687494480 0.575435750 C7 C 0.180685000 0.646270180 -0.094461720 C8 C 0.094246110 0.605263810 0.039740550 C9 C 0.100585420 0.613997820 -0.143323670 C10 C 0.169237080 0.629300210 0.271652020 C11 C 0.572016550 0.786568880 0.690904900 C12 C 0.734161750 0.845857900 0.977683050 C13 C 0.570878250 0.779563360 0.884844870 C14 C 0.494130850 0.761071400 0.461408950 C15 C 0.728528810 0.837319990 1.163135800 C16 C 0.655275570 0.820686360 0.729223250 C17 C 0.805009620 0.861910390 1.399120550 C18 C 0.891448570 0.902916660 1.264918280 C19 C 0.885109260 0.894182640 1.447982500 C20 C 0.816457610 0.878880260 1.033006810 N1 N 0.337249440 0.703109700 0.192454110 N2 N 0.648445250 0.805071040 1.112204890 O1 O 0.328170610 0.680965820 0.741733290 O2 O 0.657524110 0.827214730 0.562925630 H1 H 0.339556890 0.708988970 0.057390550 H2 H 0.487785640 0.740642850 0.986545100 H3 H 0.185142770 0.652875640 -0.236720550 H4 H 0.031040460 0.579854800 -0.001227300 H5 H 0.042058480 0.595301550 -0.325833130 H6 H 0.167384010 0.623624220 0.418260740 H7 H 0.646137690 0.799191790 1.247268370 H8 H 0.497908980 0.767537990 0.318113890 H9 H 0.800551950 0.855304910 1.541379470 H10 H 0.954654290 0.928325570 1.305886140 H11 H 0.943636310 0.912878890 1.630492040 H12 H 0.818310700 0.884556330 0.886398180 #END data_-171.239_quin_opt_20_21992 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.0602 _cell_length_b 31.9896 _cell_length_c 12.9852 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 91.2342 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -1.095388150 0.961046250 0.861698050 C2 C -1.078243330 0.883019260 0.861710030 C3 C -0.894983520 0.963104900 0.869886430 C4 C -1.197426650 0.997833580 0.857809550 C5 C -0.878936970 0.887223350 0.869919670 C6 C -1.198071890 0.920139220 0.857156770 C7 C -0.767792500 0.851194360 0.874139580 C8 C -1.052234450 0.807421300 0.862028970 C9 C -0.854187230 0.811953120 0.870202270 C10 C -1.161794620 0.842736190 0.857896630 C11 C -0.904316810 1.038839700 0.870052350 C12 C -0.921461630 1.116866710 0.870040440 C13 C -1.104721430 1.036781060 0.861864040 C14 C -0.802278280 1.002052400 0.873940820 C15 C -1.120767980 1.112662610 0.861830800 C16 C -0.801633040 1.079746760 0.874593600 C17 C -1.231912490 1.148691580 0.857610920 C18 C -0.947470520 1.192464650 0.869721600 C19 C -1.145517750 1.187932830 0.861548300 C20 C -0.837910360 1.157149770 0.873853950 N1 N -0.794645330 0.926448310 0.873744180 N2 N -1.205059590 1.073437680 0.858006260 O1 O -1.372065980 0.917747110 0.850032450 O2 O -0.627638970 1.082138870 0.881718090 H1 H -0.652219670 0.928682490 0.879389380 H2 H -1.350536200 0.994853130 0.851562500 H3 H -0.614675170 0.854486680 0.880448170 H4 H -1.117958860 0.776471600 0.859034410 H5 H -0.767122460 0.784404900 0.873484860 H6 H -1.314949120 0.840694760 0.851613570 H7 H -1.347485290 1.071203460 0.852361020 H8 H -0.649168730 1.005032850 0.880187870 H9 H -1.385029770 1.145399290 0.851302370 H10 H -0.881746110 1.223414370 0.872716230 H11 H -1.232582470 1.215481090 0.858265740 H12 H -0.684755820 1.159191220 0.880136970 C21 C -0.405955850 0.969527900 0.115845700 C22 C -0.371019320 1.047513150 0.115882660 C23 C -0.205494710 0.967138990 0.115834130 C24 C -0.516635790 0.932915370 0.115885480 C25 C -0.172140840 1.042980870 0.115823110 C26 C -0.499603670 1.010597270 0.115865800 C27 C -0.052509940 1.078820270 0.115828850 C28 C -0.327758400 1.123055330 0.115993580 C29 C -0.130215220 1.118197430 0.115921850 C30 C -0.445634410 1.087927230 0.115958920 C31 C -0.232094400 0.891432920 0.115917920 C32 C -0.267030920 0.813447660 0.115880890 C33 C -0.432555530 0.893821820 0.115929420 C34 C -0.121414440 0.928045420 0.115878170 C35 C -0.465909400 0.817979940 0.115940440 C36 C -0.138446560 0.850363530 0.115897850 C37 C -0.585540320 0.782140560 0.115934670 C38 C -0.310291850 0.737905490 0.115769870 C39 C -0.507835030 0.742763390 0.115841600 C40 C -0.192415840 0.773033590 0.115804530 N3 N -0.096544150 1.003623520 0.115757070 N4 N -0.541506070 0.857337260 0.116006520 O3 O -0.673510600 1.013276030 0.115885830 O4 O 0.035460380 0.847684760 0.115877650 H13 H 0.045721490 1.001155160 0.115928960 H14 H -0.669465430 0.936147860 0.115873780 H15 H 0.100264590 1.075275830 0.115782090 H16 H -0.386621390 1.154108210 0.116054500 H17 H -0.036660130 1.145597320 0.115954950 H18 H -0.598728520 1.090221020 0.115989080 H19 H -0.683771740 0.859805660 0.115834660 H20 H 0.031415200 0.924812940 0.115889880 H21 H -0.738314810 0.785684970 0.115981390 H22 H -0.251428840 0.706852590 0.115708880 H23 H -0.601390080 0.715363460 0.115808470 H24 H -0.039321700 0.770739780 0.115774410 #END data_-171.210_quin_opt_15_7901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7679 _cell_length_b 7.0689 _cell_length_c 14.7565 _cell_angle_alpha 90.0 _cell_angle_beta 117.7118 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.023778990 0.713393110 0.165212840 C2 C 0.104415390 0.740647800 0.316291920 C3 C 0.020952290 0.913812190 0.161739590 C4 C -0.013901370 0.606451050 0.093712230 C5 C 0.099364540 0.939694730 0.308691390 C6 C 0.066441790 0.615853860 0.244136750 C7 C 0.136237930 1.055652570 0.378719310 C8 C 0.182523480 0.776456940 0.462646050 C9 C 0.177135740 0.974201900 0.454415250 C10 C 0.146377440 0.662181030 0.394022110 C11 C -0.057317380 0.894663540 0.015044810 C12 C -0.137953800 0.867408870 -0.136034250 C13 C -0.054490700 0.694244470 0.018518080 C14 C -0.019637030 1.001605630 0.086545350 C15 C -0.132902950 0.668361940 -0.128433730 C16 C -0.099980190 0.992202820 -0.063879170 C17 C -0.169776330 0.552404070 -0.198461570 C18 C -0.216061900 0.831599720 -0.282388290 C19 C -0.210674160 0.633854760 -0.274157500 C20 C -0.179915860 0.945875630 -0.213764350 N1 N 0.058496110 1.019038620 0.233005360 N2 N -0.092034540 0.589018070 -0.052747770 O1 O 0.069523300 0.441924370 0.248317030 O2 O -0.103061740 1.166132310 -0.068059350 H1 H 0.055724760 1.161355730 0.228935130 H2 H -0.010290100 0.453514670 0.099103380 H3 H 0.132292770 1.208562620 0.372759770 H4 H 0.214768920 0.714636610 0.522361290 H5 H 0.205327950 1.064946880 0.507947350 H6 H 0.149025940 0.509073760 0.397569890 H7 H -0.089263150 0.446700920 -0.048677480 H8 H -0.023248310 1.154542010 0.081154200 H9 H -0.165831210 0.399494070 -0.192502090 H10 H -0.248307370 0.893420060 -0.342103530 H11 H -0.238866420 0.543109820 -0.327689660 H12 H -0.182564390 1.098982930 -0.217312210 #END data_-171.175_quin_opt_5_6267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.8713 _cell_length_b 5.7113 _cell_length_c 20.9732 _cell_angle_alpha 90.0 _cell_angle_beta 107.4392 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335653760 0.771212510 0.713390430 C2 C 0.246215170 0.447786420 0.635887940 C3 C 0.438118510 0.684988750 0.711568520 C4 C 0.330988620 0.968095440 0.751712640 C5 C 0.350832450 0.370685870 0.636233030 C6 C 0.233108360 0.654326330 0.674910830 C7 C 0.360982550 0.172636440 0.598461960 C8 C 0.164235390 0.130100660 0.560578790 C9 C 0.268638160 0.054901740 0.561278390 C10 C 0.153981720 0.324476020 0.597627910 C11 C 0.528557190 0.995633250 0.786592480 C12 C 0.617995810 1.319059300 0.864095020 C13 C 0.426092470 1.081856970 0.788414440 C14 C 0.533222370 0.798750460 0.748270280 C15 C 0.513378530 1.396159850 0.863749940 C16 C 0.631102640 1.112519570 0.825072100 C17 C 0.503228390 1.594209140 0.901521000 C18 C 0.699975570 1.636744880 0.939404220 C19 C 0.595572800 1.711943790 0.938704610 C20 C 0.710229250 1.442369510 0.902355090 N1 N 0.442104960 0.489384340 0.673427330 N2 N 0.422106070 1.277461520 0.826555650 O1 O 0.143386420 0.726756440 0.675889570 O2 O 0.720824590 1.040089230 0.824093450 H1 H 0.515872010 0.431473860 0.672803390 H2 H 0.250940270 1.028252160 0.751723160 H3 H 0.441433530 0.113655170 0.598789410 H4 H 0.092608380 0.036086260 0.531211740 H5 H 0.277433340 -0.097471530 0.532343420 H6 H 0.075084990 0.388507900 0.598546510 H7 H 0.348338940 1.335371900 0.827179530 H8 H 0.613270720 0.738593740 0.748259760 H9 H 0.422777480 1.653190500 0.901193610 H10 H 0.771602620 1.730759230 0.968771310 H11 H 0.586777710 1.864317160 0.967639640 H12 H 0.789126020 1.378337770 0.901436500 #END data_-171.175_quin_opt_5_3593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.8713 _cell_length_b 5.7114 _cell_length_c 27.701 _cell_angle_alpha 90.0 _cell_angle_beta 46.2466 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184849930 0.238918980 0.786592500 C2 C 0.017908840 0.562344280 0.864094960 C3 C 0.285492980 0.325142660 0.788414340 C4 C 0.218506900 0.042036480 0.748270340 C5 C 0.122871430 0.639444760 0.863749800 C6 C 0.043824790 0.355804810 0.825072130 C7 C 0.095250570 0.837493770 0.901520820 C8 C -0.139380080 0.880029280 0.939404080 C9 C -0.034277490 0.955228120 0.938704400 C10 C -0.112584740 0.685654320 0.902355010 C11 C 0.450955630 0.014498920 0.713390410 C12 C 0.617896800 -0.308926330 0.635887900 C13 C 0.350312660 -0.071724710 0.711568520 C14 C 0.417298720 0.211381280 0.751712560 C15 C 0.512934210 -0.386026810 0.636233050 C16 C 0.591980820 -0.102387050 0.674910770 C17 C 0.540555020 -0.584075680 0.598462050 C18 C 0.775185740 -0.626611140 0.560578740 C19 C 0.670083160 -0.701809990 0.561278410 C20 C 0.748390410 -0.432236190 0.597627810 N1 N 0.251338340 0.520746640 0.826555480 N2 N 0.384467350 -0.267328840 0.673427370 O1 O -0.044918590 0.283374770 0.824093450 O2 O 0.680724310 -0.029956780 0.675889360 H1 H 0.324481610 0.578657070 0.827179370 H2 H 0.138468900 -0.018120190 0.748259870 H3 H 0.176029160 0.896474980 0.901193310 H4 H -0.240374230 0.974043400 0.968771140 H5 H -0.054417200 1.107601070 0.967639340 H6 H -0.190563040 0.621622510 0.901436460 H7 H 0.311323950 -0.325239170 0.672803530 H8 H 0.497336720 0.271537950 0.751723020 H9 H 0.459776560 -0.643056990 0.598789490 H10 H 0.876179970 -0.720625220 0.531211630 H11 H 0.690223000 -0.854183040 0.532343420 H12 H 0.826368760 -0.368204520 0.598546350 #END data_-171.170_quin_opt_60_16001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 25.9019 _cell_length_b 7.069 _cell_length_c 16.2959 _cell_angle_alpha 90.0 _cell_angle_beta 81.8841 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462745340 0.563611330 0.844094540 C2 C 0.382598330 0.594045990 0.775557450 C3 C 0.464614660 0.763850240 0.849037930 C4 C 0.500631790 0.455210380 0.874978560 C5 C 0.386685760 0.792829810 0.782341910 C6 C 0.420864710 0.467793230 0.806416000 C7 C 0.349553500 0.910207050 0.752301930 C8 C 0.304913000 0.632924850 0.709354800 C9 C 0.309342000 0.830394990 0.716399940 C10 C 0.341318450 0.517260570 0.738768910 C11 C 0.542363510 0.741600790 0.915761610 C12 C 0.622510560 0.711166150 0.984298660 C13 C 0.540494230 0.541361910 0.910818190 C14 C 0.504477080 0.850001770 0.884877640 C15 C 0.618423130 0.512382330 0.977514200 C16 C 0.584244160 0.837418920 0.953440200 C17 C 0.655555370 0.395005070 1.007554130 C18 C 0.700195910 0.672287290 1.050501230 C19 C 0.695766910 0.474817160 1.043456080 C20 C 0.663790450 0.787951580 1.021087120 N1 N 0.426875340 0.870534370 0.818215940 N2 N 0.578233570 0.434677800 0.941640230 O1 O 0.418617900 0.294044020 0.801597740 O2 O 0.586491020 1.011168150 0.958258340 H1 H 0.428943460 1.012675790 0.822538370 H2 H 0.497764260 0.302471070 0.869945330 H3 H 0.352758160 1.062912500 0.757568540 H4 H 0.273198660 0.572396850 0.681067670 H5 H 0.280939320 0.922221690 0.693484140 H6 H 0.339403020 0.364308240 0.734593330 H7 H 0.576165390 0.292536340 0.937317790 H8 H 0.507344610 1.002741080 0.889910860 H9 H 0.652350760 0.242299670 1.002287540 H10 H 0.731910280 0.732815320 1.078788320 H11 H 0.724169630 0.382990500 1.066371910 H12 H 0.665705910 0.940903930 1.025262750 C21 C 0.955519460 0.951699850 0.181161520 C22 C 0.874964620 0.936175230 0.285566360 C23 C 0.955494730 0.751103570 0.177933680 C24 C 0.994489370 1.053054300 0.132128370 C25 C 0.877175000 0.736623990 0.279497010 C26 C 0.914484030 1.055314790 0.236163770 C27 C 0.838875460 0.626149970 0.327466230 C28 C 0.796795280 0.911743870 0.386654210 C29 C 0.799360170 0.713443480 0.380156270 C30 C 0.834350660 1.020641660 0.339654370 C31 C 1.033570520 0.758882210 0.076507850 C32 C 1.114125390 0.774406810 -0.027896960 C33 C 1.033595280 0.959478460 0.079735720 C34 C 0.994600620 0.657527730 0.125540940 C35 C 1.111915000 0.973958050 -0.021827610 C36 C 1.074605960 0.655267230 0.021505550 C37 C 1.150214530 1.084432090 -0.069796780 C38 C 1.192294740 0.798838170 -0.128984730 C39 C 1.189729850 0.997138560 -0.122486800 C40 C 1.154739360 0.689940370 -0.081984890 N3 N 0.916688350 0.651440690 0.226817860 N4 N 1.072401670 1.059141320 0.030851480 O3 O 0.913879800 1.229489810 0.239770020 O4 O 1.075210240 0.481092200 0.017899390 H13 H 0.917413410 0.508897820 0.223385090 H14 H 0.993064410 1.206335600 0.136491220 H15 H 0.840638270 0.472843000 0.322720330 H16 H 0.765607110 0.978172960 0.428212600 H17 H 0.770045330 0.626895420 0.416812220 H18 H 0.833881310 1.173956540 0.342735380 H19 H 1.071676560 1.201684240 0.034284280 H20 H 0.996025580 0.504246440 0.121178100 H21 H 1.148451770 1.237739000 -0.065050910 H22 H 1.223482950 0.732409050 -0.170543100 H23 H 1.219044750 1.083686570 -0.159142780 H24 H 1.155208740 0.536625470 -0.085065960 #END data_-171.170_quin_opt_60_18047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,-y,1/2+z 4 1/2+x,1/2+y,1/2-z _cell_length_a 24.7176 _cell_length_b 7.0747 _cell_length_c 16.6272 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050489340 0.913336140 0.994771720 C2 C 0.128983180 0.933601030 1.089352110 C3 C 0.046422340 1.113292790 0.997641180 C4 C 0.014432940 0.809997270 0.947638670 C5 C 0.122748530 1.132375120 1.089632810 C6 C 0.092749170 0.812491490 1.041377570 C7 C 0.157965300 1.244772400 1.136066110 C8 C 0.204965150 0.962615140 1.181193160 C9 C 0.198408600 1.160119250 1.181052250 C10 C 0.170442890 0.851828350 1.135681340 C11 C -0.029798380 1.100916860 0.905961450 C12 C -0.108292260 1.080651980 0.811381090 C13 C -0.025731420 0.900960220 0.903092020 C14 C 0.006258010 1.204255770 0.953094450 C15 C -0.102057610 0.881877890 0.811100390 C16 C -0.072058220 1.201761540 0.859355550 C17 C -0.137274370 0.769480570 0.764667150 C18 C -0.184274250 1.051637840 0.719540120 C19 C -0.177717700 0.854133730 0.719681030 C20 C -0.149751990 1.162424640 0.765051930 N1 N 0.082351450 1.214929460 1.044593800 N2 N -0.061660550 0.799323590 0.856139340 O1 O 0.096893110 0.638910700 1.039609880 O2 O -0.076202220 1.375342320 0.861123340 H1 H 0.078743550 1.357004200 1.045593120 H2 H 0.018952220 0.657286990 0.947157320 H3 H 0.153112170 1.397478300 1.136206930 H4 H 0.236834830 0.898260020 1.216745880 H5 H 0.225324660 1.248137920 1.216593820 H6 H 0.174029970 0.699034950 1.134040320 H7 H -0.058052590 0.657248800 0.855140050 H8 H 0.001738720 1.356966040 0.953575800 H9 H -0.132421280 0.616774720 0.764526300 H10 H -0.216143970 1.115992970 0.683987420 H11 H -0.204633810 0.766115110 0.684139430 H12 H -0.153339090 1.315218070 0.766692900 C21 C 1.055345900 0.548932990 1.255614240 C22 C 0.976531310 0.556789070 1.161289690 C23 C 1.056109530 0.749455950 1.254052440 C24 C 1.093102780 0.451328100 1.302011850 C25 C 0.979481690 0.756474080 1.162305490 C26 C 1.014759220 0.441450420 1.208411730 C27 C 0.942414730 0.863264900 1.116665850 C28 C 0.900083750 0.573785140 1.069758030 C29 C 0.903376920 0.772251950 1.071186600 C30 C 0.936429680 0.468495530 1.114487860 C31 C 1.132521250 0.749122340 1.345531720 C32 C 1.211335870 0.741266290 1.439856250 C33 C 1.131757650 0.548599410 1.347093490 C34 C 1.094764380 0.846727270 1.299134160 C35 C 1.208385500 0.541581270 1.438840440 C36 C 1.173107940 0.856604940 1.392734280 C37 C 1.245452440 0.434790420 1.484480030 C38 C 1.287783460 0.724270200 1.531387830 C39 C 1.284490290 0.525803390 1.529959260 C40 C 1.251437530 0.829559810 1.486657990 N3 N 1.018507990 0.845380740 1.207823880 N4 N 1.169359210 0.452674650 1.393322100 O3 O 1.013483020 0.267280760 1.209045210 O4 O 1.174384200 1.030774610 1.392100700 H13 H 1.019768860 0.987964790 1.207752550 H14 H 1.091106550 0.297962820 1.301496730 H15 H 0.944744740 1.016680660 1.117520950 H16 H 0.869282730 0.504417980 1.033832190 H17 H 0.875011900 0.855983760 1.036265500 H18 H 0.935366910 0.315192900 1.115130400 H19 H 1.168098290 0.310090550 1.393393410 H20 H 1.096760610 1.000092540 1.299649280 H21 H 1.243122480 0.281374710 1.483624950 H22 H 1.318584510 0.793637370 1.567313640 H23 H 1.312855360 0.442071630 1.564880380 H24 H 1.252500300 0.982862480 1.486015500 #END data_-171.168_quin_opt_61_10422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,1/2+y,+z 4 1/2+x,+y,1/2-z _cell_length_a 8.2173 _cell_length_b 50.7987 _cell_length_c 7.07 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367780040 0.383276330 0.533210180 C2 C 0.190400490 0.423209100 0.552428160 C3 C 0.371637480 0.382658160 0.733818310 C4 C 0.451726520 0.364237820 0.430066770 C5 C 0.199198260 0.421498550 0.751886230 C6 C 0.275249620 0.403970480 0.431470430 C7 C 0.116878050 0.440162170 0.864121430 C8 C 0.018407090 0.461907890 0.580448020 C9 C 0.027970300 0.460028840 0.778638280 C10 C 0.099135640 0.443617160 0.469821680 C11 C 0.543621700 0.343896520 0.722466770 C12 C 0.721001370 0.303963750 0.703248810 C13 C 0.539764380 0.344514690 0.521858660 C14 C 0.459675230 0.362935000 0.825610200 C15 C 0.712203590 0.305674300 0.503790740 C16 C 0.636152130 0.323202350 0.824206540 C17 C 0.794523790 0.287010700 0.391555510 C18 C 0.892994870 0.265264980 0.675228930 C19 C 0.883431660 0.267144040 0.477038670 C20 C 0.812266320 0.283555710 0.785855270 N1 N 0.288043080 0.401631670 0.835260560 N2 N 0.623358790 0.325541160 0.420416430 O1 O 0.270513790 0.404814960 0.257314330 O2 O 0.640888190 0.322357900 0.998362660 H1 H 0.292304500 0.400771280 0.977787430 H2 H 0.445608020 0.365432990 0.276841480 H3 H 0.123780280 0.438816220 1.017353800 H4 H -0.051708810 0.477583850 0.515447260 H5 H -0.035018390 0.474299510 0.866536010 H6 H 0.095096700 0.444325820 0.316521260 H7 H 0.619097240 0.326401570 0.277889510 H8 H 0.465793730 0.361739840 0.978835490 H9 H 0.787621690 0.288356630 0.238323190 H10 H 0.963110890 0.249589020 0.740229710 H11 H 0.946420490 0.252873350 0.389140990 H12 H 0.816305280 0.282847040 0.939155730 C21 C -0.352126440 0.093899790 0.475471660 C22 C -0.530201710 0.054112320 0.450306150 C23 C -0.346870850 0.094933950 0.274994920 C24 C -0.268497250 0.112673420 0.581431300 C25 C -0.519991080 0.056233550 0.251142890 C26 C -0.445788750 0.073048400 0.574107480 C27 C -0.601923430 0.037852790 0.136148270 C28 C -0.702804440 0.015574000 0.416523000 C29 C -0.691833640 0.017860630 0.218652640 C30 C -0.622460380 0.033586170 0.529854030 C31 C -0.174160880 0.133569880 0.292118840 C32 C 0.003914510 0.173357340 0.317284330 C33 C -0.179416340 0.132535710 0.492595560 C34 C -0.257790050 0.114796270 0.186159170 C35 C -0.006296120 0.171236120 0.516447590 C36 C -0.080498560 0.154421290 0.193483000 C37 C 0.075636220 0.189616860 0.631442240 C38 C 0.176517350 0.211895640 0.351067480 C39 C 0.165546540 0.209609020 0.548937850 C40 C 0.096173290 0.193883480 0.237736450 N3 N -0.430158360 0.076221560 0.170746460 N4 N -0.096128820 0.151248120 0.596844000 O3 O -0.451744740 0.071843590 0.748103470 O4 O -0.074542340 0.155626070 0.019486990 H13 H -0.424894850 0.077376600 0.028372450 H14 H -0.275698660 0.111162390 0.734448870 H15 H -0.593935120 0.039514160 -0.016852850 H16 H -0.773694420 -0.000195900 0.479174040 H17 H -0.754511400 0.003810600 0.128644870 H18 H -0.627572650 0.032560260 0.683018460 H19 H -0.101392460 0.150093070 0.739218040 H20 H -0.250588640 0.116307300 0.033141600 H21 H 0.067648040 0.187955510 0.784443320 H22 H 0.247407450 0.227665540 0.288416430 H23 H 0.228224440 0.223659060 0.638945570 H24 H 0.101285570 0.194909410 0.084572000 #END data_-171.159_quin_opt_15_707__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 44.6656 _cell_length_b 7.0663 _cell_length_c 17.6049 _cell_angle_alpha 112.0141 _cell_angle_beta 37.8837 _cell_angle_gamma 93.3122 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209592400 0.917480480 0.674272660 C2 C 0.129697500 0.989323270 0.762807740 C3 C 0.213080060 1.108954840 0.663435720 C4 C 0.246598480 0.793214700 0.636578260 C5 C 0.135392510 1.178165790 0.749499430 C6 C 0.166940620 0.847629980 0.725408160 C7 C 0.099211960 1.310712520 0.786003580 C8 C 0.052330440 1.068062150 0.848291090 C9 C 0.058356690 1.255446450 0.834644840 C10 C 0.087798820 0.937514250 0.812497360 C11 C 0.290640150 1.046393250 0.577354460 C12 C 0.370535090 0.974550390 0.488819270 C13 C 0.287152530 0.854918820 0.588191300 C14 C 0.253634090 1.170659080 0.615048880 C15 C 0.364840080 0.785707870 0.502127580 C16 C 0.333291950 1.116243800 0.526218970 C17 C 0.401020610 0.653161080 0.465623410 C18 C 0.447902160 0.895811370 0.403335800 C19 C 0.441875920 0.708427070 0.416982050 C20 C 0.412433790 1.026359280 0.439129530 N1 N 0.176208160 1.231448940 0.701002090 N2 N 0.324024450 0.732424760 0.550624940 O1 O 0.163289370 0.681829100 0.735521870 O2 O 0.336943250 1.282044480 0.516105030 H1 H 0.179420500 1.367184350 0.692662170 H2 H 0.242497150 0.647902300 0.646439310 H3 H 0.103651580 1.455745560 0.775706620 H4 H 0.020128230 1.026785130 0.886535760 H5 H 0.030697780 1.358830490 0.862507190 H6 H 0.084646730 0.791540270 0.821343290 H7 H 0.320812050 0.596689380 0.558964950 H8 H 0.257735420 1.315971490 0.605187820 H9 H 0.396581040 0.508128010 0.475920280 H10 H 0.480104410 0.937088320 0.365091020 H11 H 0.469534880 0.605043010 0.389119610 H12 H 0.415585890 1.172333310 0.430283610 C21 C 0.287688060 0.365537740 0.836234370 C22 C 0.367993070 0.321728780 0.746159180 C23 C 0.289141710 0.559719160 0.828871180 C24 C 0.248171970 0.295828720 0.883188030 C25 C 0.367212800 0.516576830 0.741366080 C26 C 0.327801580 0.235259080 0.794432860 C27 C 0.406127820 0.595559090 0.694776100 C28 C 0.445988900 0.288211290 0.658331120 C29 C 0.444846450 0.482119080 0.653990090 C30 C 0.407825100 0.210239860 0.704066600 C31 C 0.211363320 0.609099430 0.915785070 C32 C 0.131058280 0.652908510 1.005860370 C33 C 0.209909630 0.414918130 0.923148370 C34 C 0.250879390 0.678808470 0.868831400 C35 C 0.131838540 0.458060460 1.010653480 C36 C 0.171249780 0.739378100 0.957586570 C37 C 0.092923540 0.379078190 1.057243470 C38 C 0.053062430 0.686426110 1.093688560 C39 C 0.054204870 0.492518320 1.098029590 C40 C 0.091226230 0.764397540 1.047953080 N3 N 0.328481850 0.627946360 0.782199490 N4 N 0.170569480 0.346690940 0.969820040 O3 O 0.327162580 0.066187530 0.800121000 O4 O 0.171888730 0.908449880 0.951898660 H13 H 0.328780740 0.766297470 0.777606750 H14 H 0.248497980 0.146415260 0.887231960 H15 H 0.405463970 0.745300970 0.691166610 H16 H 0.476565530 0.201078870 0.626062400 H17 H 0.474647410 0.544471500 0.618227230 H18 H 0.407200760 0.061450660 0.709130040 H19 H 0.170270640 0.208339710 0.974412700 H20 H 0.250553380 0.828221920 0.864787470 H21 H 0.093587330 0.229336440 1.060853050 H22 H 0.022485760 0.773558640 1.125957380 H23 H 0.024403870 0.430166020 1.133792530 H24 H 0.091850550 0.913186740 1.042889620 #END data_-171.149_quin_opt_62_14832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 13.3776 _cell_length_b 52.33 _cell_length_c 4.2427 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401706670 0.141958190 0.946427840 C2 C 0.438929160 0.181641510 1.253524640 C3 C 0.503918560 0.140959740 0.857866150 C4 C 0.335892710 0.123218880 0.839410200 C5 C 0.539789640 0.179558190 1.156650920 C6 C 0.363846920 0.162736590 1.152149340 C7 C 0.610011610 0.197907730 1.257087040 C8 C 0.479830600 0.220081410 1.547488380 C9 C 0.579923330 0.217832770 1.449769720 C10 C 0.410679010 0.202099380 1.449217050 C11 C 0.471559100 0.102427560 0.557167850 C12 C 0.434336610 0.062744240 0.250070810 C13 C 0.369347200 0.103426010 0.645729300 C14 C 0.537373080 0.121166850 0.664185450 C15 C 0.333476120 0.064827560 0.346944530 C16 C 0.509418860 0.081649140 0.351446310 C17 C 0.263254150 0.046478040 0.246508430 C18 C 0.393435150 0.024304360 -0.043893130 C19 C 0.293342410 0.026553000 0.053825530 C20 C 0.462586740 0.042286390 0.054378200 N1 N 0.568806700 0.159637250 0.964944250 N2 N 0.304459080 0.084748480 0.538651160 O1 O 0.275326580 0.163909680 1.231497840 O2 O 0.597939180 0.080476080 0.272097380 H1 H 0.641189430 0.158510860 0.899359000 H2 H 0.258312570 0.124700430 0.912681750 H3 H 0.687474900 0.196275550 1.182409640 H4 H 0.457339300 0.235798620 1.698459110 H5 H 0.634689350 0.231859630 1.525803360 H6 H 0.332739100 0.203097610 1.518835440 H7 H 0.232076340 0.085874880 0.604236680 H8 H 0.614953220 0.119685300 0.590913900 H9 H 0.185790860 0.048110200 0.321185570 H10 H 0.415926440 0.008587150 -0.194864090 H11 H 0.238576400 0.012526130 -0.022208380 H12 H 0.540526660 0.041288140 -0.015240230 C21 C 0.598293330 0.858041800 -0.446428090 C22 C 0.561070860 0.818358480 -0.753524840 C23 C 0.496081440 0.859040250 -0.357866320 C24 C 0.664107280 0.876781120 -0.339410530 C25 C 0.460210380 0.820441790 -0.656651030 C26 C 0.636153090 0.837263410 -0.652149620 C27 C 0.389988430 0.802092250 -0.757087090 C28 C 0.520169440 0.779918580 -1.047488520 C29 C 0.420076720 0.782167210 -0.949769770 C30 C 0.589321020 0.797900610 -0.949217260 C31 C 0.528440890 0.897572430 -0.057168070 C32 C 0.565663360 0.937255760 0.249928910 C33 C 0.630652780 0.896573980 -0.145729610 C34 C 0.462626920 0.878833130 -0.164185610 C35 C 0.666523840 0.935172440 0.153055100 C36 C 0.490581120 0.918350850 0.148553480 C37 C 0.736745800 0.953521970 0.253491130 C38 C 0.606564800 0.975695640 0.543892790 C39 C 0.706657530 0.973447010 0.446174040 C40 C 0.537413220 0.957713600 0.445621530 N3 N 0.431193320 0.840362730 -0.464944350 N4 N 0.695540890 0.915251520 -0.038651540 O3 O 0.724673430 0.836090330 -0.731498190 O4 O 0.402060810 0.919523910 0.227902490 H13 H 0.358810590 0.841489110 -0.399359040 H14 H 0.741687420 0.875299580 -0.412682140 H15 H 0.312525150 0.803724420 -0.682409620 H16 H 0.542660750 0.764201370 -1.198459260 H17 H 0.365310710 0.768140350 -1.025803350 H18 H 0.667260930 0.796902380 -1.018835720 H19 H 0.767923630 0.914125130 -0.104237130 H20 H 0.385046790 0.880314680 -0.090913990 H21 H 0.814209090 0.951889810 0.178813920 H22 H 0.584073510 0.991412850 0.694863760 H23 H 0.761423530 0.987473880 0.522207890 H24 H 0.459473310 0.958711850 0.515240020 #END data_-171.131_quin_opt_14_9283__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8611 _cell_length_b 27.5826 _cell_length_c 6.2059 _cell_angle_alpha 94.3366 _cell_angle_beta 58.9354 _cell_angle_gamma 96.6967 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280164780 0.538919230 0.093429190 C2 C 0.434811660 0.618241540 -0.096393960 C3 C 0.366774450 0.538001810 0.217763770 C4 C 0.164772550 0.500983700 0.127202740 C5 C 0.516939000 0.615128310 0.032701940 C6 C 0.310825320 0.579850640 -0.072441280 C7 C 0.634962760 0.652358110 0.006366520 C8 C 0.588802400 0.695167300 -0.274586850 C9 C 0.669757810 0.691711110 -0.145420950 C10 C 0.472871330 0.658664940 -0.249193910 C11 C 0.219835130 0.461080800 0.406570850 C12 C 0.065188300 0.381758460 0.596393910 C13 C 0.133225500 0.461998200 0.282236180 C14 C 0.335227280 0.499016320 0.372797450 C15 C -0.016939040 0.384871690 0.467298010 C16 C 0.189174510 0.420149370 0.572441470 C17 C -0.134962720 0.347641910 0.493633270 C18 C -0.088802310 0.304832690 0.774586560 C19 C -0.169757720 0.308288880 0.645420660 C20 C 0.027128760 0.341335050 0.749193630 N1 N 0.481194810 0.575785860 0.183247200 N2 N 0.018805070 0.424214130 0.316752910 O1 O 0.236757300 0.581263470 -0.181922820 O2 O 0.263242710 0.418736500 0.681922690 H1 H 0.541092500 0.574393450 0.273916290 H2 H 0.101276710 0.503108810 0.028563920 H3 H 0.697940560 0.649902650 0.105703080 H4 H 0.617349820 0.726216380 -0.392889610 H5 H 0.760908000 0.720196460 -0.164267710 H6 H 0.407539600 0.659846350 -0.345375250 H7 H -0.041092600 0.425606580 0.226083740 H8 H 0.398723120 0.496891210 0.471436270 H9 H -0.197940550 0.350097320 0.394296790 H10 H -0.117349670 0.273783580 0.892889240 H11 H -0.260907930 0.279803490 0.664267500 H12 H 0.092460410 0.340153620 0.845375120 C21 C 0.744567910 0.038522020 0.414778790 C22 C 0.639141480 0.117827140 0.623807220 C23 C 0.656265070 0.038355040 0.292568500 C24 C 0.836946000 0.000243780 0.370722080 C25 C 0.553962320 0.115462480 0.496297310 C26 C 0.739930690 0.079027440 0.589254970 C27 C 0.458462550 0.153069780 0.532852690 C28 C 0.532830930 0.194771330 0.820733850 C29 C 0.448617640 0.192059350 0.693057210 C30 C 0.626681650 0.157896630 0.785314170 C31 C 0.755432180 -0.038521980 0.085221220 C32 C 0.860858540 -0.117827120 -0.123807130 C33 C 0.843734940 -0.038355020 0.207431590 C34 C 0.663054150 -0.000243750 0.129277770 C35 C 0.946037700 -0.115462460 0.003702780 C36 C 0.760069460 -0.079027410 -0.089255110 C37 C 1.041537400 -0.153069750 -0.032852430 C38 C 0.967168950 -0.194771320 -0.320733530 C39 C 1.051382240 -0.192059340 -0.193056890 C40 C 0.873318230 -0.157896620 -0.285313840 N3 N 0.564774490 0.076475590 0.337312560 N4 N 0.935225590 -0.076475590 0.162687370 O3 O 0.815851830 0.079788090 0.697039690 O4 O 0.684148120 -0.079788100 -0.197039530 H13 H 0.503211750 0.075617340 0.247973340 H14 H 0.902621030 0.001794080 0.468079440 H15 H 0.393100580 0.151189490 0.434719320 H16 H 0.523955330 0.225542790 0.945706280 H17 H 0.374689470 0.220841120 0.719746800 H18 H 0.693605770 0.158504050 0.879986860 H19 H 0.996788340 -0.075617280 0.252026670 H20 H 0.597379120 -0.001794050 0.031920410 H21 H 1.106899360 -0.151189500 0.065280850 H22 H 0.976044470 -0.225542810 -0.445705880 H23 H 1.125310400 -0.220841160 -0.219746560 H24 H 0.806394180 -0.158504060 -0.379986700 #END data_-171.119_quin_opt_15_21043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 19.6367 _cell_length_b 12.9084 _cell_length_c 16.7926 _cell_angle_alpha 81.9512 _cell_angle_beta 72.8314 _cell_angle_gamma 45.8433 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245073850 0.622821420 0.498326750 C2 C 0.310041010 0.553945050 0.343863360 C3 C 0.148103350 0.729716060 0.488755870 C4 C 0.259001840 0.606089290 0.577541150 C5 C 0.211581680 0.662453230 0.338576520 C6 C 0.332094610 0.528296190 0.424932970 C7 C 0.192624510 0.684658680 0.260238980 C8 C 0.368528420 0.492052620 0.193579200 C9 C 0.270359270 0.600241300 0.189020320 C10 C 0.387403370 0.469993120 0.270402570 C11 C 0.081578370 0.800270450 0.638199660 C12 C 0.016611190 0.869146920 0.792663070 C13 C 0.178548850 0.693375910 0.647770560 C14 C 0.067650330 0.817002590 0.558985320 C15 C 0.115070520 0.760638740 0.797949910 C16 C -0.005442430 0.894795700 0.711593500 C17 C 0.134027730 0.738433280 0.876287390 C18 C -0.041876190 0.931039430 0.942947190 C19 C 0.056292960 0.822850750 0.947506070 C20 C -0.060751140 0.953098920 0.866123820 N1 N 0.134859430 0.745726930 0.409909340 N2 N 0.191792730 0.677365040 0.726617150 O1 O 0.416852250 0.434875600 0.432055550 O2 O -0.090200070 0.988216460 0.704470900 H1 H 0.065220100 0.822282320 0.404644300 H2 H 0.334406330 0.523038720 0.582085180 H3 H 0.116924450 0.768083570 0.256300090 H4 H 0.428692630 0.426748420 0.137243210 H5 H 0.254876700 0.618280000 0.128984480 H6 H 0.461949260 0.387812980 0.276799680 H7 H 0.261432110 0.600809560 0.731882110 H8 H -0.007754160 0.900053170 0.554441290 H9 H 0.209727730 0.655008480 0.880226360 H10 H -0.102040430 0.996343710 0.999283200 H11 H 0.071775460 0.804812140 1.007541980 H12 H -0.135297080 1.035279070 0.859726770 C21 C 0.135887080 1.241775980 -0.005246600 C22 C 0.071473420 1.300097490 0.150238090 C23 C 0.233232490 1.137063430 0.003537510 C24 C 0.121510390 1.262493570 -0.084576970 C25 C 0.170296200 1.194145970 0.154703350 C26 C 0.048940490 1.329719200 0.069104070 C27 C 0.189709750 1.168056450 0.233120830 C28 C 0.013532480 1.351707480 0.301490810 C29 C 0.112061740 1.246131750 0.305225980 C30 C -0.005787920 1.377624030 0.224585810 C31 C 0.299221670 1.076592490 -0.146902000 C32 C 0.363635360 1.018271020 -0.302386720 C33 C 0.201876290 1.181305080 -0.155686140 C34 C 0.313598400 1.055874830 -0.067571670 C35 C 0.264812580 1.124222540 -0.306851980 C36 C 0.386168300 0.988649200 -0.221252710 C37 C 0.245398990 1.150312140 -0.385269410 C38 C 0.421576280 0.966661150 -0.453639430 C39 C 0.323047020 1.072236890 -0.457374600 C40 C 0.440896690 0.940744600 -0.376734420 N3 N 0.246924890 1.117140620 0.082497420 N4 N 0.188183930 1.201227830 -0.234646100 O3 O -0.036139650 1.421143580 0.062674860 O4 O 0.471248450 0.897224980 -0.214823530 H13 H 0.316806380 1.041895230 0.087227480 H14 H 0.045831110 1.343724450 -0.088504420 H15 H 0.265688720 1.086606170 0.236427490 H16 H -0.046557330 1.412056170 0.358514470 H17 H 0.127894250 1.225087600 0.365320640 H18 H -0.080619440 1.458031750 0.218800570 H19 H 0.118302380 1.276473240 -0.239376080 H20 H 0.389277680 0.974643950 -0.063644230 H21 H 0.169420080 1.231762390 -0.388576160 H22 H 0.481666120 0.906312500 -0.510663110 H23 H 0.307214580 1.093281000 -0.517469340 H24 H 0.515728240 0.860336810 -0.370949230 #END data_-171.100_quin_opt_15_4554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8457 _cell_length_b 7.0604 _cell_length_c 16.2884 _cell_angle_alpha 90.0 _cell_angle_beta 97.0088 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538695730 0.537960040 0.841891470 C2 C 0.619085250 0.568664330 0.771543350 C3 C 0.537082290 0.738363230 0.847658880 C4 C 0.500542300 0.429358770 0.873191340 C5 C 0.615273150 0.767598200 0.779266580 C6 C 0.580560640 0.442187300 0.802839300 C7 C 0.652655560 0.885187240 0.748797720 C8 C 0.696974490 0.607822540 0.703514000 C9 C 0.692825170 0.805438970 0.711518240 C10 C 0.660339700 0.491946240 0.733387750 C11 C 0.459038790 0.715874370 0.915996580 C12 C 0.378649270 0.685170100 0.986344760 C13 C 0.460652230 0.515471190 0.910229230 C14 C 0.497192170 0.824475660 0.884696720 C15 C 0.382461370 0.486236220 0.978621530 C16 C 0.417173830 0.811647130 0.955048750 C17 C 0.345079000 0.368647160 1.009090390 C18 C 0.300760070 0.646011870 1.054374180 C19 C 0.304909390 0.448395440 1.046369930 C20 C 0.337394860 0.761888170 1.024500420 N1 N 0.575107370 0.845240810 0.816471100 N2 N 0.422627110 0.408593640 0.941417010 O1 O 0.582581440 0.268298730 0.797277170 O2 O 0.415153090 0.985535700 0.960611010 H1 H 0.573115480 0.987520590 0.821139010 H2 H 0.503230480 0.276495710 0.867525120 H3 H 0.649662800 1.038007630 0.754788440 H4 H 0.728665990 0.547345260 0.674167400 H5 H 0.721405310 0.897433250 0.688241250 H6 H 0.662048820 0.338872700 0.728540930 H7 H 0.424619030 0.266313820 0.936749050 H8 H 0.494504000 0.977338730 0.890362930 H9 H 0.348071720 0.215826810 1.003099740 H10 H 0.269068580 0.706489160 1.083720840 H11 H 0.276329220 0.356401200 1.069646990 H12 H 0.335685710 0.914961730 1.029347240 #END data_-171.099_quin_opt_18_8382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 16.2701 _cell_length_b 12.8191 _cell_length_c 7.0609 _cell_angle_alpha 90.0 _cell_angle_beta 98.2085 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258026250 0.357430270 0.064944090 C2 C 0.412967450 0.352146980 0.092249250 C3 C 0.254390030 0.365898140 -0.136457830 C4 C 0.184763790 0.355972280 0.145943290 C5 C 0.405070560 0.360781860 -0.109276770 C6 C 0.339005890 0.350035200 0.190834010 C7 C 0.476846990 0.362628590 -0.199806220 C8 C 0.563104690 0.347341080 0.109314210 C9 C 0.554554620 0.355961190 -0.091140320 C10 C 0.492750130 0.345534820 0.198667640 C11 C 0.104014330 0.371207340 -0.170263300 C12 C -0.050926900 0.376490690 -0.197568480 C13 C 0.107650530 0.362739540 0.031138610 C14 C 0.177276740 0.372665290 -0.251262550 C15 C -0.043030000 0.367855820 0.003957540 C16 C 0.023034640 0.378602370 -0.296153270 C17 C -0.114806390 0.366009120 0.094487040 C18 C -0.201064110 0.381296700 -0.214633400 C19 C -0.192514030 0.372676590 -0.014178870 C20 C -0.130709550 0.383102960 -0.303986830 N1 N 0.327389930 0.367333540 -0.215832360 N2 N 0.034650570 0.361304100 0.110513090 O1 O 0.343363290 0.342626970 0.366038280 O2 O 0.018677240 0.386010770 -0.471357520 H1 H 0.323270870 0.373227550 -0.359407370 H2 H 0.190336850 0.349416230 0.300616570 H3 H 0.470656090 0.369268130 -0.354664410 H4 H 0.624398660 0.342195120 0.192606180 H5 H 0.609439830 0.357430300 -0.162440990 H6 H 0.496457960 0.339006060 0.352850740 H7 H 0.038769710 0.355410060 0.254088170 H8 H 0.171703680 0.379221340 -0.405935820 H9 H -0.108615570 0.359369610 0.249345170 H10 H -0.262358100 0.386442720 -0.297925390 H11 H -0.247399330 0.371207510 0.057121730 H12 H -0.134417430 0.389631680 -0.458169980 C21 C 0.065986900 0.116617520 0.555609220 C22 C 0.220971590 0.113173450 0.583294900 C23 C 0.073779040 0.112953430 0.758241140 C24 C -0.012640700 0.120050780 0.447425100 C25 C 0.224464600 0.109568090 0.784534460 C26 C 0.140634600 0.116894340 0.457059150 C27 C 0.302134960 0.106042000 0.901834240 C28 C 0.371688300 0.109737630 0.619627950 C29 C 0.374459980 0.106156660 0.819550220 C30 C 0.295520440 0.113175890 0.504028980 C31 C -0.076218950 0.116281510 0.738758690 C32 C -0.231203670 0.119725500 0.711073020 C33 C -0.084011120 0.119945530 0.536126780 C34 C 0.002408590 0.112848280 0.846942830 C35 C -0.234696680 0.123330870 0.509833460 C36 C -0.150866700 0.116004720 0.837308780 C37 C -0.312367000 0.126856910 0.392533650 C38 C -0.381920360 0.123161220 0.674739950 C39 C -0.384692040 0.126742180 0.474817680 C40 C -0.305752500 0.119722950 0.790338930 N3 N 0.152047620 0.109519330 0.864689270 N4 N -0.162279750 0.123379660 0.429678680 O3 O 0.135062840 0.120061180 0.281210610 O4 O -0.145294950 0.112837700 1.013157320 H13 H 0.156065930 0.107129310 1.008582060 H14 H -0.015816470 0.122772260 0.292801820 H15 H 0.304695080 0.103273690 1.056428560 H16 H 0.428874020 0.109770430 0.557176740 H17 H 0.433971240 0.103450890 0.911345200 H18 H 0.290489540 0.115978750 0.349232670 H19 H -0.166297980 0.125769710 0.285785840 H20 H 0.005584360 0.110126800 1.001566110 H21 H -0.314927190 0.129625190 0.237939370 H22 H -0.439106100 0.123128350 0.737191180 H23 H -0.444203380 0.129447920 0.383022750 H24 H -0.300721650 0.116920130 0.945135260 #END data_-171.098_quin_opt_18_3795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.8191 _cell_length_b 18.638 _cell_length_c 7.0609 _cell_angle_alpha 120.2304 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372367120 0.604014220 -0.316249090 C2 C 0.377650420 0.449073040 -0.498495360 C3 C 0.363899230 0.607650380 -0.111211050 C4 C 0.373825100 0.677276690 -0.323985830 C5 C 0.369015520 0.456969870 -0.289072550 C6 C 0.379762210 0.523034630 -0.523118540 C7 C 0.367168790 0.385193420 -0.270319550 C8 C 0.382456340 0.298935830 -0.665697470 C9 C 0.373836210 0.307485840 -0.456692980 C10 C 0.384262610 0.369290410 -0.684696340 C11 C 0.358590010 0.758026040 0.072970020 C12 C 0.353306630 0.912967240 0.255216330 C13 C 0.367057830 0.754389910 -0.132067980 C14 C 0.357132050 0.684763620 0.080706860 C15 C 0.361941530 0.905070410 0.045793520 C16 C 0.351194950 0.839005680 0.279839570 C17 C 0.363788230 0.976846810 0.027040420 C18 C 0.348500610 1.063104430 0.422418390 C19 C 0.357120740 1.054554420 0.213413890 C20 C 0.346694340 0.992749850 0.441417250 N1 N 0.362463820 0.534650450 -0.104836430 N2 N 0.368493270 0.827389890 -0.138442490 O1 O 0.387170450 0.518677290 -0.702680120 O2 O 0.343786530 0.843363030 0.459401140 H1 H 0.356569790 0.538769470 0.042857570 H2 H 0.380381180 0.671703690 -0.484232080 H3 H 0.360529230 0.391384270 -0.109270540 H4 H 0.387602310 0.237641900 -0.810283330 H5 H 0.372367090 0.252600610 -0.440277520 H6 H 0.390791380 0.365582630 -0.842587180 H7 H 0.374387330 0.823270790 -0.286136640 H8 H 0.350575980 0.690336630 0.240953110 H9 H 0.370427760 0.970656040 -0.134008440 H10 H 0.343354570 1.124398380 0.567004290 H11 H 0.358589820 1.109439730 0.196998590 H12 H 0.340165610 0.996457680 0.599308200 C21 C 0.117441070 0.423781040 1.412540730 C22 C 0.120885100 0.268796370 1.229870470 C23 C 0.121105140 0.415988980 1.202116790 C24 C 0.114007840 0.502408580 1.599352340 C25 C 0.124490450 0.265303440 1.025138010 C26 C 0.117164250 0.349133310 1.436443090 C27 C 0.128016500 0.187633130 0.830167970 C28 C 0.124320890 0.118079700 1.042820810 C29 C 0.127901840 0.115308090 0.840126970 C30 C 0.120882660 0.194247500 1.234587540 C31 C 0.117777090 0.565986940 1.371597140 C32 C 0.114333130 0.720971630 1.554267420 C33 C 0.114113090 0.573779030 1.582021100 C34 C 0.121210290 0.487359450 1.184785560 C35 C 0.110727790 0.724464560 1.758999880 C36 C 0.118053880 0.640634710 1.347694800 C37 C 0.107201770 0.802134830 1.953969890 C38 C 0.110897450 0.871688290 1.741317070 C39 C 0.107316500 0.874459900 1.944010910 C40 C 0.114335680 0.795520480 1.549550340 N3 N 0.124539210 0.337720440 1.017400180 N4 N 0.110678990 0.652047620 1.766737730 O3 O 0.113997420 0.354705000 1.617863290 O4 O 0.121220880 0.635063030 1.166274610 H13 H 0.126929210 0.333702190 0.869489170 H14 H 0.111286380 0.505584290 1.757151300 H15 H 0.130784800 0.185073070 0.673013620 H16 H 0.124288090 0.060893960 1.048086300 H17 H 0.130607580 0.055796870 0.688820820 H18 H 0.118079820 0.199278340 1.394414650 H19 H 0.108288950 0.656065790 1.914648710 H20 H 0.123931750 0.484183730 1.026986590 H21 H 0.104433500 0.804694960 2.111124280 H22 H 0.110930320 0.928874050 1.736051590 H23 H 0.104610790 0.933971190 2.095317090 H24 H 0.117138490 0.790489690 1.389723250 #END data_-171.068_quin_opt_14_4464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 19.5561 _cell_length_b 12.9752 _cell_length_c 7.0565 _cell_angle_alpha 90.0 _cell_angle_beta 54.8546 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.024130140 0.362480060 1.053479970 C2 C -0.131840450 0.361536010 1.329628430 C3 C 0.028852370 0.370561720 1.246202510 C4 C 0.097381700 0.359103990 0.829725720 C5 C -0.122831710 0.369665650 1.514134120 C6 C -0.057977770 0.357510930 1.087055310 C7 C -0.194539190 0.373376300 1.744437540 C8 C -0.282926870 0.360922430 1.606537590 C9 C -0.273266660 0.369020550 1.788701430 C10 C -0.212642640 0.357289680 1.380183110 C11 C 0.180263580 0.371650700 0.985442430 C12 C 0.336234200 0.372594830 0.709293940 C13 C 0.175541380 0.363569120 0.792719860 C14 C 0.107012080 0.375026740 1.209196630 C15 C 0.327225460 0.364465190 0.524788240 C16 C 0.262371540 0.376619810 0.951867040 C17 C 0.398932890 0.360754570 0.294484880 C18 C 0.487320590 0.373208510 0.432384800 C19 C 0.477660390 0.365110390 0.250220960 C20 C 0.417036360 0.376841260 0.658739280 N1 N -0.044143050 0.373909760 1.467829860 N2 N 0.248536850 0.360221040 0.571092450 O1 O -0.063286910 0.350471940 0.921738850 O2 O 0.267680680 0.383658960 1.117183480 H1 H -0.039244370 0.379488320 1.602233980 H2 H 0.090959120 0.352921450 0.687159340 H3 H -0.187493200 0.379624190 1.885976660 H4 H -0.345012240 0.357596260 1.643853970 H5 H -0.328088690 0.371912360 1.966867560 H6 H -0.217187510 0.351082510 1.234453710 H7 H 0.243638090 0.354642450 0.436688420 H8 H 0.113434660 0.381209280 1.351763010 H9 H 0.391886980 0.354506710 0.152945670 H10 H 0.549405990 0.376534740 0.395068380 H11 H 0.532482500 0.362218620 0.072054730 H12 H 0.421581290 0.383048400 0.804468630 C21 C 0.968129130 0.617125440 0.091730820 C22 C 1.124129240 0.618564160 -0.183509890 C23 C 0.963606750 0.615391010 -0.101859430 C24 C 0.894769900 0.617293050 0.315457260 C25 C 1.115318830 0.616748370 -0.368910550 C26 C 1.050140970 0.618817740 0.059099950 C27 C 1.187143030 0.616534930 -0.599229080 C28 C 1.275253740 0.619954450 -0.459571120 C29 C 1.265790540 0.618130540 -0.642630010 C30 C 1.204854440 0.620139770 -0.233202280 C31 C 0.812174370 0.614053100 0.158001450 C32 C 0.656174230 0.612614310 0.433242180 C33 C 0.816696720 0.615787460 0.351591720 C34 C 0.885533540 0.613885530 -0.065724940 C35 C 0.664984640 0.614430100 0.618642840 C36 C 0.730162480 0.612360830 0.190632370 C37 C 0.593160500 0.614643510 0.848961310 C38 C 0.505049760 0.611223920 0.709303370 C39 C 0.514512960 0.613047820 0.892362270 C40 C 0.575449060 0.611038600 0.482934540 N3 N 1.036708070 0.615197740 -0.323457380 N4 N 0.743595350 0.615980770 0.573189730 O3 O 1.055276710 0.620345590 0.225178380 O4 O 0.725026730 0.610832820 0.024553940 H13 H 1.031951550 0.614130260 -0.458468950 H14 H 0.901040000 0.618625460 0.458702020 H15 H 1.180249400 0.615137700 -0.741456650 H16 H 1.337278430 0.621180190 -0.496218330 H17 H 1.320703930 0.617978620 -0.820813430 H18 H 1.209246700 0.621495900 -0.086801660 H19 H 0.748351950 0.617048280 0.708201210 H20 H 0.879263450 0.612553120 -0.208969700 H21 H 0.600054050 0.616040700 0.991188960 H22 H 0.443025040 0.609998100 0.745950610 H23 H 0.459599480 0.613199710 1.070545780 H24 H 0.571056740 0.609682500 0.336533980 #END data_-171.059_quin_opt_62_14739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 17.2879 _cell_length_b 23.916 _cell_length_c 7.0813 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474730540 0.085313480 0.772041150 C2 C 0.569760070 0.164034310 0.788996660 C3 C 0.476787550 0.082077860 0.972065120 C4 C 0.427762390 0.048759740 0.670270360 C5 C 0.569216520 0.158620950 0.987930510 C6 C 0.522016760 0.127226610 0.669472770 C7 C 0.615445510 0.194372730 1.098789580 C8 C 0.662001950 0.240277390 0.814801260 C9 C 0.661039140 0.234535900 1.012479500 C10 C 0.616691650 0.205227370 0.705523110 C11 C 0.384647710 0.005670460 0.962897090 C12 C 0.289618210 -0.073050410 0.945941590 C13 C 0.382590730 0.008906050 0.762873130 C14 C 0.431615810 0.042224190 1.064667910 C15 C 0.290161750 -0.067637040 0.747007740 C16 C 0.337361440 -0.036242680 1.065465510 C17 C 0.243932810 -0.103388810 0.636148640 C18 C 0.197376400 -0.149293500 0.920136980 C19 C 0.198339210 -0.143552020 0.722458730 C20 C 0.242686700 -0.114243480 1.029415130 N1 N 0.523579640 0.118495970 1.072140510 N2 N 0.335798580 -0.027512080 0.662797780 O1 O 0.520958860 0.130650200 0.495807610 O2 O 0.338419430 -0.039666330 1.239130660 H1 H 0.524003900 0.115482160 1.214290480 H2 H 0.427910210 0.052646100 0.517449610 H3 H 0.614952650 0.190150400 1.251620900 H4 H 0.698023650 0.271935870 0.749139440 H5 H 0.696417380 0.261870480 1.099320980 H6 H 0.615675500 0.208180580 0.552657790 H7 H 0.335374350 -0.024498220 0.520647760 H8 H 0.431467980 0.038337830 1.217488660 H9 H 0.244425640 -0.099166530 0.483317370 H10 H 0.161354710 -0.180952030 0.985798820 H11 H 0.162960930 -0.170886650 0.635617300 H12 H 0.243702790 -0.117196710 1.182280470 C21 C 0.632564490 1.004201490 0.719588250 C22 C 0.537945770 0.925097250 0.711737970 C23 C 0.630046160 1.005687460 0.519360280 C24 C 0.679549800 1.041759270 0.817050710 C25 C 0.538018000 0.928776910 0.512348340 C26 C 0.585744110 0.963065730 0.826909910 C27 C 0.491747160 0.891943660 0.405712070 C28 C 0.446080990 0.848400530 0.694758950 C29 C 0.446573390 0.852420290 0.496586140 C30 C 0.491433630 0.884515930 0.799897080 C31 C 0.721771120 1.082403220 0.519695240 C32 C 0.816389810 1.161507500 0.527545500 C33 C 0.724289430 1.080917290 0.719923180 C34 C 0.674785860 1.044845460 0.422232740 C35 C 0.816317590 1.157827840 0.726935120 C36 C 0.768591560 1.123538990 0.412373530 C37 C 0.862588380 1.194661070 0.833571430 C38 C 0.908254520 1.238204240 0.544524530 C39 C 0.907762120 1.234184480 0.742697340 C40 C 0.862901880 1.202088840 0.439386400 N3 N 0.583239890 0.968280520 0.423576620 N4 N 0.771095750 1.118324250 0.815706810 O3 O 0.587206040 0.961159420 1.000823000 O4 O 0.767129530 1.125445360 0.238460440 H13 H 0.582483700 0.970053550 0.281196760 H14 H 0.679762500 1.039205400 0.970190920 H15 H 0.491877560 0.894834260 0.252523280 H16 H 0.410384990 0.817225470 0.764020500 H17 H 0.411158540 0.824240640 0.412974650 H18 H 0.492805080 0.882898490 0.952973490 H19 H 0.771851910 1.116551160 0.958086720 H20 H 0.674573170 1.047399330 0.269092530 H21 H 0.862458000 1.191770530 0.986760160 H22 H 0.943950510 1.269379350 0.475262960 H23 H 0.943177000 1.262364190 0.826308780 H24 H 0.861530480 1.203706300 0.286309960 #END data_-171.030_quin_opt_9_3731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.4533 _cell_length_b 4.2091 _cell_length_c 36.7772 _cell_angle_alpha 90.0 _cell_angle_beta 45.8925 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346072160 -15.365683230 0.312669870 C2 C 0.213233590 -15.689962120 0.391567710 C3 C 0.244232380 -15.440938280 0.312160130 C4 C 0.457945630 -15.173458070 0.274750940 C5 C 0.115404870 -15.756159070 0.388870840 C6 C 0.335001810 -15.489108340 0.353158110 C7 C -0.000070150 -15.948983430 0.426108190 C8 C 0.079553640 -16.007874450 0.468103570 C9 C -0.017086880 -16.072244870 0.465062740 C10 C 0.193082740 -15.818687960 0.431591500 C11 C 0.369259790 -15.128928810 0.235670010 C12 C 0.502098430 -14.804650050 0.156772140 C13 C 0.471099640 -15.053673880 0.236179720 C14 C 0.257386330 -15.321153780 0.273588930 C15 C 0.599927150 -14.738453090 0.159469010 C16 C 0.380330150 -15.005503510 0.195181750 C17 C 0.715402160 -14.545628920 0.122231670 C18 C 0.635778440 -14.486738020 0.080236260 C19 C 0.732418960 -14.422367600 0.083277090 C20 C 0.522249330 -14.675924520 0.116748330 N1 N 0.133481800 -15.632017770 0.349923600 N2 N 0.581850220 -14.862594200 0.198416230 O1 O 0.422454500 -15.426204060 0.354213790 O2 O 0.292877580 -15.068408220 0.194126020 H1 H 0.062214980 -15.681906290 0.348832170 H2 H 0.533530620 -15.121738290 0.276555520 H3 H -0.075127310 -15.999587700 0.423972940 H4 H 0.064873440 -16.106130410 0.498842700 H5 H -0.106490880 -16.220476140 0.493559040 H6 H 0.270154980 -15.763024960 0.432459390 H7 H 0.653116980 -14.812705750 0.199507710 H8 H 0.181801340 -15.372873570 0.271784340 H9 H 0.790459390 -14.495024590 0.124366870 H10 H 0.650458690 -14.388482190 0.049497100 H11 H 0.821823020 -14.274136270 0.054780740 H12 H 0.445177090 -14.731587320 0.115880430 #END data_-171.029_quin_opt_2_9386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.5125 _cell_length_b 7.0508 _cell_length_c 8.3922 _cell_angle_alpha 103.9672 _cell_angle_beta 93.1504 _cell_angle_gamma 108.7771 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598725260 -0.151064010 1.144096010 C2 C 0.445406460 -0.176479170 1.302014150 C3 C 0.595774880 -0.347469510 1.162740860 C4 C 0.674248880 -0.046936110 1.058899320 C5 C 0.446723990 -0.371533730 1.316311000 C6 C 0.522237860 -0.054814180 1.214211960 C7 C 0.372337530 -0.484549240 1.400961530 C8 C 0.296484420 -0.210383620 1.455978380 C9 C 0.298495060 -0.404157130 1.469493930 C10 C 0.369436850 -0.098978230 1.372975800 C11 C 0.744257510 -0.330065920 1.010124940 C12 C 0.897576370 -0.304650720 0.852206870 C13 C 0.747207950 -0.133660380 0.991480160 C14 C 0.668733910 -0.434193880 1.095321540 C15 C 0.896258850 -0.109596160 0.837910020 C16 C 0.820744930 -0.426315810 0.940008900 C17 C 0.970645270 0.003419410 0.753259590 C18 C 1.046498460 -0.270746170 0.698242810 C19 C 1.044487820 -0.076972650 0.684727260 C20 C 0.973546030 -0.382151550 0.781245380 N1 N 0.520590490 -0.449885290 1.247534980 N2 N 0.822392370 -0.031244660 0.906685940 O1 O 0.523609460 0.115633560 1.199219640 O2 O 0.819373450 -0.596763400 0.955001450 H1 H 0.519886330 -0.589526180 1.258993340 H2 H 0.673761530 0.102979800 1.047497910 H3 H 0.373472730 -0.634392470 1.411821480 H4 H 0.238168440 -0.149338330 1.510321530 H5 H 0.241527090 -0.492636040 1.534415200 H6 H 0.370761660 0.051051840 1.359633400 H7 H 0.823096440 0.108396250 0.895227610 H8 H 0.669221260 -0.584109790 1.106722940 H9 H 0.969510180 0.153262620 0.742399610 H10 H 1.104814510 -0.331791410 0.643899730 H11 H 1.101455890 0.011506240 0.619805960 H12 H 0.972221250 -0.532181690 0.794587690 #END data_-171.016_quin_opt_14_10034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1519 _cell_length_b 7.0654 _cell_length_c 32.0399 _cell_angle_alpha 90.0 _cell_angle_beta 115.4342 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.763570680 -0.248269630 0.529884540 C2 C 0.790462530 -0.269736640 0.610207420 C3 C 0.760874600 -0.448957590 0.528006760 C4 C 0.751716570 -0.143999350 0.491893380 C5 C 0.787127390 -0.469213550 0.606127910 C6 C 0.778784040 -0.147631750 0.571861830 C7 C 0.798535530 -0.582558930 0.643342070 C8 C 0.816272820 -0.299939960 0.688028840 C9 C 0.812860680 -0.498139120 0.683612500 C10 C 0.805155140 -0.188225820 0.651556240 C11 C 0.734459980 -0.435424860 0.450032900 C12 C 0.707568260 -0.413957880 0.369710020 C13 C 0.737156190 -0.234736930 0.451910670 C14 C 0.746314010 -0.539695180 0.488024020 C15 C 0.710903390 -0.214480970 0.373789520 C16 C 0.719246530 -0.536062780 0.408055580 C17 C 0.699495330 -0.101135560 0.336575400 C18 C 0.681758180 -0.383754550 0.291888620 C19 C 0.685170320 -0.185555390 0.296304970 C20 C 0.692875860 -0.495468700 0.328361220 N1 N 0.772774920 -0.551522820 0.565867360 N2 N 0.725255780 -0.132171720 0.414050040 O1 O 0.781315140 0.026576590 0.574112970 O2 O 0.716715780 -0.710271130 0.405804460 H1 H 0.770229830 -0.694079360 0.563710030 H2 H 0.754307100 0.009245990 0.494780130 H3 H 0.795953580 -0.735804010 0.640143800 H4 H 0.827571860 -0.235779870 0.719795160 H5 H 0.821505160 -0.586886360 0.712064750 H6 H 0.807335660 -0.034877230 0.653469680 H7 H 0.727800820 0.010384870 0.416207410 H8 H 0.743723470 -0.692940510 0.485137270 H9 H 0.702077340 0.052109470 0.339773640 H10 H 0.670459270 -0.447914660 0.260122300 H11 H 0.676525890 -0.096808200 0.267852680 H12 H 0.690695250 -0.648817310 0.326447750 #END data_-170.993_quin_opt_14_2564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.0651 _cell_length_b 24.8298 _cell_length_c 12.2718 _cell_angle_alpha 90.0 _cell_angle_beta 43.2195 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804430930 0.475340770 0.268373420 C2 C 1.065786220 0.552694080 0.078463490 C3 C 0.993994140 0.475121880 0.277075170 C4 C 0.589223400 0.438036320 0.356245020 C5 C 1.247629770 0.550326810 0.092320170 C6 C 0.832232930 0.514879890 0.166751470 C7 C 1.469288090 0.586979140 0.006519310 C8 C 1.328069040 0.627749970 -0.105272650 C9 C 1.507674240 0.625042970 -0.090654370 C10 C 1.110248320 0.591808720 -0.021217990 C11 C 0.747260840 0.400147560 0.461681790 C12 C 0.485905620 0.322794210 0.651591680 C13 C 0.557697710 0.400366410 0.452980000 C14 C 0.962468260 0.437451990 0.373810310 C15 C 0.304062080 0.325161480 0.637735000 C16 C 0.719458720 0.360608420 0.563303860 C17 C 0.082403870 0.288509160 0.723535750 C18 C 0.223623000 0.247738300 0.835327670 C19 C 0.044017800 0.250445300 0.820709390 C20 C 0.441443730 0.283679550 0.751273010 N1 N 1.207192080 0.512269020 0.189447130 N2 N 0.344499660 0.363219250 0.540608150 O1 O 0.669530770 0.515671520 0.157733540 O2 O 0.882161160 0.359816740 0.572321590 H1 H 1.339189410 0.511411130 0.197723890 H2 H 0.448845180 0.439589110 0.346140120 H3 H 1.608795280 0.585098300 0.017316000 H4 H 1.360727710 0.657788820 -0.181883960 H5 H 1.679144780 0.653096370 -0.156186570 H6 H 0.966810810 0.592446260 -0.028984580 H7 H 0.212502360 0.364077200 0.532331330 H8 H 1.102846480 0.435899210 0.383915200 H9 H -0.057103350 0.290389960 0.712739130 H10 H 0.190964410 0.217699410 0.911938930 H11 H -0.127452770 0.222391850 0.886241650 H12 H 0.584881120 0.283041990 0.759039710 C21 C 0.076266340 0.497657150 0.723188740 C22 C -0.184436710 0.420297630 0.913129690 C23 C -0.112325210 0.497523770 0.713755580 C24 C 0.290704400 0.535129390 0.635644330 C25 C -0.365330170 0.422313900 0.898542970 C26 C 0.048256440 0.458310720 0.825233140 C27 C -0.586179170 0.385477580 0.983982680 C28 C -0.446040430 0.345219270 1.096861800 C29 C -0.624704270 0.347577360 1.081517660 C30 C -0.229016370 0.381341940 1.013163350 C31 C 0.133812390 0.572491310 0.529092420 C32 C 0.394515360 0.649850870 0.339151520 C33 C 0.322403860 0.572624730 0.538525620 C34 C -0.080625560 0.535019090 0.616636720 C35 C 0.575408820 0.647834600 0.353738230 C36 C 0.161822400 0.611837760 0.427047910 C37 C 0.796257700 0.684670910 0.268298640 C38 C 0.656118880 0.724929260 0.155419560 C39 C 0.834782720 0.722571160 0.170763700 C40 C 0.439094820 0.688806590 0.239118010 N3 N -0.324763440 0.460211780 0.801062420 N4 N 0.534842200 0.609936740 0.451218670 O3 O 0.210119500 0.457825120 0.834886820 O4 O -0.000040940 0.612323420 0.417394430 H13 H -0.456073720 0.460819120 0.792265160 H14 H 0.430350270 0.533846160 0.646309680 H15 H -0.724956910 0.387088750 0.972625070 H16 H -0.478796940 0.315305220 1.173749260 H17 H -0.795545390 0.319379630 1.146766170 H18 H -0.086317780 0.380973760 1.021489490 H19 H 0.666152450 0.609329350 0.460016000 H20 H -0.220271430 0.536302320 0.605971370 H21 H 0.935035480 0.683059790 0.279656180 H22 H 0.688875310 0.754843340 0.078532140 H23 H 1.005623870 0.750768940 0.105515120 H24 H 0.296396340 0.689174780 0.230791760 #END data_-170.985_quin_opt_18_2760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 8.0667 _cell_length_b 25.9349 _cell_length_c 7.066 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304909140 0.410335690 0.507023690 C2 C 0.128428680 0.331165500 0.524546540 C3 C 0.306189580 0.411802690 0.707767420 C4 C 0.389762370 0.447937890 0.404637370 C5 C 0.134510120 0.334824790 0.724186190 C6 C 0.214256180 0.369176520 0.404344690 C7 C 0.051277490 0.297950040 0.835685320 C8 C -0.042615920 0.254409150 0.550928860 C9 C -0.035789240 0.258408110 0.749307190 C10 C 0.038939030 0.290563290 0.441023500 C11 C 0.477521300 0.488590050 0.698065400 C12 C 0.654001710 0.567760280 0.680542570 C13 C 0.476240800 0.487123090 0.497321690 C14 C 0.392668190 0.450987870 0.800451760 C15 C 0.647920270 0.564100980 0.480902930 C16 C 0.568174380 0.529749240 0.800744440 C17 C 0.731152790 0.600975720 0.369403760 C18 C 0.825046140 0.644516640 0.654160250 C19 C 0.818219460 0.640517680 0.455781920 C20 C 0.743491190 0.608362500 0.764065610 N1 N 0.221610880 0.374349020 0.808454410 N2 N 0.560819620 0.524576770 0.396634740 O1 O 0.211791680 0.367286860 0.230057720 O2 O 0.570638650 0.531638940 0.975031410 H1 H 0.224500520 0.376121730 0.951095800 H2 H 0.385577490 0.445395880 0.251277600 H3 H 0.056089460 0.300824970 0.989058550 H4 H -0.111342580 0.223218350 0.485223220 H5 H -0.099426880 0.230198500 0.836643270 H6 H 0.036931210 0.288961430 0.287609390 H7 H 0.557929930 0.522804010 0.253993290 H8 H 0.396853060 0.453529870 0.953811530 H9 H 0.726340870 0.598100840 0.216030590 H10 H 0.893772740 0.675707470 0.719865900 H11 H 0.881857150 0.668727340 0.368445890 H12 H 0.745499130 0.609964370 0.917479750 C21 C 0.522478990 -0.011410050 0.198061160 C22 C 0.345998520 0.067760140 0.180538250 C23 C 0.523759530 -0.012877050 -0.002682570 C24 C 0.607332180 -0.049012250 0.300447520 C25 C 0.352080060 0.064100840 -0.019101400 C26 C 0.431825970 0.029749120 0.300740130 C27 C 0.268847480 0.100975590 -0.130600560 C28 C 0.174953920 0.144516480 0.154155870 C29 C 0.181780700 0.140517520 -0.044222460 C30 C 0.256508820 0.108362350 0.264061260 C31 C 0.695091270 -0.089664400 0.007019510 C32 C 0.871571680 -0.168834630 0.024542410 C33 C 0.693810670 -0.088197440 0.207763220 C34 C 0.610238190 -0.052062230 -0.095366880 C35 C 0.865490140 -0.165175330 0.224182050 C36 C 0.785744400 -0.130823600 -0.095659490 C37 C 0.948722620 -0.202050070 0.335681250 C38 C 1.042616110 -0.245590990 0.050924800 C39 C 1.035789340 -0.241592020 0.249303130 C40 C 0.961061220 -0.209436850 -0.058980590 N3 N 0.439180870 0.024576610 -0.103369590 N4 N 0.778389440 -0.125651120 0.308450210 O3 O 0.429361390 0.031638780 0.475027100 O4 O 0.788208760 -0.132713300 -0.269946460 H13 H 0.442070580 0.022803900 -0.246010980 H14 H 0.603147220 -0.046470240 0.453807280 H15 H 0.273659520 0.098100660 -0.283973790 H16 H 0.106227220 0.175707280 0.219861480 H17 H 0.118143090 0.168727120 -0.131558560 H18 H 0.254500920 0.109964200 0.417475370 H19 H 0.775499680 -0.123878360 0.451091650 H20 H 0.614423140 -0.054604240 -0.248726640 H21 H 0.943910630 -0.199175180 0.489054420 H22 H 1.111342760 -0.276781820 -0.014780830 H23 H 1.099427000 -0.269801680 0.336639180 H24 H 0.963069220 -0.211038730 -0.212394730 #END data_-170.923_quin_opt_14_7721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 57.6242 _cell_length_b 7.0725 _cell_length_c 15.5501 _cell_angle_alpha 90.0 _cell_angle_beta 166.8512 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.573604740 0.711381170 0.603964910 C2 C 0.734033620 0.687222520 1.096452330 C3 C 0.579448850 0.910988960 0.617258350 C4 C 0.493281650 0.629695390 0.359613230 C5 C 0.735410040 0.886876380 1.095998630 C6 C 0.652107160 0.588092550 0.847531480 C7 C 0.814663850 0.977979730 1.336899340 C8 C 0.889979980 0.673121000 1.575036930 C9 C 0.890616590 0.871701080 1.572327590 C10 C 0.812250480 0.583212270 1.338753570 C11 C 0.424163480 0.941670060 0.140510740 C12 C 0.263734550 0.965828730 -0.351976940 C13 C 0.418319320 0.742062290 0.127217030 C14 C 0.504486540 1.023355880 0.384862360 C15 C 0.262358120 0.766174870 -0.351523240 C16 C 0.345661030 1.064958730 -0.103055890 C17 C 0.183104350 0.675071480 -0.592423880 C18 C 0.107788150 0.979930230 -0.830561740 C19 C 0.107151550 0.781350150 -0.827852400 C20 C 0.185517650 1.069838960 -0.594278380 N1 N 0.659399390 0.991061530 0.860467990 N2 N 0.338368740 0.661989770 -0.115992670 O1 O 0.648275160 0.414470840 0.839815120 O2 O 0.349492940 1.238580440 -0.095340000 H1 H 0.662071930 1.133316850 0.865545050 H2 H 0.491684120 0.476453660 0.358245400 H3 H 0.815592910 1.131397060 1.336155390 H4 H 0.949998780 0.591692110 1.761003770 H5 H 0.951334870 0.943420890 1.756871580 H6 H 0.808752900 0.430418630 1.331591220 H7 H 0.335696300 0.519734380 -0.121069400 H8 H 0.506084070 1.176597620 0.386230180 H9 H 0.182175190 0.521654220 -0.591680270 H10 H 0.047769280 1.061359140 -1.016528840 H11 H 0.046433170 0.709630410 -1.012396720 H12 H 0.189015200 1.222632640 -0.587116100 #END data_-170.920_quin_opt_1_1594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.2952 _cell_length_b 18.8726 _cell_length_c 11.3589 _cell_angle_alpha 131.2538 _cell_angle_beta 35.7006 _cell_angle_gamma 98.4991 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696992400 0.088520870 0.629445630 C2 C 0.923273870 -0.039095030 0.557825410 C3 C 1.287319480 -0.110278810 0.028932080 C4 C 0.311271800 0.243244030 0.945033790 C5 C 1.505612310 -0.233744290 -0.038869550 C6 C 0.484106200 0.134017520 0.926817470 C7 C 1.916568910 -0.396570610 -0.381541370 C8 C 1.170259220 -0.172214100 0.460298750 C9 C 1.748147210 -0.365129810 -0.132542930 C10 C 0.765669700 -0.011985920 0.798015000 C11 C 1.089140150 0.006205740 0.076609310 C12 C 0.862858820 0.133821660 0.148229460 C13 C 0.498813210 0.205005440 0.677122790 C14 C 1.474860720 -0.148517430 -0.238978920 C15 C 0.280520380 0.328470920 0.744924410 C16 C 1.302026320 -0.039290910 -0.220762600 C17 C -0.130436180 0.491297240 1.087596300 C18 C 0.615873640 0.266940760 0.245756110 C19 C 0.037985650 0.459856470 0.838597800 C20 C 1.020463170 0.106712580 -0.091960140 N1 N 1.667773210 -0.263097320 -0.281547130 N2 N 0.118359450 0.357823950 0.987601920 O1 O -0.027084080 0.305760630 1.448041450 O2 O 1.813216910 -0.211033980 -0.741986650 H1 H 2.085217880 -0.403332070 -0.708008700 H2 H -0.136532750 0.393141210 1.403449050 H3 H 2.363812500 -0.546021480 -0.839937390 H4 H 1.044619900 -0.149845040 0.649432410 H5 H 2.068493870 -0.491731180 -0.400780440 H6 H 0.315536140 0.139275180 1.256835900 H7 H -0.299085330 0.498058680 1.414063640 H8 H 1.922665270 -0.298414600 -0.697394190 H9 H -0.577679670 0.640748130 1.545992180 H10 H 0.741513100 0.244571730 0.056622380 H11 H -0.282360900 0.586457860 1.106835160 H12 H 1.470596680 -0.044548530 -0.550781110 #END data_-170.914_quin_opt_18_10293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 22.0427 _cell_length_b 19.1651 _cell_length_c 4.0034 _cell_angle_alpha 61.9768 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894590660 0.845114880 0.171317160 C2 C 0.823348460 0.753257520 0.084827110 C3 C 0.942653390 0.792316770 0.213783260 C4 C 0.906579220 0.914275270 0.193106560 C5 C 0.873223060 0.703138290 0.129717720 C6 C 0.831563540 0.827656990 0.103650560 C7 C 0.864061790 0.632340270 0.110454540 C8 C 0.756489570 0.661706860 0.002633390 C9 C 0.806389700 0.612294890 0.047693930 C10 C 0.765325240 0.731259860 0.021497240 C11 C 1.013490390 0.879515470 0.298755800 C12 C 1.084732590 0.971372820 0.385246120 C13 C 0.965427660 0.932313570 0.256289970 C14 C 1.001501860 0.810355120 0.276966310 C15 C 1.034857990 1.021492040 0.340355510 C16 C 1.076517540 0.896973390 0.366422300 C17 C 1.044019220 1.092290040 0.359618790 C18 C 1.151591460 1.062923430 0.467440200 C19 C 1.101691330 1.112335390 0.422379660 C20 C 1.142755790 0.993370430 0.448576350 N1 N 0.930397550 0.723754640 0.191940710 N2 N 0.977683540 1.000875730 0.278132420 O1 O 0.789252670 0.872825580 0.066048540 O2 O 1.118828400 0.851804740 0.404024960 H1 H 0.965309410 0.687166400 0.222349970 H2 H 0.868501530 0.953032360 0.159117770 H3 H 0.902438200 0.593905550 0.145017420 H4 H 0.711558010 0.645227920 -0.046337930 H5 H 0.799865440 0.557601110 0.033276320 H6 H 0.728144630 0.771095320 -0.011573070 H7 H 0.942771640 1.037463950 0.247722990 H8 H 1.039579540 0.771598030 0.310955100 H9 H 1.005642870 1.130724770 0.325056070 H10 H 1.196523030 1.079402350 0.516411780 H11 H 1.108215640 1.167029200 0.436797440 H12 H 1.179936440 0.953535000 0.481646570 C21 C 0.290951850 0.348707570 0.647941580 C22 C 0.363712740 0.256280110 1.134031740 C23 C 0.254773040 0.282490330 0.709423620 C24 C 0.272658530 0.424405570 0.384141400 C25 C 0.325653010 0.192813110 1.181794730 C26 C 0.348146770 0.338421430 0.861456510 C27 C 0.341644970 0.114849250 1.444420920 C28 C 0.432585010 0.163526400 1.608661700 C29 C 0.394425450 0.100852000 1.653912640 C30 C 0.417023450 0.240153100 1.350936850 C31 C 0.182870470 0.369718470 0.240627190 C32 C 0.110109580 0.462145930 -0.245463230 C33 C 0.219049290 0.435935710 0.179144900 C34 C 0.201163750 0.294020490 0.504427310 C35 C 0.148169310 0.525612930 -0.293226220 C36 C 0.125675510 0.380004630 0.027112200 C37 C 0.132177400 0.603576770 -0.555852350 C38 C 0.041237360 0.554899620 -0.720093380 C39 C 0.079396930 0.617574020 -0.765344330 C40 C 0.056798920 0.478272920 -0.462368530 N3 N 0.273239720 0.207514260 0.971694470 N4 N 0.200582560 0.510911800 -0.083126010 O3 O 0.380141690 0.395242320 0.811820370 O4 O 0.093680640 0.323183720 0.076747890 H13 H 0.246730640 0.161330640 1.011114520 H14 H 0.301670390 0.473431520 0.345768980 H15 H 0.312345150 0.066159910 1.480727950 H16 H 0.473804520 0.151659690 1.774750310 H17 H 0.406290070 0.040531410 1.855564760 H18 H 0.445120610 0.290241100 1.306883610 H19 H 0.227091680 0.557095390 -0.122545750 H20 H 0.172151890 0.244994540 0.542799740 H21 H 0.161477180 0.652266130 -0.592159690 H22 H 0.000017850 0.566766340 -0.886182250 H23 H 0.067532260 0.677894640 -0.966996760 H24 H 0.028701720 0.428184940 -0.418315350 #END data_-170.902_quin_opt_60_21752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,-y,1/2+z 4 1/2+x,1/2+y,1/2-z _cell_length_a 36.537 _cell_length_b 6.4374 _cell_length_c 13.2234 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112418630 0.068028990 0.579486300 C2 C 0.075329380 -0.245881300 0.623458090 C3 C 0.113210480 0.120257110 0.683717550 C4 C 0.130007970 0.195413340 0.509457840 C5 C 0.077127620 -0.185106820 0.726149550 C6 C 0.093076210 -0.120971330 0.543943710 C7 C 0.059903930 -0.307463020 0.800617860 C8 C 0.039408500 -0.548047090 0.670995010 C9 C 0.041360030 -0.486200460 0.772878430 C10 C 0.056282730 -0.428219110 0.597676980 C11 C 0.149239100 0.426411320 0.644876650 C12 C 0.186328350 0.740321740 0.600904860 C13 C 0.148447240 0.374183330 0.540645400 C14 C 0.131649780 0.299027030 0.714905120 C15 C 0.184530100 0.679547260 0.498213390 C16 C 0.168581550 0.615411710 0.680419250 C17 C 0.201753760 0.801903380 0.423745080 C18 C 0.222249190 1.042487580 0.553367920 C19 C 0.220297650 0.980640960 0.451484500 C20 C 0.205374950 0.922659610 0.626685950 N1 N 0.095673730 -0.006925590 0.752793800 N2 N 0.165984010 0.501366110 0.471569150 O1 O 0.092104260 -0.168789360 0.453720140 O2 O 0.169553440 0.663229930 0.770642800 H1 H 0.096656590 0.033131470 0.826531260 H2 H 0.128727870 0.149803770 0.430455110 H3 H 0.061314860 -0.260517330 0.879482630 H4 H 0.024776950 -0.688475790 0.650383750 H5 H 0.028197220 -0.579331930 0.830911550 H6 H 0.055461430 -0.470062560 0.518231370 H7 H 0.165001140 0.461308830 0.397831690 H8 H 0.132929890 0.344636610 0.793907850 H9 H 0.200342850 0.754957900 0.344880320 H10 H 0.236880720 1.182916420 0.573979180 H11 H 0.233460470 1.073772640 0.393451390 H12 H 0.206196280 0.964503140 0.706131570 C21 C 0.883648960 0.061142540 1.166238030 C22 C 0.921349580 -0.245756380 1.115091130 C23 C 0.883371100 0.125685100 1.063634110 C24 C 0.865523500 0.179374190 1.238974360 C25 C 0.920046770 -0.172899090 1.014221870 C26 C 0.903017170 -0.131131340 1.197219660 C27 C 0.937825190 -0.285593840 0.937179770 C28 C 0.957887710 -0.540544490 1.060666410 C29 C 0.956425890 -0.466718330 0.960627360 C30 C 0.940468060 -0.430224860 1.136504080 C31 C 0.846768560 0.425488280 1.109486360 C32 C 0.809067950 0.732387330 1.160633270 C33 C 0.847046430 0.360945850 1.212090290 C34 C 0.864894000 0.307256700 1.036750020 C35 C 0.810370760 0.659530040 1.261502520 C36 C 0.827400330 0.617762240 1.078504720 C37 C 0.792592370 0.772224710 1.338544630 C38 C 0.772529860 1.027175490 1.215058000 C39 C 0.773991680 0.953349340 1.315097050 C40 C 0.789949510 0.916855870 1.139220330 N3 N 0.901438480 0.007539460 0.991851690 N4 N 0.828979040 0.479091560 1.283872700 O3 O 0.903547270 -0.189594900 1.285973360 O4 O 0.826870280 0.676225990 0.989751040 H13 H 0.900815590 0.056288920 0.919334920 H14 H 0.866421100 0.124463670 1.316603090 H15 H 0.936794440 -0.229370280 0.859720800 H16 H 0.972570410 -0.682705510 1.077910530 H17 H 0.970018390 -0.552333060 0.900639930 H18 H 0.940900000 -0.481443740 1.214661320 H19 H 0.829601930 0.430341890 1.356389470 H20 H 0.863996390 0.362167230 0.959121300 H21 H 0.793623110 0.716001370 1.416003600 H22 H 0.757847180 1.169336650 1.197813890 H23 H 0.760399170 1.038964280 1.375084480 H24 H 0.789517550 0.968074830 1.061063080 #END data_-170.897_quin_opt_62_26521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 14.6029 _cell_length_b 28.9353 _cell_length_c 7.0714 _cell_angle_alpha 100.597 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607493260 0.488119750 0.233594070 C2 C 0.684703430 0.566554380 0.306844160 C3 C 0.612877480 0.485783370 0.431974800 C4 C 0.567577960 0.451275910 0.105365670 C5 C 0.687978910 0.562052460 0.502578690 C6 C 0.643850070 0.529387860 0.160626000 C7 C 0.727449520 0.598131260 0.639349520 C8 C 0.759797070 0.642550400 0.387197400 C9 C 0.762714010 0.637718140 0.581438580 C10 C 0.721109060 0.607181520 0.252516190 C11 C 0.538109990 0.409668000 0.368182370 C12 C 0.460899860 0.331233340 0.294932270 C13 C 0.532725810 0.412004350 0.169801640 C14 C 0.578025230 0.446511810 0.496410790 C15 C 0.457624380 0.335735250 0.099197740 C16 C 0.501753130 0.368399870 0.441150460 C17 C 0.418153830 0.299656480 -0.037573110 C18 C 0.385806310 0.255237300 0.214579000 C19 C 0.382889380 0.260069570 0.020337820 C20 C 0.424494320 0.290606180 0.349260210 N1 N 0.652631330 0.522490300 0.558407900 N2 N 0.492971900 0.375297400 0.043368550 O1 O 0.639761220 0.532026430 -0.011174250 O2 O 0.505842120 0.365761250 0.612950680 H1 H 0.655557440 0.520091760 0.698866860 H2 H 0.564862770 0.454471930 -0.045187730 H3 H 0.729905320 0.594609590 0.789677660 H4 H 0.787709330 0.673766960 0.343929910 H5 H 0.792947730 0.665307620 0.688096200 H6 H 0.717436960 0.609442140 0.101248430 H7 H 0.490045820 0.377695980 -0.097090420 H8 H 0.580740430 0.443315790 0.646964190 H9 H 0.415698010 0.303178100 -0.187901230 H10 H 0.357894100 0.224020720 0.257846490 H11 H 0.352655640 0.232480040 -0.086319780 H12 H 0.428166370 0.288345550 0.500528000 C21 C 0.291528000 0.080145550 0.657009330 C22 C 0.217106400 0.159074930 0.689087920 C23 C 0.295727680 0.078200730 0.455218400 C24 C 0.325611080 0.042878920 0.735898690 C25 C 0.223308000 0.154949940 0.487026600 C26 C 0.251263790 0.121448110 0.785546310 C27 C 0.190088360 0.191465160 0.398564110 C28 C 0.145166400 0.235568860 0.710790910 C29 C 0.151657750 0.231109110 0.509778520 C30 C 0.177697600 0.199771100 0.798109360 C31 C 0.368139910 0.001619260 0.416810670 C32 C 0.442561460 -0.077310150 0.384732030 C33 C 0.363940180 0.003564060 0.618601550 C34 C 0.334056880 0.038885870 0.337921270 C35 C 0.436359860 -0.073185160 0.586793350 C36 C 0.408404170 -0.039683320 0.288273640 C37 C 0.469579450 -0.109700360 0.675255880 C38 C 0.514501370 -0.153804090 0.363029040 C39 C 0.508010020 -0.149344340 0.564041430 C40 C 0.481970170 -0.118006330 0.275710590 N3 N 0.261721000 0.115326430 0.377935310 N4 N 0.397946920 -0.033561670 0.695884600 O3 O 0.247046990 0.123750250 0.961128760 O4 O 0.412620830 -0.041985490 0.112691150 H13 H 0.265586710 0.113200730 0.234097350 H14 H 0.321039580 0.045784200 0.890948510 H15 H 0.194911760 0.188232700 0.243290510 H16 H 0.114873150 0.266835360 0.796085580 H17 H 0.126303720 0.259036350 0.440065260 H18 H 0.174057210 0.201735140 0.952625630 H19 H 0.394081200 -0.031435920 0.839722640 H20 H 0.338628380 0.035980590 0.182871440 H21 H 0.464756060 -0.106467950 0.830529410 H22 H 0.544794580 -0.185070610 0.277734320 H23 H 0.533364060 -0.177271620 0.633754610 H24 H 0.485610610 -0.119970380 0.121194280 #END data_-170.870_quin_opt_15_18284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 31.8168 _cell_length_b 7.0551 _cell_length_c 20.7198 _cell_angle_alpha 90.0 _cell_angle_beta 140.9092 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252931240 1.261943010 0.621431640 C2 C 0.176531270 1.235338150 0.625361820 C3 C 0.258901420 1.061529190 0.628571440 C4 C 0.287074930 1.368563460 0.616138310 C5 C 0.184613900 1.036282820 0.632417780 C6 C 0.210681260 1.359810960 0.619470020 C7 C 0.151371540 0.920637090 0.637961110 C8 C 0.102655970 1.200152760 0.629433230 C9 C 0.111042310 1.002397650 0.636441910 C10 C 0.135242170 1.314125330 0.624006430 C11 C 0.333139370 1.080036980 0.624900650 C12 C 0.409539400 1.106641830 0.620970540 C13 C 0.327169240 1.280450800 0.617760910 C14 C 0.298995700 0.973416500 0.630193940 C15 C 0.401456770 1.305697160 0.613914570 C16 C 0.375389370 0.982169000 0.626862230 C17 C 0.434699120 1.421342930 0.608371280 C18 C 0.483414730 1.141827240 0.616899230 C19 C 0.475028400 1.339582360 0.609890540 C20 C 0.450828540 1.027854670 0.622326030 N1 N 0.224871950 0.956626490 0.633835080 N2 N 0.361198720 1.385353460 0.612497240 O1 O 0.204898130 1.533740020 0.613287160 O2 O 0.381172580 0.808239950 0.633045260 H1 H 0.229780820 0.814290270 0.638696700 H2 H 0.281140200 1.521509440 0.610764380 H3 H 0.157643010 0.767720150 0.643380180 H4 H 0.070902030 1.262218890 0.628334400 H5 H 0.085651020 0.911888910 0.640726790 H6 H 0.130208380 1.467230550 0.618548860 H7 H 0.356289800 1.527689720 0.607635590 H8 H 0.304930430 0.820470520 0.635567870 H9 H 0.428427700 1.574259820 0.602952240 H10 H 0.515168720 1.079761100 0.617998130 H11 H 0.500419750 1.430091050 0.605605700 H12 H 0.455862330 0.874749420 0.627783570 C21 C 0.152387210 -0.220983370 0.375985270 C22 C 0.227492760 -0.188979050 0.369740780 C23 C 0.147205370 -0.020473610 0.371754500 C24 C 0.118501310 -0.330263480 0.381037470 C25 C 0.220231450 0.010025220 0.365648640 C26 C 0.193539230 -0.316152860 0.375150160 C27 C 0.253263680 0.128286950 0.360500370 C28 C 0.300149620 -0.148554720 0.363560290 C29 C 0.292585520 0.049125830 0.359508330 C30 C 0.267766910 -0.265090800 0.368591120 C31 C 0.074251920 -0.044219240 0.377775120 C32 C -0.000853670 -0.076223540 0.384019540 C33 C 0.079433710 -0.244728990 0.382005820 C34 C 0.108137820 0.065060890 0.372722950 C35 C 0.006407630 -0.275227820 0.388111680 C36 C 0.033099900 0.050950280 0.378610260 C37 C -0.026624590 -0.393489580 0.393259920 C38 C -0.073510580 -0.116647900 0.390199920 C39 C -0.065946480 -0.314328440 0.394251890 C40 C -0.041127860 -0.000111810 0.385169090 N3 N 0.180972750 0.087079470 0.366712200 N4 N 0.045666330 -0.352282040 0.387048160 O3 O 0.198627430 -0.490123980 0.378787530 O4 O 0.028011610 0.224921390 0.374972720 H13 H 0.176638570 0.229422190 0.363943110 H14 H 0.123809110 -0.483184720 0.384142770 H15 H 0.247624270 0.281160400 0.357360300 H16 H 0.331118040 -0.208567210 0.362712760 H17 H 0.317824130 0.141635900 0.355555010 H18 H 0.272190190 -0.418238060 0.371810170 H19 H 0.050000560 -0.494624800 0.389817280 H20 H 0.102830010 0.217982130 0.369617650 H21 H -0.020985240 -0.546362980 0.396399950 H22 H -0.104479040 -0.056635390 0.391047380 H23 H -0.091185140 -0.406838480 0.398205170 H24 H -0.045551150 0.153035470 0.381950080 #END data_-170.809_quin_opt_62_19938__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 13.2733 _cell_length_b 36.6019 _cell_length_c 6.3644 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635827500 0.071469920 0.675159040 C2 C 0.591795600 0.034136330 0.991329770 C3 C 0.531941230 0.072547490 0.622904620 C4 C 0.705723990 0.089043720 0.546694690 C5 C 0.489449410 0.036226250 0.930465540 C6 C 0.671147620 0.051844130 0.865325770 C7 C 0.415129810 0.019033280 1.053882480 C8 C 0.544216980 -0.002008350 1.295689100 C9 C 0.442676990 0.000234250 1.233742730 C10 C 0.617388020 0.014834970 1.174820570 C11 C 0.570853710 0.108823210 0.314560640 C12 C 0.614885610 0.146156780 -0.001610220 C13 C 0.674739980 0.107745620 0.366814930 C14 C 0.500957210 0.091249440 0.443024920 C15 C 0.717231790 0.144066870 0.059254010 C16 C 0.535533580 0.128449020 0.124393840 C17 C 0.791551410 0.161259810 -0.064162850 C18 C 0.662464240 0.182301430 -0.305969610 C19 C 0.764004230 0.180058830 -0.244023240 C20 C 0.589293190 0.165458110 -0.185101080 N1 N 0.462993960 0.055024450 0.751162310 N2 N 0.743687240 0.125268690 0.238557160 O1 O 0.761071020 0.050622020 0.913184370 O2 O 0.445610190 0.129671090 0.076535050 H1 H 0.389503690 0.056212680 0.711068830 H2 H 0.784461400 0.087540520 0.592364550 H3 H 0.336530360 0.020668490 1.006866010 H4 H 0.564680680 -0.016837730 1.437003450 H5 H 0.384761310 -0.012902220 1.327686340 H6 H 0.696569580 0.013793650 1.216698200 H7 H 0.817177510 0.124080450 0.278650860 H8 H 0.422219800 0.092752640 0.397355060 H9 H 0.870150850 0.159624610 -0.017146590 H10 H 0.642000540 0.197130800 -0.447284100 H11 H 0.821919910 0.193195310 -0.337967060 H12 H 0.510111630 0.166499450 -0.226978780 C21 C 0.859072900 0.373197810 0.822315410 C22 C 0.813558740 0.410703740 0.507736290 C23 C 0.755506860 0.372276680 0.877359170 C24 C 0.929536160 0.355467480 0.948704850 C25 C 0.711573170 0.408765000 0.571337360 C26 C 0.893459680 0.392824440 0.631408970 C27 C 0.636713670 0.426120280 0.450110480 C28 C 0.764556340 0.447022960 0.205051350 C29 C 0.663381650 0.444929860 0.269711160 C30 C 0.838256020 0.430020040 0.323764560 C31 C 0.795866990 0.335839600 1.184261070 C32 C 0.841381150 0.298333680 1.498840320 C33 C 0.899433030 0.336760740 1.129217450 C34 C 0.725403710 0.353569900 1.057871710 C35 C 0.943366720 0.300272410 1.435239260 C36 C 0.761480200 0.316212940 1.375167590 C37 C 1.018226230 0.282917160 1.556466060 C38 C 0.890383560 0.262014490 1.801525330 C39 C 0.991558240 0.264107590 1.736865520 C40 C 0.816683870 0.279017410 1.682812110 N3 N 0.685993360 0.389954610 0.751150240 N4 N 0.968946520 0.319082780 1.255426450 O3 O 0.983093270 0.393911970 0.581139070 O4 O 0.671846620 0.315125460 1.425437680 H13 H 0.612743610 0.388876070 0.793212380 H14 H 1.008001970 0.356854010 0.900928330 H15 H 0.558392480 0.424601090 0.499228450 H16 H 0.784330130 0.461862590 0.063345900 H17 H 0.605055770 0.458192120 0.177471400 H18 H 0.917183580 0.430942760 0.279763310 H19 H 1.042196270 0.320161330 1.213364100 H20 H 0.646937900 0.352183370 1.105648230 H21 H 1.096547410 0.284436340 1.507348310 H22 H 0.870609770 0.247174880 1.943230910 H23 H 1.049884130 0.250845320 1.829105500 H24 H 0.737756310 0.278094670 1.726813440 #END data_-170.798_quin_opt_33_4511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 16.3371 _cell_length_b 12.8363 _cell_length_c 7.0626 _cell_angle_alpha 97.515 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073659880 0.852778170 0.379547730 C2 C 0.226588890 0.856612460 0.396905950 C3 C 0.071534870 0.861205220 0.581832750 C4 C 0.000664680 0.847034010 0.276524480 C5 C 0.220253410 0.864859920 0.598082670 C6 C 0.152773840 0.850041630 0.275927480 C7 C 0.291850030 0.871007420 0.710295180 C8 C 0.374845720 0.860802880 0.423207020 C9 C 0.367856750 0.868971620 0.623113010 C10 C 0.304662570 0.854721560 0.312595250 C11 C -0.076833240 0.857915280 0.572356530 C12 C -0.229762270 0.854080910 0.554998330 C13 C -0.074708250 0.849488150 0.370071530 C14 C -0.003838090 0.863659470 0.675379820 C15 C -0.223426790 0.845833450 0.353821610 C16 C -0.155947250 0.860651850 0.675976820 C17 C -0.295023360 0.839685910 0.241609060 C18 C -0.378019080 0.849890390 0.528697230 C19 C -0.371030110 0.841721650 0.328791240 C20 C -0.307835930 0.855971710 0.639309000 N1 N 0.144258300 0.866834240 0.683141020 N2 N -0.147431740 0.843859180 0.268763290 O1 O 0.155802750 0.842759030 0.100300870 O2 O -0.158976160 0.867934280 0.851603420 H1 H 0.141236550 0.872975130 0.826895870 H2 H 0.005044360 0.840630290 0.121980050 H3 H 0.286860380 0.877340070 0.864849410 H4 H 0.434815570 0.859287350 0.356884690 H5 H 0.422619930 0.873789640 0.711012910 H6 H 0.307202940 0.848321360 0.158003240 H7 H -0.144409910 0.837718320 0.125008390 H8 H -0.008217770 0.870063180 0.829924250 H9 H -0.290033800 0.833353230 0.087054880 H10 H -0.437988950 0.851405850 0.595019580 H11 H -0.425793370 0.836903600 0.240891400 H12 H -0.310376350 0.862371950 0.793901050 C21 C 0.756961970 0.099548700 1.158170080 C22 C 0.604115080 0.096923840 1.178287680 C23 C 0.759927610 0.107592610 1.360358000 C24 C 0.829524260 0.097002450 1.053846120 C25 C 0.611286260 0.105063120 1.379301490 C26 C 0.677422480 0.093744110 1.056011070 C27 C 0.540160690 0.107955580 1.492776920 C28 C 0.455977290 0.094676460 1.207245040 C29 C 0.463796630 0.102792000 1.406979250 C30 C 0.525696100 0.091846510 1.095401630 C31 C 0.908246760 0.110307680 1.348177090 C32 C 1.061093680 0.112932620 1.328059520 C33 C 0.905281150 0.102263840 1.145989190 C34 C 0.835684520 0.112853890 1.452501070 C35 C 1.053922500 0.104793330 1.127045710 C36 C 0.987786300 0.116112230 1.450336120 C37 C 1.125048010 0.101900900 1.013570250 C38 C 1.209231440 0.115180100 1.299102150 C39 C 1.201412100 0.107064560 1.099367950 C40 C 1.139512620 0.118010050 1.410945560 N3 N 0.687629900 0.110115060 1.462970470 N4 N 0.977578900 0.099741360 1.043376740 O3 O 0.673663820 0.086724740 0.880488100 O4 O 0.991544960 0.123131780 1.625859130 H13 H 0.691249100 0.115679790 1.606590720 H14 H 0.824502510 0.090818970 0.899430180 H15 H 0.545792350 0.114212250 1.647204000 H16 H 0.395735730 0.090712410 1.142016990 H17 H 0.409402370 0.105056800 1.495838410 H18 H 0.522513390 0.085657720 0.940895910 H19 H 0.973959630 0.094176590 0.899756450 H20 H 0.840706270 0.119037370 1.606917000 H21 H 1.119416430 0.095644270 0.859143230 H22 H 1.269473020 0.119144220 1.364330230 H23 H 1.255806430 0.104799790 1.010508830 H24 H 1.142695390 0.124198800 1.565451310 #END data_-170.798_quin_opt_33_238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 13.818 _cell_length_b 16.3371 _cell_length_c 7.0626 _cell_angle_alpha 90.0 _cell_angle_beta 112.9311 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.603035780 1.091753120 0.000219810 C2 C 0.605660640 0.938906210 0.022962340 C3 C 0.594991880 1.094718770 0.194363810 C4 C 0.605582020 1.164315410 -0.101557930 C5 C 0.597521360 0.946077410 0.215836850 C6 C 0.608840360 1.012213610 -0.096134570 C7 C 0.594628900 0.874951850 0.326419840 C8 C 0.607908010 0.790768410 0.054167140 C9 C 0.599792480 0.798587770 0.245785790 C10 C 0.610737960 0.860487220 -0.054846340 C11 C 0.592276800 1.243037940 0.179467760 C12 C 0.589651870 1.395884870 0.156725190 C13 C 0.600320640 1.240072310 -0.014676280 C14 C 0.589730600 1.170475700 0.281245560 C15 C 0.597791150 1.388713670 -0.036149320 C16 C 0.586472260 1.322577490 0.275822200 C17 C 0.600683580 1.459839180 -0.146732370 C18 C 0.587404400 1.544022640 0.125520290 C19 C 0.595519930 1.536203280 -0.066098360 C20 C 0.584574440 1.474303830 0.234533760 N1 N 0.592469430 1.022421070 0.294453860 N2 N 0.602843120 1.312370060 -0.114766270 O1 O 0.615859730 1.008454930 -0.264638150 O2 O 0.579452710 1.326336170 0.444325640 H1 H 0.586904700 1.026040280 0.432509360 H2 H 0.611765500 1.159293640 -0.249790370 H3 H 0.588372240 0.880583530 0.474590240 H4 H 0.611872060 0.730526840 -0.007096830 H5 H 0.597527680 0.744193520 0.332380170 H6 H 0.616926740 0.857304500 -0.203163260 H7 H 0.608407880 1.308750770 -0.252821780 H8 H 0.583547120 1.175497470 0.429478000 H9 H 0.606940200 1.454207580 -0.294902750 H10 H 0.583440280 1.604264240 0.186784210 H11 H 0.597784690 1.590597620 -0.152692730 H12 H 0.578385700 1.477486610 0.382850750 C21 C 0.350643210 0.076832880 0.523648330 C22 C 0.346808950 0.229761910 0.537172180 C23 C 0.342216140 0.074707890 0.717506260 C24 C 0.356387350 0.003837660 0.426369280 C25 C 0.338561470 0.223426450 0.730101400 C26 C 0.353379780 0.155946840 0.422764590 C27 C 0.332413970 0.295023090 0.836166360 C28 C 0.342618570 0.378018760 0.559282760 C29 C 0.334449810 0.371029810 0.751019980 C30 C 0.348699880 0.307835590 0.454752360 C31 C 0.345506040 -0.073660230 0.711320040 C32 C 0.349340370 -0.226589280 0.697796280 C33 C 0.353933180 -0.071535260 0.517462200 C34 C 0.339761860 -0.000665060 0.808599090 C35 C 0.357587850 -0.220253830 0.504867060 C36 C 0.342769440 -0.152774240 0.812203780 C37 C 0.363735380 -0.291850410 0.398802100 C38 C 0.353530860 -0.374846100 0.675685780 C39 C 0.361699620 -0.367857150 0.483948560 C40 C 0.347449540 -0.304662930 0.780216180 N3 N 0.336587130 0.147431350 0.813185460 N4 N 0.359562150 -0.144258770 0.421783000 O3 O 0.360662390 0.158975720 0.254420620 O4 O 0.335486990 -0.155803120 0.980547920 H13 H 0.330446220 0.144409620 0.950799390 H14 H 0.362791090 0.008217320 0.278228590 H15 H 0.326081310 0.290033470 0.984387920 H16 H 0.344134120 0.437988600 0.494475950 H17 H 0.329631790 0.425793010 0.834101820 H18 H 0.355100100 0.310375930 0.306560590 H19 H 0.365703030 -0.141236960 0.284168980 H20 H 0.333358130 -0.005044720 0.956739780 H21 H 0.370068080 -0.286860870 0.250580620 H22 H 0.352015370 -0.434815970 0.740492670 H23 H 0.366517660 -0.422620440 0.400866810 H24 H 0.341049290 -0.307203330 0.928407950 #END data_-170.796_quin_opt_5_13695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 24.2319 _cell_length_b 7.0704 _cell_length_c 8.7135 _cell_angle_alpha 90.0 _cell_angle_beta 82.1732 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458961270 1.127127050 0.176138040 C2 C 0.377249940 1.095871450 0.030728440 C3 C 0.461668050 0.926863660 0.182778570 C4 C 0.497245250 1.235932760 0.243314340 C5 C 0.382186180 0.897089350 0.041419760 C6 C 0.415814650 1.222540800 0.098352210 C7 C 0.344737140 0.779309770 -0.024274380 C8 C 0.298133180 1.056189460 -0.110121890 C9 C 0.303405360 0.858725650 -0.098820640 C10 C 0.334828640 1.172250410 -0.045700550 C11 C 0.541038750 0.949899350 0.323861880 C12 C 0.622750070 0.981154920 0.469271590 C13 C 0.538331970 1.150162710 0.317221460 C14 C 0.502754810 0.841093610 0.256685570 C15 C 0.617813830 1.179937020 0.458580270 C16 C 0.584185420 0.854485570 0.401647710 C17 C 0.655262840 1.297716630 0.524274410 C18 C 0.701866790 1.020836930 0.610122030 C19 C 0.696594610 1.218300730 0.598820780 C20 C 0.665171330 0.904775980 0.545700690 N1 N 0.423504030 0.819779290 0.115871250 N2 N 0.576496020 1.257247050 0.384128790 O1 O 0.412834120 1.396304210 0.091445280 O2 O 0.587165890 0.680722140 0.408554860 H1 H 0.426295510 0.677615180 0.121794550 H2 H 0.493695280 1.388677610 0.235641090 H3 H 0.348594600 0.626606370 -0.015942780 H4 H 0.265537210 1.116405350 -0.168867010 H5 H 0.274786610 0.766588700 -0.149059730 H6 H 0.332276500 1.325214980 -0.051676820 H7 H 0.573704520 1.399411210 0.378205370 H8 H 0.506304780 0.688348760 0.264358830 H9 H 0.651405410 1.450419990 0.515942930 H10 H 0.734462750 0.960621010 0.668867270 H11 H 0.725213390 1.310437640 0.649059990 H12 H 0.667723510 0.751811370 0.551676960 #END data_-170.794_quin_opt_14_5799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.4774 _cell_length_b 24.3088 _cell_length_c 7.0388 _cell_angle_alpha 100.0759 _cell_angle_beta 109.1425 _cell_angle_gamma 95.838 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239337340 1.038366350 0.166641970 C2 C 0.119107620 1.117271190 0.291235160 C3 C 0.147296250 1.038109890 -0.038372320 C4 C 0.340617870 1.000330560 0.202263670 C5 C 0.030617510 1.114822120 0.083423420 C6 C 0.229235590 1.078716850 0.344117990 C7 C -0.073838720 1.152192400 0.037279220 C8 C -0.001750430 1.193832950 0.402513110 C9 C -0.089186200 1.191037220 0.195370010 C10 C 0.100896500 1.157187010 0.448363270 C11 C 0.260662700 0.961633710 -0.166641830 C12 C 0.380892370 0.882728830 -0.291235060 C13 C 0.352703730 0.961890140 0.038372420 C14 C 0.159382240 0.999669490 -0.202263610 C15 C 0.469382480 0.885177910 -0.083423320 C16 C 0.270764520 0.921283200 -0.344117930 C17 C 0.573838640 0.847807640 -0.037279040 C18 C 0.501750290 0.806167050 -0.402512970 C19 C 0.589186070 0.808962780 -0.195369870 C20 C 0.399103360 0.842812980 -0.448363130 N1 N 0.046968260 1.075984510 -0.072524900 N2 N 0.453031790 0.924015500 0.072524920 O1 O 0.308288800 1.079553440 0.523213620 O2 O 0.191711120 0.920446550 -0.523213560 H1 H -0.017136760 1.075090550 -0.219623530 H2 H 0.408891570 1.001939340 0.361452820 H3 H -0.141732600 1.150247440 -0.122486050 H4 H -0.015013650 1.224487400 0.524773670 H5 H -0.170009920 1.219640560 0.157996970 H6 H 0.170587480 1.157863270 0.605891990 H7 H 0.517136800 0.924909520 0.219623670 H8 H 0.091108540 0.998060710 -0.361452760 H9 H 0.641732520 0.849752550 0.122486110 H10 H 0.515013450 0.775512560 -0.524773560 H11 H 0.670009780 0.780359390 -0.157996950 H12 H 0.329412450 0.842136710 -0.605891930 C21 C 0.859418370 0.539681390 0.479501650 C22 C 1.086126810 0.616597370 0.649472810 C23 C 0.860479730 0.535025070 0.678108010 C24 C 0.749191760 0.504666540 0.304356210 C25 C 1.080974070 0.609816510 0.842779940 C26 C 0.974363200 0.581464540 0.455698730 C27 C 1.189281520 0.643980150 1.025641120 C28 C 1.306040430 0.691024680 0.823641810 C29 C 1.299904520 0.683931700 1.015036820 C30 C 1.199883640 0.657535230 0.643784560 C31 C 0.640581580 0.460318630 0.520498390 C32 C 0.413873150 0.383402610 0.350527220 C33 C 0.639520230 0.464974920 0.321892020 C34 C 0.750808080 0.495333480 0.695643800 C35 C 0.419025900 0.390183480 0.157220090 C36 C 0.525636640 0.418535470 0.544301280 C37 C 0.310718560 0.356019850 -0.025641070 C38 C 0.193959660 0.308975280 0.176358240 C39 C 0.200095570 0.316068260 -0.015036770 C40 C 0.300116460 0.342464730 0.356215490 N3 N 0.970300800 0.569918750 0.851284950 N4 N 0.529699050 0.430081230 0.148715050 O3 O 0.975185630 0.586108800 0.284447270 O4 O 0.524814360 0.413891150 0.715552750 H13 H 0.968661210 0.565915690 0.990892790 H14 H 0.752478690 0.509607560 0.155377850 H15 H 1.185142600 0.638708560 1.174027400 H16 H 1.393384720 0.722498350 0.817722570 H17 H 1.382765330 0.710037350 1.156955230 H18 H 1.200410510 0.661564560 0.492916470 H19 H 0.531338730 0.434084340 0.009107240 H20 H 0.747521150 0.490392450 0.844622160 H21 H 0.314857390 0.361291380 -0.174027380 H22 H 0.106615390 0.277501570 0.182277480 H23 H 0.117234680 0.289962550 -0.156955210 H24 H 0.299589470 0.338435390 0.507083550 #END data_-170.783_quin_opt_15_9773__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 32.9833 _cell_length_b 7.0592 _cell_length_c 14.1974 _cell_angle_alpha 90.0 _cell_angle_beta 62.0406 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283765890 0.722221030 0.800158850 C2 C 0.205744740 0.751837920 0.957231870 C3 C 0.286320310 0.922865220 0.794337140 C4 C 0.320327930 0.614029740 0.726921880 C5 C 0.210434410 0.951045060 0.947066410 C6 C 0.242585270 0.625760500 0.883436520 C7 C 0.174661930 1.068241490 1.018729030 C8 C 0.130189320 0.789947630 1.109384950 C9 C 0.135201570 0.987841430 1.098561950 C10 C 0.165246000 0.674457380 1.039129290 C11 C 0.362089170 0.901431770 0.641894200 C12 C 0.440110320 0.871814900 0.484821110 C13 C 0.359534750 0.700787600 0.647715850 C14 C 0.325527170 1.009623080 0.715131140 C15 C 0.435420660 0.672607750 0.494986570 C16 C 0.403269830 0.997892330 0.558616500 C17 C 0.471193100 0.555411300 0.423323990 C18 C 0.515665710 0.833705180 0.332667990 C19 C 0.510653460 0.635811380 0.343490990 C20 C 0.480609030 0.949195420 0.402923660 N1 N 0.249878140 1.029335280 0.867301020 N2 N 0.395976960 0.594317560 0.574751930 O1 O 0.239764190 0.451653490 0.889715750 O2 O 0.406090880 1.171999350 0.552337160 H1 H 0.252497650 1.171785600 0.861725300 H2 H 0.316964210 0.460963980 0.734192350 H3 H 0.178327150 1.221272780 1.010792800 H4 H 0.099070550 0.728959630 1.172321410 H5 H 0.107859840 1.079535850 1.153357130 H6 H 0.162829280 0.521191670 1.044535160 H7 H 0.393357420 0.451867200 0.580327750 H8 H 0.328890890 1.162688840 0.707860670 H9 H 0.467527920 0.402380060 0.431260110 H10 H 0.546784490 0.894693190 0.269731460 H11 H 0.537995230 0.544117000 0.288695710 H12 H 0.483025780 1.102461160 0.397517750 C21 C 0.247617320 0.418100570 0.625194610 C22 C 0.325207990 0.448226260 0.466710770 C23 C 0.243350360 0.618158510 0.625585130 C24 C 0.212064610 0.309929530 0.701655210 C25 C 0.318823020 0.646841990 0.471500440 C26 C 0.289530710 0.322226030 0.544217570 C27 C 0.353510760 0.763979850 0.396375900 C28 C 0.400265660 0.486790850 0.312935650 C29 C 0.393570100 0.684096280 0.318420980 C30 C 0.366277550 0.371364120 0.386601190 C31 C 0.167936570 0.596192430 0.779199620 C32 C 0.090345890 0.566066760 0.937683530 C33 C 0.172203530 0.396134500 0.778809170 C34 C 0.203489240 0.704363480 0.702739050 C35 C 0.096730870 0.367451030 0.932893860 C36 C 0.126023140 0.692066980 0.860176690 C37 C 0.062043160 0.250313150 1.008018370 C38 C 0.015288260 0.527502180 1.091458690 C39 C 0.021983810 0.330196750 1.085973350 C40 C 0.049276370 0.642928910 1.017793150 N3 N 0.278798280 0.724617810 0.549445130 N4 N 0.136755570 0.289675230 0.854949200 O3 O 0.293836440 0.148630880 0.542646560 O4 O 0.121717450 0.865662160 0.861747810 H13 H 0.274964440 0.866619010 0.551172000 H14 H 0.216731610 0.157324900 0.698516960 H15 H 0.348543350 0.916556470 0.400182910 H16 H 0.431836140 0.426205160 0.251414510 H17 H 0.420064550 0.775735670 0.260922360 H18 H 0.370001320 0.218546620 0.385340510 H19 H 0.140589450 0.147673980 0.853222230 H20 H 0.198822250 0.856968110 0.705877300 H21 H 0.067010540 0.097736580 1.004211460 H22 H -0.016282220 0.588087900 1.152979900 H23 H -0.004510670 0.238557400 1.143472080 H24 H 0.045552560 0.795746420 1.019053860 #END data_-170.771_quin_opt_20_11880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 11.3821 _cell_length_b 8.4069 _cell_length_c 31.1319 _cell_angle_alpha 90.0 _cell_angle_beta 80.2969 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190581960 0.336606660 0.508658460 C2 C 0.180452140 0.351356270 0.589455250 C3 C 0.288081330 0.230164640 0.506743990 C4 C 0.149833570 0.379202640 0.470466300 C5 C 0.277964230 0.244892370 0.585316090 C6 C 0.131216360 0.403308350 0.550896550 C7 C 0.323262680 0.197205100 0.622735390 C8 C 0.175126470 0.360599900 0.667750810 C9 C 0.272116110 0.254714390 0.663270390 C10 C 0.130449660 0.407701200 0.631071010 C11 C 0.301355090 0.211855160 0.428334820 C12 C 0.311484970 0.197105620 0.347538010 C13 C 0.203855770 0.318297250 0.430249270 C14 C 0.342103470 0.169259120 0.466526940 C15 C 0.213972880 0.303569520 0.351677170 C16 C 0.360720670 0.145153410 0.386096700 C17 C 0.168674430 0.351256860 0.314257890 C18 C 0.316810710 0.187862130 0.269242450 C19 C 0.219821060 0.293747630 0.273722870 C20 C 0.361487510 0.140760820 0.305922250 N1 N 0.328067380 0.188468380 0.544797040 N2 N 0.163869720 0.359993440 0.392196190 O1 O 0.046415450 0.495896400 0.553185300 O2 O 0.445521720 0.052565550 0.383807940 H1 H 0.397396870 0.112383450 0.542647380 H2 H 0.075028370 0.460977760 0.473385150 H3 H 0.398192000 0.115396110 0.619490700 H4 H 0.135966110 0.404696120 0.699722890 H5 H 0.307736820 0.217120330 0.691885390 H6 H 0.055810600 0.489166170 0.633019840 H7 H 0.094540170 0.436078380 0.394345890 H8 H 0.416908670 0.087484000 0.463608100 H9 H 0.093745170 0.433065850 0.317502540 H10 H 0.355971130 0.143765970 0.237270360 H11 H 0.184200420 0.331341690 0.245107830 H12 H 0.436126570 0.059295790 0.303973390 C21 C 0.363677730 0.672457690 0.473412750 C22 C 0.396251500 0.632347080 0.392654580 C23 C 0.460591500 0.568123620 0.475437270 C24 C 0.302619270 0.740734610 0.511534680 C25 C 0.491933330 0.529385070 0.396902440 C26 C 0.326391870 0.710018330 0.431133160 C27 C 0.557219650 0.456691470 0.359558070 C28 C 0.432435950 0.588650110 0.314401550 C29 C 0.527395100 0.486464110 0.318989860 C30 C 0.368123250 0.660190540 0.351007600 C31 C 0.432611480 0.603373970 0.553812850 C32 C 0.400037670 0.643484500 0.634571030 C33 C 0.335697680 0.707707950 0.551788350 C34 C 0.493669970 0.535097080 0.515690950 C35 C 0.304355840 0.746446500 0.630323170 C36 C 0.469897370 0.565813370 0.596092460 C37 C 0.239069490 0.819140060 0.667667530 C38 C 0.363853140 0.687181340 0.712824060 C39 C 0.268893990 0.789367340 0.708235750 C40 C 0.428165840 0.615640910 0.676218010 N3 N 0.520756970 0.500743580 0.437453500 N4 N 0.275532230 0.775088030 0.589772140 O3 O 0.242444210 0.800373790 0.428749080 O4 O 0.553844920 0.475457700 0.598476550 H13 H 0.589512760 0.427131290 0.439680870 H14 H 0.228999990 0.819857750 0.508532300 H15 H 0.630707260 0.377614480 0.362886240 H16 H 0.410080860 0.610848850 0.282404640 H17 H 0.578346550 0.429825690 0.290433270 H18 H 0.294218540 0.739765520 0.348974820 H19 H 0.206776450 0.848700370 0.587544730 H20 H 0.567289260 0.455973950 0.518693320 H21 H 0.165581860 0.898217010 0.664339390 H22 H 0.386208200 0.664982510 0.744820990 H23 H 0.217942540 0.846005710 0.736792380 H24 H 0.502070590 0.536065970 0.678250820 #END data_-170.726_quin_opt_20_6158__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 11.7345 _cell_length_b 7.9394 _cell_length_c 32.1946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9462 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -7.404654240 1.751908950 0.959693500 C2 C -7.308400870 1.514865830 0.997023370 C3 C -7.504401950 1.651514730 0.957201340 C4 C -7.404577950 1.913589790 0.942817210 C5 C -7.410478800 1.421290560 0.993492800 C6 C -7.300144590 1.686925630 0.980100520 C7 C -7.415991030 1.257021330 1.009953160 C8 C -7.219713070 1.280263100 1.033147420 C9 C -7.321617410 1.188305610 1.029464690 C10 C -7.214002660 1.441585340 1.017007650 C11 C -7.601397670 1.877794890 0.920955850 C12 C -7.697651050 2.114838000 0.883625960 C13 C -7.501649960 1.978189110 0.923447990 C14 C -7.601474020 1.716114130 0.937832150 C15 C -7.595573120 2.208413270 0.887156520 C16 C -7.705907390 1.942778300 0.900548840 C17 C -7.590060830 2.372682420 0.870696170 C18 C -7.786338790 2.349440640 0.847501870 C19 C -7.684434450 2.441398120 0.851184600 C20 C -7.792049200 2.188118400 0.863641650 N1 N -7.503820210 1.491093480 0.974014390 N2 N -7.502231770 2.138610440 0.906634930 O1 O -7.212734580 1.772329140 0.982558020 O2 O -7.793317340 1.857374680 0.898091280 H1 H -7.575793140 1.422118570 0.971937060 H2 H -7.326478480 1.986164740 0.945389470 H3 H -7.494496020 1.185314010 1.007210440 H4 H -7.146445850 1.224775990 1.048513750 H5 H -7.326847870 1.061617090 1.042045080 H6 H -7.137151370 1.516955850 1.019144460 H7 H -7.430258770 2.207585270 0.908712290 H8 H -7.679573490 1.643539180 0.935259890 H9 H -7.511555900 2.444389820 0.873438860 H10 H -7.859606020 2.404927730 0.832135520 H11 H -7.679204060 2.568086730 0.838604180 H12 H -7.868900550 2.112747970 0.861504840 C21 C -7.527807040 1.245338760 0.170292080 C22 C -7.432412880 1.482657280 0.132878540 C23 C -7.627471590 1.346007130 0.173198590 C24 C -7.527354410 1.083396770 0.187015040 C25 C -7.534383810 1.576497950 0.136824450 C26 C -7.423781430 1.310309970 0.149612050 C27 C -7.540261640 1.741038940 0.120537270 C28 C -7.344555370 1.717540490 0.096692720 C29 C -7.446349350 1.809760470 0.100788710 C30 C -7.338486540 1.555950820 0.112661470 C31 C -7.723632180 1.119470660 0.209540310 C32 C -7.819026350 0.882152160 0.246953880 C33 C -7.623967640 1.018802300 0.206633830 C34 C -7.724084880 1.281412570 0.192817340 C35 C -7.717055420 0.788311490 0.243007970 C36 C -7.827657850 1.054499370 0.230220340 C37 C -7.711177530 0.623770580 0.259295140 C38 C -7.906883800 0.647269040 0.283139730 C39 C -7.805089820 0.555049060 0.279043730 C40 C -7.912952630 0.808858710 0.267170980 N3 N -7.627264930 1.506686490 0.156535560 N4 N -7.624174360 0.858122860 0.223296860 O3 O -7.336450420 1.224670450 0.146793890 O4 O -7.914988820 1.140139000 0.233038560 H13 H -7.699171780 1.575854900 0.158908580 H14 H -7.449333890 1.010616770 0.184124070 H15 H -7.618683720 1.812949950 0.123599180 H16 H -7.271651170 1.773035490 0.081144400 H17 H -7.451858980 1.936659890 0.088345020 H18 H -7.261704180 1.480372440 0.110207300 H19 H -7.552267440 0.788954530 0.220923800 H20 H -7.802105400 1.354192570 0.195708310 H21 H -7.632755520 0.551859500 0.256233270 H22 H -7.979788010 0.591774050 0.298688070 H23 H -7.799580260 0.428149570 0.291487460 H24 H -7.989735060 0.884437010 0.269625150 #END data_-170.584_quin_opt_1_754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 28.2668 _cell_length_b 6.3333 _cell_length_c 17.1254 _cell_angle_alpha 75.1207 _cell_angle_beta 53.5864 _cell_angle_gamma 128.029 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.137247080 1.314870080 -0.002318930 C2 C 1.579235390 3.254026290 -0.599712990 C3 C 0.937521020 0.707533040 0.194779370 C4 C 1.016725890 0.660416180 0.194681330 C5 C 1.368041020 2.595433240 -0.386908880 C6 C 1.473538020 2.640764400 -0.416349700 C7 C 1.475488090 3.205041540 -0.569579440 C8 C 1.998507800 5.106265600 -1.169777060 C9 C 1.786593650 4.442899180 -0.955575230 C10 C 1.893830030 4.510655470 -0.991381010 C11 C 0.501424900 -1.195728920 0.781615570 C12 C 0.059436640 -3.134885040 1.379009530 C13 C 0.701151010 -0.588391780 0.584517170 C14 C 0.621945830 -0.541276040 0.584615670 C15 C 0.270631010 -2.476291980 1.166205420 C16 C 0.165133700 -2.521624260 1.195646700 C17 C 0.163184210 -3.085899240 1.348875610 C18 C -0.359835450 -4.987123220 1.949073140 C19 C -0.147921300 -4.323756800 1.734871300 C20 C -0.255157680 -4.391513100 1.770677090 N1 N 1.058944350 1.363626470 -0.002851540 N2 N 0.579727420 -1.244486250 0.782148440 O1 O 1.650472910 3.183392950 -0.592191510 O2 O -0.011800830 -3.064251610 1.371487950 H1 H 0.912098870 0.911106330 0.143873780 H2 H 1.177624410 1.160410530 0.032971660 H3 H 1.312872780 2.697491600 -0.405604550 H4 H 2.241641820 6.075965560 -1.472072960 H5 H 1.866739390 4.903046470 -1.093272850 H6 H 2.049170270 4.986570970 -1.145616640 H7 H 0.726573120 -0.791965160 0.635422860 H8 H 0.461047310 -1.041270390 0.746325350 H9 H 0.325799310 -2.578350260 1.184900980 H10 H -0.602969420 -5.956823090 2.251368930 H11 H -0.228067260 -4.783905050 1.872569190 H12 H -0.410498190 -4.867429620 1.924913080 #END data_-170.574_quin_opt_4_182__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.6536 _cell_length_b 7.1087 _cell_length_c 1978.5138 _cell_angle_alpha 90.0 _cell_angle_beta 179.5541 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 23.662975620 0.387015640 0.076953090 C2 C 71.322341420 0.383797080 0.237015140 C3 C 24.032242840 0.187422070 0.078190970 C4 C 0.434281150 0.481943940 -0.001058120 C5 C 70.374140100 0.184909010 0.233828050 C6 C 47.744615380 0.496344570 0.157831540 C7 C 93.216649430 0.080799890 0.310542480 C8 C 117.577267210 0.371346020 0.392360830 C9 C 116.418777230 0.173650040 0.388467430 C10 C 95.181293550 0.474002820 0.317145870 C11 C -22.162892580 0.183296880 -0.076952810 C12 C -69.822269640 0.186515420 -0.237014900 C13 C -22.532171330 0.382890420 -0.078190730 C14 C 1.065787010 0.088368540 0.001058350 C15 C -68.874068200 0.385403480 -0.233827810 C16 C -46.244547220 0.073967910 -0.157831310 C17 C -91.716563110 0.489512630 -0.310542190 C18 C -93.681218490 0.096309690 -0.317145610 N1 N 47.166003270 0.094156040 0.155883120 N2 N -45.665945910 0.476156430 -0.155882930 O1 O 47.792727450 0.669742910 0.157995170 O2 O -46.292667150 -0.099430440 -0.157994970 H1 H 46.966255690 -0.047806100 0.155211850 H2 H 1.008573840 0.634680450 0.000872230 H3 H 92.450074420 -0.072007290 0.307965970 H4 H 135.895918100 0.442174390 0.453884390 H5 H 133.902499770 0.091980600 0.447185040 H6 H 95.185077570 0.626623210 0.317160470 H7 H -45.466172520 0.618118620 -0.155211570 H8 H 0.491494320 -0.064367970 -0.000872000 H9 H -90.950013960 0.642319760 -0.307965760 H10 H -93.685016850 -0.056310740 -0.317160260 #END data_-170.573_quin_opt_9_1366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 7.0733 _cell_length_b 15.3657 _cell_length_c 22.6749 _cell_angle_alpha 75.0448 _cell_angle_beta 45.6506 _cell_angle_gamma 99.0666 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.521034780 0.634447140 0.671398810 C2 C 0.860125790 0.631921820 0.518369930 C3 C 0.314453890 0.628102970 0.673251850 C4 C 0.453548420 0.638584450 0.744594970 C5 C 0.644894810 0.625713950 0.524414180 C6 C 0.808696010 0.636692610 0.592382660 C7 C 0.699905700 0.621259000 0.452627450 C8 C 1.179322260 0.629099800 0.370040230 C9 C 0.963849730 0.622952470 0.376734150 C10 C 1.126045530 0.633515160 0.440396440 C11 C -0.022011380 0.630201210 0.821765260 C12 C -0.361102390 0.632726600 0.974794140 C13 C 0.184569510 0.636545440 0.819912220 C14 C 0.045474770 0.626063860 0.748569180 C15 C -0.145871410 0.638934470 0.968749880 C16 C -0.309672810 0.627955700 0.900781480 C17 C -0.200882100 0.643389450 1.040536540 C18 C -0.680298650 0.635548720 1.123123760 C19 C -0.464826120 0.641696050 1.116429840 C20 C -0.627021920 0.631133360 1.052767550 N1 N 0.383061950 0.624060440 0.600311780 N2 N 0.115961250 0.640587940 0.892852360 O1 O 0.990799610 0.642175700 0.589594010 O2 O -0.491776200 0.622472780 0.903570050 H1 H 0.232510830 0.619391340 0.603228730 H2 H 0.617823970 0.643416880 0.740411380 H3 H 0.534270200 0.616492350 0.457392940 H4 H 1.385134030 0.630370610 0.310150550 H5 H 1.003828000 0.619450970 0.321836760 H6 H 1.286030320 0.638330650 0.438073720 H7 H 0.266512560 0.645257010 0.889935350 H8 H -0.118800780 0.621231430 0.752752770 H9 H -0.035246800 0.648156130 1.035771110 H10 H -0.886110410 0.634277980 1.183013430 H11 H -0.504804580 0.645197580 1.171327290 H12 H -0.787006910 0.626317830 1.055090330 C21 C 1.185968080 1.385591650 -0.080489010 C22 C 1.525149220 1.383122770 -0.233546050 C23 C 0.979325300 1.379196010 -0.078613730 C24 C 1.118608510 1.389830370 -0.007341740 C25 C 1.309726840 1.376767920 -0.227431990 C26 C 1.473695660 1.387884160 -0.159526730 C27 C 1.364732830 1.372301560 -0.299214800 C28 C 1.844634860 1.380504480 -0.381977390 C29 C 1.628938200 1.374186030 -0.375201630 C30 C 1.791284440 1.384872990 -0.311596110 C31 C 0.643095300 1.381477990 0.069808120 C32 C 0.303913980 1.383946800 0.222865220 C33 C 0.849737900 1.387873570 0.067932900 C34 C 0.710454770 1.377239310 -0.003339120 C35 C 0.519336370 1.390301660 0.216751150 C36 C 0.355367610 1.379185510 0.148845870 C37 C 0.464330480 1.394767980 0.288533930 C38 C -0.015571730 1.386564980 0.371296590 C39 C 0.200124930 1.392883440 0.364520820 C40 C 0.037778690 1.382196480 0.300915310 N3 N 1.047705930 1.374977680 -0.151467860 N4 N 0.781357170 1.392091930 0.140787060 O3 O 1.655879980 1.393431840 -0.162344590 O4 O 0.173183050 1.373637670 0.151663820 H13 H 0.897598410 1.370632790 -0.148714740 H14 H 1.282875610 1.394660720 -0.011521700 H15 H 1.198947570 1.367419990 -0.294394680 H16 H 2.050618740 1.381900710 -0.441928310 H17 H 1.668990110 1.370733000 -0.430124530 H18 H 1.951374190 1.389770410 -0.313957030 H19 H 0.931464970 1.396436860 0.138033840 H20 H 0.546187670 1.372408960 0.000840840 H21 H 0.630115460 1.399649520 0.283713910 H22 H -0.221555790 1.385168690 0.431247570 H23 H 0.160072740 1.396336440 0.419443820 H24 H -0.122311160 1.377299090 0.303276260 #END data_-170.518_quin_opt_15_17093__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.084 _cell_length_b 9.8908 _cell_length_c 43.9236 _cell_angle_alpha 90.0 _cell_angle_beta 106.1784 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297627080 0.097162850 0.468022770 C2 C 0.379772860 0.286942580 0.507147180 C3 C 0.497774040 0.093992570 0.467956680 C4 C 0.164273420 0.006783250 0.449136980 C5 C 0.577018500 0.278588890 0.505991410 C6 C 0.228209780 0.195641450 0.487996070 C7 C 0.718924740 0.367168840 0.524552300 C8 C 0.468845370 0.470835080 0.545116330 C9 C 0.664547370 0.461683840 0.543787720 C10 C 0.329121720 0.384030220 0.526913610 C11 C 0.425430990 -0.090248700 0.430044590 C12 C 0.343285200 -0.280028410 0.390920160 C13 C 0.225284020 -0.087078400 0.430110660 C14 C 0.558784680 0.000130800 0.448930370 C15 C 0.146039560 -0.271674710 0.392075930 C16 C 0.494848320 -0.188727400 0.410071280 C17 C 0.004133300 -0.360254570 0.373515040 C18 C 0.254212650 -0.463920790 0.352950990 C19 C 0.058510650 -0.454769550 0.354279600 C20 C 0.393936300 -0.377115930 0.371153700 N1 N 0.629297460 0.184071060 0.486760230 N2 N 0.093760630 -0.177156990 0.411307100 O1 O 0.054944560 0.199855270 0.488358300 O2 O 0.668113480 -0.192941070 0.409709010 H1 H 0.770941880 0.179788330 0.486369220 H2 H 0.012526080 0.012644540 0.449886890 H3 H 0.870406700 0.360600000 0.523632860 H4 H 0.428387750 0.545412080 0.560296150 H5 H 0.775154950 0.529407370 0.557996300 H6 H 0.176558420 0.387572560 0.527203260 H7 H -0.047883810 -0.172874180 0.411698130 H8 H 0.710532020 -0.005730490 0.448180460 H9 H -0.147348660 -0.353685800 0.374434450 H10 H 0.294670250 -0.538497760 0.337771150 H11 H -0.052096930 -0.522493150 0.340070990 H12 H 0.546499620 -0.380658360 0.370864060 C21 C 0.930765800 0.813063050 0.178919060 C22 C 0.843364700 1.002861100 0.139866460 C23 C 0.731210300 0.808087650 0.179279640 C24 C 1.066385500 0.723519120 0.197632340 C25 C 0.646853500 0.992707290 0.141313840 C26 C 0.997176150 0.912554580 0.158818630 C27 C 0.502753310 1.080368210 0.122938430 C28 C 0.749221820 1.186687090 0.101980720 C29 C 0.554273630 1.175746300 0.103598880 C30 C 0.891094470 1.100788530 0.120000730 C31 C 0.808671020 0.623763250 0.217132750 C32 C 0.896072140 0.433965220 0.256185370 C33 C 1.008226540 0.628738670 0.216772200 C34 C 0.673051310 0.713307090 0.198419480 C35 C 1.092583340 0.444119030 0.254738000 C36 C 0.742260660 0.524271620 0.237233190 C37 C 1.236683550 0.356458210 0.273113400 C38 C 0.990215060 0.250139350 0.294071130 C39 C 1.185163250 0.261080140 0.292452970 C40 C 0.848342410 0.336037910 0.276051120 N3 N 0.597425810 0.897345380 0.160646030 N4 N 1.142011020 0.539480850 0.235405810 O3 O 1.169886850 0.918337000 0.158201080 O4 O 0.569550010 0.518489350 0.237850770 H13 H 0.456254440 0.891778510 0.161245770 H14 H 1.217585420 0.730762570 0.196658290 H15 H 0.351839820 1.072416290 0.124081840 H16 H 0.787431490 1.261923080 0.086722350 H17 H 0.441993280 1.242748490 0.089535180 H18 H 1.043174050 1.105711480 0.119486310 H19 H 1.283182390 0.545047780 0.234806040 H20 H 0.521851390 0.706063630 0.199393530 H21 H 1.387597040 0.364410060 0.271970010 H22 H 0.952005410 0.174903390 0.309329520 H23 H 1.297443590 0.194077880 0.306516700 H24 H 0.696262810 0.331114870 0.276565550 #END data_-170.511_quin_opt_9_3217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.0584 _cell_length_b 36.534 _cell_length_c 6.1204 _cell_angle_alpha 90.0 _cell_angle_beta 70.4023 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148079020 0.145852770 1.030170190 C2 C 0.019372700 0.183711640 1.390499620 C3 C -0.052258990 0.142845340 1.029839250 C4 C 0.304081090 0.128958550 0.855928370 C5 C -0.176808600 0.179655550 1.380291110 C6 C 0.193872120 0.166816140 1.213984110 C7 C -0.340947380 0.196102870 1.551396560 C8 C -0.114830220 0.220320390 1.739946560 C9 C -0.309271450 0.216113580 1.728185480 C10 C 0.046671580 0.204196620 1.572240540 C11 C 0.065299910 0.106061210 0.680279000 C12 C 0.194006210 0.068202320 0.319949580 C13 C 0.265637900 0.109068610 0.680609960 C14 C -0.090702150 0.122955440 0.854520650 C15 C 0.390187510 0.072258410 0.330158100 C16 C 0.019506820 0.085097840 0.496464910 C17 C 0.554326270 0.055811090 0.159052820 C18 C 0.328209090 0.031593540 -0.029497160 C19 C 0.522650330 0.035800360 -0.017736080 C20 C 0.166707300 0.047717310 0.138208850 N1 N -0.206364220 0.159681780 1.203447580 N2 N 0.419743150 0.092232180 0.507001460 O1 O 0.366949310 0.169724870 1.217046030 O2 O -0.153570420 0.082189060 0.493403200 H1 H -0.347573070 0.157222150 1.199433460 H2 H 0.455123390 0.131936010 0.862694110 H3 H -0.491575060 0.192956010 1.543266980 H4 H -0.092302040 0.236075100 1.879506290 H5 H -0.436875080 0.228677130 1.859073950 H6 H 0.199115390 0.206729420 1.574624320 H7 H 0.560952000 0.094691830 0.511015730 H8 H -0.241744450 0.119977970 0.847754910 H9 H 0.704953950 0.058957920 0.167182250 H10 H 0.305680900 0.015838810 -0.169056880 H11 H 0.650253960 0.023236770 -0.148624700 H12 H 0.014263500 0.045184510 0.135824910 #END data_-170.488_quin_opt_62_22420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 9.1037 _cell_length_b 25.5099 _cell_length_c 13.2931 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.631839700 -0.005370510 -0.009053010 C2 C 0.812305590 -0.079219200 -0.016504420 C3 C 0.631004320 -0.004429240 -0.115783460 C4 C 0.544863050 0.029900440 0.044481050 C5 C 0.806546260 -0.076228450 -0.122699400 C6 C 0.724274910 -0.043525310 0.046489280 C7 C 0.891900470 -0.110843740 -0.181094260 C8 C 0.987256000 -0.150841430 -0.028721800 C9 C 0.980728450 -0.147530490 -0.134254310 C10 C 0.903612630 -0.116899370 0.028843040 C11 C 0.455854010 0.067173050 -0.112433340 C12 C 0.275388170 0.141021770 -0.104981930 C13 C 0.456689440 0.066231810 -0.005702900 C14 C 0.542830570 0.031902110 -0.165967410 C15 C 0.281147500 0.138031020 0.001213050 C16 C 0.363418700 0.105327860 -0.167975650 C17 C 0.195793390 0.172646300 0.059607920 C18 C 0.100437890 0.212644030 -0.092764550 C19 C 0.106965450 0.209333090 0.012767960 C20 C 0.184081260 0.178701960 -0.150329390 N1 N 0.717685950 -0.039555550 -0.168417630 N2 N 0.370007710 0.101358130 0.046931260 O1 O 0.726385930 -0.044917500 0.139167780 O2 O 0.361307870 0.106720110 -0.260654140 H1 H 0.715118400 -0.038218210 -0.244274510 H2 H 0.548773700 0.027857720 0.126052150 H3 H 0.887332560 -0.108486650 -0.262680080 H4 H 1.057375340 -0.179784380 0.006934360 H5 H 1.046001130 -0.174017890 -0.180010360 H6 H 0.905309190 -0.118068360 0.110420730 H7 H 0.372575320 0.100020750 0.122788170 H8 H 0.538919920 0.033944830 -0.247538510 H9 H 0.200361230 0.170289260 0.141193710 H10 H 0.030318600 0.241587010 -0.128420720 H11 H 0.041692710 0.235820540 0.058523990 H12 H 0.182384610 0.179870970 -0.231907090 C21 C 0.369644130 1.005352450 0.390313570 C22 C 0.188636200 1.079038920 0.397508390 C23 C 0.368357050 1.003847500 0.497018120 C24 C 0.457875830 0.970423710 0.336916640 C25 C 0.192294670 1.075490680 0.503683850 C26 C 0.278112740 1.043737980 0.334654830 C27 C 0.105592010 1.109739160 0.561943340 C28 C 0.013060580 1.150477490 0.409476890 C29 C 0.017502190 1.146613080 0.514990950 C30 C 0.098032270 1.116896680 0.352044350 C31 C 0.543955660 0.932382130 0.493917860 C32 C 0.724963560 0.858695620 0.486723050 C33 C 0.545242700 0.933887050 0.387213320 C34 C 0.455724070 0.967310860 0.547314810 C35 C 0.721305090 0.862243870 0.380547590 C36 C 0.635487150 0.893996600 0.549576620 C37 C 0.808007640 0.827995400 0.322288090 C38 C 0.900539030 0.787257040 0.474754550 C39 C 0.896097420 0.791121440 0.369240490 C40 C 0.815567340 0.820837840 0.532187090 N3 N 0.280439090 1.038636560 0.549515250 N4 N 0.633160760 0.899097980 0.334716210 O3 O 0.277841680 1.045618690 0.241997020 O4 O 0.635758040 0.892115830 0.642234430 H13 H 0.281501670 1.036899940 0.625359230 H14 H 0.455580270 0.972895010 0.255360400 H15 H 0.108546210 1.106953870 0.643514350 H16 H -0.056502250 1.179561220 0.373731450 H17 H -0.048823700 1.172814160 0.560643640 H18 H 0.097955590 1.118495790 0.270485290 H19 H 0.632098120 0.900834650 0.258872200 H20 H 0.458019620 0.964839560 0.628871050 H21 H 0.805053500 0.830780640 0.240717100 H22 H 0.970101830 0.758173270 0.510499990 H23 H 0.962423370 0.764920310 0.323587830 H24 H 0.815644120 0.819238720 0.613746160 #END data_-170.484_quin_opt_15_10351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 47.9935 _cell_length_b 7.0594 _cell_length_c 14.6569 _cell_angle_alpha 70.2478 _cell_angle_beta 45.6208 _cell_angle_gamma 55.6182 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083812170 0.757954530 0.254291330 C2 C 0.043703050 0.763428780 0.488576060 C3 C 0.078800780 0.569329200 0.265722910 C4 C 0.105541970 0.843620890 0.135607610 C5 C 0.039831090 0.575168090 0.493498910 C6 C 0.066160770 0.865607850 0.367325540 C7 C 0.018193500 0.480819360 0.610730420 C8 C 0.004530200 0.760031430 0.716410440 C9 C 0.000867120 0.572842940 0.720242120 C10 C 0.025768530 0.853045430 0.601440940 C11 C 0.117465740 0.557344810 0.038991780 C12 C 0.157574900 0.551870440 -0.195293010 C13 C 0.122477160 0.745970010 0.027560140 C14 C 0.095735940 0.471678470 0.157675440 C15 C 0.161446850 0.740131120 -0.200215860 C16 C 0.135117140 0.449691500 -0.074042500 C17 C 0.183084450 0.834479830 -0.317447290 C18 C 0.196747770 0.555267650 -0.423127370 C19 C 0.200410860 0.742456140 -0.426959060 C20 C 0.175509450 0.462253640 -0.308157870 N1 N 0.057202690 0.485164250 0.383858110 N2 N 0.144075250 0.830134980 -0.090575120 O1 O 0.070201230 1.029557170 0.359207130 O2 O 0.131076750 0.285741920 -0.065924140 H1 H 0.053964700 0.351177530 0.389727320 H2 H 0.108664410 0.988087010 0.131067990 H3 H 0.015250950 0.336169080 0.614325630 H4 H -0.009203550 0.830325030 0.802991400 H5 H -0.015751000 0.498793520 0.810068640 H6 H 0.029352910 0.997360050 0.594106590 H7 H 0.147313210 0.964121800 -0.096444200 H8 H 0.092613510 0.327212340 0.162215060 H9 H 0.186027020 0.979130010 -0.321042630 H10 H 0.210481560 0.484973930 -0.509708390 H11 H 0.217029000 0.816505450 -0.516785700 H12 H 0.171925070 0.317939040 -0.300823590 C21 C 0.372840200 1.506495890 0.527080790 C22 C 0.412602900 1.487799390 0.293565770 C23 C 0.369222330 1.313255570 0.536751710 C24 C 0.355314890 1.605869060 0.635520010 C25 C 0.407881750 1.295736060 0.309659190 C26 C 0.395112710 1.604412110 0.402706360 C27 C 0.424919760 1.187543360 0.203639010 C28 C 0.451036480 1.460526710 0.067464080 C29 C 0.446158890 1.269701900 0.084520810 C30 C 0.434332980 1.567207700 0.171379940 C31 C 0.330580190 1.324205280 0.763502090 C32 C 0.290817450 1.342901860 0.997017170 C33 C 0.334198020 1.517445680 0.753831220 C34 C 0.348105490 1.224832040 0.655062940 C35 C 0.295538600 1.534965190 0.980923740 C36 C 0.308307680 1.226288990 0.887876580 C37 C 0.278500600 1.643157970 1.086943850 C38 C 0.252383840 1.370174700 1.223118850 C39 C 0.257261430 1.560999500 1.206062110 C40 C 0.269087340 1.263493700 1.119202990 N3 N 0.386688130 1.215572300 0.428684610 N4 N 0.316732230 1.615128870 0.861898390 O3 O 0.398567390 1.772157280 0.392495100 O4 O 0.304852930 1.058544050 0.898087900 H13 H 0.383790830 1.078035800 0.437819700 H14 H 0.358792130 1.753492410 0.623919010 H15 H 0.421260320 1.039993430 0.216190420 H16 H 0.467752270 1.523010930 -0.026439320 H17 H 0.459170750 1.184932210 0.003485070 H18 H 0.437345800 1.714847940 0.162580610 H19 H 0.319629550 1.752665380 0.852763170 H20 H 0.344628260 1.077208690 0.666663930 H21 H 0.282160000 1.790707890 1.074392580 H22 H 0.235668020 1.307690550 1.317022310 H23 H 0.244249540 1.645769190 1.287097990 H24 H 0.266074520 1.115853380 1.128002380 #END data_-170.482_quin_opt_61_1698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,1/2+y,+z 4 1/2+x,+y,1/2-z _cell_length_a 24.3532 _cell_length_b 28.421 _cell_length_c 5.6453 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826233630 0.398659240 0.999086380 C2 C 0.831041470 0.310736710 0.998985640 C3 C 0.884484840 0.399832090 0.999482630 C4 C 0.796657210 0.440648410 0.998829560 C5 C 0.888980140 0.314330740 0.999491560 C6 C 0.796297460 0.353201950 0.998826620 C7 C 0.921203040 0.273143070 0.999660860 C8 C 0.838428100 0.225497510 0.998732530 C9 C 0.896002010 0.229467620 0.999264340 C10 C 0.806665210 0.265872400 0.998632240 C11 C 0.881937520 0.485129810 0.999318590 C12 C 0.877129680 0.573052350 0.999419490 C13 C 0.823686320 0.483956970 0.998922490 C14 C 0.911513940 0.443140670 0.999575330 C15 C 0.819191020 0.569458320 0.998913570 C16 C 0.911873690 0.530587130 0.999578270 C17 C 0.786968110 0.610645960 0.998744350 C18 C 0.869743050 0.658291540 0.999672830 C19 C 0.812169140 0.654321420 0.999141030 C20 C 0.901505940 0.617916640 0.999773130 N1 N 0.913568820 0.357999840 0.999822180 N2 N 0.794602340 0.525789250 0.998582870 O1 O 0.745721220 0.351502950 0.998459240 O2 O 0.962449940 0.532286130 0.999946040 H1 H 0.954962060 0.359701050 0.999689920 H2 H 0.752150840 0.438167980 0.998573230 H3 H 0.965714660 0.275974570 1.000051880 H4 H 0.819254480 0.191036760 0.998452830 H5 H 0.921244130 0.197963080 0.999331570 H6 H 0.762146220 0.264449110 0.998280090 H7 H 0.753209090 0.524087990 0.998715050 H8 H 0.956020320 0.445621090 0.999831660 H9 H 0.742456500 0.607814510 0.998353400 H10 H 0.888916680 0.692752300 0.999952700 H11 H 0.786927030 0.685826010 0.999073870 H12 H 0.946024940 0.619339960 1.000125200 C21 C 0.326233630 -0.013850560 0.000913620 C22 C 0.331041470 0.074071960 0.001014360 C23 C 0.384484840 -0.015023420 0.000517370 C24 C 0.296657210 -0.055839730 0.001170440 C25 C 0.388980140 0.070477930 0.000508450 C26 C 0.296297460 0.031606730 0.001173380 C27 C 0.421203040 0.111665600 0.000339150 C28 C 0.338428100 0.159311160 0.001267470 C29 C 0.396002010 0.155341050 0.000735660 C30 C 0.306665210 0.118936270 0.001367760 C31 C 0.381937520 -0.100321140 0.000681410 C32 C 0.377129680 -0.188243680 0.000580510 C33 C 0.323686320 -0.099148300 0.001077500 C34 C 0.411513940 -0.058332000 0.000424670 C35 C 0.319191020 -0.184649640 0.001086430 C36 C 0.411873690 -0.145778460 0.000421730 C37 C 0.286968110 -0.225837290 0.001255640 C38 C 0.369743050 -0.273482870 0.000327160 C39 C 0.312169140 -0.269512750 0.000858970 C40 C 0.401505940 -0.233107970 0.000226870 N3 N 0.413568820 0.026808840 0.000177820 N4 N 0.294602340 -0.140980580 0.001417130 O3 O 0.245721220 0.033305720 0.001540750 O4 O 0.462449940 -0.147477460 0.000053960 H13 H 0.454962060 0.025107620 0.000310080 H14 H 0.252150840 -0.053359310 0.001426770 H15 H 0.465714660 0.108834110 -0.000051880 H16 H 0.319254470 0.193771910 0.001547180 H17 H 0.421244130 0.186845590 0.000668430 H18 H 0.262146220 0.120359560 0.001719910 H19 H 0.253209090 -0.139279320 0.001284950 H20 H 0.456020320 -0.060812420 0.000168340 H21 H 0.242456500 -0.223005840 0.001646590 H22 H 0.388916680 -0.307943630 0.000047300 H23 H 0.286927030 -0.301017340 0.000926130 H24 H 0.446024940 -0.234531290 -0.000125200 #END data_-170.469_quin_opt_18_4283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 25.6109 _cell_length_b 8.485 _cell_length_c 7.0999 _cell_angle_alpha 90.0 _cell_angle_beta 73.9055 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410674830 0.415857030 0.530502710 C2 C 0.333273670 0.224733360 0.611047200 C3 C 0.411120430 0.410621950 0.729813800 C4 C 0.447931730 0.510712790 0.398274540 C5 C 0.335836460 0.224840200 0.807539910 C6 C 0.370981780 0.321377230 0.460738090 C7 C 0.299273920 0.131313550 0.948259990 C8 C 0.258233130 0.038990700 0.698469010 C9 C 0.261126340 0.039975080 0.893439290 C10 C 0.294066000 0.130729080 0.559933090 C11 C 0.486230610 0.595617420 0.658900670 C12 C 0.563631760 0.786741210 0.578356220 C13 C 0.485785000 0.600852620 0.459589610 C14 C 0.448973750 0.500761690 0.791128820 C15 C 0.561068970 0.786634370 0.381863500 C16 C 0.525923690 0.690097250 0.728665280 C17 C 0.597631470 0.880161000 0.241143430 C18 C 0.638672260 0.972483960 0.490934450 C19 C 0.635779040 0.971499580 0.295964160 C20 C 0.602839380 0.880745570 0.629470370 N1 N 0.373993790 0.316215360 0.860250410 N2 N 0.522911680 0.695259230 0.329152990 O1 O 0.369999360 0.324436600 0.288179290 O2 O 0.526906060 0.687038090 0.901224150 H1 H 0.375135580 0.314165070 1.001176990 H2 H 0.446190160 0.511304970 0.247154610 H3 H 0.301304370 0.131549200 1.099165490 H4 H 0.228122610 -0.033157540 0.657660640 H5 H 0.233163430 -0.031676640 1.003108640 H6 H 0.293269070 0.133563890 0.407983190 H7 H 0.521769860 0.697309390 0.188226390 H8 H 0.450715310 0.500169510 0.942248770 H9 H 0.595601050 0.879925480 0.090237960 H10 H 0.668782770 1.044632310 0.531742850 H11 H 0.663741980 1.043151430 0.186294840 H12 H 0.603636350 0.877910790 0.781420260 C21 C 0.910674830 -0.153328480 0.148147620 C22 C 0.833273670 0.037795200 0.222405470 C23 C 0.911120430 -0.148093390 -0.052054660 C24 C 0.947931730 -0.248184230 0.205861990 C25 C 0.835836460 0.037688360 0.020787160 C26 C 0.870981780 -0.058848670 0.297298340 C27 C 0.799273920 0.131215010 -0.046807830 C28 C 0.758233130 0.223537850 0.285064740 C29 C 0.761126340 0.222553470 0.084308030 C30 C 0.794066000 0.131799470 0.351934920 C31 C 0.986230610 -0.333088870 -0.131361890 C32 C 1.063631760 -0.524212650 -0.205619750 C33 C 0.985785000 -0.338324060 0.068840380 C34 C 0.948973750 -0.238233140 -0.189076330 C35 C 1.061068970 -0.524105810 -0.004001440 C36 C 1.025923700 -0.427568690 -0.280512680 C37 C 1.097631470 -0.617632440 0.063593620 C38 C 1.138672260 -0.709955400 -0.268278970 C39 C 1.135779040 -0.708971020 -0.067522260 C40 C 1.102839380 -0.618217020 -0.335149140 N3 N 0.873993790 -0.053686810 -0.108238000 N4 N 1.022911680 -0.432730670 0.125023650 O3 O 0.869999360 -0.061908030 0.471821980 O4 O 1.026906060 -0.424509530 -0.455036280 H13 H 0.875135580 -0.051636520 -0.251448160 H14 H 0.946190160 -0.248776410 0.360465060 H15 H 0.801304370 0.130979350 -0.201774240 H16 H 0.728122610 0.295686100 0.386094140 H17 H 0.733163430 0.294205190 0.030564500 H18 H 0.793269070 0.128964670 0.505478670 H19 H 1.021769860 -0.434780820 0.268233890 H20 H 0.950715310 -0.237640960 -0.343679400 H21 H 1.095601050 -0.617396920 0.218559940 H22 H 1.168782770 -0.782103760 -0.369308390 H23 H 1.163741980 -0.780622870 -0.013778810 H24 H 1.103636350 -0.615382240 -0.488692970 #END data_-170.459_quin_opt_15_8935__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 72.2063 _cell_length_b 7.0573 _cell_length_c 6.9778 _cell_angle_alpha 70.6676 _cell_angle_beta 58.9169 _cell_angle_gamma 82.9517 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145343580 0.789284770 0.366920940 C2 C 0.185231360 0.808516600 0.084092380 C3 C 0.144156830 0.591843800 0.362072630 C4 C 0.126602390 0.872306560 0.506116220 C5 C 0.182946630 0.611189300 0.086976590 C6 C 0.166329970 0.908861350 0.225478320 C7 C 0.201295570 0.518861640 -0.049956720 C8 C 0.223873750 0.817890710 -0.190374640 C9 C 0.221421860 0.621653730 -0.186250990 C10 C 0.205887890 0.909012160 -0.056168560 C11 C 0.105440140 0.565940660 0.636355620 C12 C 0.065552350 0.546708850 0.919184120 C13 C 0.106626870 0.763381650 0.641203870 C14 C 0.124181320 0.482918800 0.497160500 C15 C 0.067837080 0.744036150 0.916299910 C16 C 0.084453740 0.446364010 0.777798410 C17 C 0.049488150 0.836363880 1.053233060 C18 C 0.026909970 0.537334830 1.193650910 C19 C 0.029361860 0.733571820 1.189527250 C20 C 0.044895830 0.446213380 1.059444820 N1 N 0.162831010 0.510450840 0.223388130 N2 N 0.087952690 0.844774550 0.779888520 O1 O 0.167669900 1.080555940 0.227520770 O2 O 0.083113800 0.274669540 0.775755660 H1 H 0.161599580 0.369668240 0.223044420 H2 H 0.128228120 1.023814650 0.504699650 H3 H 0.199508320 0.367236420 -0.047516850 H4 H 0.239745370 0.896602240 -0.298040040 H5 H 0.235451300 0.549000120 -0.291028880 H6 H 0.207034950 1.060105510 -0.054116910 H7 H 0.089184140 0.985557190 0.780232150 H8 H 0.122555580 0.331410710 0.498577070 H9 H 0.051275380 0.987989060 1.050793280 H10 H 0.011038330 0.458623330 1.301316240 H11 H 0.015332390 0.806225380 1.294305240 H12 H 0.043748750 0.295119970 1.057393330 C21 C 0.355565130 1.409983130 0.138840410 C22 C 0.315561930 1.378946490 0.419689920 C23 C 0.354142660 1.212238350 0.136069740 C24 C 0.375582830 1.517543470 0.004166450 C25 C 0.315248630 1.182634300 0.409265190 C26 C 0.335970580 1.504104350 0.283510510 C27 C 0.295503840 1.066248840 0.541342160 C28 C 0.276685700 1.339650730 0.691880380 C29 C 0.276555450 1.144632040 0.680269900 C30 C 0.296047710 1.454315900 0.562458070 C31 C 0.392876680 1.235242240 -0.136571720 C32 C 0.432879900 1.266278810 -0.417421160 C33 C 0.394299170 1.432986950 -0.133800980 C34 C 0.372859000 1.127681900 -0.001897920 C35 C 0.433193190 1.462591000 -0.406996430 C36 C 0.412471250 1.141121020 -0.281241990 C37 C 0.452937970 1.578976470 -0.539073250 C38 C 0.471756120 1.305574510 -0.689611400 C39 C 0.471886370 1.500593190 -0.678000900 C40 C 0.452394120 1.190909340 -0.560189090 N3 N 0.334213800 1.106350360 0.270300170 N4 N 0.414228030 1.538874940 -0.268031570 O3 O 0.336896860 1.675688280 0.288072690 O4 O 0.411544970 0.969536960 -0.285803860 H13 H 0.333590330 0.966109800 0.265241800 H14 H 0.375952420 1.668348450 0.011380100 H15 H 0.295295070 0.915442220 0.533110350 H16 H 0.261711640 1.399073410 0.801530580 H17 H 0.261431720 1.053608570 0.781254980 H18 H 0.296895380 1.605371330 0.566221060 H19 H 0.414851480 1.679115580 -0.262973120 H20 H 0.372489400 0.976876930 -0.009111570 H21 H 0.453146770 1.729783020 -0.530841530 H22 H 0.486730190 1.246151770 -0.799261530 H23 H 0.487010120 1.591616610 -0.778986090 H24 H 0.451546460 1.039853910 -0.563952230 #END data_-170.422_quin_opt_60_4577__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 31.8393 _cell_length_b 7.0892 _cell_length_c 14.7836 _cell_angle_alpha 90.0 _cell_angle_beta 117.6752 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555101560 -0.207202350 0.627446210 C2 C 0.635746090 -0.225657830 0.638140470 C3 C 0.554240630 -0.407230740 0.629692720 C4 C 0.516497630 -0.104696420 0.621273020 C5 C 0.632654740 -0.424561350 0.640038570 C6 C 0.596675580 -0.105396620 0.631641880 C7 C 0.670542300 -0.536136470 0.646270400 C8 C 0.713953910 -0.252907060 0.648694870 C9 C 0.710514040 -0.450550130 0.650521160 C10 C 0.676807800 -0.142931030 0.642550020 C11 C 0.476034390 -0.396591460 0.619523300 C12 C 0.395389840 -0.378136020 0.608828970 C13 C 0.476895290 -0.196563100 0.617276730 C14 C 0.514638300 -0.499097420 0.625696520 C15 C 0.398481180 -0.179232490 0.606930880 C16 C 0.434460350 -0.498397220 0.615327670 C17 C 0.360593650 -0.067657340 0.600699010 C18 C 0.317182010 -0.350886770 0.598274470 C19 C 0.320621880 -0.153243700 0.596448190 C20 C 0.354328110 -0.460862810 0.604419320 N1 N 0.592691710 -0.508043670 0.635790060 N2 N 0.438444190 -0.095750200 0.611179410 O1 O 0.598049120 0.068262150 0.629782230 O2 O 0.433086770 -0.672056010 0.617187150 H1 H 0.591318670 -0.650156500 0.637461510 H2 H 0.518604210 0.048097710 0.619724730 H3 H 0.668102650 -0.688943430 0.647719260 H4 H 0.745492620 -0.187818320 0.652065700 H5 H 0.739502020 -0.537935490 0.655340800 H6 H 0.677953010 0.009931670 0.640916910 H7 H 0.439817280 0.046362680 0.609508010 H8 H 0.512531720 -0.651891560 0.627244810 H9 H 0.363033250 0.085149570 0.599250120 H10 H 0.285643260 -0.415975540 0.594903570 H11 H 0.291633850 -0.065858390 0.591628500 H12 H 0.353182880 -0.613725530 0.606052460 C21 C 0.023715040 0.727181840 0.384292570 C22 C 0.104540260 0.733745010 0.395437620 C23 C 0.023189920 0.927213840 0.380447890 C24 C -0.015153270 0.630426550 0.380647350 C25 C 0.101796580 0.932981280 0.391343950 C26 C 0.065196420 0.619313920 0.392114740 C27 C 0.139944840 1.038905870 0.394671190 C28 C 0.182910310 0.749455790 0.405995000 C29 C 0.179819920 0.947483680 0.401887420 C30 C 0.145518680 0.645019960 0.402773330 C31 C -0.055225020 0.928103250 0.369382610 C32 C -0.136050240 0.921540100 0.358237620 C33 C -0.054699890 0.728071270 0.373227360 C34 C -0.016356740 1.024858570 0.373027790 C35 C -0.133306560 0.722303840 0.362331290 C36 C -0.096706420 1.035971190 0.361560400 C37 C -0.171454780 0.616379210 0.359004100 C38 C -0.214420250 0.905829320 0.347680350 C39 C -0.211329870 0.707801430 0.351787930 C40 C -0.177028620 1.010265150 0.350902020 N3 N 0.061916450 1.022299560 0.384140800 N4 N -0.093426460 0.632985580 0.369534410 O3 O 0.066275900 0.445559810 0.395531910 O4 O -0.097785880 1.209725330 0.358143400 H13 H 0.060711850 1.164527750 0.381117190 H14 H -0.013292430 0.477416110 0.383812170 H15 H 0.137772530 1.191977990 0.391518010 H16 H 0.214381570 0.679760860 0.411655910 H17 H 0.208999800 1.030544650 0.404366220 H18 H 0.146400150 0.492082780 0.405759410 H19 H -0.092221830 0.490757330 0.372557990 H20 H -0.018217580 1.177869000 0.369862970 H21 H -0.169282510 0.463307150 0.362157300 H22 H -0.245891510 0.975524270 0.342019510 H23 H -0.240509780 0.624740520 0.349309150 H24 H -0.177910120 1.163202360 0.347915900 #END data_-170.401_quin_opt_19_6616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.5007 _cell_length_b 13.3032 _cell_length_c 6.5439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287431200 0.284775080 0.426025970 C2 C 0.363297220 0.245124010 0.739831160 C3 C 0.286251530 0.180571360 0.379812490 C4 C 0.251245440 0.352700820 0.295876880 C5 C 0.360058430 0.142340310 0.685057330 C6 C 0.326751550 0.322504140 0.611628920 C7 C 0.395515720 0.069939770 0.810454960 C8 C 0.436792540 0.201780760 1.042173370 C9 C 0.433237820 0.099785990 0.986292790 C10 C 0.402053710 0.273071250 0.919346900 C11 C 0.212568850 0.215224950 0.073974200 C12 C 0.136702860 0.254876010 -0.239831120 C13 C 0.213748550 0.319428660 0.120187550 C14 C 0.248754560 0.147299190 0.204123210 C15 C 0.139941650 0.357659710 -0.185057290 C16 C 0.173248450 0.177495880 -0.111628830 C17 C 0.104484400 0.430060260 -0.310454840 C18 C 0.063207620 0.298219270 -0.542173380 C19 C 0.066762340 0.400214040 -0.486292810 C20 C 0.097946440 0.226928780 -0.419346910 N1 N 0.322326720 0.113588990 0.509711560 N2 N 0.177673310 0.386411030 -0.009711590 O1 O 0.328357140 0.412737290 0.654219770 O2 O 0.171642970 0.087262730 -0.154219870 H1 H 0.320626100 0.039830520 0.473927910 H2 H 0.253527410 0.431760010 0.336880960 H3 H 0.392967400 -0.008999320 0.768119810 H4 H 0.466561670 0.224055230 1.180387930 H5 H 0.460339350 0.043335700 1.081810950 H6 H 0.403396790 0.352521900 0.956589250 H7 H 0.179373950 0.460169500 0.026072260 H8 H 0.246472590 0.068240000 0.163119140 H9 H 0.107032710 0.508999340 -0.268119900 H10 H 0.033438510 0.275944810 -0.680388070 H11 H 0.039660780 0.456664320 -0.581811170 H12 H 0.096603320 0.147478120 -0.456589340 #END data_-170.401_quin_opt_1_3923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 8.7969 _cell_length_b 7.4453 _cell_length_c 12.557 _cell_angle_alpha 150.9879 _cell_angle_beta 64.9765 _cell_angle_gamma 112.6609 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231324950 0.640877260 0.255294860 C2 C -0.079125340 0.512773210 0.280338560 C3 C 0.211032160 0.867169640 0.469809340 C4 C 0.391027360 0.596844790 0.142778440 C5 C -0.090802740 0.742033840 0.493543400 C6 C 0.084401140 0.449797370 0.148797160 C7 C -0.248793290 0.797462470 0.615700190 C8 C -0.381228190 0.398859170 0.314589080 C9 C -0.391435800 0.627376770 0.526429980 C10 C -0.226287330 0.343930150 0.194222010 C11 C 0.511350800 0.999259170 0.453201140 C12 C 0.821801130 1.127363460 0.428157520 C13 C 0.531643630 0.772967030 0.238686750 C14 C 0.351648500 1.043291620 0.565717550 C15 C 0.833478530 0.898102830 0.214952680 C16 C 0.658274720 1.190339040 0.559698840 C17 C 0.991468970 0.842674220 0.092795900 C18 C 1.123903910 1.241277770 0.393907090 C19 C 1.134111520 1.012760170 0.182066190 C20 C 0.968963050 1.296206780 0.514274150 N1 N 0.052079280 0.909673980 0.580533150 N2 N 0.690596620 0.730462670 0.127962930 O1 O 0.099634270 0.252157610 -0.037405960 O2 O 0.643041560 1.387979300 0.745902130 H1 H 0.040738710 1.071408320 0.732726560 H2 H 0.400969920 0.421366570 -0.020967780 H3 H -0.257517850 0.973713040 0.779490750 H4 H -0.494075880 0.267429680 0.246782170 H5 H -0.512526700 0.671982360 0.622032350 H6 H -0.212622760 0.170045240 0.030301780 H7 H 0.701937040 0.568728110 -0.024230560 H8 H 0.341705940 1.218769840 0.729463770 H9 H 1.000193680 0.666423870 -0.070994580 H10 H 1.236751640 1.372707500 0.461714080 H11 H 1.255202570 0.968154800 0.086463890 H12 H 0.955298590 1.470091670 0.678194380 #END data_-170.355_quin_opt_20_27031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 7.0466 _cell_length_b 30.9374 _cell_length_c 13.9181 _cell_angle_alpha 98.9682 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262796460 0.459448080 0.780176160 C2 C 0.300987400 0.378409270 0.735623200 C3 C 0.234289420 0.461889100 0.680237470 C4 C 0.257560380 0.497510920 0.848489080 C5 C 0.271600340 0.383080100 0.637216830 C6 C 0.298117090 0.416793920 0.813034900 C7 C 0.275112600 0.345816390 0.564677140 C8 C 0.336567250 0.299903410 0.687739560 C9 C 0.307203960 0.304913470 0.590115810 C10 C 0.333261400 0.336429160 0.759147790 C11 C 0.196004680 0.540551880 0.719823880 C12 C 0.157813850 0.621590710 0.764376830 C13 C 0.224511830 0.538110880 0.819762560 C14 C 0.201240670 0.502489060 0.651510960 C15 C 0.187200910 0.616919880 0.862783190 C16 C 0.160683960 0.583206070 0.686965140 C17 C 0.183688740 0.654183560 0.935322890 C18 C 0.122234200 0.700096560 0.812260450 C19 C 0.151597480 0.695086500 0.909884210 C20 C 0.125540040 0.663570810 0.740852230 N1 N 0.239757250 0.423961510 0.612834130 N2 N 0.219043920 0.576038500 0.887165910 O1 O 0.323164120 0.414045770 0.899526340 O2 O 0.135637240 0.585954230 0.600473680 H1 H 0.218773370 0.426487870 0.542195480 H2 H 0.280109200 0.494184660 0.924190650 H3 H 0.252505220 0.349469770 0.489104950 H4 H 0.361569170 0.267647440 0.706585010 H5 H 0.309552720 0.276422780 0.533607870 H6 H 0.355252650 0.334076170 0.835311760 H7 H 0.240027770 0.573512090 0.957804560 H8 H 0.178691850 0.505815320 0.575809390 H9 H 0.206296140 0.650530230 1.010895070 H10 H 0.097232390 0.732352550 0.793414990 H11 H 0.149248750 0.723577240 0.966392140 H12 H 0.103548710 0.665923830 0.664688260 C21 C 0.238054510 0.958931500 0.690830730 C22 C 0.280789990 0.877962880 0.678002840 C23 C 0.261129970 0.962423960 0.793032270 C24 C 0.206678750 0.996473590 0.649221190 C25 C 0.302530140 0.883675400 0.780247110 C26 C 0.246993690 0.915728030 0.627472630 C27 C 0.334691470 0.846984860 0.826676040 C28 C 0.323463750 0.799581620 0.670327570 C29 C 0.344859580 0.805625680 0.772025720 C30 C 0.291812940 0.835539510 0.624510050 C31 C 0.220746860 1.041068510 0.809169210 C32 C 0.178011250 1.122037140 0.821997120 C33 C 0.197671270 1.037576060 0.706967690 C34 C 0.252122680 1.003526450 0.850778770 C35 C 0.156271100 1.116324620 0.719752850 C36 C 0.211807740 1.084272010 0.872527330 C37 C 0.124109720 1.153015130 0.673323900 C38 C 0.135337310 1.200418380 0.829672390 C39 C 0.113941470 1.194374330 0.727974240 C40 C 0.166988110 1.164460500 0.875489910 N3 N 0.292165460 0.925004630 0.833821860 N4 N 0.166635830 1.074995420 0.666178120 O3 O 0.227291940 0.912067790 0.538571390 O4 O 0.231509170 1.087932240 0.961428600 H13 H 0.308488320 0.928295860 0.906637810 H14 H 0.189744490 0.992341620 0.570754300 H15 H 0.351359010 0.851438440 0.905242730 H16 H 0.331752260 0.766977270 0.628451700 H17 H 0.369753390 0.777586940 0.808577030 H18 H 0.274460100 0.832384890 0.546272250 H19 H 0.150313050 1.071704150 0.593362130 H20 H 0.269056930 1.007658420 0.929245660 H21 H 0.107442100 1.148561600 0.594757250 H22 H 0.127048660 1.233022740 0.871548280 H23 H 0.089047590 1.222413100 0.691422970 H24 H 0.184341010 1.167615140 0.953727730 #END data_-170.350_quin_opt_18_460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 28.8116 _cell_length_b 7.0495 _cell_length_c 7.439 _cell_angle_alpha 107.1307 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291146500 1.190534370 0.798283280 C2 C 0.212105620 1.119188390 0.655101470 C3 C 0.292302590 0.994554770 0.813346690 C4 C 0.328856160 1.316700400 0.860422540 C5 C 0.215429290 0.925811130 0.674145240 C6 C 0.250223650 1.263139580 0.716951700 C7 C 0.178453450 0.791181390 0.613840980 C8 C 0.135495770 1.040768680 0.516778580 C9 C 0.139154690 0.848866440 0.536377250 C10 C 0.171736250 1.173353680 0.575901450 C11 C 0.369009750 1.056546960 0.952532030 C12 C 0.448050630 1.127892970 1.095713980 C13 C 0.367853660 1.252526580 0.937468770 C14 C 0.331300130 0.930380890 0.890392770 C15 C 0.444726960 1.321270220 1.076670210 C16 C 0.409932640 0.983941720 1.033863600 C17 C 0.481702760 1.455900000 1.136974470 C18 C 0.524660450 1.206312740 1.234037020 C19 C 0.521001520 1.398214980 1.214438350 C20 C 0.488419960 1.073727740 1.174914150 N1 N 0.254726240 0.870173270 0.751415830 N2 N 0.405430040 1.376908060 0.999399610 O1 O 0.248609690 1.432864940 0.702740010 O2 O 0.411546560 0.814216450 1.048075590 H1 H 0.256361420 0.731341970 0.763243860 H2 H 0.326544500 1.465457210 0.846349140 H3 H 0.181069960 0.642663210 0.628588520 H4 H 0.104487270 1.083891730 0.455838960 H5 H 0.110878170 0.743861440 0.490336640 H6 H 0.170382860 1.322789370 0.563489460 H7 H 0.403794830 1.515739350 0.987571450 H8 H 0.333611790 0.781624080 0.904466170 H9 H 0.479086290 1.604418170 1.122227070 H10 H 0.555668950 1.163189720 1.294976780 H11 H 0.549278080 1.503219980 1.260479090 H12 H 0.489773390 0.924292020 1.187326130 C21 C 0.368044040 1.756283810 0.437175500 C22 C 0.447006220 1.819694200 0.582383250 C23 C 0.370023610 1.561727210 0.455563390 C24 C 0.328905480 1.816653690 0.358407070 C25 C 0.446810770 1.623959690 0.596631780 C26 C 0.407183450 1.896763030 0.500941420 C27 C 0.485360760 1.554104880 0.675091010 C28 C 0.523686130 1.872164320 0.724234570 C29 C 0.523137290 1.677294120 0.737722010 C30 C 0.485893160 1.941206160 0.647214170 C31 C 0.293506380 1.493254690 0.315627360 C32 C 0.214544200 1.429844220 0.170419480 C33 C 0.291526810 1.687811210 0.297239330 C34 C 0.332644900 1.432884770 0.394395800 C35 C 0.214739650 1.625578730 0.156170940 C36 C 0.254366940 1.352775440 0.251861450 C37 C 0.176189700 1.695433570 0.077711700 C38 C 0.137864320 1.377374050 0.028568000 C39 C 0.138413160 1.572244250 0.015080560 C40 C 0.175657290 1.308332220 0.105588400 N3 N 0.409003060 1.502827470 0.533842200 N4 N 0.252547330 1.746710920 0.218960530 O3 O 0.406072260 2.066306340 0.486103510 O4 O 0.255478160 1.183232000 0.266699070 H13 H 0.409599070 1.363908130 0.545791000 H14 H 0.328815330 1.966719880 0.346909150 H15 H 0.485147800 1.403666860 0.685921020 H16 H 0.553531780 1.966995060 0.773878810 H17 H 0.552649800 1.621904900 0.797990690 H18 H 0.484848050 2.090386990 0.634056220 H19 H 0.251951350 1.885630370 0.207011860 H20 H 0.332735050 1.282818580 0.405893720 H21 H 0.176402620 1.845871480 0.066881570 H22 H 0.108018670 1.282543240 -0.021076380 H23 H 0.108900620 1.627633360 -0.045188240 H24 H 0.176702370 1.159151350 0.118746370 #END data_-170.347_quin_opt_5_11676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 14.1324 _cell_length_b 13.9455 _cell_length_c 16.4197 _cell_angle_alpha 90.1164 _cell_angle_beta 145.6346 _cell_angle_gamma 70.1643 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219492060 1.032595350 0.779436990 C2 C 0.219453560 1.031423800 0.931757070 C3 C 0.196234760 1.141700880 0.765684150 C4 C 0.230496200 0.982090730 0.712251620 C5 C 0.196174200 1.140252550 0.913778430 C6 C 0.232392490 0.971341420 0.864697950 C7 C 0.184191130 1.195773000 0.979101090 C8 C 0.218481950 1.035341580 1.078989150 C9 C 0.195315630 1.143538680 1.060410820 C10 C 0.230239970 0.980605060 1.014949180 C11 C 0.195670330 1.146726260 0.617658160 C12 C 0.195708690 1.147897870 0.465337950 C13 C 0.218927490 1.037620790 0.631410880 C14 C 0.184666260 1.197230880 0.684843530 C15 C 0.218988050 1.039069110 0.483316590 C16 C 0.182769970 1.207980180 0.532397200 C17 C 0.230971050 0.983548660 0.417993940 C18 C 0.196680080 1.143980140 0.318105740 C19 C 0.219846410 1.035783040 0.336684080 C20 C 0.184922070 1.198716650 0.382145720 N1 N 0.185348290 1.191324670 0.832641370 N2 N 0.229814030 0.987997000 0.564453650 O1 O 0.252619630 0.876526770 0.877839400 O2 O 0.162542480 1.302794950 0.519255500 H1 H 0.169167780 1.268847820 0.821614720 H2 H 0.248256730 0.898558980 0.725491050 H3 H 0.166303190 1.279389870 0.965164850 H4 H 0.226951150 0.995464100 1.142983580 H5 H 0.185970780 1.187101830 1.110298080 H6 H 0.248068440 0.897146750 1.026408850 H7 H 0.245994610 0.910473790 0.575480430 H8 H 0.166905730 1.280762630 0.671604100 H9 H 0.248858920 0.899931850 0.431930050 H10 H 0.188210750 1.183857680 0.254111190 H11 H 0.229191190 0.992219940 0.286796690 H12 H 0.167093670 1.282174970 0.370686050 C21 C 0.215894220 0.530785150 -0.035444000 C22 C 0.213491990 0.532440000 -0.189496130 C23 C 0.203796040 0.636509650 -0.045443330 C24 C 0.222610090 0.480559380 0.043690780 C25 C 0.201592750 0.637762090 -0.195148510 C26 C 0.221406810 0.472844930 -0.108381990 C27 C 0.194245120 0.692881040 -0.273501640 C28 C 0.210442810 0.539035200 -0.339518600 C29 C 0.198649940 0.643718320 -0.344423550 C30 C 0.217740970 0.484666380 -0.262633590 C31 C 0.205442760 0.638820130 0.103399890 C32 C 0.207845130 0.637165240 0.257452140 C33 C 0.217541070 0.533095590 0.113399340 C34 C 0.198726810 0.689045930 0.024265110 C35 C 0.219744360 0.531843150 0.263104520 C36 C 0.199930090 0.696760390 0.176337870 C37 C 0.227092070 0.476724160 0.341457650 C38 C 0.210894520 0.630569970 0.407474740 C39 C 0.222687380 0.525886850 0.412379690 C40 C 0.203596360 0.684938790 0.330589730 N3 N 0.197260770 0.685831130 -0.124149600 N4 N 0.224076270 0.483774150 0.192105610 O3 O 0.231880470 0.381001830 -0.100899000 O4 O 0.189456790 0.788603380 0.168855130 H13 H 0.188311630 0.761144380 -0.130003470 H14 H 0.231871390 0.399640510 0.048603120 H15 H 0.185106590 0.773800210 -0.277720210 H16 H 0.213795500 0.501525290 -0.395606500 H17 H 0.192847570 0.686975920 -0.404520330 H18 H 0.226935930 0.403836730 -0.255939090 H19 H 0.233025350 0.408460890 0.197959360 H20 H 0.189465510 0.769964800 0.019352760 H21 H 0.236230660 0.395805000 0.345676340 H22 H 0.207541960 0.668079850 0.463562750 H23 H 0.228489820 0.482629260 0.472476590 H24 H 0.194401320 0.765768490 0.323895220 #END data_-170.345_quin_opt_14_10683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0539 _cell_length_b 16.1553 _cell_length_c 13.8918 _cell_angle_alpha 90.0 _cell_angle_beta 66.3913 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134576800 0.497783520 0.368152600 C2 C 0.112379120 0.343637980 0.359021360 C3 C 0.327546380 0.488173950 0.376322710 C4 C 0.055092980 0.576857850 0.368695240 C5 C 0.305320460 0.338307750 0.367465830 C6 C 0.015973700 0.424573660 0.358962200 C7 C 0.393939120 0.260101900 0.367330600 C8 C 0.099935210 0.193654020 0.350468130 C9 C 0.291822930 0.189051610 0.358916430 C10 C 0.012456880 0.270350840 0.350605960 C11 C 0.356189050 0.637298050 0.385351520 C12 C 0.378386700 0.791443610 0.394482820 C13 C 0.163219440 0.646907640 0.377181480 C14 C 0.435672950 0.558223770 0.384808840 C15 C 0.185445360 0.796773840 0.386038350 C16 C 0.474792230 0.710507970 0.394541880 C17 C 0.096826620 0.874979640 0.386173620 C18 C 0.390830490 0.941427540 0.403036160 C19 C 0.198942770 0.946029960 0.394587860 C20 C 0.478308820 0.864730720 0.402898320 N1 N 0.405436020 0.409470330 0.375767500 N2 N 0.085329870 0.725611320 0.377736650 O1 O -0.151856620 0.431731500 0.351782880 O2 O 0.642622400 0.703350120 0.401721380 H1 H 0.543105920 0.404159490 0.381486410 H2 H -0.093050120 0.581439000 0.362298010 H3 H 0.542196680 0.256129490 0.373826930 H4 H 0.021699350 0.137451490 0.343939770 H5 H 0.361599750 0.129113730 0.358865790 H6 H -0.135230140 0.276777670 0.344281750 H7 H -0.052340070 0.730922080 0.372017700 H8 H 0.583816050 0.553642620 0.391206070 H9 H -0.051430900 0.878952130 0.379677330 H10 H 0.469066310 0.997630100 0.409564590 H11 H 0.129165990 1.005967920 0.394638540 H12 H 0.625995920 0.858303950 0.409222510 #END data_-170.333_quin_opt_9_5861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 55.5358 _cell_length_b 7.0593 _cell_length_c 7.7793 _cell_angle_alpha 90.0 _cell_angle_beta 151.0944 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452535020 1.440395980 1.125150610 C2 C 0.531750810 1.414109970 1.452533460 C3 C 0.450257600 1.239646640 1.115861050 C4 C 0.415288220 1.547025590 0.971262080 C5 C 0.527283840 1.214705550 1.434102530 C6 C 0.494168180 1.538612320 1.297133770 C7 C 0.563763940 1.099038200 1.584918880 C8 C 0.608511090 1.379227570 1.769921910 C9 C 0.603709420 1.181122460 1.750083380 C10 C 0.572747190 1.493218730 1.622009220 C11 C 0.373392750 1.257847930 0.798433680 C12 C 0.294176930 1.284133930 0.471050570 C13 C 0.375670140 1.458597260 0.807722990 C14 C 0.410639540 1.151218290 0.952322220 C15 C 0.298643900 1.483538350 0.489481500 C16 C 0.331759570 1.159631570 0.626450520 C17 C 0.262163820 1.599205720 0.338665160 C18 C 0.217416640 1.319016330 0.153661860 C19 C 0.222218310 1.517121440 0.173500390 C20 C 0.253180540 1.205025170 0.301574550 N1 N 0.487363710 1.134732350 1.269094040 N2 N 0.338564010 1.563511520 0.654489980 O1 O 0.496762050 1.712836570 1.307766180 O2 O 0.329165660 0.985407310 0.615817590 H1 H 0.485008200 0.992176620 1.259799840 H2 H 0.418452130 1.700231540 0.984202500 H3 H 0.560268450 0.945852680 1.570493980 H4 H 0.640010830 1.441543550 1.900142810 H5 H 0.631607970 1.090597380 1.865479520 H6 H 0.574968430 1.646585060 1.631136690 H7 H 0.340919570 1.706067290 0.663784450 H8 H 0.407475620 0.998012350 0.939381790 H9 H 0.265659260 1.752391200 0.353089790 H10 H 0.185916870 1.256700340 0.023440700 H11 H 0.194319700 1.607646480 0.058103990 H12 H 0.250959280 1.051658810 0.292447070 #END data_-170.314_quin_opt_5_2295 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 31.3333 _cell_length_b 17.0426 _cell_length_c 8.2157 _cell_angle_alpha 59.7304 _cell_angle_beta 151.313 _cell_angle_gamma 101.8403 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130038340 0.521303940 0.034656620 C2 C 0.074353620 0.611160580 -0.519777870 C3 C 0.197876680 0.558979330 0.238551320 C4 C 0.125202410 0.460253040 0.207360470 C5 C 0.143555460 0.646198710 -0.301083860 C6 C 0.063949140 0.546143490 -0.361227730 C7 C 0.151957540 0.708266040 -0.459804890 C8 C 0.023444160 0.700160460 -1.048330400 C9 C 0.092497780 0.734573820 -0.828388990 C10 C 0.015028650 0.639174280 -0.893248410 C11 C 0.254239370 0.473325590 0.783213650 C12 C 0.309924150 0.383468880 1.337648470 C13 C 0.186401100 0.435650120 0.579319280 C14 C 0.259075300 0.534376490 0.610509930 C15 C 0.240722320 0.348430740 1.118954460 C16 C 0.320328570 0.448486050 1.179098130 C17 C 0.232320240 0.286363400 1.277675380 C18 C 0.360833680 0.294468910 1.866201200 C19 C 0.291780070 0.260055550 1.646259790 C20 C 0.369249200 0.355455090 1.711119220 N1 N 0.202284930 0.619513400 0.065316570 N2 N 0.181992850 0.375116060 0.752554150 O1 O 0.004567300 0.514111710 -0.542704330 O2 O 0.379710550 0.480517660 1.360575250 H1 H 0.250951560 0.645594300 0.215304190 H2 H 0.072284860 0.433009580 0.041356380 H3 H 0.205171910 0.735114010 -0.291332750 H4 H -0.022643480 0.721380190 -1.336719910 H5 H 0.099585950 0.782471930 -0.947875930 H6 H -0.037201030 0.610919020 -1.052558740 H7 H 0.133326140 0.349035220 0.602566070 H8 H 0.311992850 0.561619960 0.776514020 H9 H 0.179105940 0.259515380 1.109203660 H10 H 0.406921410 0.273249110 2.154591040 H11 H 0.284691970 0.212157380 1.765747170 H12 H 0.421478870 0.383710360 1.870429640 C21 C 0.275670560 0.947590770 -0.143662120 C22 C 0.343127240 0.956427740 0.346606980 C23 C 0.177531770 1.051766060 -0.548401130 C24 C 0.288965510 0.894607300 -0.191509270 C25 C 0.243412190 1.060014210 -0.070412130 C26 C 0.364607060 0.894172640 0.331202310 C27 C 0.225035080 1.117751550 -0.045395500 C28 C 0.404011110 0.969906860 0.803317690 C29 C 0.304576550 1.072833990 0.386549310 C30 C 0.422307040 0.912979970 0.779989790 C31 C 0.108607520 1.047038480 -1.038465730 C32 C 0.041150800 1.038201490 -1.528734980 C33 C 0.206746270 0.942863170 -0.633726870 C34 C 0.095312550 1.100021990 -0.990618820 C35 C 0.140865840 0.934615020 -1.111715880 C36 C 0.019671000 1.100456650 -1.513330400 C37 C 0.159242980 0.876877650 -1.136732260 C38 C -0.019733110 1.024722320 -1.985445600 C39 C 0.079701460 0.921795180 -1.568677230 C40 C -0.038029040 1.081649200 -1.962117710 N3 N 0.164908110 1.103849950 -0.498132500 N4 N 0.219369890 0.890779310 -0.683995730 O3 O 0.450403680 0.803729740 0.686666080 O4 O -0.066125700 1.190899470 -1.868794220 H13 H 0.094499010 1.177963820 -0.790866610 H14 H 0.365299070 0.815006790 0.127150070 H15 H 0.148367790 1.197331620 -0.366191020 H16 H 0.465581170 0.935730560 1.139276540 H17 H 0.289539810 1.118075360 0.401629140 H18 H 0.497771330 0.833374990 1.092454270 H19 H 0.289779080 0.816665440 -0.391261230 H20 H 0.018978990 1.179622500 -1.309278160 H21 H 0.235910200 0.797297590 -0.815937130 H22 H -0.081303220 1.058898590 -2.321404610 H23 H 0.094738120 0.876553830 -1.583757440 H24 H -0.113493350 1.161254220 -2.274582410 #END data_-170.314_quin_opt_5_14275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 16.0302 _cell_length_b 26.183 _cell_length_c 7.0564 _cell_angle_alpha 105.7377 _cell_angle_beta 118.5066 _cell_angle_gamma 123.0423 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246705780 0.877092240 0.901092520 C2 C 0.212188340 0.763459170 0.778393190 C3 C 0.252276450 0.882684760 1.113436070 C4 C 0.260878940 0.929484990 0.861235480 C5 C 0.218622460 0.772139410 0.993360730 C6 C 0.226010740 0.816072480 0.720495900 C7 C 0.205070050 0.720999100 1.044159570 C8 C 0.179077870 0.653531080 0.669453630 C9 C 0.185611140 0.662665890 0.883675670 C10 C 0.192303340 0.703632060 0.618957530 C11 C 0.286131010 0.993147230 1.240387040 C12 C 0.320648350 1.106780280 1.363086270 C13 C 0.280560240 0.987554690 1.028043390 C14 C 0.271957920 0.940754540 1.280244240 C15 C 0.314214230 1.098100040 1.148118730 C16 C 0.306826120 1.054167050 1.420983830 C17 C 0.327766570 1.149240290 1.097319730 C18 C 0.353758660 1.216708290 1.472025570 C19 C 0.347225390 1.207573480 1.257803530 C20 C 0.340533190 1.166607310 1.522521660 N1 N 0.238065900 0.830438070 1.151681340 N2 N 0.294770860 1.039801450 0.989798290 O1 O 0.220918250 0.810340440 0.535066980 O2 O 0.311918340 1.059898990 1.606412380 H1 H 0.242643030 0.835647880 1.304354000 H2 H 0.255960930 0.923145360 0.696425150 H3 H 0.210039570 0.727758340 1.209419230 H4 H 0.163767990 0.607547180 0.545368610 H5 H 0.175340710 0.623607840 0.924744510 H6 H 0.187868500 0.698687850 0.455879330 H7 H 0.290193760 1.034591590 0.837125570 H8 H 0.276875920 0.947094170 1.445054570 H9 H 0.322797020 1.142481090 0.932060120 H10 H 0.369068440 1.262692170 1.596110480 H11 H 0.357495790 1.246631570 1.216734740 H12 H 0.344968090 1.171551580 1.685600030 C21 C 0.296536000 0.407819680 -0.293351590 C22 C 0.228991160 0.333697250 -0.133989090 C23 C 0.175093870 0.391064580 -0.406845560 C24 C 0.386078610 0.451558190 -0.317217860 C25 C 0.109740040 0.319002910 -0.251654930 C26 C 0.329628890 0.379358530 -0.149054800 C27 C 0.015215340 0.275156240 -0.234253510 C28 C 0.157865310 0.261064310 0.015509730 C29 C 0.039613110 0.246782700 -0.102213230 C30 C 0.250864590 0.304077460 -0.001291260 C31 C 0.236300870 0.462419970 -0.565167990 C32 C 0.303845630 0.536542360 -0.724530720 C33 C 0.357742920 0.479175030 -0.451674240 C34 C 0.146758290 0.418681510 -0.541301690 C35 C 0.423096760 0.551236700 -0.606864870 C36 C 0.203208020 0.490881170 -0.709464750 C37 C 0.517621420 0.595083320 -0.624266320 C38 C 0.374971380 0.609175210 -0.874029780 C39 C 0.493223580 0.623456820 -0.756306820 C40 C 0.281972100 0.566162060 -0.857228790 N3 N 0.086649610 0.347577630 -0.382440820 N4 N 0.446187220 0.522662030 -0.476078950 O3 O 0.434635110 0.393350790 -0.049183260 O4 O 0.098201620 0.476888780 -0.809336780 H13 H 0.001100520 0.336523840 -0.464263660 H14 H 0.477808900 0.463034600 -0.227524180 H15 H -0.076354830 0.263924670 -0.324788320 H16 H 0.175612780 0.238451650 0.118301780 H17 H -0.033907990 0.213084910 -0.089960520 H18 H 0.343354510 0.316463040 0.086514780 H19 H 0.531736340 0.533715810 -0.394255920 H20 H 0.055028000 0.407205100 -0.630995370 H21 H 0.609191560 0.606314900 -0.533731710 H22 H 0.357223840 0.631787830 -0.976822050 H23 H 0.566744640 0.657154620 -0.768559730 H24 H 0.189482220 0.553776530 -0.945034810 #END data_-170.299_quin_opt_60_19967 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 16.1549 _cell_length_b 15.3367 _cell_length_c 14.1081 _cell_angle_alpha 56.0965 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.997783620 0.868030280 0.064667300 C2 C 0.843635280 0.858896060 0.084918040 C3 C 0.988167620 0.876196660 -0.039988440 C4 C 1.076858960 0.868682310 0.103800110 C5 C 0.838301740 0.867241370 -0.019947370 C6 C 0.924576230 0.858829940 0.133175870 C7 C 0.760091630 0.867090850 -0.064105680 C8 C 0.693643440 0.850493410 0.099630990 C9 C 0.689038540 0.858818040 -0.004698390 C10 C 0.770346320 0.850587170 0.143248470 C11 C 1.137286490 0.885472190 -0.063489260 C12 C 1.291434870 0.894606340 -0.083739970 C13 C 1.146902520 0.877305740 0.041166510 C14 C 1.058211210 0.884820200 -0.102622110 C15 C 1.296768400 0.886261030 0.021125440 C16 C 1.210493930 0.894672570 -0.131997870 C17 C 1.374978460 0.886411510 0.065283790 C18 C 1.441426680 0.903008880 -0.098452850 C19 C 1.446031580 0.894684250 0.005876530 C20 C 1.364723800 0.902915120 -0.142070330 N1 N 0.909465460 0.875456270 -0.078271040 N2 N 1.225604730 0.878046170 0.079449070 O1 O 0.931739020 0.851673530 0.224260700 O2 O 1.203331150 0.901828800 -0.223082620 H1 H 0.904138460 0.881539380 -0.153022070 H2 H 1.081446340 0.862244740 0.184293010 H3 H 0.756116740 0.873509020 -0.144691540 H4 H 0.637439410 0.844051500 0.145239410 H5 H 0.629095480 0.858814230 -0.039555440 H6 H 0.776776690 0.844308660 0.223394020 H7 H 1.230931650 0.871963090 0.154200120 H8 H 1.053623820 0.891257770 -0.183115000 H9 H 1.378953430 0.879993320 0.145869630 H10 H 1.497630740 0.909450730 -0.144061260 H11 H 1.505974720 0.894688030 0.040733550 H12 H 1.358293480 0.909193670 -0.222215930 C21 C 0.137246660 0.885373300 0.436563750 C22 C 0.291394180 0.894541560 0.416298190 C23 C 0.146860790 0.877212560 0.541216690 C24 C 0.058169230 0.884808350 0.397382530 C25 C 0.296728900 0.886105420 0.521212390 C26 C 0.210455000 0.894577350 0.368054820 C27 C 0.374938040 0.886263070 0.565368620 C28 C 0.441380250 0.903131150 0.401488430 C29 C 0.445987130 0.894690960 0.505879830 C30 C 0.364680200 0.902971310 0.357904650 C31 C -0.002265070 0.868148190 0.564601070 C32 C -0.156412620 0.858979850 0.584866680 C33 C -0.011879230 0.876308850 0.459948190 C34 C 0.076812300 0.868713160 0.603782300 C35 C -0.161747340 0.867415990 0.479952490 C36 C -0.075473460 0.858944170 0.633110010 C37 C -0.239956430 0.867258310 0.435796250 C38 C -0.306398660 0.850390150 0.599676490 C39 C -0.311005540 0.858830350 0.495285100 C40 C -0.229698610 0.850549990 0.643260270 N3 N 0.225567470 0.877789920 0.579588370 N4 N -0.090585970 0.875731520 0.421576510 O3 O 0.203293200 0.901748820 0.276961760 O4 O -0.068311670 0.851772520 0.724203170 H13 H 0.230881510 0.872077310 0.654141040 H14 H 0.053584630 0.891199070 0.316914640 H15 H 0.378913900 0.879773100 0.645993030 H16 H 0.497581890 0.909670460 0.355829080 H17 H 0.505927560 0.894758850 0.540703870 H18 H 0.358249890 0.909288580 0.277738200 H19 H -0.095899930 0.881444170 0.347023780 H20 H 0.081396900 0.862322440 0.684250190 H21 H -0.243932370 0.873748240 0.355171900 H22 H -0.362600330 0.843850770 0.645335890 H23 H -0.370946050 0.858762410 0.460461110 H24 H -0.223268360 0.844232760 0.723426730 #END data_-170.269_quin_opt_14_2442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.0409 _cell_length_b 39.8744 _cell_length_c 6.8771 _cell_angle_alpha 90.0 _cell_angle_beta 130.1851 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346687390 0.435636320 -0.011212780 C2 C 0.606751460 0.474199190 0.362948820 C3 C 0.535754060 0.436238260 -0.030164620 C4 C 0.132474080 0.416684180 -0.183291170 C5 C 0.788012180 0.473747830 0.333665410 C6 C 0.374093870 0.454954570 0.189988470 C7 C 1.008786130 0.492388030 0.501759100 C8 C 0.867957000 0.511617920 0.725153250 C9 C 1.046956200 0.510998120 0.694333510 C10 C 0.650928410 0.493349660 0.560374750 C11 C 0.290570050 0.398836320 -0.393481260 C12 C 0.030505880 0.360273460 -0.767643020 C13 C 0.101503280 0.398234390 -0.374529590 C14 C 0.504783340 0.417788440 -0.221402940 C15 C -0.150754840 0.360724820 -0.738359620 C16 C 0.263163540 0.379518050 -0.594682570 C17 C -0.371528780 0.342084650 -0.906453230 C18 C -0.230699750 0.322854760 -1.129847550 C19 C -0.409698940 0.323474560 -1.099027810 C20 C -0.013671150 0.341123020 -0.965069050 N1 N 0.747866360 0.455121900 0.141305360 N2 N -0.110609040 0.379350730 -0.545999640 O1 O 0.211838620 0.454727280 0.209363550 O2 O 0.425418620 0.379745380 -0.614057920 H1 H 0.879997190 0.455123580 0.124407060 H2 H -0.007603020 0.416922940 -0.162080370 H3 H 1.147843990 0.492010730 0.478960170 H4 H 0.900406570 0.526318400 0.876909340 H5 H 1.217820730 0.525260040 0.822809980 H6 H 0.507918290 0.493114760 0.577140080 H7 H -0.242739760 0.379349060 -0.529101090 H8 H 0.644860440 0.417549680 -0.242613740 H9 H -0.510586750 0.342461930 -0.883654540 H10 H -0.263149400 0.308154290 -1.281603810 H11 H -0.580563590 0.309212640 -1.227504530 H12 H 0.129338950 0.341357900 -0.981834450 C21 C 0.153312610 0.648243220 1.011212770 C22 C -0.106751460 0.609680350 0.637051170 C23 C -0.035754070 0.647641280 1.030164610 C24 C 0.367525910 0.667195360 1.183291170 C25 C -0.288012190 0.610131710 0.666334570 C26 C 0.125906120 0.628924970 0.810011530 C27 C -0.508786140 0.591491510 0.498240870 C28 C -0.367957000 0.572261620 0.274846740 C29 C -0.546956200 0.572881420 0.305666470 C30 C -0.150928410 0.590529880 0.439625240 C31 C 0.209429930 0.685043210 1.393481250 C32 C 0.469494100 0.723606080 1.767643020 C33 C 0.398496710 0.685645150 1.374529590 C34 C -0.004783360 0.666091100 1.221402930 C35 C 0.650754820 0.723154720 1.738359630 C36 C 0.236836430 0.704361490 1.594682560 C37 C 0.871528760 0.741794890 1.906453250 C38 C 0.730699710 0.761024780 2.129847560 C39 C 0.909698920 0.760404980 2.099027820 C40 C 0.513671120 0.742756520 1.965069050 N3 N -0.247866370 0.628757640 0.858694620 N4 N 0.610609020 0.704528810 1.545999650 O3 O 0.288161390 0.629152260 0.790636460 O4 O 0.074581340 0.704134150 1.614057910 H13 H -0.379997210 0.628755960 0.875592910 H14 H 0.507603020 0.666956600 1.162080380 H15 H -0.647844000 0.591868810 0.521039800 H16 H -0.400406560 0.557561140 0.123090650 H17 H -0.717820740 0.558619510 0.177189990 H18 H -0.007918280 0.590764780 0.422859930 H19 H 0.742739750 0.704530480 1.529101110 H20 H -0.144860470 0.666329860 1.242613720 H21 H 1.010586730 0.741417600 1.883654570 H22 H 0.763149370 0.775725250 2.281603810 H23 H 1.080563560 0.774666900 2.227504550 H24 H 0.370661010 0.742521640 1.981834440 #END data_-170.245_quin_opt_14_1498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0891 _cell_length_b 8.281 _cell_length_c 25.2364 _cell_angle_alpha 90.0 _cell_angle_beta 90.7759 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833798600 0.466753070 0.589532390 C2 C 0.821811210 0.655567410 0.666791450 C3 C 0.633626410 0.465028070 0.588457550 C4 C 0.933239920 0.376273620 0.552639650 C5 C 0.622588240 0.648582930 0.663604330 C6 C 0.938980670 0.563925360 0.629502760 C7 C 0.514013840 0.737434520 0.699775820 C8 C 0.800826260 0.838748900 0.741666240 C9 C 0.602837010 0.830937320 0.738152800 C10 C 0.907862390 0.751612710 0.706218030 C11 C 0.637982740 0.282026220 0.513464710 C12 C 0.649970110 0.093211760 0.436205660 C13 C 0.838154910 0.283751100 0.514539560 C14 C 0.538541380 0.372505650 0.550357410 C15 C 0.849193080 0.100196240 0.439392780 C16 C 0.532800640 0.184853900 0.473494300 C17 C 0.957767510 0.011344670 0.403221330 C18 C 0.670955070 -0.089969830 0.361330910 C19 C 0.868944310 -0.082158240 0.364844350 C20 C 0.563918940 -0.002833630 0.396779130 N1 N 0.535868850 0.555118290 0.625224770 N2 N 0.935912440 0.193660870 0.477772300 O1 O 1.112813930 0.566896200 0.631031020 O2 O 0.358967360 0.181882860 0.471966100 H1 H 0.393581110 0.552250420 0.623640330 H2 H 1.086261610 0.380966770 0.554859940 H3 H 0.360956340 0.731916420 0.697265790 H4 H 0.868468820 0.912518960 0.771949820 H5 H 0.517744910 0.898943460 0.765810730 H6 H 1.060872750 0.754088060 0.707495740 H7 H 1.078200230 0.196528870 0.479356770 H8 H 0.385519700 0.367812500 0.548137130 H9 H 1.110824960 0.016862640 0.405731330 H10 H 0.603312480 -0.163740000 0.331047340 H11 H 0.954036360 -0.150164520 0.337186400 H12 H 0.410908550 -0.005309000 0.395501370 #END data_-170.217_quin_opt_15_4536__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 15.9292 _cell_length_b 39.0098 _cell_length_c 7.0515 _cell_angle_alpha 87.5577 _cell_angle_beta 59.6107 _cell_angle_gamma 54.8594 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171708030 0.201794180 0.543832460 C2 C 0.254429260 0.123083390 0.440099200 C3 C 0.178282500 0.203093380 0.335612250 C4 C 0.128550670 0.239275210 0.691486970 C5 C 0.258756360 0.126542410 0.235328780 C6 C 0.210213400 0.160960170 0.606729450 C7 C 0.301460270 0.089797240 0.079003630 C8 C 0.334897400 0.046797600 0.329822790 C9 C 0.338839310 0.050590040 0.126719230 C10 C 0.293046620 0.082812620 0.483661610 C11 C 0.098170820 0.279481120 0.428778230 C12 C 0.015449660 0.358191910 0.532511410 C13 C 0.091596420 0.278181920 0.636998360 C14 C 0.141328110 0.242000120 0.281123780 C15 C 0.011122550 0.354732900 0.737281840 C16 C 0.059665380 0.320315160 0.365881290 C17 C -0.031581290 0.391478040 0.893606950 C18 C -0.065018340 0.434477680 0.642787690 C19 C -0.068960260 0.430685240 0.845891260 C20 C -0.023167570 0.398462650 0.488948880 N1 N 0.221271630 0.165745250 0.189838890 N2 N 0.048607220 0.315530080 0.782771770 O1 O 0.205129470 0.159224060 0.786857250 O2 O 0.064749520 0.322051250 0.185753280 H1 H 0.224924670 0.167472170 0.042939700 H2 H 0.125031220 0.236860740 0.848993600 H3 H 0.304720020 0.092517500 -0.078244060 H4 H 0.364497930 0.015863610 0.364903460 H5 H 0.371548630 0.022490370 0.005041360 H6 H 0.288489620 0.081350960 0.642301960 H7 H 0.044954170 0.313803140 0.929671000 H8 H 0.144847570 0.244414590 0.123617140 H9 H -0.034841040 0.388757810 1.050854590 H10 H -0.094618820 0.465411680 0.607706940 H11 H -0.101669580 0.458784950 0.967569090 H12 H -0.018610640 0.399924350 0.330308570 C21 C 0.466886410 0.661423210 -0.666538420 C22 C 0.543488840 0.583554490 -0.705095740 C23 C 0.455162150 0.665416050 -0.453747640 C24 C 0.435370780 0.697220980 -0.747489920 C25 C 0.529633560 0.589689770 -0.491844180 C26 C 0.512435300 0.619522280 -0.804487590 C27 C 0.560011040 0.554730990 -0.400802090 C28 C 0.617341090 0.508188680 -0.732643180 C29 C 0.603207280 0.514641460 -0.520465500 C30 C 0.587561550 0.542453180 -0.822494970 C31 C 0.380597580 0.741048850 -0.408775110 C32 C 0.303995060 0.818917600 -0.370217670 C33 C 0.392321740 0.737056040 -0.621565780 C34 C 0.412113230 0.705251100 -0.327823610 C35 C 0.317850330 0.812782320 -0.583469240 C36 C 0.335048700 0.782949810 -0.270825940 C37 C 0.287472840 0.847741080 -0.674511340 C38 C 0.230142690 0.894283420 -0.342670130 C39 C 0.244276510 0.887830630 -0.554847820 C40 C 0.259922230 0.860018920 -0.252818350 N3 N 0.486586500 0.629738490 -0.374445130 N4 N 0.360897410 0.772733620 -0.700868290 O3 O 0.523225950 0.615449300 -0.989687140 O4 O 0.324257850 0.787022810 -0.085626170 H13 H 0.477700270 0.633318950 -0.222893330 H14 H 0.445700160 0.692766020 -0.911056410 H15 H 0.549303520 0.559507110 -0.236924680 H16 H 0.651279020 0.476595180 -0.824459330 H17 H 0.626367430 0.487927100 -0.448695820 H18 H 0.597010810 0.538930230 -0.985482700 H19 H 0.369783720 0.769153110 -0.852420200 H20 H 0.401783840 0.709706070 -0.164257110 H21 H 0.298180280 0.842965010 -0.838388630 H22 H 0.196204670 0.925876940 -0.250853880 H23 H 0.221116280 0.914545040 -0.626617380 H24 H 0.250472990 0.863541890 -0.089830600 #END data_-170.217_quin_opt_15_4612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 22.3609 _cell_length_b 32.9615 _cell_length_c 4.8269 _cell_angle_alpha 92.2828 _cell_angle_beta 59.0862 _cell_angle_gamma 96.0242 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388567780 0.312376500 0.689992650 C2 C 0.397369840 0.370364390 1.021779100 C3 C 0.458737230 0.324282160 0.445539010 C4 C 0.351495060 0.278739430 0.643895970 C5 C 0.467069360 0.380645150 0.768869220 C6 C 0.354039680 0.335309030 0.994974100 C7 C 0.507314720 0.414327570 0.800928210 C8 C 0.409205010 0.427157240 1.332319720 C9 C 0.478449370 0.437117990 1.079391610 C10 C 0.369535450 0.394108130 1.301579400 C11 C 0.452776100 0.268457290 0.115100020 C12 C 0.443974040 0.210469410 -0.216686600 C13 C 0.382606650 0.256551640 0.359553490 C14 C 0.489848850 0.302094330 0.161196590 C15 C 0.374274510 0.200188650 0.036223270 C16 C 0.487304230 0.245524740 -0.189881530 C17 C 0.334029140 0.166506250 0.004164390 C18 C 0.432138840 0.153676590 -0.527227290 C19 C 0.362894480 0.143715850 -0.274299180 C20 C 0.471808400 0.186725700 -0.496486980 N1 N 0.495202820 0.357719360 0.492986560 N2 N 0.346141080 0.223114410 0.312105830 O1 O 0.293140920 0.325410560 1.209953870 O2 O 0.548202950 0.255423250 -0.404861540 H1 H 0.545075380 0.365574770 0.316042750 H2 H 0.297932150 0.270674110 0.836976420 H3 H 0.560859050 0.422180470 0.606346510 H4 H 0.387283290 0.445296690 1.549092270 H5 H 0.509956360 0.463004240 1.101503080 H6 H 0.315930530 0.385345400 1.490539660 H7 H 0.296268500 0.215259020 0.489049920 H8 H 0.543411760 0.310159660 -0.031883850 H9 H 0.280484820 0.158653340 0.198745820 H10 H 0.454060550 0.135537150 -0.744000020 H11 H 0.331387500 0.117829580 -0.296410930 H12 H 0.525413340 0.195488400 -0.685447350 C21 C 0.339120300 0.946810170 -1.055256610 C22 C 0.359892980 1.000574300 -1.454993470 C23 C 0.268890350 0.956571950 -0.865218140 C24 C 0.361914670 0.916217840 -0.950841060 C25 C 0.289315790 1.008835810 -1.254445830 C26 C 0.388753110 0.968782380 -1.364610830 C27 C 0.263096280 1.039409000 -1.346767150 C28 C 0.376748310 1.053167040 -1.834013710 C29 C 0.306497370 1.061139980 -1.632827880 C30 C 0.402666740 1.023173380 -1.744026720 C31 C 0.246176160 0.904761020 -0.470893280 C32 C 0.225403470 0.850996890 -0.071156220 C33 C 0.316406110 0.894999240 -0.660931560 C34 C 0.223381760 0.935353320 -0.575308720 C35 C 0.295980670 0.842735390 -0.271703860 C36 C 0.196543320 0.882788780 -0.161538950 C37 C 0.322200200 0.812162220 -0.179382650 C38 C 0.208548170 0.798404190 0.307864090 C39 C 0.278799120 0.790431260 0.106678280 C40 C 0.182629750 0.828397850 0.217877120 N3 N 0.246646200 0.986991410 -0.970395690 N4 N 0.338650220 0.864579760 -0.555753890 O3 O 0.449933490 0.960713710 -1.532837960 O4 O 0.135362960 0.890857490 0.006688460 H13 H 0.196445600 0.993357490 -0.831535140 H14 H 0.416055460 0.909718360 -1.103483390 H15 H 0.208854000 1.045713870 -1.192362000 H16 H 0.410142620 1.070444160 -2.057451850 H17 H 0.285723250 1.084624600 -1.701605000 H18 H 0.456495740 1.016024220 -1.891784480 H19 H 0.388850860 0.858213700 -0.694614740 H20 H 0.169240970 0.941852800 -0.422666390 H21 H 0.376442460 0.805857340 -0.333787500 H22 H 0.175153860 0.781127080 0.531302440 H23 H 0.299573210 0.766946610 0.175455700 H24 H 0.128800710 0.835546990 0.365634990 #END data_-170.188_quin_opt_20_20217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.0564 _cell_length_b 7.8993 _cell_length_c 55.8179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 68.3828 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361686050 0.020228640 0.172017810 C2 C 0.454661650 -0.140438070 0.211391980 C3 C 0.554519400 0.038139220 0.171786830 C4 C 0.226535340 0.089501230 0.153070450 C5 C 0.644298550 -0.118078990 0.210081020 C6 C 0.301851710 -0.071596780 0.192211840 C7 C 0.787591170 -0.185231370 0.228677890 C8 C 0.553929030 -0.295581510 0.249569850 C9 C 0.742013390 -0.272609550 0.248090070 C10 C 0.412856210 -0.229756820 0.231342290 C11 C 0.471458210 0.194395930 0.133585500 C12 C 0.378482570 0.355062760 0.094211340 C13 C 0.278624830 0.176485460 0.133816490 C14 C 0.606608960 0.125123340 0.152532850 C15 C 0.188845670 0.332703680 0.095522300 C16 C 0.531292590 0.286221340 0.113391460 C17 C 0.045553030 0.399856050 0.076925440 C18 C 0.279215110 0.510206340 0.056033490 C19 C 0.091130750 0.487234380 0.057513260 C20 C 0.420287930 0.444381650 0.074261040 N1 N 0.687864900 -0.030919650 0.190665620 N2 N 0.145279350 0.245544350 0.114937680 O1 O 0.135028830 -0.088416460 0.192715950 O2 O 0.698115340 0.303041290 0.112887370 H1 H 0.824272690 -0.016873340 0.190093090 H2 H 0.080573100 0.072931100 0.153958340 H3 H 0.933218150 -0.167922780 0.227639360 H4 H 0.520322120 -0.364313360 0.264891370 H5 H 0.853619970 -0.323858380 0.262314670 H6 H 0.265959400 -0.244448510 0.231752320 H7 H 0.008871580 0.231497890 0.115510220 H8 H 0.752571200 0.141693450 0.151644960 H9 H -0.100073980 0.382547610 0.077963960 H10 H 0.312821970 0.578938330 0.040711960 H11 H -0.020475850 0.538483340 0.043288650 H12 H 0.567184780 0.459073330 0.073851000 C21 C -0.058283950 0.756131810 0.883585620 C22 C -0.147807000 0.914547130 0.844027900 C23 C 0.132187200 0.778236890 0.882495490 C24 C -0.104116960 0.669229150 0.903239740 C25 C 0.044581970 0.932141920 0.844026970 C26 C -0.209797950 0.824562170 0.864032580 C27 C 0.099926370 1.018789850 0.824663880 C28 C -0.225811510 1.069377150 0.805610100 C29 C -0.034147180 1.086132620 0.805786590 C30 C -0.280611520 0.984320880 0.824592780 C31 C 0.225813700 0.625616630 0.920826640 C32 C 0.315336830 0.467201190 0.960384360 C33 C 0.035342640 0.603511440 0.921916770 C34 C 0.271646740 0.712519300 0.901172540 C35 C 0.122947870 0.449606400 0.960385300 C36 C 0.377327730 0.557186290 0.940379700 C37 C 0.067603430 0.362958460 0.979748360 C38 C 0.393341400 0.312371030 0.998802150 C39 C 0.201677070 0.295615560 0.998625650 C40 C 0.448141420 0.397427300 0.979819460 N3 N 0.176639120 0.864597880 0.862921320 N4 N -0.009109250 0.517150440 0.941490960 O3 O -0.375994900 0.806595600 0.864674930 O4 O 0.543524830 0.575152580 0.939737340 H13 H 0.312882140 0.879042430 0.862555500 H14 H -0.251522430 0.655125530 0.903359920 H15 H 0.247814910 1.032180430 0.824694610 H16 H -0.329282320 1.122787760 0.790694510 H17 H 0.010093430 1.152701610 0.790962380 H18 H -0.426827520 0.968397110 0.825191960 H19 H -0.145352400 0.502706020 0.941856760 H20 H 0.419052210 0.726622930 0.901052360 H21 H -0.080284980 0.349567750 0.979717660 H22 H 0.496812310 0.258960290 1.013717740 H23 H 0.157436590 0.229046440 1.013449890 H24 H 0.594357440 0.413351080 0.979220310 #END data_-170.186_quin_opt_20_11738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 8.5664 _cell_length_b 12.5318 _cell_length_c 27.8722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 97.7946 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754134230 0.355660700 0.358782760 C2 C 0.554206190 0.457369900 0.321017360 C3 C 0.637563710 0.263838690 0.361036350 C4 C 0.905416030 0.349392320 0.375977770 C5 C 0.443489790 0.363040370 0.324325350 C6 C 0.717059290 0.458543890 0.338286800 C7 C 0.288549160 0.364194390 0.307535770 C8 C 0.354838790 0.551724610 0.284454410 C9 C 0.245676220 0.457497520 0.287918700 C10 C 0.507069220 0.550874740 0.300919660 C11 C 0.827245120 0.161846370 0.397687190 C12 C 1.027173150 0.060137170 0.435452630 C13 C 0.943815630 0.253668380 0.395433640 C14 C 0.675963380 0.168114690 0.380492180 C15 C 1.137889550 0.154466690 0.432144640 C16 C 0.864320120 0.058963120 0.418183150 C17 C 1.292830120 0.153312730 0.448934220 C18 C 1.226540480 -0.034217490 0.472015620 C19 C 1.335703050 0.060009590 0.468551330 C20 C 1.074310050 -0.033367620 0.455550370 N1 N 0.487612340 0.270687150 0.343909970 N2 N 1.093767060 0.246819850 0.412560020 O1 O 0.816803300 0.539110070 0.336032560 O2 O 0.764576040 -0.021603020 0.420437460 H1 H 0.406729780 0.204307850 0.345809370 H2 H 0.991046400 0.421521590 0.373581780 H3 H 0.203642540 0.291638260 0.310107890 H4 H 0.319553380 0.624244020 0.269002690 H5 H 0.125957850 0.457449100 0.275082000 H6 H 0.595028850 0.621698540 0.298961240 H7 H 1.174649570 0.313199220 0.410660580 H8 H 0.590333010 0.095985420 0.382888170 H9 H 1.377736800 0.225868790 0.446362140 H10 H 1.261825880 -0.106736910 0.487467370 H11 H 1.455421470 0.060057940 0.481388060 H12 H 0.986350480 -0.104191490 0.457508790 C21 C 0.643521870 -0.069317950 0.657926270 C22 C 0.414252430 -0.192570570 0.690763670 C23 C 0.538702960 -0.027293710 0.625802460 C24 C 0.803467490 -0.029308460 0.657083430 C25 C 0.316091450 -0.147311000 0.657818650 C26 C 0.584964380 -0.155495520 0.692518590 C27 C 0.153248060 -0.184300480 0.656915000 C28 C 0.186920330 -0.310119660 0.721141840 C29 C 0.090379590 -0.264579960 0.688239560 C30 C 0.346882430 -0.274002920 0.722114050 C31 C 0.757183280 0.093832150 0.592832960 C32 C 0.986452760 0.217084760 0.559995530 C33 C 0.862002230 0.051807890 0.624956750 C34 C 0.597237710 0.053822740 0.593675810 C35 C 1.084613740 0.171825190 0.592940550 C36 C 0.815740810 0.180009800 0.558240640 C37 C 1.247457070 0.208814590 0.593844220 C38 C 1.213784850 0.334633750 0.529617340 C39 C 1.310325590 0.289094040 0.562519620 C40 C 1.053822750 0.298517010 0.528645130 N3 N 0.380070410 -0.067445260 0.626837840 N4 N 1.020634830 0.091959520 0.623921370 O3 O 0.674264340 -0.192955750 0.720687390 O4 O 0.726440890 0.217469910 0.530071780 H13 H 0.307718670 -0.036202930 0.603717740 H14 H 0.879587510 -0.063713030 0.682259460 H15 H 0.078012070 -0.149429030 0.631576170 H16 H 0.136004570 -0.372978640 0.745467590 H17 H -0.035286710 -0.292440600 0.687234280 H18 H 0.425665460 -0.306863660 0.746884060 H19 H 1.092986470 0.060717140 0.647041500 H20 H 0.521117690 0.088227310 0.568499770 H21 H 1.322693160 0.173943190 0.619183010 H22 H 1.264700650 0.397492700 0.505291560 H23 H 1.435991980 0.316954740 0.563524860 H24 H 0.975039770 0.331377830 0.503875120 #END data_-170.186_quin_opt_20_5948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.0983 _cell_length_b 17.3525 _cell_length_c 310.2957 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 63.0969 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594775570 0.552601220 0.637397770 C2 C 0.765745410 0.407819060 0.640975580 C3 C 0.794678130 0.552577570 0.637319400 C4 C 0.418562680 0.622639900 0.635701480 C5 C 0.960297320 0.411805960 0.640800550 C6 C 0.570758730 0.478835470 0.639264780 C7 C 1.144296870 0.342979600 0.642461070 C8 C 0.940975760 0.267335960 0.644439940 C9 C 1.133598450 0.271958200 0.644250240 C10 C 0.759986370 0.334820870 0.642813370 C11 C 0.636197940 0.692921700 0.633842790 C12 C 0.465228070 0.837703910 0.630264970 C13 C 0.436295340 0.692945400 0.633921150 C14 C 0.812410820 0.622883050 0.635539070 C15 C 0.270676150 0.833717010 0.630440000 C16 C 0.660214770 0.766687480 0.631975770 C17 C 0.086676610 0.902543330 0.628779480 C18 C 0.289997690 0.978187020 0.626800610 C19 C 0.097375000 0.973564790 0.626990310 C20 C 0.470987080 0.910702120 0.628427180 N1 N 0.968894110 0.482827420 0.639010960 N2 N 0.262079350 0.762695580 0.632229590 O1 O 0.398392850 0.477732760 0.639360170 O2 O 0.832580590 0.767790260 0.631880380 H1 H 1.109490540 0.484170690 0.638913170 H2 H 0.268601040 0.620059900 0.635826660 H3 H 1.293638340 0.346158660 0.642323780 H4 H 0.934993000 0.211279520 0.645851720 H5 H 1.276413140 0.219282080 0.645518990 H6 H 0.608141900 0.333964340 0.642893930 H7 H 0.121482970 0.761352230 0.632327380 H8 H 0.962372460 0.625463060 0.635413890 H9 H -0.062664900 0.899364360 0.628916780 H10 H 0.295980410 1.034243520 0.625388840 H11 H -0.045439730 1.026241000 0.625721570 H12 H 0.622831540 0.911558680 0.628346620 C21 C 1.178268010 0.345500260 0.614825520 C22 C 1.405332410 0.417210740 0.613070230 C23 C 1.173370070 0.328135020 0.610369210 C24 C 1.070790830 0.318891270 0.617759690 C25 C 1.394108560 0.397955890 0.608675870 C26 C 1.296694220 0.391702270 0.616408600 C27 C 1.499507410 0.423120200 0.605551260 C28 C 1.625506490 0.485910380 0.611159490 C29 C 1.613302150 0.466454490 0.606799030 C30 C 1.522144400 0.461313440 0.614235820 C31 C 0.953217900 0.257881720 0.611910040 C32 C 0.726153340 0.186171270 0.613665320 C33 C 0.958115680 0.275246990 0.616366350 C34 C 1.060695050 0.284490650 0.608975870 C35 C 0.737377190 0.205426120 0.618059680 C36 C 0.834791670 0.211679660 0.610326950 C37 C 0.631978360 0.180261870 0.621184300 C38 C 0.505979130 0.117471730 0.615576060 C39 C 0.518183470 0.136927610 0.619936520 C40 C 0.609341210 0.142068670 0.612499730 N3 N 1.280394900 0.354779510 0.607475170 N4 N 0.851090830 0.248602450 0.619260390 O3 O 1.302722170 0.407338060 0.620267080 O4 O 0.828763430 0.196043990 0.606468470 H13 H 1.274974600 0.341586400 0.604323050 H14 H 1.078591800 0.333491160 0.621139420 H15 H 1.490701160 0.408269820 0.602176380 H16 H 1.715249230 0.519911070 0.612089380 H17 H 1.693951250 0.485514260 0.604363450 H18 H 1.527284830 0.475007390 0.617633390 H19 H 0.856511300 0.261795580 0.622412510 H20 H 1.052894090 0.269890760 0.605596130 H21 H 0.640784440 0.195112230 0.624559180 H22 H 0.416236230 0.083471070 0.614646180 H23 H 0.437534200 0.117867830 0.622372100 H24 H 0.604200770 0.128374660 0.609102160 #END data_-170.173_quin_opt_2_9761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0521 _cell_length_b 6.8936 _cell_length_c 16.3409 _cell_angle_alpha 78.977 _cell_angle_beta 90.4599 _cell_angle_gamma 109.5138 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654520540 0.756697940 0.065643630 C2 C 0.672385360 0.753028940 -0.086858280 C3 C 0.850239800 0.741506340 0.070232700 C4 C 0.554359490 0.765686120 0.137270170 C5 C 0.866970430 0.737889800 -0.078069740 C6 C 0.554805300 0.763263860 -0.014621710 C7 C 0.976045300 0.728326330 -0.148195930 C8 C 0.698922830 0.748913460 -0.234599120 C9 C 0.892265450 0.733855380 -0.225171340 C10 C 0.591386650 0.758275020 -0.165859650 C11 C 0.840116260 0.744756830 0.218254680 C12 C 0.822251400 0.748425690 0.370756630 C13 C 0.644396960 0.759948290 0.213665650 C14 C 0.940277360 0.735768720 0.146628190 C15 C 0.627666330 0.763564830 0.361968100 C16 C 0.939831560 0.738190980 0.298520070 C17 C 0.518591400 0.773128230 0.432094230 C18 C 0.795713840 0.752540960 0.518497470 C19 C 0.602371220 0.767599040 0.509069680 C20 C 0.903250020 0.743179400 0.449757990 N1 N 0.948713810 0.732575230 -0.001136660 N2 N 0.545923000 0.768879470 0.285035060 O1 O 0.384894110 0.776454930 -0.019790020 O2 O 1.109742620 0.724999570 0.303688420 H1 H 1.087916400 0.722171210 0.003601610 H2 H 0.404835890 0.777206470 0.131015660 H3 H 1.125533970 0.716695570 -0.141321720 H4 H 0.635196640 0.753065240 -0.295300990 H5 H 0.977718200 0.726443480 -0.278789740 H6 H 0.441833300 0.769913800 -0.170285610 H7 H 0.406720390 0.779283560 0.280296710 H8 H 1.089800960 0.724248370 0.152882700 H9 H 0.369102760 0.784758920 0.425220110 H10 H 0.859440000 0.748389040 0.579199380 H11 H 0.516918490 0.775010870 0.562688180 H12 H 1.052803430 0.731540690 0.454184010 #END data_-170.167_quin_opt_15_15250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 16.0019 _cell_length_b 30.9266 _cell_length_c 6.3774 _cell_angle_alpha 97.2974 _cell_angle_beta 112.3678 _cell_angle_gamma 79.9287 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395509580 1.168449050 0.075907290 C2 C 0.393590290 1.089117500 0.113316800 C3 C 0.354168600 1.179759060 0.240341170 C4 C 0.415819650 1.201538680 -0.019031340 C5 C 0.352392270 1.102581260 0.276135600 C6 C 0.417511930 1.121733790 0.003541670 C7 C 0.330228470 1.070686970 0.378416590 C8 C 0.389856810 1.012684930 0.157414410 C9 C 0.348901470 1.026427720 0.319080360 C10 C 0.411684690 1.043919420 0.056607780 C11 C 0.354625120 1.257092380 0.210228490 C12 C 0.356544350 1.336423950 0.172818890 C13 C 0.395966040 1.245782390 0.045794520 C14 C 0.334315070 1.224002780 0.305167200 C15 C 0.397742370 1.322960190 0.010000090 C16 C 0.332622790 1.303807670 0.282594190 C17 C 0.419906150 1.354854450 -0.092280980 C18 C 0.360277750 1.412856510 0.128721110 C19 C 0.401233090 1.399113710 -0.032944840 C20 C 0.338449870 1.381622020 0.229527740 N1 N 0.334175260 1.146726600 0.333784730 N2 N 0.415959400 1.278814880 -0.047648960 O1 O 0.453425300 1.111293070 -0.139027120 O2 O 0.296709280 1.314248400 0.425162710 H1 H 0.304928400 1.155551720 0.450685690 H2 H 0.447415750 1.191452980 -0.144270700 H3 H 0.298575940 1.081094740 0.503482200 H4 H 0.404076310 0.977888670 0.112586620 H5 H 0.331549540 1.002135770 0.399043660 H6 H 0.443305740 1.034794780 -0.068885690 H7 H 0.445206300 1.269989710 -0.164549900 H8 H 0.302718970 1.234088480 0.430406560 H9 H 0.451558640 1.344446730 -0.217346610 H10 H 0.346058190 1.447652790 0.173548800 H11 H 0.418584980 1.423405710 -0.112908160 H12 H 0.306828850 1.390746690 0.355021290 C21 C 0.103819890 0.755430020 0.461715870 C22 C 0.100927660 0.676129350 0.497364170 C23 C 0.144368460 0.742019450 0.296805210 C24 C 0.086208210 0.800071140 0.521532020 C25 C 0.141468550 0.664946270 0.332054660 C26 C 0.079806160 0.722474340 0.571576690 C27 C 0.160938150 0.620361510 0.264253660 C28 C 0.099956190 0.598574200 0.524118830 C29 C 0.140280080 0.587815470 0.359646600 C30 C 0.080772010 0.642322180 0.591124050 C31 C 0.148548360 0.818429920 0.256060560 C32 C 0.151440640 0.897730600 0.220412350 C33 C 0.107999850 0.831840500 0.420971320 C34 C 0.166160000 0.773788820 0.196244320 C35 C 0.110899750 0.908913680 0.385721860 C36 C 0.172562060 0.851385630 0.146199650 C37 C 0.091430170 0.953498420 0.453522960 C38 C 0.152412190 0.975285740 0.193657870 C39 C 0.112088300 0.986044470 0.358130110 C40 C 0.171596370 0.931537750 0.126652650 N3 N 0.161679200 0.697639140 0.238349180 N4 N 0.090689080 0.876220840 0.479427240 O3 O 0.044544070 0.733513490 0.715124840 O4 O 0.207824290 0.840346470 0.002651760 H13 H 0.190409220 0.688884210 0.120390810 H14 H 0.055132190 0.808909490 0.648451150 H15 H 0.192089640 0.611832550 0.137216100 H16 H 0.084160030 0.572718250 0.597401960 H17 H 0.155562390 0.553565520 0.306062520 H18 H 0.049728100 0.652103650 0.717419750 H19 H 0.061959020 0.884975730 0.597385620 H20 H 0.197236030 0.764950470 0.069325190 H21 H 0.060278720 0.962027410 0.580560500 H22 H 0.168208410 1.001141700 0.120374820 H23 H 0.096806040 1.020294460 0.411714170 H24 H 0.202640260 0.921756310 0.000356850 #END data_-170.167_quin_opt_15_4509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 20.0945 _cell_length_b 31.4244 _cell_length_c 7.1053 _cell_angle_alpha 80.8936 _cell_angle_beta 138.0794 _cell_angle_gamma 98.6148 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306808940 1.184039760 0.896447420 C2 C 0.274549500 1.105055660 0.826285970 C3 C 0.204010950 1.189919240 0.644162650 C4 C 0.370496800 1.219499560 1.048488650 C5 C 0.172967060 1.113098030 0.576647380 C6 C 0.347523620 1.140521020 1.000949830 C7 C 0.104802760 1.078578160 0.413630930 C8 C 0.238436620 1.028703190 0.746540570 C9 C 0.137603560 1.037055640 0.498679100 C10 C 0.305572220 1.062529030 0.907061600 C11 C 0.231538690 1.266713500 0.703211090 C12 C 0.263798140 1.345697620 0.773372420 C13 C 0.334336680 1.260834050 0.955495730 C14 C 0.167850820 1.231253730 0.551169890 C15 C 0.365380580 1.337655250 1.023011010 C16 C 0.190824000 1.310232270 0.598708700 C17 C 0.433544890 1.372175110 1.186027430 C18 C 0.299911040 1.422050090 0.853117680 C19 C 0.400744090 1.413697640 1.100979140 C20 C 0.232775430 1.388224250 0.692596650 N1 N 0.141243750 1.154562560 0.494293530 N2 N 0.397103870 1.296190750 1.105364900 O1 O 0.436591760 1.134801080 1.219627010 O2 O 0.101755890 1.315952230 0.380031270 H1 H 0.068398180 1.159513380 0.315768540 H2 H 0.448614580 1.213578230 1.240325930 H3 H 0.026780800 1.084820330 0.221883060 H4 H 0.263061610 0.996000660 0.810542310 H5 H 0.084406650 1.010698830 0.371446710 H6 H 0.383990420 1.057558600 1.099607630 H7 H 0.469949450 1.291239890 1.283889960 H8 H 0.089733040 1.237175060 0.359332610 H9 H 0.511566840 1.365932980 1.377775220 H10 H 0.275286050 1.454752640 0.789115810 H11 H 0.453941000 1.440054500 1.228211450 H12 H 0.154357230 1.393194700 0.500050650 C21 C 0.366203640 0.712755460 0.786610880 C22 C 0.344418920 0.632636500 0.761517620 C23 C 0.354992020 0.707423250 0.964083990 C24 C 0.382038170 0.754010580 0.715843080 C25 C 0.333797770 0.629531900 0.939031070 C26 C 0.361330610 0.674891670 0.675141350 C27 C 0.317675540 0.588710320 1.018301760 C28 C 0.322833800 0.554661080 0.745635560 C29 C 0.312362160 0.551937350 0.922184270 C30 C 0.338644760 0.594697360 0.667331010 C31 C 0.375823660 0.784914070 0.995122880 C32 C 0.397608310 0.865033040 1.020216010 C33 C 0.387035220 0.790246290 0.817649650 C34 C 0.359989160 0.743658980 1.065890790 C35 C 0.408229460 0.868137640 0.842702560 C36 C 0.380696720 0.822777880 1.106592530 C37 C 0.424351650 0.908959200 0.763431750 C38 C 0.419193330 0.943008460 1.036097830 C39 C 0.429664970 0.945732180 0.859549120 C40 C 0.403382370 0.902972180 1.114402380 N3 N 0.339256100 0.666365450 1.033344720 N4 N 0.402771170 0.831304120 0.748389030 O3 O 0.370913000 0.678904830 0.520765450 O4 O 0.371114180 0.818764730 1.260968070 H13 H 0.331667460 0.663356060 1.160245890 H14 H 0.390208560 0.756651110 0.579484140 H15 H 0.309531540 0.586388930 1.154706840 H16 H 0.318489520 0.525568930 0.671928020 H17 H 0.299940490 0.520646610 0.984688620 H18 H 0.347108640 0.598294850 0.531504170 H19 H 0.410359840 0.834313470 0.621487870 H20 H 0.351818780 0.741018450 1.202249740 H21 H 0.432495630 0.911280630 0.627026660 H22 H 0.423537550 0.972100620 1.109805240 H23 H 0.442086620 0.977022960 0.797044760 H24 H 0.394918530 0.899374710 1.250229340 #END data_-170.164_quin_opt_20_22352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 32.3403 _cell_length_b 7.058 _cell_length_c 12.8958 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 85.6513 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.162703810 0.911937660 0.363627680 C2 C -0.085268020 0.864472360 0.366574280 C3 C -0.159113720 1.111026300 0.361415450 C4 C -0.201847220 0.841764490 0.363184380 C5 C -0.083824890 1.064257080 0.364334930 C6 C -0.125238650 0.777061260 0.366364410 C7 C -0.045173830 1.144016420 0.364604450 C8 C -0.009979020 0.827727640 0.369253300 C9 C -0.008894460 1.026544610 0.367026330 C10 C -0.047881460 0.748945030 0.369024910 C11 C -0.234069260 1.164273740 0.358357100 C12 C -0.311505050 1.211739070 0.355410570 C13 C -0.237659360 0.965185140 0.360569400 C14 C -0.194925870 1.234446960 0.358800360 C15 C -0.312948190 1.011954360 0.357649920 C16 C -0.271534440 1.299150190 0.355620340 C17 C -0.351599220 0.932194960 0.357380440 C18 C -0.386794050 1.248483770 0.352731660 C19 C -0.387878600 1.049666810 0.354958620 C20 C -0.348891610 1.327266380 0.352960040 N1 N -0.120147080 1.179639210 0.361909070 N2 N -0.276626020 0.896572270 0.360075740 O1 O -0.127759120 0.603709240 0.368299600 O2 O -0.269013970 1.472502230 0.353685320 H1 H -0.118355470 1.321733360 0.360124550 H2 H -0.203201830 0.688503220 0.364952300 H3 H -0.044126810 1.297553000 0.362882540 H4 H 0.018702340 0.737458500 0.371150140 H5 H 0.020717130 1.089575460 0.367181320 H6 H -0.050163290 0.596406370 0.370713130 H7 H -0.278417590 0.754478040 0.361860230 H8 H -0.193571260 1.387708230 0.357032440 H9 H -0.352646280 0.778658470 0.359102370 H10 H -0.415475420 1.338752950 0.350834880 H11 H -0.417490230 0.986636050 0.354803670 H12 H -0.346609800 1.479805090 0.351271790 C21 C 0.180521860 0.389728550 0.614851770 C22 C 0.257938650 0.340421750 0.613039130 C23 C 0.178741570 0.190044940 0.606501500 C24 C 0.143899740 0.506989890 0.619687540 C25 C 0.254028690 0.142721330 0.604717450 C26 C 0.220963150 0.475621730 0.618565410 C27 C 0.289910690 0.016660530 0.599558430 C28 C 0.332957950 0.283245880 0.610966330 C29 C 0.328721240 0.086940470 0.602689700 C30 C 0.297786230 0.407427220 0.616019610 C31 C 0.103609040 0.230590290 0.608076550 C32 C 0.026192240 0.279897090 0.609889120 C33 C 0.105389320 0.430273900 0.616426750 C34 C 0.140231130 0.113328930 0.603240820 C35 C 0.030102200 0.477597510 0.618210800 C36 C 0.063167730 0.144697090 0.604362950 C37 C -0.005779770 0.603658330 0.623369790 C38 C -0.048827050 0.337072980 0.611961820 C39 C -0.044590330 0.533378390 0.620238460 C40 C -0.013655330 0.212891640 0.606908540 N3 N 0.215231650 0.074539010 0.601701000 N4 N 0.068899220 0.545779810 0.621227290 O3 O 0.223108720 0.648740580 0.625816530 O4 O 0.061022160 -0.028421750 0.597111650 H13 H 0.213202210 -0.067057170 0.595959610 H14 H 0.146656040 0.658968630 0.626025960 H15 H 0.286844840 -0.135197280 0.593165190 H16 H 0.363571070 0.336259010 0.613322550 H17 H 0.356159880 -0.011530940 0.598687080 H18 H 0.299611220 0.559837720 0.622415830 H19 H 0.070928690 0.687376010 0.626968710 H20 H 0.137474840 -0.038649810 0.596902400 H21 H -0.002713960 0.755516110 0.629763000 H22 H -0.079440180 0.284059840 0.609605530 H23 H -0.072029020 0.631849770 0.624241040 H24 H -0.015480340 0.060481110 0.600512350 #END data_-170.164_quin_opt_19_6128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 7.058 _cell_length_b 16.2872 _cell_length_c 12.8958 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 98.1285 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.319797290 0.031861310 0.660328680 C2 C -0.349767680 -0.123010250 0.657382060 C3 C -0.522475990 0.024681180 0.662540790 C4 C -0.210480770 0.110148120 0.660772040 C5 C -0.550995510 -0.125896480 0.659621290 C6 C -0.222386010 -0.043069010 0.657592010 C7 C -0.669405850 -0.203198570 0.659351710 C8 C -0.388311870 -0.273588250 0.654703020 C9 C -0.588213370 -0.275757320 0.656929870 C10 C -0.271626870 -0.197783390 0.654931480 C11 C -0.500768000 0.174592240 0.665599140 C12 C -0.470797630 0.329463830 0.668545690 C13 C -0.298089310 0.181772410 0.663386970 C14 C -0.610084540 0.096305490 0.665155820 C15 C -0.269569800 0.332350060 0.666306460 C16 C -0.598179300 0.249522620 0.668335850 C17 C -0.151159430 0.409652100 0.666576010 C18 C -0.432253440 0.480041810 0.671224620 C19 C -0.232351930 0.482210880 0.668997780 C20 C -0.548938430 0.404236950 0.670996170 N1 N -0.630055490 -0.053252080 0.662047100 N2 N -0.190509840 0.259705720 0.663880690 O1 O -0.046513530 -0.038028100 0.655656920 O2 O -0.774051800 0.244481710 0.670270770 H1 H -0.773941230 -0.056835270 0.663831540 H2 H -0.055864900 0.112857320 0.659004200 H3 H -0.823989430 -0.205292590 0.661073520 H4 H -0.326724050 -0.330950970 0.652806220 H5 H -0.680855760 -0.334980490 0.656774840 H6 H -0.116806390 -0.193219740 0.653243350 H7 H -0.046624060 0.263288830 0.662096280 H8 H -0.764700410 0.093596290 0.666923650 H9 H 0.003424100 0.411746200 0.664854160 H10 H -0.493841270 0.537404560 0.673121360 H11 H -0.139709590 0.541434130 0.669152780 H12 H -0.703758930 0.399673360 0.672684330 C21 C 1.415798410 0.292781780 0.410047840 C22 C 1.443908450 0.447615360 0.411860430 C23 C 1.214334540 0.289221270 0.418398130 C24 C 1.496437590 0.219537520 0.405212100 C25 C 1.242298100 0.439795520 0.420182120 C26 C 1.542132890 0.373664330 0.406334170 C27 C 1.152119340 0.511559540 0.425341130 C28 C 1.461751930 0.597653960 0.413933190 C29 C 1.261209840 0.589180610 0.422209830 C30 C 1.550761520 0.527310500 0.408879920 C31 C 1.179747320 0.138956220 0.416823130 C32 C 1.151637260 -0.015877380 0.415010610 C33 C 1.381211170 0.142516710 0.408472920 C34 C 1.099108090 0.212200430 0.421658840 C35 C 1.353247600 -0.008057540 0.406688920 C36 C 1.053412790 0.058073620 0.420536770 C37 C 1.443426420 -0.079821510 0.401529950 C38 C 1.133793810 -0.165915960 0.412937960 C39 C 1.334335900 -0.157442610 0.404661320 C40 C 1.044784220 -0.095572490 0.417991220 N3 N 1.135318720 0.362201460 0.423198610 N4 N 1.460226940 0.069536470 0.403672400 O3 O 1.717397280 0.377955410 0.399083040 O4 O 0.878148410 0.053782540 0.427788070 H13 H 0.991693140 0.358142640 0.428940010 H14 H 1.651172600 0.225050060 0.398873670 H15 H 0.997195710 0.505427900 0.431734380 H16 H 1.545378190 0.658880180 0.411576940 H17 H 1.190177110 0.644057930 0.426212430 H18 H 1.704996970 0.530960410 0.402483690 H19 H 1.603852590 0.073595370 0.397930970 H20 H 0.944373070 0.206687900 0.427997270 H21 H 1.598349980 -0.073689950 0.395136730 H22 H 1.050167530 -0.227142200 0.415294280 H23 H 1.405368560 -0.212320010 0.400658750 H24 H 0.890548720 -0.099222460 0.424387420 #END data_-170.155_quin_opt_19_5945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.8148 _cell_length_b 7.0717 _cell_length_c 16.296 _cell_angle_alpha 96.8733 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.645359790 0.794375630 1.269421350 C2 C 0.645385020 0.818514760 1.423831510 C3 C 0.645316200 0.996286990 1.276036140 C4 C 0.645420920 0.688241190 1.191621650 C5 C 0.645293250 1.019136740 1.426167410 C6 C 0.645391650 0.694419180 1.344430920 C7 C 0.645276880 1.134380850 1.502959710 C8 C 0.645484070 0.851368900 1.573934640 C9 C 0.645380200 1.050694040 1.575558850 C10 C 0.645470800 0.737789150 1.498631560 C11 C 0.645411790 0.980209840 1.126550590 C12 C 0.645386480 0.956070730 0.972140400 C13 C 0.645455310 0.778298500 1.119935770 C14 C 0.645350690 1.086344310 1.204350240 C15 C 0.645478260 0.755448750 0.969804500 C16 C 0.645379960 1.080166320 1.051540960 C17 C 0.645494590 0.640204610 0.893012250 C18 C 0.645287330 0.923216590 0.822037300 C19 C 0.645391200 0.723891440 0.820413080 C20 C 0.645300600 1.036796330 0.897340370 N1 N 0.645217580 1.100700480 1.353488280 N2 N 0.645553970 0.673885040 1.042483570 O1 O 0.645439540 0.519168680 1.339877540 O2 O 0.645331900 1.255416830 1.056094340 H1 H 0.645369200 1.244104360 1.356671790 H2 H 0.645433240 0.534107000 1.189337170 H3 H 0.645205360 1.288503560 1.504631270 H4 H 0.645552590 0.787802270 1.631322410 H5 H 0.645396440 1.140907000 1.634385930 H6 H 0.645525660 0.583521340 1.494497260 H7 H 0.645402370 0.530481110 1.039300150 H8 H 0.645338380 1.240478500 1.206634720 H9 H 0.645566080 0.486081950 0.891340620 H10 H 0.645218750 0.986783230 0.764649500 H11 H 0.645374930 0.633678520 0.761585930 H12 H 0.645245780 1.191064160 0.901474620 C21 C 0.389762010 0.134159440 0.424272150 C22 C 0.386924820 0.108605730 0.269847380 C23 C 0.398034540 0.334772540 0.426343870 C24 C 0.387211920 0.052681560 0.498016060 C25 C 0.395297540 0.309297360 0.276170890 C26 C 0.383722070 0.009600660 0.344425580 C27 C 0.398206530 0.400253910 0.203835920 C28 C 0.384482690 0.093202500 0.120137160 C29 C 0.392831150 0.292819740 0.127120970 C30 C 0.381635640 0.003432890 0.191044250 C31 C 0.400964680 0.366850300 0.576160650 C32 C 0.403801940 0.392404030 0.730585450 C33 C 0.392692210 0.166237220 0.574088960 C34 C 0.403514740 0.448328230 0.502416800 C35 C 0.395429220 0.191712400 0.724261940 C36 C 0.407004580 0.491409130 0.656007280 C37 C 0.392520260 0.100755790 0.796596860 C38 C 0.406244170 0.407807220 0.880295650 C39 C 0.397895710 0.208189980 0.873311840 C40 C 0.409091220 0.497576830 0.809388550 N3 N 0.400559070 0.414629220 0.352874940 N4 N 0.390167650 0.086380590 0.647557940 O3 O 0.376502480 -0.164904730 0.341431430 O4 O 0.414224350 0.665914500 0.659001420 H13 H 0.406289860 0.557624630 0.355873860 H14 H 0.380849440 -0.101356180 0.493650210 H15 H 0.404642710 0.554469640 0.208817550 H16 H 0.380354190 0.010873150 0.059607590 H17 H 0.395111110 0.364439120 0.071792310 H18 H 0.375270900 -0.150136600 0.188535740 H19 H 0.384436830 -0.056614890 0.644558950 H20 H 0.409877210 0.602365970 0.506782640 H21 H 0.386084120 -0.053459860 0.791615300 H22 H 0.410372740 0.490136590 0.940825240 H23 H 0.395615780 0.136570670 0.928640570 H24 H 0.415455930 0.651146370 0.811897120 #END data_-170.090_quin_opt_20_11545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 34.3257 _cell_length_b 7.059 _cell_length_c 12.9092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 110.36 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180918840 1.044245560 0.136502300 C2 C 0.258461450 1.150942450 0.134095160 C3 C 0.185020660 1.250910490 0.143618440 C4 C 0.141483890 0.895951080 0.134285460 C5 C 0.260412200 1.354021040 0.141302880 C6 C 0.218153970 0.983716990 0.131324410 C7 C 0.299377090 1.510948050 0.143821930 C8 C 0.333877340 1.264117070 0.132016690 C9 C 0.335466140 1.465509750 0.139205020 C10 C 0.295665970 1.109655990 0.129555160 C11 C 0.109979060 1.154966560 0.146090390 C12 C 0.032436430 1.048269680 0.148497590 C13 C 0.105877220 0.948301640 0.138974310 C14 C 0.149413980 1.303261050 0.148307190 C15 C 0.030485680 0.845191080 0.141289870 C16 C 0.072743900 1.215495140 0.151268240 C17 C -0.008479180 0.688264070 0.138770860 C18 C -0.042979450 0.935095040 0.150576170 C19 C -0.044568240 0.733702370 0.143387830 C20 C -0.004768080 1.089556130 0.153037690 N1 N 0.224274720 1.397283800 0.145818240 N2 N 0.066623140 0.801928330 0.136774470 O1 O 0.215189600 0.804975770 0.125112970 O2 O 0.075708270 1.394236350 0.157479850 H1 H 0.226427740 1.543276220 0.150723320 H2 H 0.139739640 0.739661480 0.128815830 H3 H 0.300814050 1.666892270 0.149362670 H4 H 0.362414890 1.230799150 0.128472530 H5 H 0.365322760 1.587669080 0.141175170 H6 H 0.292993240 0.952249550 0.124077490 H7 H 0.064470160 0.655935910 0.131869360 H8 H 0.151158230 1.459550650 0.153776810 H9 H -0.009916180 0.532319860 0.133230150 H10 H -0.071517010 0.968412960 0.154120390 H11 H -0.074424900 0.611543040 0.141417720 H12 H -0.002095370 1.246962580 0.158515330 C21 C 0.240136970 1.011789560 0.389359120 C22 C 0.317667480 1.118232820 0.385613670 C23 C 0.238073640 0.807525290 0.387562880 C24 C 0.203592530 1.055846620 0.392064050 C25 C 0.313471970 0.911664750 0.383879010 C26 C 0.280793540 1.179598890 0.388443920 C27 C 0.349262510 0.857278600 0.381169680 C28 C 0.392784280 1.211945860 0.381972270 C29 C 0.388263120 1.006119900 0.380252380 C30 C 0.357702890 1.265870970 0.384604470 C31 C 0.162821240 0.696894030 0.391250200 C32 C 0.085290720 0.590450730 0.394995580 C33 C 0.164884550 0.901158260 0.393046380 C34 C 0.199365650 0.652836900 0.388545310 C35 C 0.089486230 0.797018800 0.396730240 C36 C 0.122164640 0.529084630 0.392165440 C37 C 0.053695700 0.851405030 0.399439530 C38 C 0.010173920 0.496737720 0.398636870 C39 C 0.014695080 0.702563690 0.400356770 C40 C 0.045255310 0.442812620 0.396004670 N3 N 0.274487970 0.764961890 0.384842430 N4 N 0.128470190 0.943721590 0.395766860 O3 O 0.283185970 1.357903440 0.389985430 O4 O 0.119772210 0.350780070 0.390623760 H13 H 0.272257060 0.618593390 0.383782980 H14 H 0.206567420 1.214132850 0.393350360 H15 H 0.345977180 0.698483250 0.379838910 H16 H 0.423543860 1.326913390 0.381213620 H17 H 0.415629120 0.962450570 0.378190160 H18 H 0.359745120 1.422719510 0.385976940 H19 H 0.130701140 1.090090210 0.396826340 H20 H 0.196390760 0.494550670 0.387259000 H21 H 0.056981000 1.010200260 0.400770270 H22 H -0.020585670 0.381770150 0.399395460 H23 H -0.012670950 0.746232900 0.402418960 H24 H 0.043213060 0.285964000 0.394632240 #END data_-170.062_quin_opt_18_7434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 16.3351 _cell_length_b 12.7679 _cell_length_c 7.0671 _cell_angle_alpha 90.0 _cell_angle_beta 88.5552 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758175170 0.160478920 -0.014721050 C2 C 0.605419170 0.164833590 -0.031259210 C3 C 0.762287740 0.154625350 -0.215246720 C4 C 0.830157290 0.161163480 0.087082740 C5 C 0.613730930 0.158830290 -0.230704920 C6 C 0.678044300 0.165947250 0.088338920 C7 C 0.543237990 0.157885750 -0.341623490 C8 C 0.457423680 0.168861260 -0.056682030 C9 C 0.466376340 0.162861270 -0.254871050 C10 C 0.526518700 0.169775130 0.052655810 C11 C 0.910561190 0.150312190 -0.206501060 C12 C 1.063317220 0.145957440 -0.189962920 C13 C 0.906448640 0.156165680 -0.005975410 C14 C 0.838579130 0.149627660 -0.308304890 C15 C 1.055005460 0.151960750 0.009482800 C16 C 0.990692120 0.144843890 -0.309561070 C17 C 1.125498350 0.152905260 0.120401400 C18 C 1.211312680 0.141929670 -0.164540080 C19 C 1.202360020 0.147929660 0.033648940 C20 C 1.142217670 0.141015800 -0.273877920 N1 N 0.690560280 0.153943220 -0.315351920 N2 N 0.978176160 0.156847850 0.094129750 O1 O 0.673289850 0.171076820 0.262443270 O2 O 0.995446570 0.139714140 -0.483665410 H1 H 0.694995730 0.149919260 -0.457862100 H2 H 0.824259010 0.165701380 0.240294970 H3 H 0.549745900 0.153268820 -0.494848420 H4 H 0.396803430 0.172703930 0.009322720 H5 H 0.412477890 0.162108950 -0.341762970 H6 H 0.522459540 0.174299150 0.205907390 H7 H 0.973740630 0.160871850 0.236639980 H8 H 0.844477400 0.145089760 -0.461517120 H9 H 1.118990520 0.157522140 0.273626280 H10 H 1.271932960 0.138086930 -0.230544850 H11 H 1.256258550 0.148681950 0.120540810 H12 H 1.146276870 0.136491820 -0.427129530 C21 C -0.070950140 0.402199620 0.494268470 C22 C -0.224004070 0.405909760 0.516519850 C23 C -0.069610360 0.408905410 0.694590640 C24 C 0.002471490 0.397214550 0.389796600 C25 C -0.218446740 0.412540230 0.715604360 C26 C -0.149691050 0.400367290 0.394233000 C27 C -0.290506150 0.417756050 0.829133800 C28 C -0.372420740 0.409745650 0.547476810 C29 C -0.366204430 0.416332640 0.745280750 C30 C -0.301780810 0.404641890 0.435579540 C31 C 0.078847260 0.405429410 0.680299650 C32 C 0.231901220 0.401719340 0.658048290 C33 C 0.077507510 0.398723690 0.479977490 C34 C 0.005425680 0.410414440 0.784771550 C35 C 0.226343890 0.395088870 0.458963770 C36 C 0.157588230 0.407261700 0.780335150 C37 C 0.298403250 0.389873090 0.345434300 C38 C 0.380317870 0.397883550 0.627091300 C39 C 0.374101560 0.391296560 0.429287360 C40 C 0.309677940 0.402987320 0.738988580 N3 N -0.142752510 0.413865680 0.797354150 N4 N 0.150649710 0.393763380 0.377214010 O3 O -0.152038900 0.394559600 0.220349810 O4 O 0.159936080 0.413069570 0.954218340 H13 H -0.140292830 0.418416480 0.939666180 H14 H -0.001308770 0.392169410 0.236842650 H15 H -0.286114250 0.422848400 0.982076640 H16 H -0.432156490 0.408717360 0.483757980 H17 H -0.421330380 0.420361870 0.834168900 H18 H -0.303721950 0.399514420 0.282518130 H19 H 0.148189950 0.389212550 0.234901940 H20 H 0.009205950 0.415459580 0.937725500 H21 H 0.294011430 0.384780770 0.192491500 H22 H 0.440053650 0.398911910 0.690810140 H23 H 0.429227590 0.387267360 0.340399260 H24 H 0.311619130 0.408114750 0.892050020 #END data_-170.045_quin_opt_18_11088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.9109 _cell_length_b 7.0591 _cell_length_c 16.2752 _cell_angle_alpha 98.616 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127764030 0.295681050 0.720214750 C2 C 0.130150640 0.266527860 0.565135620 C3 C 0.120659370 0.093126290 0.712032020 C4 C 0.129985430 0.404536180 0.799071920 C5 C 0.122954930 0.065408300 0.561254790 C6 C 0.132925080 0.393440670 0.645735980 C7 C 0.120432020 -0.052549030 0.483338660 C8 C 0.132209720 0.228770580 0.414310720 C9 C 0.125033420 0.028974910 0.411153660 C10 C 0.134675000 0.345015560 0.490720030 C11 C 0.118207730 0.114027880 0.862110070 C12 C 0.115821060 0.143181060 1.017189220 C13 C 0.125312330 0.316582640 0.870292820 C14 C 0.115986370 0.005172730 0.783252950 C15 C 0.123016770 0.344300630 1.021070050 C16 C 0.113046720 0.016268230 0.936588890 C17 C 0.125539640 0.462257980 1.098986130 C18 C 0.113761870 0.180938360 1.168014090 C19 C 0.120938180 0.380734030 1.171171150 C20 C 0.111296600 0.064693380 1.091604790 N1 N 0.118454950 -0.013988630 0.633536450 N2 N 0.127516780 0.423697530 0.948788440 O1 O 0.139126380 0.569210290 0.651646590 O2 O 0.106845240 -0.159501380 0.930678270 H1 H 0.113558220 -0.157822080 0.629245220 H2 H 0.135445900 0.559075160 0.802544530 H3 H 0.114900530 -0.207049930 0.480480620 H4 H 0.135741770 0.290623460 0.357230440 H5 H 0.123060430 -0.063324030 0.351451070 H6 H 0.140143770 0.499742910 0.496049540 H7 H 0.132413550 0.567531020 0.953079600 H8 H 0.110525900 -0.149366250 0.779780340 H9 H 0.131071100 0.616758840 1.101844240 H10 H 0.110229750 0.119085470 1.225094410 H11 H 0.122911130 0.473032930 1.230873820 H12 H 0.105827860 -0.090033990 1.086275330 C21 C 0.371140940 1.022106830 0.980540250 C22 C 0.367341050 1.050948830 1.135592030 C23 C 0.369389970 0.819910030 0.976416880 C24 C 0.373745950 1.102743360 0.907452760 C25 C 0.365747540 0.848579890 1.127205920 C26 C 0.370183210 1.149220960 1.061847030 C27 C 0.363047430 0.758371380 1.198784490 C28 C 0.363496910 1.069480590 1.285814610 C29 C 0.361942430 0.868179040 1.276777580 C30 C 0.366178390 1.158516730 1.215655160 C31 C 0.372890320 0.784606210 0.825917590 C32 C 0.376690290 0.755764180 0.670865780 C33 C 0.374641370 0.986802980 0.830040940 C34 C 0.370285280 0.703969630 0.899005020 C35 C 0.378283800 0.958133120 0.679251890 C36 C 0.373848020 0.657492030 0.744610760 C37 C 0.380983940 1.048341680 0.607673380 C38 C 0.380534530 0.737232440 0.520643230 C39 C 0.382089010 0.938533980 0.529680260 C40 C 0.377853050 0.648196290 0.590802680 N3 N 0.366844200 0.740895410 1.049245240 N4 N 0.377187100 1.065817550 0.757212520 O3 O 0.371665470 1.325129450 1.066628680 O4 O 0.372365930 0.481583530 0.739829110 H13 H 0.365454540 0.596770910 1.044780500 H14 H 0.375039320 1.258049140 0.913400510 H15 H 0.361827110 0.602864160 1.192217620 H16 H 0.362615480 1.153661870 1.347327760 H17 H 0.359829760 0.797120940 1.331506800 H18 H 0.367473500 1.313320560 1.219736440 H19 H 0.378576730 1.209942130 0.761677340 H20 H 0.368991920 0.548663860 0.893057280 H21 H 0.382204300 1.203848820 0.614240170 H22 H 0.381416030 0.653051130 0.459130050 H23 H 0.384201720 1.009592010 0.474950960 H24 H 0.376557910 0.493392420 0.586721340 #END data_-170.042_quin_opt_18_7914 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.7677 _cell_length_b 16.3353 _cell_length_c 7.0673 _cell_angle_alpha 91.461 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.023625800 0.428934090 1.003929860 C2 C -0.027372180 0.275881060 0.981591240 C3 C -0.030184190 0.430270020 0.803599890 C4 C -0.018798240 0.502358470 1.108459170 C5 C -0.033759280 0.281433290 0.782490930 C6 C -0.021883400 0.350195630 1.103924060 C7 C -0.038904630 0.209372180 0.668914720 C8 C -0.031389820 0.127467100 0.950566050 C9 C -0.037709630 0.133678000 0.752744060 C10 C -0.026296580 0.198107930 1.062502760 C11 C -0.026911400 0.578729830 0.818001810 C12 C -0.023164950 0.731782890 0.840340400 C13 C -0.020352930 0.577393920 1.018331750 C14 C -0.031738990 0.505305500 0.713472480 C15 C -0.016777840 0.726230660 1.039440710 C16 C -0.028653830 0.657468340 0.718007580 C17 C -0.011632460 0.798291720 1.153016950 C18 C -0.019147200 0.880196820 0.871365590 C19 C -0.012827390 0.873985920 1.069187580 C20 C -0.024240450 0.809555990 0.759428880 N1 N -0.034912370 0.357124170 0.700770880 N2 N -0.015624800 0.650539830 1.121160730 O1 O -0.016223740 0.347851390 1.277815510 O2 O -0.034313310 0.659812590 0.544116100 H1 H -0.039724350 0.359585920 0.558494200 H2 H -0.013823490 0.498580600 1.261412820 H3 H -0.043808000 0.213760130 0.515959590 H4 H -0.030514940 0.067734210 1.014263340 H5 H -0.041741970 0.078551480 0.663826430 H6 H -0.021324870 0.196170290 1.215574300 H7 H -0.010812850 0.648078010 1.263437470 H8 H -0.036713740 0.509083380 0.560518820 H9 H -0.006729060 0.793903850 1.305972020 H10 H -0.020022010 0.939929730 0.807668270 H11 H -0.008795020 0.929112520 1.158105160 H12 H -0.029212190 0.811493680 0.606357320 C21 C 0.728311050 1.089333180 0.295489260 C22 C 0.732640620 0.936577860 0.311945010 C23 C 0.722360540 1.093448720 0.496000520 C24 C 0.729053120 1.161313590 0.193732160 C25 C 0.726541350 0.944892550 0.511378560 C26 C 0.733820490 1.009201010 0.192395300 C27 C 0.725535040 0.874401460 0.622250540 C28 C 0.736639390 0.788583150 0.337287340 C29 C 0.730544120 0.797538740 0.535464610 C30 C 0.737614100 0.857676350 0.227995170 C31 C 0.718068190 1.241721630 0.487334430 C32 C 0.713738560 1.394476980 0.470878700 C33 C 0.724018640 1.237606110 0.286823190 C34 C 0.717326160 1.169741270 0.589091560 C35 C 0.719837830 1.386162280 0.271445150 C36 C 0.712558790 1.321853860 0.590428430 C37 C 0.720844100 1.456653320 0.160573140 C38 C 0.709739680 1.542471660 0.445536350 C39 C 0.715834950 1.533516070 0.247359080 C40 C 0.708764970 1.473378460 0.554828520 N3 N 0.721621750 1.021722950 0.596059230 N4 N 0.724757460 1.309331940 0.186764510 O3 O 0.739034110 1.004443990 0.018302850 O4 O 0.707344990 1.326610880 0.764520870 H13 H 0.717529050 1.026160500 0.738560260 H14 H 0.733664780 1.155413060 0.040529450 H15 H 0.720844410 0.880911620 0.775466180 H16 H 0.740507350 0.727962080 0.271255960 H17 H 0.729743560 0.743641720 0.622320780 H18 H 0.742212110 0.853614940 0.074754150 H19 H 0.728850190 1.304894310 0.044263430 H20 H 0.712714500 1.175641800 0.742294280 H21 H 0.725534690 1.450143240 0.007357540 H22 H 0.705871650 1.603092750 0.511567750 H23 H 0.716635470 1.587413170 0.160502950 H24 H 0.704166990 1.477439930 0.708069570 #END data_-169.987_quin_opt_18_5504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 3.8179 _cell_length_b 29.055 _cell_length_c 13.9021 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.135602630 0.288162790 0.799444040 C2 C -0.408986900 0.366335460 0.792360180 C3 C -0.130059260 0.287635040 0.697390670 C4 C -0.005768240 0.250598690 0.850613080 C5 C -0.396066230 0.363644640 0.690816990 C6 C -0.278016870 0.328291940 0.852573210 C7 C -0.523177700 0.400528560 0.635000490 C8 C -0.673705520 0.442160570 0.780719130 C9 C -0.659663980 0.439130070 0.679809010 C10 C -0.549197920 0.405997520 0.835741930 C11 C 0.135603230 0.211837240 0.700556000 C12 C 0.408987340 0.133664540 0.707639850 C13 C 0.130059690 0.212364960 0.802609360 C14 C 0.005769050 0.249401320 0.649386940 C15 C 0.396066660 0.136355360 0.809183050 C16 C 0.278017670 0.171708060 0.647426810 C17 C 0.523177930 0.099471470 0.864999560 C18 C 0.673705590 0.057839430 0.719280900 C19 C 0.659664050 0.060869920 0.820191030 C20 C 0.549197990 0.094002480 0.664258100 N1 N -0.259536710 0.325048380 0.647081430 N2 N 0.259537350 0.174951600 0.852918580 O1 O -0.284917600 0.329356840 0.941190860 O2 O 0.284917880 0.170643130 0.558809160 H1 H -0.252340180 0.323935950 0.574551020 H2 H -0.014998240 0.252405810 0.928610040 H3 H -0.513035440 0.398398610 0.556988420 H4 H -0.781410710 0.472621850 0.814829310 H5 H -0.756783440 0.467353290 0.636073340 H6 H -0.555008680 0.406873040 0.913745320 H7 H 0.252340780 0.176064080 0.925449020 H8 H 0.014999050 0.247594200 0.571389990 H9 H 0.513035710 0.101601360 0.943011600 H10 H 0.781410620 0.027378110 0.685170720 H11 H 0.756783560 0.032646650 0.863926660 H12 H 0.555008960 0.093126930 0.586254700 #END data_-169.987_quin_opt_33_5212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 23.3626 _cell_length_b 16.0147 _cell_length_c 3.9619 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863795950 0.600498060 0.911477790 C2 C 0.933857810 0.498837210 0.668308140 C3 C 0.818809850 0.548553270 0.793911600 C4 C 0.850944490 0.673961610 1.084272460 C5 C 0.887078110 0.449875630 0.557678060 C6 C 0.924510510 0.577573920 0.852908050 C7 C 0.897258960 0.374861050 0.381658320 C8 C 0.999723160 0.397757210 0.427128130 C9 C 0.952903670 0.349549950 0.318216920 C10 C 0.989875830 0.471464000 0.599956170 C11 C 0.749241300 0.645195600 1.025776870 C12 C 0.679179410 0.746856480 1.268946350 C13 C 0.794227380 0.697140430 1.143342890 C14 C 0.762092720 0.571732050 0.852982360 C15 C 0.725959120 0.795818070 1.379576440 C16 C 0.688526700 0.668119750 1.084346770 C17 C 0.715778300 0.870832640 1.555596000 C18 C 0.613314080 0.847936510 1.510126040 C19 C 0.660133570 0.896143770 1.619037250 C20 C 0.623161410 0.774229720 1.337297990 N1 N 0.831901480 0.475728500 0.622447380 N2 N 0.781135710 0.769965200 1.314807280 O1 O 0.964140000 0.621917710 0.953206220 O2 O 0.648897200 0.623776020 0.984048110 H1 H 0.799208420 0.439703540 0.541719200 H2 H 0.886643520 0.711905520 1.169835380 H3 H 0.861261270 0.337324340 0.296850160 H4 H 1.043091110 0.377141910 0.375564860 H5 H 0.960241970 0.291615860 0.182428740 H6 H 1.024698660 0.510571780 0.688469370 H7 H 0.813828830 0.805990120 1.395535450 H8 H 0.726393690 0.533788150 0.767419440 H9 H 0.751775940 0.908369400 1.640404170 H10 H 0.569946110 0.868551850 1.561689140 H11 H 0.652795220 0.954077920 1.754825420 H12 H 0.588338550 0.735121950 1.248784950 C21 C -5.480985240 0.399501940 2.411477800 C22 C -5.551047110 0.501162780 2.168308150 C23 C -5.435999140 0.451446730 2.293911600 C24 C -5.468133780 0.326038390 2.584272470 C25 C -5.504267400 0.550124370 2.057678050 C26 C -5.541699810 0.422426080 2.352908070 C27 C -5.514448260 0.625138950 1.881658310 C28 C -5.616912450 0.602242780 1.927128140 C29 C -5.570092970 0.650450040 1.818216910 C30 C -5.607065130 0.528536000 2.099956190 C31 C -5.366430590 0.354804400 2.525776860 C32 C -5.296368710 0.253143520 2.768946340 C33 C -5.411416670 0.302859570 2.643342900 C34 C -5.379282020 0.428267940 2.352982350 C35 C -5.343148410 0.204181930 2.879576450 C36 C -5.305715990 0.331880250 2.584346750 C37 C -5.332967590 0.129167360 3.055596020 C38 C -5.230503370 0.152063490 3.010126030 C39 C -5.277322860 0.103856230 3.119037260 C40 C -5.240350700 0.225770280 2.837297980 N3 N -5.449090780 0.524271490 2.122447360 N4 N -5.398325000 0.230034800 2.814807300 O3 O -5.581329300 0.378082290 2.453206250 O4 O -5.266086500 0.376223970 2.484048080 H13 H -5.416397710 0.560296460 2.041719180 H14 H -5.503832810 0.288094480 2.669835410 H15 H -5.478450560 0.662675660 1.796850130 H16 H -5.660280400 0.622858080 1.875564880 H17 H -5.577431270 0.708384140 1.682428730 H18 H -5.641887960 0.489428220 2.188469400 H19 H -5.431018120 0.194009890 2.895535480 H20 H -5.343582990 0.466211850 2.267419410 H21 H -5.368965230 0.091630610 3.140404200 H22 H -5.187135400 0.131448150 3.061689130 H23 H -5.269984510 0.045922090 3.254825440 H24 H -5.205527840 0.264878040 2.748784930 #END data_-169.985_quin_opt_33_972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 18.7284 _cell_length_b 21.708 _cell_length_c 3.7517 _cell_angle_alpha 90.0 _cell_angle_beta 90.0039 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757189420 0.916815440 0.740577790 C2 C 0.667479000 0.995020030 0.938769600 C3 C 0.812030250 0.959489440 0.825100840 C4 C 0.774938830 0.859004590 0.605318170 C5 C 0.724623180 1.035415700 1.017414400 C6 C 0.680982810 0.932943840 0.794566750 C7 C 0.710167700 1.094520330 1.155037870 C8 C 0.583015810 1.072864550 1.135229990 C9 C 0.640226760 1.112670330 1.212473680 C10 C 0.597023430 1.014800790 0.999965920 C11 C 0.901013340 0.885180300 0.636376390 C12 C 0.990723780 0.806975720 0.438184320 C13 C 0.846172540 0.842506300 0.551853090 C14 C 0.883263970 0.942991120 0.771636070 C15 C 0.933579600 0.766580050 0.359539530 C16 C 0.977219990 0.869051870 0.582387490 C17 C 0.948035040 0.707475450 0.221916000 C18 C 1.075186950 0.729131230 0.241723630 C19 C 1.017976000 0.689325450 0.164479940 C20 C 1.061179330 0.787194980 0.376987700 N1 N 0.793994790 1.016806160 0.959163460 N2 N 0.864208030 0.785189560 0.417790540 O1 O 0.632639130 0.896467820 0.722690060 O2 O 1.025563670 0.905527930 0.654263630 H1 H 0.833898850 1.046354420 1.017920940 H2 H 0.731341310 0.827748770 0.544112520 H3 H 0.754144260 1.125494980 1.215301060 H4 H 0.528484290 1.087720540 1.181570230 H5 H 0.629717660 1.158319140 1.318723920 H6 H 0.554547310 0.982629280 0.936581030 H7 H 0.824303910 0.755641320 0.359033230 H8 H 0.926861490 0.974246940 0.832841720 H9 H 0.904058540 0.676500770 0.161652630 H10 H 1.129718490 0.714275240 0.195383150 H11 H 1.028485160 0.643676620 0.058229530 H12 H 1.103655490 0.819366470 0.440372650 C21 C 2.182985880 0.083180100 0.240536450 C22 C 2.272698560 0.004972230 0.438720510 C23 C 2.128145470 0.040508810 0.325074540 C24 C 2.165235190 0.140991270 0.105273550 C25 C 2.215554720 -0.035420650 0.517380500 C26 C 2.259193410 0.067048520 0.294513090 C27 C 2.230011480 -0.094525450 0.655008020 C28 C 2.357163970 -0.072875360 0.635174060 C29 C 2.299953350 -0.112678350 0.712432910 C30 C 2.343155090 -0.014811440 0.499905990 C31 C 2.039160220 0.114821240 0.136358160 C32 C 1.949447510 0.193029110 -0.061826150 C33 C 2.094000610 0.157492530 0.051819820 C34 C 2.056910860 0.057010100 0.271621120 C35 C 2.006591350 0.233421990 -0.140486140 C36 C 1.962952640 0.130952860 0.082381570 C37 C 1.992134630 0.292526770 -0.278113710 C38 C 1.864982130 0.270876670 -0.258280010 C39 C 1.922192750 0.310679650 -0.335538850 C40 C 1.878991010 0.212812750 -0.123011940 N3 N 2.146182190 -0.016808240 0.459140330 N4 N 2.075963840 0.214809610 -0.082245900 O3 O 2.307536760 0.103522160 0.222623280 O4 O 1.914609300 0.094479180 0.154270840 H13 H 2.106278420 -0.046354540 0.517908580 H14 H 2.208832440 0.172244970 0.044056250 H15 H 2.186035180 -0.125497960 0.715282890 H16 H 2.411696220 -0.087733610 0.681505870 H17 H 2.310463430 -0.158327260 0.818686380 H18 H 2.385630910 0.017357970 0.436509560 H19 H 2.115867670 0.244355890 -0.141013980 H20 H 2.013313610 0.025756410 0.332838420 H21 H 2.036110870 0.323499300 -0.338388780 H22 H 1.810449860 0.285734910 -0.304612050 H23 H 1.911682600 0.356328590 -0.441792510 H24 H 1.836515140 0.180643360 -0.059615440 #END data_-169.985_quin_opt_18_11735__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 27.201 _cell_length_b 4.2779 _cell_length_c 13.3963 _cell_angle_alpha 90.0 _cell_angle_beta 76.935 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288515920 0.707778550 0.766208870 C2 C 0.366039740 0.396869890 0.691876540 C3 C 0.286753450 0.800581500 0.665383340 C4 C 0.251819030 0.814659360 0.849334520 C5 C 0.362157780 0.498074160 0.593416090 C6 C 0.329003290 0.497756190 0.784386110 C7 C 0.398101460 0.398005630 0.506267280 C8 C 0.441142520 0.099410890 0.615048320 C9 C 0.436936610 0.201450960 0.517507680 C10 C 0.405918430 0.197307540 0.700786660 C11 C 0.211484130 1.105136980 0.733791160 C12 C 0.133960300 1.416045870 0.808123490 C13 C 0.213246600 1.012334270 0.834616690 C14 C 0.248180980 0.998256210 0.650665510 C15 C 0.137842270 1.314841610 0.906583940 C16 C 0.170996710 1.315159370 0.715613920 C17 C 0.101898630 1.414910100 0.993732750 C18 C 0.058857570 1.713505070 0.884951720 C19 C 0.063063480 1.611465000 0.982492360 C20 C 0.094081670 1.615608420 0.799213380 N1 N 0.323328410 0.693610080 0.583238000 N2 N 0.176671610 1.119305720 0.916762040 O1 O 0.331131490 0.414693640 0.871416030 O2 O 0.168868560 1.398222360 0.628584010 H1 H 0.321260000 0.762260720 0.512228490 H2 H 0.254569560 0.738071160 0.925182920 H3 H 0.395057300 0.476013260 0.430677460 H4 H 0.471778740 -0.054564590 0.622677720 H5 H 0.464414560 0.125742920 0.449806730 H6 H 0.407724510 0.124424040 0.777446650 H7 H 0.178740040 1.050654810 0.987771540 H8 H 0.245430450 1.074844410 0.574817110 H9 H 0.104942750 1.336902740 1.069322580 H10 H 0.028221350 1.867480780 0.877322330 H11 H 0.035585500 1.687173310 1.050193310 H12 H 0.092275550 1.688491950 0.722553390 C21 C 0.788148170 0.105174830 0.197031180 C22 C 0.864237210 0.431646970 0.198877650 C23 C 0.785754180 0.026870600 0.300951640 C24 C 0.752440350 -0.016018940 0.147538320 C25 C 0.859765720 0.344467930 0.302412470 C26 C 0.828255540 0.315067450 0.140193420 C27 C 0.894702920 0.459385490 0.356697390 C28 C 0.937917840 0.744880980 0.205547920 C29 C 0.933132500 0.656712890 0.308457820 C30 C 0.903682610 0.632384290 0.152012300 C31 C 0.711851990 -0.292251190 0.302968720 C32 C 0.635762950 -0.618723560 0.301122240 C33 C 0.714245990 -0.213947190 0.199048250 C34 C 0.747559770 -0.171057460 0.352461600 C35 C 0.640234450 -0.531544520 0.197587420 C36 C 0.671744580 -0.502143840 0.359806500 C37 C 0.605297280 -0.646462040 0.143302470 C38 C 0.562082370 -0.931957760 0.294451930 C39 C 0.566867710 -0.843789680 0.191542030 C40 C 0.596317600 -0.819461070 0.347987550 N3 N 0.821348390 0.148005590 0.349567890 N4 N 0.678651740 -0.335082220 0.150432020 O3 O 0.830921260 0.385652580 0.049915900 O4 O 0.669078910 -0.572729400 0.450083980 H13 H 0.818843070 0.089514080 0.423532550 H14 H 0.755648710 0.049750470 0.068011390 H15 H 0.891206970 0.392141330 0.436243550 H16 H 0.968226240 0.899645460 0.168748760 H17 H 0.959833670 0.743928660 0.351048990 H18 H 0.905962840 0.694272790 0.072556030 H19 H 0.681157090 -0.276590440 0.076467340 H20 H 0.744351410 -0.236826870 0.431988530 H21 H 0.608793200 -0.579218150 0.063756330 H22 H 0.531773970 -1.086722470 0.331251080 H23 H 0.540166510 -0.931005720 0.148950880 H24 H 0.594037330 -0.881349610 0.427443850 #END data_-169.980_quin_opt_9_5516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 34.0703 _cell_length_b 3.9009 _cell_length_c 13.2354 _cell_angle_alpha 90.0 _cell_angle_beta 57.9862 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361633580 1.290539290 0.083566850 C2 C 0.441900640 1.509460930 -0.055394830 C3 C 0.364314540 1.416807030 0.180284120 C4 C 0.321536590 1.125706160 0.105549290 C5 C 0.442367540 1.629163900 0.044859340 C6 C 0.401047900 1.331884680 -0.041019920 C7 C 0.481898110 1.798096540 0.028516860 C8 C 0.519880670 1.727959670 -0.185687120 C9 C 0.519984110 1.845928500 -0.085397590 C10 C 0.481123740 1.561886300 -0.169951170 C11 C 0.286559780 1.209460940 0.318532720 C12 C 0.206292720 0.990539080 0.457494440 C13 C 0.283878820 1.083192980 0.221815480 C14 C 0.326656740 1.374294120 0.296550330 C15 C 0.205825820 0.870836110 0.357240260 C16 C 0.247145430 1.168115600 0.443119540 C17 C 0.166295280 0.701903410 0.373582680 C18 C 0.128312720 0.772040060 0.587786700 C19 C 0.128209280 0.654071230 0.487497170 C20 C 0.167069650 0.938113430 0.572050760 N1 N 0.404243410 1.580068740 0.157765200 N2 N 0.243949910 0.919931320 0.244334470 O1 O 0.399337560 1.223894170 -0.126131120 O2 O 0.248855790 1.276105620 0.528230760 H1 H 0.405329010 1.668265180 0.227928510 H2 H 0.320932580 1.032923320 0.029009770 H3 H 0.482192980 1.889889330 0.105655090 H4 H 0.549979010 1.767237940 -0.274411170 H5 H 0.550254560 1.976547070 -0.096932510 H6 H 0.479550440 1.466694800 -0.244749340 H7 H 0.242864350 0.831735050 0.174171050 H8 H 0.327260740 1.467076960 0.373089850 H9 H 0.166000380 0.610110450 0.296444550 H10 H 0.098214370 0.732761570 0.676510790 H11 H 0.097938800 0.523452490 0.499032190 H12 H 0.168642910 1.033304990 0.646848990 #END data_-169.970_quin_opt_20_16223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 16.3175 _cell_length_b 19.7078 _cell_length_c 12.9345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 44.8947 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126439280 0.801808680 0.079952370 C2 C 0.266004590 0.817211620 0.079753120 C3 C 0.222357070 0.700745700 0.088962980 C4 C 0.014041380 0.841638630 0.075885820 C5 C 0.357780360 0.716032390 0.088694370 C6 C 0.144234040 0.865846120 0.074835990 C7 C 0.473413640 0.671412690 0.093224700 C8 C 0.405875040 0.827436540 0.080056590 C9 C 0.496477590 0.726785760 0.088933440 C10 C 0.292230820 0.871477620 0.075559420 C11 C 0.090499360 0.682150560 0.089603380 C12 C -0.049065950 0.666747610 0.089802560 C13 C -0.005418430 0.783213520 0.080592700 C14 C 0.202897230 0.642320600 0.093669970 C15 C -0.140841720 0.767926840 0.080861310 C16 C 0.072704570 0.618113110 0.094719800 C17 C -0.256474970 0.812546560 0.076330950 C18 C -0.188936380 0.656522680 0.089498980 C19 C -0.279538930 0.757173470 0.080622140 C20 C -0.075292160 0.612481600 0.093996160 N1 N 0.333697260 0.661722180 0.092917820 N2 N -0.116758660 0.822237020 0.076637900 O1 O 0.061971410 0.953777790 0.067014990 O2 O 0.154967220 0.530181410 0.102540620 H1 H 0.400545490 0.589686930 0.099510600 H2 H -0.056872700 0.919280720 0.068963130 H3 H 0.543815590 0.593662260 0.100093630 H4 H 0.425265050 0.869897230 0.076768130 H5 H 0.585920920 0.691629670 0.092519400 H6 H 0.219711430 0.948859670 0.068688440 H7 H -0.183606840 0.894272310 0.070045150 H8 H 0.273811310 0.564678500 0.100592660 H9 H -0.326876960 0.890296940 0.069461990 H10 H -0.208326400 0.614061980 0.092787380 H11 H -0.368982300 0.792329510 0.077036150 H12 H -0.002772810 0.535099540 0.100867180 C21 C -0.013694070 1.051884560 0.834560770 C22 C 0.122308880 1.071068290 0.837369160 C23 C -0.107935970 1.153535120 0.835748220 C24 C -0.035406550 0.995050930 0.832594100 C25 C 0.024607180 1.171875300 0.838522670 C26 C 0.108009030 1.005145310 0.835336920 C27 C 0.040815930 1.233235860 0.840473710 C28 C 0.249841480 1.094430140 0.840073210 C29 C 0.152103530 1.194553510 0.841219600 C30 C 0.234231240 1.033972840 0.838186150 C31 C -0.243233800 1.138624740 0.832947640 C32 C -0.379236780 1.119441010 0.830139320 C33 C -0.148991930 1.036974180 0.831760260 C34 C -0.221521370 1.195458380 0.834914280 C35 C -0.281535080 1.018634000 0.828985810 C36 C -0.364936960 1.185364000 0.832171450 C37 C -0.297743770 0.957273440 0.827034810 C38 C -0.506769360 1.096079160 0.827435380 C39 C -0.409031400 0.995955790 0.826288990 C40 C -0.491159110 1.156536460 0.829322430 N3 N -0.085699430 1.209488620 0.837737170 N4 N -0.171228540 0.981020690 0.829771280 O3 O 0.190945890 0.916971420 0.834317160 O4 O -0.447873830 1.273537900 0.833191390 H13 H -0.154084700 1.281616720 0.838373080 H14 H 0.039186170 0.917579710 0.831756930 H15 H -0.034358750 1.310672630 0.841358700 H16 H 0.336523400 1.065150450 0.840689020 H17 H 0.163559060 1.242527940 0.842695510 H18 H 0.307117230 0.956350350 0.837273690 H19 H -0.102843170 0.908892570 0.829135330 H20 H -0.296114100 1.272929600 0.835751440 H21 H -0.222569190 0.879836680 0.826149840 H22 H -0.593451310 1.125358860 0.826819630 H23 H -0.420487040 0.947981380 0.824813100 H24 H -0.564045160 1.234158960 0.830234860 #END data_-169.940_quin_opt_60_4550__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,-y,1/2+z 4 1/2+x,1/2+y,1/2-z _cell_length_a 12.9702 _cell_length_b 7.0603 _cell_length_c 32.3797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594754950 0.194460260 0.007693420 C2 C 0.595580990 0.173206070 0.084811510 C3 C 0.596654140 -0.006357670 0.006082860 C4 C 0.593414530 0.298685780 -0.028863620 C5 C 0.597498580 -0.026403940 0.081079030 C6 C 0.594125170 0.295279120 0.047888130 C7 C 0.598873170 -0.139714670 0.116906280 C8 C 0.596395430 0.143199340 0.159548940 C9 C 0.598310310 -0.055132470 0.155490010 C10 C 0.595071300 0.254881360 0.124430400 C11 C 0.595801930 0.006957990 -0.068753930 C12 C 0.594975950 0.028212170 -0.145872040 C13 C 0.593902810 0.207775900 -0.067143390 C14 C 0.597142310 -0.097267560 -0.032196930 C15 C 0.593058360 0.227822180 -0.142139560 C16 C 0.596431670 -0.093860890 -0.108948680 C17 C 0.591683800 0.341132930 -0.177966790 C18 C 0.594161620 0.058218910 -0.220609460 C19 C 0.592246740 0.256550720 -0.216550530 C20 C 0.595485740 -0.053463110 -0.185490920 N1 N 0.598014570 -0.108875590 0.042507030 N2 N 0.592542330 0.310293800 -0.103567590 O1 O 0.592471680 0.469601550 0.049883910 O2 O 0.598085330 -0.268183340 -0.110944450 H1 H 0.599176870 -0.251535720 0.040601200 H2 H 0.591996770 0.452035510 -0.026242620 H3 H 0.600346810 -0.293062130 0.113977030 H4 H 0.595986920 0.207486630 0.189985120 H5 H 0.599352370 -0.143855940 0.182888460 H6 H 0.593602720 0.408329560 0.126123780 H7 H 0.591380010 0.452953970 -0.101661720 H8 H 0.598560070 -0.250617290 -0.034817920 H9 H 0.590210200 0.494480350 -0.175037580 H10 H 0.594570190 -0.006068400 -0.251045650 H11 H 0.591204710 0.345274150 -0.243949020 H12 H 0.596954290 -0.206911350 -0.187184320 C21 C 0.349988040 0.318773230 0.495733720 C22 C 0.348247840 0.294409650 0.418661800 C23 C 0.341910410 0.118550660 0.497747490 C24 C 0.354660930 0.424219150 0.532079780 C25 C 0.340196220 0.095483810 0.422794990 C26 C 0.353587050 0.417677070 0.455338370 C27 C 0.335211780 -0.018998250 0.387196910 C28 C 0.346257620 0.261406440 0.343988000 C29 C 0.338249190 0.063770090 0.348445050 C30 C 0.351139110 0.374238030 0.378880680 C31 C 0.343424440 0.134890490 0.572554110 C32 C 0.345164580 0.159254070 0.649626040 C33 C 0.351502010 0.335113050 0.570540360 C34 C 0.338751590 0.029444540 0.536208080 C35 C 0.353216200 0.358179910 0.645492850 C36 C 0.339825480 0.035986620 0.612949490 C37 C 0.358200600 0.472661990 0.681090910 C38 C 0.347154690 0.192257290 0.724299830 C39 C 0.355163120 0.389893650 0.719842780 C40 C 0.342273210 0.079425710 0.689407150 N3 N 0.337270590 0.014817170 0.461530870 N4 N 0.356141860 0.438846510 0.606757000 O3 O 0.360601780 0.591457150 0.452992610 O4 O 0.332810570 -0.137793450 0.615295250 H13 H 0.331721430 -0.127407540 0.463723040 H14 H 0.360792060 0.577059350 0.529150950 H15 H 0.329025970 -0.171817470 0.390433990 H16 H 0.348543200 0.324270590 0.313424090 H17 H 0.334382740 -0.025846690 0.321226010 H18 H 0.357327140 0.527210120 0.376879220 H19 H 0.361691050 0.581071260 0.604564790 H20 H 0.332620460 -0.123395660 0.539136900 H21 H 0.364386380 0.625481170 0.677853860 H22 H 0.344869050 0.129393140 0.754863760 H23 H 0.359029540 0.479510380 0.747061860 H24 H 0.336085200 -0.073546420 0.691408640 #END data_-169.936_quin_opt_14_2199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2565 _cell_length_b 34.4332 _cell_length_c 6.4528 _cell_angle_alpha 90.0 _cell_angle_beta 158.6333 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658479990 0.143689870 1.791401900 C2 C 0.531595600 0.181473220 1.761286150 C3 C 0.457144590 0.140169680 1.190687730 C4 C 0.814064360 0.127073380 2.086962970 C5 C 0.334372290 0.176906840 1.163283110 C6 C 0.705756350 0.164899700 2.110039920 C7 C 0.170587200 0.193054590 0.840240240 C8 C 0.399109440 0.217986680 1.703954980 C9 C 0.203624790 0.213272620 1.109634990 C10 C 0.560269030 0.202157380 2.022451160 C11 C 0.572894140 0.103443230 1.198019050 C12 C 0.699778520 0.065659850 1.228134770 C13 C 0.774229520 0.106963390 1.798733160 C14 C 0.417309780 0.120059710 0.902457850 C15 C 0.897001820 0.070226230 1.826137800 C16 C 0.525617790 0.082233390 0.879380910 C17 C 1.060786890 0.054078480 2.149180780 C18 C 0.832264650 0.029146360 1.285466010 C19 C 1.027749290 0.033860420 1.879786010 C20 C 0.671105060 0.044975660 0.966969830 N1 N 0.303463910 0.156731820 0.900187630 N2 N 0.927910220 0.090401250 2.089233160 O1 O 0.879713730 0.168253620 2.631751630 O2 O 0.351660370 0.078879420 0.357669250 H1 H 0.161517780 0.153912770 0.473033790 H2 H 0.965904130 0.130441470 2.546295380 H3 H 0.019157520 0.189515700 0.380806840 H4 H 0.422700810 0.233898400 1.909195590 H5 H 0.076280230 0.225602540 0.856392910 H6 H 0.713485360 0.205082390 2.481657530 H7 H 1.069856350 0.093220320 2.516387140 H8 H 0.265470010 0.116691620 0.443125440 H9 H 1.212216580 0.057617340 2.608614030 H10 H 0.808673260 0.013234610 1.080225370 H11 H 1.155093860 0.021530470 2.133027940 H12 H 0.517888740 0.042050650 0.507763350 #END data_-169.924_quin_opt_62_1348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 29.5518 _cell_length_b 14.9254 _cell_length_c 7.0703 _cell_angle_alpha 71.3535 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480503940 0.102961900 0.666325270 C2 C 0.558852710 0.169790030 0.612358340 C3 C 0.479226950 0.109057450 0.461953970 C4 C 0.443203990 0.067733860 0.788065100 C5 C 0.555411130 0.174063590 0.410085400 C6 C 0.521139500 0.133632840 0.752446840 C7 C 0.591993820 0.208965420 0.279396910 C8 C 0.634812000 0.234841000 0.550487310 C9 C 0.631034660 0.238797730 0.349650200 C10 C 0.598947120 0.200631510 0.679202140 C11 C 0.403228570 0.044376140 0.506918950 C12 C 0.324879770 -0.022451940 0.560885840 C13 C 0.404505530 0.038280630 0.711290210 C14 C 0.440528490 0.079604130 0.385179120 C15 C 0.328321350 -0.026725510 0.763158780 C16 C 0.362592980 0.013705140 0.420797380 C17 C 0.291738680 -0.061627280 0.893847270 C18 C 0.248920480 -0.087502810 0.622756820 C19 C 0.252697810 -0.091459550 0.823593930 C20 C 0.284785360 -0.053293330 0.494041990 N1 N 0.516382820 0.144139920 0.341995180 N2 N 0.367349640 0.003198110 0.831248990 O1 O 0.522856550 0.128845100 0.929608450 O2 O 0.360875910 0.018493030 0.243635680 H1 H 0.514731710 0.147664310 0.197216900 H2 H 0.445588310 0.064288440 0.943535960 H3 H 0.589286930 0.212196410 0.124029090 H4 H 0.665611100 0.258474830 0.603414250 H5 H 0.659019230 0.265541000 0.247607690 H6 H 0.600396220 0.196352090 0.835182160 H7 H 0.369000800 -0.000326270 0.976027320 H8 H 0.438144180 0.083049540 0.229708260 H9 H 0.294445520 -0.064858280 1.049215040 H10 H 0.218121350 -0.111136600 0.569829840 H11 H 0.224713200 -0.118202830 0.925636400 H12 H 0.283336230 -0.049013960 0.338061980 C21 C 0.523027460 0.648212020 0.143661700 C22 C 0.444699390 0.581300540 0.198342710 C23 C 0.523470980 0.646893130 0.345224910 C24 C 0.560724580 0.681157070 0.022942090 C25 C 0.447293950 0.581871020 0.397749720 C26 C 0.482864120 0.614851680 0.059460110 C27 C 0.410290810 0.549394500 0.527328560 C28 C 0.368746280 0.516263520 0.260850530 C29 C 0.371677420 0.517143530 0.458823140 C30 C 0.405016200 0.548130540 0.133202940 C31 C 0.599458760 0.711624750 0.299585150 C32 C 0.677786830 0.778536300 0.244904120 C33 C 0.599015240 0.712943710 0.098021920 C34 C 0.561761670 0.678679690 0.420304800 C35 C 0.675192270 0.777965820 0.045497110 C36 C 0.639622130 0.744985090 0.383786780 C37 C 0.712195380 0.810442350 -0.084081760 C38 C 0.753739920 0.843573400 0.182396240 C39 C 0.750808770 0.842693390 -0.015576360 C40 C 0.717469990 0.811706370 0.310043840 N3 N 0.485912450 0.614117570 0.464148260 N4 N 0.636573810 0.745719260 -0.020901390 O3 O 0.481874630 0.615471950 -0.115246420 O4 O 0.640611600 0.744364960 0.558493230 H13 H 0.487030180 0.613685560 0.607101570 H14 H 0.558971650 0.680980380 -0.130387380 H15 H 0.412346570 0.549887010 0.680492890 H16 H 0.338270220 0.490800430 0.209256320 H17 H 0.343372290 0.492255110 0.560017050 H18 H 0.404211600 0.548720670 -0.020604290 H19 H 0.635456040 0.746151210 -0.163854720 H20 H 0.563514600 0.678856380 0.573634270 H21 H 0.710139650 0.809949900 -0.237246080 H22 H 0.784215980 0.869036560 0.233990430 H23 H 0.779113940 0.867581870 -0.116770260 H24 H 0.718274620 0.811116240 0.463851100 #END data_-169.900_quin_opt_5_9260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.0225 _cell_length_b 7.076 _cell_length_c 20.6244 _cell_angle_alpha 90.0 _cell_angle_beta 42.2018 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433311150 1.221403740 0.390784300 C2 C 0.524111660 1.246448110 0.229254690 C3 C 0.431896450 1.421706520 0.394791740 C4 C 0.389980160 1.115584580 0.467080970 C5 C 0.520253420 1.445440850 0.237685070 C6 C 0.480375700 1.122802860 0.306238820 C7 C 0.562691780 1.560288420 0.162965590 C8 C 0.612041020 1.280106280 0.072772790 C9 C 0.607810040 1.477807570 0.081878150 C10 C 0.570475520 1.166919660 0.146000140 C11 C 0.343655580 1.404694870 0.551616150 C12 C 0.252855130 1.379650520 0.713145760 C13 C 0.345070350 1.204392110 0.547608710 C14 C 0.386986490 1.510514060 0.475319550 C15 C 0.256713380 1.180657780 0.704715390 C16 C 0.296590960 1.503295780 0.636161700 C17 C 0.214275100 1.065810180 0.779434790 C18 C 0.164925920 1.345992340 0.869627600 C19 C 0.169156890 1.148291050 0.860522240 C20 C 0.206491410 1.459178970 0.796400240 N1 N 0.475111720 1.525815840 0.318752500 N2 N 0.301855000 1.100282820 0.623648020 O1 O 0.482295480 0.948957170 0.301511700 O2 O 0.294671380 1.677141480 0.640888760 H1 H 0.472994040 1.668068930 0.323270850 H2 H 0.392722940 0.962697810 0.461096890 H3 H 0.559656150 1.713158620 0.169571250 H4 H 0.647652450 1.217471550 0.008810730 H5 H 0.640234670 1.567701340 0.024755900 H6 H 0.572075750 1.013887740 0.141977190 H7 H 0.303972690 0.958029680 0.619129600 H8 H 0.384243720 1.663400830 0.481303630 H9 H 0.217310710 0.912940030 0.772829210 H10 H 0.129314550 1.408627090 0.933589650 H11 H 0.136732260 1.058397330 0.917644550 H12 H 0.204891110 1.612210910 0.800423260 #END data_-169.900_quin_opt_5_505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.0222 _cell_length_b 7.076 _cell_length_c 13.8568 _cell_angle_alpha 90.0 _cell_angle_beta 88.9438 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104728110 1.035307730 0.448383290 C2 C 0.033999540 1.060352520 0.286853490 C3 C 0.107321040 1.235610570 0.452390800 C4 C 0.137693460 0.929488320 0.524680020 C5 C 0.038571840 1.259345320 0.295283940 C6 C 0.067247350 0.936707030 0.363837670 C7 C 0.006291070 1.374193140 0.220564410 C8 C -0.034552490 1.094011120 0.130371400 C9 C -0.029677940 1.291712470 0.139476840 C10 C -0.002890970 0.980824260 0.203598810 C11 C 0.175904090 1.218598510 0.609215390 C12 C 0.246632720 1.193553730 0.770745190 C13 C 0.173311230 1.018295680 0.605207880 C14 C 0.142938730 1.324417940 0.532918730 C15 C 0.242060420 0.994560930 0.762314740 C16 C 0.213384850 1.317199230 0.693761080 C17 C 0.274341200 0.879713080 0.837034200 C18 C 0.315184830 1.159895120 0.927227210 C19 C 0.310310270 0.962193770 0.918121770 C20 C 0.283523300 1.273081980 0.853999800 N1 N 0.074497410 1.339720130 0.376351500 N2 N 0.206134850 0.914186140 0.681247250 O1 O 0.064439850 0.762861280 0.359110490 O2 O 0.216192480 1.491044990 0.698488190 H1 H 0.076898210 1.481973270 0.380869890 H2 H 0.134452020 0.776601510 0.518695880 H3 H 0.009861240 1.527063380 0.227170130 H4 H -0.062902980 1.031376540 0.066409250 H5 H -0.054375290 1.381606420 0.082354550 H6 H -0.005313840 0.827792290 0.199575800 H7 H 0.203733990 0.771932960 0.676728790 H8 H 0.146180180 1.477304750 0.538902870 H9 H 0.270771100 0.726842890 0.830428550 H10 H 0.343535380 1.222529720 0.991189360 H11 H 0.335007690 0.872299870 0.975244130 H12 H 0.285946170 1.426113980 0.858022880 #END data_-169.850_quin_opt_2_1806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.8267 _cell_length_b 11.7243 _cell_length_c 7.0631 _cell_angle_alpha 109.8658 _cell_angle_beta 106.4469 _cell_angle_gamma 129.5292 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686395030 0.243860970 0.036682360 C2 C 0.842707130 0.246806230 0.166803610 C3 C 0.702946490 0.259811120 -0.142758970 C4 C 0.602968830 0.234869190 0.057567140 C5 C 0.854948610 0.262720540 -0.015577430 C6 C 0.756855010 0.236504380 0.202767340 C7 C 0.937758290 0.272329740 -0.045939930 C8 C 0.995035990 0.250256650 0.284496070 C9 C 1.006512240 0.266088330 0.102631590 C10 C 0.913836430 0.240847390 0.314853780 C11 C 0.551844450 0.257292500 -0.275688300 C12 C 0.395532400 0.254347380 -0.405809450 C13 C 0.535293040 0.241342480 -0.096246870 C14 C 0.635270560 0.266284210 -0.296573230 C15 C 0.383290920 0.238433060 -0.223428420 C16 C 0.481384380 0.264649020 -0.441773420 C17 C 0.300481330 0.228823940 -0.193065770 C18 C 0.243203680 0.250897160 -0.523501670 C19 C 0.231727430 0.235065490 -0.341637200 C20 C 0.324403240 0.260306420 -0.553859390 N1 N 0.785980410 0.268740120 -0.162326480 N2 N 0.452259020 0.232413410 -0.076679510 O1 O 0.743671810 0.222648830 0.359667440 O2 O 0.494567770 0.278504910 -0.598673190 H1 H 0.796014290 0.279694740 -0.291629250 H2 H 0.593135310 0.222754670 0.197319270 H3 H 0.947040070 0.284556640 -0.186168830 H4 H 1.049524840 0.245551670 0.399581580 H5 H 1.070011690 0.273543450 0.077536870 H6 H 0.902091060 0.228624620 0.452818570 H7 H 0.442225190 0.221458730 0.052623310 H8 H 0.645104080 0.278398730 -0.436325360 H9 H 0.291199510 0.216597100 -0.052836930 H10 H 0.188714880 0.255602280 -0.638587090 H11 H 0.168227930 0.227610430 -0.316542530 H12 H 0.336148520 0.272529120 -0.691824330 #END data_-169.829_quin_opt_14_521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9334 _cell_length_b 32.2834 _cell_length_c 7.1676 _cell_angle_alpha 92.3079 _cell_angle_beta 32.6262 _cell_angle_gamma 95.8334 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.646279040 0.517118900 0.610119810 C2 C 0.645349770 0.440165680 0.553386540 C3 C 0.842160630 0.518297740 0.427772190 C4 C 0.555143900 0.553801780 0.722719060 C5 C 0.840606830 0.443459950 0.373303960 C6 C 0.536895200 0.477247870 0.682604450 C7 C 0.940831100 0.407488760 0.252639310 C8 C 0.653675730 0.365573290 0.489606370 C9 C 0.847769150 0.369194990 0.310882410 C10 C 0.554810730 0.400832180 0.608526840 C11 C 0.850287730 0.592967370 0.475814470 C12 C 0.851216950 0.669920600 0.532547940 C13 C 0.654406090 0.591788540 0.658162290 C14 C 0.941422940 0.556284520 0.363215110 C15 C 0.655959890 0.666626330 0.712630510 C16 C 0.959671640 0.632838420 0.403329720 C17 C 0.555735560 0.702597480 0.833295280 C18 C 0.842890880 0.744512970 0.596328410 C19 C 0.648797460 0.740891260 0.775052370 C20 C 0.941755890 0.709254070 0.477407930 N1 N 0.931636540 0.481748390 0.316902250 N2 N 0.564930260 0.628337920 0.769032100 O1 O 0.366699310 0.475629160 0.840576010 O2 O 1.129867370 0.634457120 0.245358650 H1 H 1.071171230 0.483358050 0.187210790 H2 H 0.405154060 0.551512770 0.861351940 H3 H 1.090850890 0.410081130 0.114326280 H4 H 0.582622580 0.335359790 0.533366450 H5 H 0.926456160 0.341684080 0.216634230 H6 H 0.405024380 0.399471420 0.747576530 H7 H 0.425395540 0.626728210 0.898723490 H8 H 1.091412780 0.558573530 0.224582230 H9 H 0.405715800 0.700005160 0.971608380 H10 H 0.913943990 0.774726470 0.552568520 H11 H 0.570110480 0.768402220 0.869300610 H12 H 1.091542300 0.710614860 0.338358130 C21 C 0.383444800 0.016467680 -0.140109830 C22 C 0.284914030 -0.060533930 0.024125730 C23 C 0.190037550 0.018090490 0.038209690 C24 C 0.521546140 0.052966130 -0.302839750 C25 C 0.094863150 -0.056795600 0.197231730 C26 C 0.440767860 -0.023674830 -0.155571480 C27 C -0.051364230 -0.092561600 0.366923560 C28 C 0.180222760 -0.135152740 0.191999820 C29 C -0.008246720 -0.131089340 0.363303680 C30 C 0.324177450 -0.100096230 0.025029870 C31 C 0.278451880 0.092822810 -0.114229650 C32 C 0.376982700 0.169824440 -0.278465410 C33 C 0.471859190 0.091200020 -0.292549370 C34 C 0.140350510 0.056324390 0.048500350 C35 C 0.567033580 0.166086100 -0.451571410 C36 C 0.221128780 0.132965350 -0.098767920 C37 C 0.713260990 0.201852070 -0.621263320 C38 C 0.481674070 0.244443220 -0.446339780 C39 C 0.670143540 0.240379820 -0.617643640 C40 C 0.337719380 0.209386720 -0.279369830 N3 N 0.053760650 -0.018277920 0.199043030 N4 N 0.608136050 0.127568450 -0.453382630 O3 O 0.608045420 -0.025679690 -0.309212540 O4 O 0.053851370 0.134970200 0.054872660 H13 H -0.083019700 -0.016352450 0.324794060 H14 H 0.667849970 0.050336440 -0.436452250 H15 H -0.197304750 -0.089628010 0.499790680 H16 H 0.211881870 -0.165545400 0.191307900 H17 H -0.122107760 -0.158438870 0.495024010 H18 H 0.471477680 -0.101796870 -0.110297490 H19 H 0.744916370 0.125642950 -0.579133530 H20 H -0.005953320 0.058954080 0.182112840 H21 H 0.859201540 0.198918520 -0.754130560 H22 H 0.450015010 0.274835890 -0.445648060 H23 H 0.784004610 0.267729390 -0.749364100 H24 H 0.190419110 0.211087380 -0.144042390 #END data_-169.775_quin_opt_1_4369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.0507 _cell_length_b 28.8923 _cell_length_c 7.9858 _cell_angle_alpha 125.7846 _cell_angle_beta 67.8716 _cell_angle_gamma 159.7595 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815119420 0.079227290 0.444698890 C2 C 1.447617260 0.232644240 0.288946780 C3 C 0.991072610 0.069442890 0.411774770 C4 C 0.427094810 0.009668430 0.535580290 C5 C 1.605316500 0.218579250 0.260307620 C6 C 1.039584610 0.162839500 0.383620470 C7 C 1.996345170 0.286461270 0.169341980 C8 C 2.069858840 0.381145650 0.136492680 C9 C 2.223695750 0.366449600 0.108697480 C10 C 1.685825500 0.314577200 0.225699400 C11 C 0.384832330 -0.079471260 0.561893070 C12 C -0.247665990 -0.232888350 0.717645050 C13 C 0.208878660 -0.069687000 0.594817050 C14 C 0.772856960 -0.009912390 0.471011800 C15 C -0.405365230 -0.218823370 0.746284200 C16 C 0.160367150 -0.163083470 0.622971630 C17 C -0.796393920 -0.286705390 0.837249700 C18 C -0.869908070 -0.381389910 0.870098870 C19 C -1.023744980 -0.366693870 0.897894070 C20 C -0.485874730 -0.314821470 0.780892150 N1 N 1.376226700 0.138728840 0.321372690 N2 N -0.176275410 -0.138972950 0.685219270 O1 O 0.891648360 0.172543860 0.411046320 O2 O 0.308302430 -0.172788110 0.595545360 H1 H 1.496190570 0.130561750 0.299916530 H2 H 0.303662030 0.019884090 0.557930460 H3 H 2.116998720 0.275530840 0.147459840 H4 H 2.251419200 0.444142770 0.088187190 H5 H 2.524838600 0.418342680 0.038829500 H6 H 1.555171010 0.323014070 0.249996160 H7 H -0.296238820 -0.130805720 0.706675430 H8 H 0.896289740 -0.020128060 0.448661630 H9 H -0.917047930 -0.275775100 0.859131840 H10 H -1.051468910 -0.444387180 0.918404230 H11 H -1.324888290 -0.418587090 0.967762050 H12 H -0.355220210 -0.323258330 0.756595530 #END data_-169.765_quin_opt_14_5154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.0096 _cell_length_b 3.8653 _cell_length_c 24.188 _cell_angle_alpha 90.0 _cell_angle_beta 45.8719 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916616950 -0.069155320 0.903489290 C2 C 0.751258980 -0.033039840 1.009355260 C3 C 0.921627320 0.106858060 0.951847020 C4 C 0.994273980 -0.169122650 0.829662190 C5 C 0.760815160 0.141572270 1.054631300 C6 C 0.829565180 -0.148594780 0.930551370 C7 C 0.684794020 0.249216150 1.129801890 C8 C 0.591077240 0.009999590 1.114336760 C9 C 0.601324410 0.183451120 1.158862960 C10 C 0.665590310 -0.095966690 1.040491640 C11 C 1.082148290 0.077874250 0.850980600 C12 C 1.247506290 0.041758980 0.745114590 C13 C 1.077137950 -0.098138920 0.802622830 C14 C 1.004491320 0.177841490 0.924807680 C15 C 1.237950110 -0.132853120 0.699838550 C16 C 1.169200120 0.157313620 0.823918500 C17 C 1.313971190 -0.240496910 0.624667980 C18 C 1.407688010 -0.001280150 0.640133080 C19 C 1.397440840 -0.174731670 0.595606880 C20 C 1.333174940 0.104686140 0.713978200 N1 N 0.844242850 0.205406470 1.025062200 N2 N 1.154522480 -0.196687410 0.729407640 O1 O 0.823932810 -0.301278910 0.889355500 O2 O 1.174832490 0.309998270 0.865114320 H1 H 0.849434150 0.329736670 1.058469300 H2 H 0.987462420 -0.303153130 0.794542840 H3 H 0.692268140 0.383348250 1.164503700 H4 H 0.525252550 -0.039703700 1.137869520 H5 H 0.543203730 0.267503270 1.216876460 H6 H 0.660768290 -0.230419350 1.004149370 H7 H 1.149331100 -0.321017740 0.696000580 H8 H 1.011302880 0.311871980 0.959927030 H9 H 1.306497170 -0.374628890 0.589966130 H10 H 1.473512730 0.048423360 0.616600290 H11 H 1.455561610 -0.258783700 0.537593330 H12 H 1.337997010 0.239138710 0.750320450 #END data_-169.758_quin_opt_2_5964 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2823 _cell_length_b 7.0551 _cell_length_c 13.5892 _cell_angle_alpha 135.8994 _cell_angle_beta 66.6321 _cell_angle_gamma 81.3176 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230770190 0.343972450 0.758390240 C2 C 0.385873750 0.318011150 0.757941080 C3 C 0.248231360 0.111950820 0.739114280 C4 C 0.147515950 0.465227290 0.767730250 C5 C 0.399043920 0.087284550 0.738642370 C6 C 0.300107260 0.459725770 0.768867890 C7 C 0.481745260 -0.044317790 0.728510320 C8 C 0.537091280 0.282203410 0.756756750 C9 C 0.549493150 0.052923910 0.737549430 C10 C 0.455988090 0.411824340 0.766688450 C11 C 0.098363680 0.129053280 0.739091900 C12 C -0.056739850 0.155014370 0.739540920 C13 C 0.080902540 0.361074700 0.758367710 C14 C 0.181617840 0.007798530 0.729751960 C15 C -0.069910020 0.385740970 0.758839630 C16 C 0.029026530 0.013300050 0.728614320 C17 C -0.152611280 0.517343230 0.768971610 C18 C -0.207957270 0.190821820 0.740725040 C19 C -0.220359140 0.420101310 0.759932360 C20 C -0.126854080 0.061200880 0.730793340 N1 N 0.331078910 -0.007439010 0.729859890 N2 N -0.001945090 0.480464600 0.767622180 O1 O 0.286126670 0.661152830 0.785632480 O2 O 0.043007270 -0.188127530 0.711849380 H1 H 0.341816180 -0.171717270 0.716514790 H2 H 0.136959060 0.642316760 0.782435670 H3 H 0.491741300 -0.221571890 0.713681120 H4 H 0.590794190 0.356061890 0.763629040 H5 H 0.612925920 -0.050024430 0.729660820 H6 H 0.443544960 0.589169900 0.781469590 H7 H -0.012682310 0.644743010 0.780967340 H8 H 0.192174730 -0.169290950 0.715046530 H9 H -0.162607370 0.694597180 0.783800730 H10 H -0.261660150 0.116963110 0.733852610 H11 H -0.283791960 0.523049510 0.767820910 H12 H -0.114411030 -0.116144610 0.716012270 #END data_-169.717_quin_opt_14_8938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0728 _cell_length_b 9.9309 _cell_length_c 28.3611 _cell_angle_alpha 76.3501 _cell_angle_beta 125.3089 _cell_angle_gamma 114.5633 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.022334880 0.474029630 -0.089113860 C2 C 0.938958980 0.664470270 -0.167052500 C3 C 0.814167470 0.466461050 -0.090586460 C4 C 1.159981460 0.385378770 -0.050737750 C5 C 0.733800390 0.651721790 -0.166352810 C6 C 1.095589840 0.575291270 -0.128010560 C7 C 0.587193540 0.738356430 -0.204152360 C8 C 0.848239790 0.848785240 -0.242759330 C9 C 0.644690070 0.835264390 -0.241706740 C10 C 0.992625700 0.763905580 -0.205686820 C11 C 0.887287550 0.281398430 -0.015112440 C12 C 0.970663530 0.090957830 0.062826240 C13 C 1.095455030 0.288967050 -0.013639800 C14 C 0.749640900 0.370049190 -0.053488530 C15 C 1.175822120 0.103706310 0.062126550 C16 C 0.814032520 0.180136690 0.023784270 C17 C 1.322429030 0.017071770 0.099926090 C18 C 1.061382870 -0.093357000 0.138533100 C19 C 1.264932580 -0.079836160 0.137480510 C20 C 0.916996960 -0.008477340 0.101460590 N1 N 0.678458750 0.554852520 -0.128788110 N2 N 1.231163700 0.200575470 0.024561860 O1 O 1.275804300 0.583330120 -0.127337540 O2 O 0.633818290 0.172098020 0.023111320 H1 H 0.530933240 0.547402960 -0.129137500 H2 H 1.317868570 0.394622650 -0.051005050 H3 H 0.429633880 0.728410630 -0.203552240 H4 H 0.891073360 0.925198990 -0.272416250 H5 H 0.530375090 0.901450180 -0.270656530 H6 H 1.151293390 0.770811820 -0.205035430 H7 H 1.378689180 0.208025100 0.024911200 H8 H 0.591753790 0.360805310 -0.053221230 H9 H 1.479988720 0.027017510 0.099326020 H10 H 1.018549380 -0.169770710 0.168190060 H11 H 1.379247590 -0.146022010 0.166430350 H12 H 0.758329200 -0.015383690 0.100809210 C21 C -0.111358110 0.951314390 0.579988180 C22 C 0.160477180 1.141650510 0.658659440 C23 C 0.103621260 0.956141970 0.585334780 C24 C -0.343432990 0.856914850 0.539445020 C25 C 0.367285840 1.141262980 0.661801870 C26 C -0.092355460 1.045630830 0.617104400 C27 C 0.606977360 1.234218860 0.701940700 C28 C 0.434248930 1.326443100 0.735257600 C29 C 0.638602100 1.325210560 0.738021140 C30 C 0.198622130 1.235329690 0.695880440 C31 C -0.152138110 0.771630170 0.509290280 C32 C -0.423973450 0.581294090 0.430618980 C33 C -0.367117530 0.766802630 0.503943640 C34 C 0.079936710 0.866029600 0.549833430 C35 C -0.630782100 0.581681610 0.427476550 C36 C -0.171140810 0.677313630 0.472174040 C37 C -0.870473580 0.488725830 0.387337740 C38 C -0.697745180 0.396501640 0.354020790 C39 C -0.902098350 0.397734180 0.351257250 C40 C -0.462118390 0.487615050 0.393397950 N3 N 0.333389500 1.050179630 0.625670190 N4 N -0.596885810 0.672764860 0.463608220 O3 O -0.277043000 1.042898030 0.613070930 O4 O 0.013546700 0.680046600 0.476207450 H13 H 0.483685610 1.051549060 0.628767280 H14 H -0.503117070 0.856667350 0.536759970 H15 H 0.765655660 1.233770330 0.704291970 H16 H 0.461862170 1.398339850 0.763798960 H17 H 0.824178130 1.396357750 0.768799680 H18 H 0.035847760 1.232755220 0.692270650 H19 H -0.747181840 0.671395500 0.460511180 H20 H 0.239620800 0.866277110 0.552518470 H21 H -1.029151960 0.489174310 0.384986410 H22 H -0.725358460 0.324604920 0.325479400 H23 H -1.087674470 0.326586910 0.320478660 H24 H -0.299344060 0.490189420 0.397007730 #END data_-169.698_quin_opt_1_3573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 19.653 _cell_length_b 48.111 _cell_length_c 22.2474 _cell_angle_alpha 176.4421 _cell_angle_beta 161.7852 _cell_angle_gamma 17.1607 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912470860 0.717521900 0.433178830 C2 C 0.647220510 0.916385520 0.729615110 C3 C 0.718771580 0.729687260 0.261239910 C4 C 1.131386780 0.615858510 0.370682700 C5 C 0.461460900 0.922813030 0.549592490 C6 C 0.884994460 0.812075200 0.679787890 C7 C 0.235838020 1.023560150 0.602070120 C8 C 0.380805270 1.110219700 1.009860070 C9 C 0.197351030 1.115653650 0.829447980 C10 C 0.602586660 1.011282530 0.958652830 C11 C 0.968876730 0.537849590 -0.031322550 C12 C 1.234127130 0.338985620 -0.327759520 C13 C 1.162576070 0.525683880 0.140615660 C14 C 0.749960840 0.639513080 0.031173800 C15 C 1.419886750 0.332558100 -0.147736920 C16 C 0.996353160 0.443296390 -0.277931400 C17 C 1.645509590 0.231810890 -0.200214750 C18 C 1.500542410 0.145150980 -0.608005420 C19 C 1.683996650 0.139717030 -0.427593330 C20 C 1.278761020 0.244088160 -0.556798170 N1 N 0.501986160 0.830701470 0.324251950 N2 N 1.379361520 0.424669770 0.077603840 O1 O 1.051239670 0.803087320 0.831565600 O2 O 0.830108040 0.452283470 -0.429710730 H1 H 0.366701570 0.838224210 0.200697400 H2 H 1.274906240 0.610027580 0.507443960 H3 H 0.093327210 1.028335460 0.463509540 H4 H 0.348042170 1.183007160 1.187103730 H5 H 0.022744090 1.192998820 0.868144470 H6 H 0.749119130 1.003266390 1.092115420 H7 H 1.514646020 0.417147270 0.201158890 H8 H 0.606441380 0.645344000 -0.105587460 H9 H 1.788020500 0.227035330 -0.061654670 H10 H 1.533305570 0.072363180 -0.785249770 H11 H 1.858603690 0.062371620 -0.466290310 H12 H 1.132228580 0.252104400 -0.690260560 #END data_-169.655_quin_opt_33_922__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.8268 _cell_length_b 8.4283 _cell_length_c 7.0947 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910392090 0.465695280 0.578743990 C2 C 0.833183250 0.656361760 0.573858010 C3 C 0.911151340 0.470846880 0.378845860 C4 C 0.947408880 0.371100600 0.674624840 C5 C 0.836053720 0.656183570 0.374709290 C6 C 0.870622700 0.559988440 0.687392200 C7 C 0.799743830 0.749449900 0.269650730 C8 C 0.758343480 0.841658150 0.559780010 C9 C 0.761541750 0.840604720 0.361831660 C10 C 0.793927910 0.750174770 0.663366630 C11 C 0.986085670 0.286293560 0.376334160 C12 C 1.063294500 0.095626980 0.381220110 C13 C 0.985326410 0.281141860 0.576232250 C14 C 0.949068920 0.380888230 0.280453280 C15 C 1.060424030 0.095805170 0.580368830 C16 C 1.025855100 0.192000390 0.267685910 C17 C 1.096733880 0.002538850 0.685427420 C18 C 1.138134230 -0.089669510 0.395298110 C19 C 1.134935950 -0.088616080 0.593246460 C20 C 1.102549800 0.001813880 0.291711490 N1 N 0.874262080 0.564993380 0.284630570 N2 N 1.022215720 0.186995330 0.670447520 O1 O 0.869369170 0.556998230 0.861042890 O2 O 1.027108570 0.194990390 0.094035200 H1 H 0.875623990 0.566991580 0.142479800 H2 H 0.945430800 0.370563770 0.827563120 H3 H 0.802010530 0.749159780 0.116644540 H4 H 0.728193890 0.913660210 0.630075590 H5 H 0.733775150 0.912056860 0.279434510 H6 H 0.792892140 0.747401400 0.816211310 H7 H 1.020853770 0.184997270 0.812598340 H8 H 0.951047000 0.381425050 0.127514990 H9 H 1.094467210 0.002828840 0.838433550 H10 H 1.168283810 -0.161671680 0.325002510 H11 H 1.162702590 -0.160068350 0.675643560 H12 H 1.103585610 0.004587220 0.138866780 #END data_-169.655_quin_opt_33_4112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.827 _cell_length_b 8.4282 _cell_length_c 7.0947 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013914250 0.786293200 0.552481770 C2 C -0.063294620 0.595627300 0.557368130 C3 C 0.014673550 0.781141660 0.752379910 C4 C 0.050931040 0.880887590 0.456600730 C5 C -0.060424110 0.595805520 0.756516850 C6 C -0.025855180 0.692000310 0.443833740 C7 C -0.096733990 0.502539480 0.861575590 C8 C -0.138134420 0.410331450 0.571446490 C9 C -0.134936110 0.411384920 0.769394850 C10 C -0.102550000 0.501814550 0.467859690 C11 C 0.089607910 0.965694430 0.754891240 C12 C 0.166816770 1.156360450 0.750004920 C13 C 0.088848610 0.970846080 0.554993130 C14 C 0.052591160 0.871100060 0.850772310 C15 C 0.163946260 1.156182220 0.550856190 C16 C 0.129377380 1.059987340 0.863539310 C17 C 0.200256110 1.249448240 0.445797410 C18 C 0.241656530 1.341656380 0.735926550 C19 C 0.238458220 1.340602920 0.537978190 C20 C 0.206072100 1.250173280 0.839513350 N1 N -0.022215720 0.686995460 0.846595390 N2 N 0.125737910 1.064992310 0.460777680 O1 O -0.027108740 0.694990480 0.270183040 O2 O 0.130630890 1.056997380 1.037190030 H1 H -0.020853780 0.684997280 0.988746160 H2 H 0.048952930 0.881424390 0.303662440 H3 H -0.094467260 0.502829630 1.014581780 H4 H -0.168284040 0.338329590 0.501151060 H5 H -0.162702710 0.339933010 0.851792130 H6 H -0.103585800 0.504587880 0.315015000 H7 H 0.124375940 1.066990340 0.318626850 H8 H 0.054569270 0.870563260 1.003710600 H9 H 0.197989410 1.249158220 0.292791280 H10 H 0.271806140 1.413658350 0.806222000 H11 H 0.266224850 1.412054960 0.455580960 H12 H 0.207107950 1.247399980 0.992358070 #END data_-169.644_quin_opt_14_710__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9062 _cell_length_b 6.9538 _cell_length_c 32.0407 _cell_angle_alpha 90.0 _cell_angle_beta 123.7367 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.619469370 0.968865470 0.611287730 C2 C 0.512379830 0.674467740 0.635733370 C3 C 0.731192860 1.027425910 0.662295170 C4 C 0.619098210 1.083855660 0.575603100 C5 C 0.626637080 0.741009190 0.685905390 C6 C 0.502772970 0.786287280 0.595385930 C7 C 0.633146310 0.631180980 0.723739000 C8 C 0.413833350 0.391539450 0.661838040 C9 C 0.527878530 0.459028700 0.711601570 C10 C 0.407073870 0.499062040 0.624593950 C11 C 0.839279700 1.314908960 0.640452200 C12 C 0.946369160 1.609306810 0.616006560 C13 C 0.727556130 1.256348640 0.589444760 C14 C 0.839650970 1.199918850 0.676136830 C15 C 0.832111910 1.542765370 0.565834540 C16 C 0.955976210 1.497487230 0.656354010 C17 C 0.825602560 1.652593490 0.528000920 C18 C 1.044915450 1.892235140 0.589901890 C19 C 0.930870270 1.824745900 0.540138350 C20 C 1.051674940 1.784712560 0.627145970 N1 N 0.730780860 0.912541780 0.697507340 N2 N 0.727968240 1.371232850 0.554232590 O1 O 0.404885660 0.733119690 0.551256280 O2 O 1.053863250 1.550654980 0.700483640 H1 H 0.811604300 0.956940750 0.733567700 H2 H 0.531609570 1.033746280 0.536993870 H3 H 0.721016350 0.682541820 0.762267610 H4 H 0.332099280 0.256384870 0.652885810 H5 H 0.534028030 0.375551840 0.741066370 H6 H 0.321025360 0.452496180 0.585733860 H7 H 0.647144770 1.326833680 0.518172230 H8 H 0.927139610 1.250028230 0.714746070 H9 H 0.737732560 1.601232850 0.489472310 H10 H 1.126649450 2.027389840 0.598854100 H11 H 0.924720810 1.908222950 0.510673550 H12 H 1.137723550 1.831278490 0.666006060 #END data_-169.641_quin_opt_14_3716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0463 _cell_length_b 7.0593 _cell_length_c 14.5169 _cell_angle_alpha 90.0 _cell_angle_beta 64.4082 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.463377840 0.242137120 0.414571570 C2 C 0.616201660 0.220672000 0.261760790 C3 C 0.457416310 0.041629300 0.413903550 C4 C 0.392250510 0.346315530 0.488846630 C5 C 0.606024420 0.021380640 0.265281220 C6 C 0.544569010 0.342676470 0.337067710 C7 C 0.675596800 -0.091870510 0.192301920 C8 C 0.764209320 0.190469240 0.113532160 C9 C 0.753396540 -0.007543900 0.117715020 C10 C 0.696009670 0.302094190 0.185062190 C11 C 0.309062010 0.055151360 0.562125560 C12 C 0.156238130 0.076616470 0.714936330 C13 C 0.315023480 0.255659170 0.562793570 C14 C 0.380189300 -0.049027080 0.487850580 C15 C 0.166415370 0.275907830 0.711415900 C16 C 0.227870810 -0.045388020 0.639629500 C17 C 0.096843030 0.389159010 0.784395130 C18 C 0.008230460 0.106819250 0.863164880 C19 C 0.019043230 0.304832380 0.858982020 C20 C 0.076430110 -0.004805700 0.791634840 N1 N 0.528288030 -0.060840770 0.339901490 N2 N 0.244151730 0.358129210 0.636795710 O1 O 0.550934700 0.516727070 0.336472180 O2 O 0.221505030 -0.219438610 0.640224930 H1 H 0.522614780 -0.203292300 0.341040220 H2 H 0.399556230 0.499425720 0.486594840 H3 H 0.667655120 -0.244972900 0.195128040 H4 H 0.825541890 0.254559570 0.054641390 H5 H 0.806584510 -0.096220910 0.061882530 H6 H 0.701492360 0.455302330 0.184670810 H7 H 0.249825070 0.500580790 0.635656910 H8 H 0.372883590 -0.202137270 0.490102370 H9 H 0.104784620 0.542261360 0.781569070 H10 H -0.053102170 0.042728910 0.922055630 H11 H -0.034144820 0.393509360 0.914814570 H12 H 0.070947380 -0.158013870 0.792026300 #END data_-169.610_quin_opt_5_31 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 19.7637 _cell_length_b 16.2425 _cell_length_c 16.5392 _cell_angle_alpha 129.9674 _cell_angle_beta 157.0396 _cell_angle_gamma 44.8402 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.034442820 0.513232290 0.398453660 C2 C -0.053708410 0.372656050 0.392759110 C3 C 0.074491080 0.416467150 0.408404660 C4 C -0.076162110 0.626512790 0.396448450 C5 C 0.055492370 0.280066040 0.402930990 C6 C -0.104817180 0.495393750 0.390029610 C7 C 0.102329860 0.163517090 0.405350380 C8 C -0.067422710 0.231761070 0.387547790 C9 C 0.041237590 0.140354360 0.397710050 C10 C -0.113619080 0.346307100 0.385204840 C11 C 0.096942680 0.549267690 0.414046180 C12 C 0.116208400 0.689843950 0.419740860 C13 C -0.011991090 0.646032840 0.404095310 C14 C 0.138661950 0.435987230 0.416051310 C15 C 0.007007620 0.782433960 0.409568980 C16 C 0.167317020 0.567106270 0.422470160 C17 C -0.039829840 0.898982880 0.407149660 C18 C 0.129922840 0.830738910 0.424952390 C19 C 0.021262550 0.922145620 0.414790130 C20 C 0.176119220 0.716192880 0.427295340 N1 N 0.115400270 0.304255390 0.410413160 N2 N -0.052900310 0.758244640 0.402086750 O1 O -0.199631740 0.578384270 0.381319820 O2 O 0.262131850 0.484115740 0.431180300 H1 H 0.192810340 0.236804280 0.417185440 H2 H -0.159868240 0.698058520 0.388770900 H3 H 0.186247900 0.092490400 0.413172140 H4 H -0.114282750 0.212283310 0.381664520 H5 H 0.078127860 0.050200250 0.399603370 H6 H -0.197074260 0.419467280 0.377518260 H7 H -0.130310480 0.825695700 0.395314390 H8 H 0.222368070 0.364441500 0.423728870 H9 H -0.123747800 0.970009610 0.399327970 H10 H 0.176783010 0.850216680 0.430835800 H11 H -0.015627640 1.012299770 0.412896880 H12 H 0.259574370 0.643032730 0.434981850 C21 C 0.818180350 0.867783000 0.908112260 C22 C 0.799945900 0.727117930 0.903658420 C23 C 0.702216990 0.960767590 0.889350590 C24 C 0.881328870 0.892340460 0.919148800 C25 C 0.684773480 0.823693690 0.884983200 C26 C 0.873353140 0.744403010 0.916263250 C27 C 0.616499360 0.804622650 0.873212050 C28 C 0.776949660 0.595005540 0.898612580 C29 C 0.662523060 0.691645010 0.880043250 C30 C 0.844183520 0.613424890 0.910149870 C31 C 0.715867730 1.100543230 0.893229130 C32 C 0.734102060 1.241208340 0.897682830 C33 C 0.831830970 1.007558680 0.911990670 C34 C 0.652719240 1.075985840 0.882192670 C35 C 0.849274480 1.144632580 0.916358050 C36 C 0.660694970 1.223923290 0.885078220 C37 C 0.917548560 1.163703550 0.928129130 C38 C 0.757098160 1.373320700 0.902728470 C39 C 0.871524750 1.276681230 0.921297790 C40 C 0.689864290 1.354901350 0.891191170 N3 N 0.640009480 0.935704490 0.878403290 N4 N 0.894038530 1.032621850 0.922938040 O3 O 0.973985080 0.662522770 0.932549940 O4 O 0.560062770 1.305803540 0.868791170 H13 H 0.557961000 1.003245410 0.865462130 H14 H 0.969742110 0.818625840 0.933388600 H15 H 0.528023140 0.878935950 0.858865100 H16 H 0.811829070 0.506973780 0.903748500 H17 H 0.609157900 0.677987320 0.870905360 H18 H 0.932789150 0.541473010 0.924513580 H19 H 0.976087080 0.965080830 0.935879260 H20 H 0.564306010 1.149700460 0.867952860 H21 H 1.006024710 1.089390350 0.942476010 H22 H 0.722218630 1.461352490 0.897592400 H23 H 0.924889840 1.290339020 0.930435620 H24 H 0.601258700 1.426853290 0.876827530 #END data_-169.610_quin_opt_5_686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 17.0978 _cell_length_b 16.2425 _cell_length_c 7.0565 _cell_angle_alpha 99.0853 _cell_angle_beta 115.8791 _cell_angle_gamma 56.3969 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120302630 0.560938210 0.313015450 C2 C 0.122529560 0.404265620 0.285454260 C3 C 0.129683430 0.547340330 0.118611980 C4 C 0.114784380 0.643125900 0.417239470 C5 C 0.131867130 0.395006620 0.092459740 C6 C 0.116227170 0.488655490 0.407059130 C7 C 0.137752690 0.313547060 -0.020546230 C8 C 0.125052490 0.251679920 0.249553440 C9 C 0.134337110 0.243177500 0.057838800 C10 C 0.119283860 0.331564460 0.360946640 C11 C 0.127744150 0.698827430 0.138156360 C12 C 0.125517300 0.855500010 0.165717600 C13 C 0.118363420 0.712425300 0.332559880 C14 C 0.133262370 0.616639810 0.033932270 C15 C 0.116179730 0.864759010 0.358712120 C16 C 0.131819590 0.771110210 0.044112610 C17 C 0.110294200 0.946218490 0.471718160 C18 C 0.122994480 1.008085630 0.201618530 C19 C 0.113709850 1.016588050 0.393333180 C20 C 0.128763110 0.928201090 0.090225340 N1 N 0.135157070 0.465543380 0.016091510 N2 N 0.112889760 0.794222320 0.435080290 O1 O 0.108083850 0.499263810 0.575749710 O2 O 0.139963080 0.760501810 -0.124577800 H1 H 0.141627620 0.457506430 -0.122123210 H2 H 0.107664510 0.650704570 0.565586410 H3 H 0.144926140 0.306557650 -0.168804880 H4 H 0.122484540 0.195959600 0.309040470 H5 H 0.138906040 0.180723620 -0.030615770 H6 H 0.112102030 0.341036320 0.509430560 H7 H 0.106419170 0.802259200 0.573295020 H8 H 0.140382250 0.609061130 -0.114414670 H9 H 0.103120790 0.953207970 0.619976790 H10 H 0.125562490 1.063805940 0.142131560 H11 H 0.109140950 1.079041990 0.481787740 H12 H 0.135944900 0.918729300 -0.058258650 C21 C 0.380711190 0.991548080 -0.407498930 C22 C 0.383558430 0.834553540 -0.434640810 C23 C 0.375735770 0.998741300 -0.209533030 C24 C 0.381713770 1.064111890 -0.486927260 C25 C 0.378472570 0.846078340 -0.236582900 C26 C 0.384923160 0.907547240 -0.531399490 C27 C 0.377262900 0.775157180 -0.147746550 C28 C 0.386164060 0.682549970 -0.451646530 C29 C 0.381083020 0.694722390 -0.254650360 C30 C 0.387335510 0.752071100 -0.539353550 C31 C 0.372915050 1.151172650 -0.175913060 C32 C 0.370067740 1.308167250 -0.148771210 C33 C 0.377890400 1.143979490 -0.373879000 C34 C 0.371912500 1.078608870 -0.096484650 C35 C 0.375153600 1.296642450 -0.346829120 C36 C 0.368703120 1.235173520 -0.052012410 C37 C 0.376363230 1.367563570 -0.435665560 C38 C 0.367462000 1.460170850 -0.131765610 C39 C 0.372543050 1.447998430 -0.328761780 C40 C 0.366290550 1.390649710 -0.044058590 N3 N 0.374731550 0.926434470 -0.131731490 N4 N 0.378894660 1.216286350 -0.451680460 O3 O 0.389277980 0.900078130 -0.703609120 O4 O 0.364348120 1.242642720 0.120197060 H13 H 0.371345460 0.933007270 0.009544160 H14 H 0.385552490 1.055790300 -0.638984470 H15 H 0.373352090 0.784137630 0.004446100 H16 H 0.389105660 0.619153830 -0.533600030 H17 H 0.380136380 0.640511890 -0.184656340 H18 H 0.391178740 0.745619420 -0.690890820 H19 H 0.382280780 1.209713460 -0.592956150 H20 H 0.368073790 1.086930460 0.055572560 H21 H 0.380274010 1.358583220 -0.587858170 H22 H 0.364520340 1.523567050 -0.049812150 H23 H 0.373489660 1.502209030 -0.398755760 H24 H 0.362447360 1.397101440 0.107478750 #END data_-169.575_quin_opt_5_4770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.955 _cell_length_b 5.8263 _cell_length_c 26.7242 _cell_angle_alpha 90.0 _cell_angle_beta 132.5683 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073772330 0.786103040 0.788955750 C2 C 0.112670160 1.093441880 0.865586040 C3 C -0.032314660 0.693408020 0.785415370 C4 C 0.104629920 0.680705900 0.753564860 C5 C 0.005794490 0.992617220 0.859918550 C6 C 0.152571570 0.994265300 0.829972110 C7 C -0.030244910 1.091066170 0.894519050 C8 C 0.145517070 1.387163660 0.939799620 C9 C 0.039086880 1.285562720 0.933812870 C10 C 0.181136650 1.290961780 0.905874250 C11 C -0.073772170 0.391874700 0.711044370 C12 C -0.112670080 0.084535880 0.634414030 C13 C 0.032314730 0.484569740 0.714584700 C14 C -0.104629760 0.497271680 0.746435250 C15 C -0.005794420 0.185360550 0.640081520 C16 C -0.152571410 0.183712280 0.670028000 C17 C 0.030244980 0.086911760 0.605481030 C18 C -0.145517080 -0.209185710 0.560200410 C19 C -0.039086890 -0.107584770 0.566187160 C20 C -0.181136660 -0.112983820 0.594125780 N1 N -0.062400410 0.799039410 0.820670810 N2 N 0.062400490 0.378938190 0.679329250 O1 O 0.245058450 1.077170680 0.833645970 O2 O -0.245058460 0.100807110 0.666354050 H1 H -0.138087910 0.729834270 0.817491360 H2 H 0.186522880 0.757225620 0.757643300 H3 H -0.112391590 1.013356640 0.890102970 H4 H 0.198923570 1.539561480 0.970766040 H5 H 0.010470360 1.359926140 0.960268310 H6 H 0.262519410 1.363663490 0.909051580 H7 H 0.138088070 0.448143480 0.682508750 H8 H -0.186522720 0.420751960 0.742356820 H9 H 0.112391580 0.164621150 0.609897050 H10 H -0.198923660 -0.361583500 0.529233940 H11 H -0.010470450 -0.181948330 0.539731650 H12 H -0.262519420 -0.185685700 0.590948440 #END data_-169.539_quin_opt_15_18335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.0279 _cell_length_b 7.0544 _cell_length_c 75.1633 _cell_angle_alpha 90.0 _cell_angle_beta 13.9825 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084340280 -0.538036210 0.144326300 C2 C -0.063371840 -0.563438450 0.219584170 C3 C 0.102693250 -0.738597140 0.138379870 C4 C 0.147104500 -0.431928070 0.110728660 C5 C -0.040898570 -0.762674240 0.211552580 C6 C -0.001126090 -0.439473680 0.185980610 C7 C -0.101662340 -0.877824040 0.244263780 C8 C -0.205976300 -0.597463010 0.292359260 C9 C -0.182941360 -0.795403130 0.284027740 C10 C -0.146397170 -0.483976590 0.260291170 C11 C 0.246326650 -0.721259190 0.065260790 C12 C 0.394038950 -0.695856960 -0.009997130 C13 C 0.227973860 -0.520698260 0.071207170 C14 C 0.183562400 -0.827367360 0.098858430 C15 C 0.371565680 -0.496621160 -0.001965550 C16 C 0.331793000 -0.819821740 0.023606470 C17 C 0.432329470 -0.381471330 -0.034676740 C18 C 0.536643610 -0.661832370 -0.082772280 C19 C 0.513608670 -0.463892250 -0.074440760 C20 C 0.477064480 -0.775318800 -0.050704180 N1 N 0.040138680 -0.842989090 0.171861980 N2 N 0.290528400 -0.416306340 0.037725050 O1 O -0.018236250 -0.265407360 0.191735120 O2 O 0.348903540 -0.993888050 0.017851860 H1 H 0.054255050 -0.985439370 0.166997140 H2 H 0.130442660 -0.278848100 0.116622790 H3 H -0.084275720 -1.030880600 0.238032350 H4 H -0.269880320 -0.534877620 0.323666220 H5 H -0.229315930 -0.885533470 0.309015370 H6 H -0.161363280 -0.330751380 0.265301810 H7 H 0.276411890 -0.273856020 0.042589950 H8 H 0.200224240 -0.980447320 0.092964300 H9 H 0.414943010 -0.228414810 -0.028445360 H10 H 0.600547810 -0.724417780 -0.114079290 H11 H 0.559983400 -0.373761950 -0.099428440 H12 H 0.492030560 -0.928544040 -0.055714830 #END data_-169.509_quin_opt_2_3918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6907 _cell_length_b 18.8737 _cell_length_c 16.2284 _cell_angle_alpha 158.1319 _cell_angle_beta 88.8272 _cell_angle_gamma 109.2551 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647832040 0.902617060 1.483631250 C2 C 0.619723370 0.877881240 1.303727320 C3 C 0.844895460 1.088287070 1.671869300 C4 C 0.569197380 0.827575850 1.482449180 C5 C 0.816994830 1.063795600 1.496491470 C6 C 0.523950070 0.786798690 1.287312770 C7 C 0.904918690 1.147478840 1.507742880 C8 C 0.601598340 0.862344320 1.137764560 C9 C 0.797839850 1.047305480 1.330238940 C10 C 0.514842120 0.779837460 1.126265090 C11 C 0.879199000 1.118666060 1.852775810 C12 C 0.907307760 1.143402110 2.032680010 C13 C 0.682135670 0.932996280 1.664538030 C14 C 0.957833670 1.193707210 1.853957870 C15 C 0.710036290 0.957487750 1.839915860 C16 C 1.003080980 1.234484370 2.049094270 C17 C 0.622112430 0.873804560 1.828664470 C18 C 0.925432870 1.158939310 2.198643050 C19 C 0.729191350 0.973978150 2.006168660 C20 C 1.012189090 1.241446170 2.210142520 N1 N 0.921981370 1.161942390 1.671946480 N2 N 0.605049770 0.859340890 1.664460830 O1 O 0.352499260 0.625254080 1.122334740 O2 O 1.174531960 1.396029490 2.214072840 H1 H 1.062292070 1.293752960 1.807074160 H2 H 0.417852740 0.685056400 1.335175520 H3 H 1.056509660 1.290343180 1.655994020 H4 H 0.519518290 0.785599240 1.000012990 H5 H 0.867073470 1.113121990 1.340650940 H6 H 0.363950380 0.637636820 0.981166980 H7 H 0.464738970 0.727530160 1.529332900 H8 H 1.109178320 1.336226660 2.001231520 H9 H 0.470521560 0.730940390 1.680413580 H10 H 1.007513000 1.235684620 2.336394890 H11 H 0.659957830 0.908161800 1.995756920 H12 H 1.163080840 1.383646750 2.355240610 #END data_-169.506_quin_opt_18_7707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.0599 _cell_length_b 12.9384 _cell_length_c 16.3002 _cell_angle_alpha 90.0 _cell_angle_beta 81.9985 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382987740 0.870209810 0.276736280 C2 C 0.411755580 0.868877760 0.122032420 C3 C 0.181708570 0.878559610 0.279824870 C4 C 0.463222090 0.866895890 0.350139230 C5 C 0.210311380 0.877285540 0.129377610 C6 C 0.509554760 0.864893890 0.196182150 C7 C 0.120540220 0.880949590 0.057432620 C8 C 0.430245560 0.867900110 -0.027901440 C9 C 0.229865710 0.876276500 -0.019900670 C10 C 0.518855100 0.864312330 0.042620470 C11 C 0.146489800 0.880034240 0.429948540 C12 C 0.117721950 0.881366360 0.584652430 C13 C 0.347768950 0.871684510 0.426859980 C14 C 0.066255400 0.883348130 0.356545640 C15 C 0.319166140 0.872958590 0.577307240 C16 C 0.019922730 0.885350130 0.510502720 C17 C 0.408937350 0.869294570 0.649252170 C18 C 0.099231990 0.882344110 0.734586260 C19 C 0.299611850 0.873967720 0.726585500 C20 C 0.010622450 0.885931900 0.664064360 N1 N 0.103094940 0.881844120 0.206689190 N2 N 0.426382540 0.868399960 0.499995710 O1 O 0.684663720 0.857618900 0.192302250 O2 O -0.155186220 0.892625300 0.514382620 H1 H -0.040406350 0.887616780 0.210413290 H2 H 0.617827620 0.860501150 0.344990030 H3 H -0.034256270 0.887411490 0.063199460 H4 H 0.514059630 0.864326800 -0.088906480 H5 H 0.159146630 0.879135280 -0.074920840 H6 H 0.672953170 0.857897710 0.039332510 H7 H 0.569883900 0.862627270 0.496271530 H8 H -0.088350130 0.889742870 0.361694840 H9 H 0.563733780 0.862832700 0.643485410 H10 H 0.015417910 0.885917490 0.795591330 H11 H 0.370330850 0.871108980 0.781605740 H12 H -0.143475670 0.892346480 0.667352360 C21 C 0.972459230 0.626731670 0.738536830 C22 C 0.943857300 0.626129300 0.893239330 C23 C 0.769839400 0.625045950 0.745816800 C24 C 1.081082790 0.627864140 0.660284710 C25 C 0.742653440 0.624418230 0.896230120 C26 C 1.070535480 0.627356740 0.813325540 C27 C 0.624924160 0.623259650 0.973503200 C28 C 0.906638540 0.625542020 1.043657380 C29 C 0.706755480 0.623831400 1.045931260 C30 C 1.022657540 0.626653680 0.967880890 C31 C 0.790214870 0.625689310 0.596072330 C32 C 0.818816790 0.626291610 0.441369810 C33 C 0.992834690 0.627374960 0.588792340 C34 C 0.681591290 0.624556880 0.674324410 C35 C 1.020020650 0.628002680 0.438379020 C36 C 0.692138600 0.625064280 0.521283570 C37 C 1.137749950 0.629161220 0.361105990 C38 C 0.856035560 0.626878790 0.290951790 C39 C 1.055918620 0.628589410 0.288677910 C40 C 0.740016560 0.625767130 0.366728270 N3 N 0.662952190 0.623891170 0.823715170 N4 N 1.099721870 0.628529780 0.510893910 O3 O 1.246366770 0.628826510 0.808196500 O4 O 0.516307300 0.623594340 0.526412610 H13 H 0.519083220 0.622878980 0.827369610 H14 H 1.235679590 0.629122460 0.657496210 H15 H 0.470357970 0.621944510 0.975677700 H16 H 0.968732140 0.625960140 1.100918260 H17 H 0.614632970 0.622956850 1.105133000 H18 H 1.177439840 0.627960400 0.963239720 H19 H 1.243590880 0.629542000 0.507239560 H20 H 0.526994490 0.623298560 0.677112910 H21 H 1.292316100 0.630476340 0.358931410 H22 H 0.793941940 0.626460600 0.233690880 H23 H 1.148041090 0.629463930 0.229476090 H24 H 0.585234230 0.624460450 0.371369400 #END data_-169.502_quin_opt_60_4422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 12.9764 _cell_length_b 7.0677 _cell_length_c 32.3222 _cell_angle_alpha 93.1132 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621742390 0.075566740 0.752824750 C2 C 0.623521350 0.071314330 0.675387890 C3 C 0.627391870 0.276244210 0.753678960 C4 C 0.618186610 -0.016249460 0.789889760 C5 C 0.629151290 0.271484830 0.678375220 C6 C 0.619513130 -0.038172480 0.712888120 C7 C 0.632906230 0.372599470 0.642007740 C8 C 0.625435620 0.076575130 0.600305760 C9 C 0.631036540 0.275578630 0.603625410 C10 C 0.621766710 -0.023151820 0.635956210 C11 C 0.625752000 0.287663720 0.828797210 C12 C 0.623973110 0.291916140 0.906234080 C13 C 0.620102590 0.086986260 0.827943020 C14 C 0.629307740 0.379479960 0.791732230 C15 C 0.618343170 0.091745640 0.903246750 C16 C 0.627981220 0.401402980 0.868733870 C17 C 0.614588260 -0.009369030 0.939614210 C18 C 0.622058950 0.286655320 0.981316200 C19 C 0.616458020 0.087651820 0.977996550 C20 C 0.625727850 0.386382270 0.945665750 N1 N 0.630934680 0.366400000 0.716753750 N2 N 0.616559740 -0.003169490 0.864868250 O1 O 0.614608460 -0.212569520 0.711547050 O2 O 0.632886060 0.575800020 0.870074940 H1 H 0.634755890 0.509222920 0.718124360 H2 H 0.613915010 -0.169952090 0.787842070 H3 H 0.637231390 0.526397850 0.644364730 H4 H 0.624041820 0.002466910 0.570019240 H5 H 0.633937760 0.354970180 0.575805930 H6 H 0.617435820 -0.176643990 0.634839310 H7 H 0.612738510 -0.145992460 0.863497590 H8 H 0.633579340 0.533182590 0.793779910 H9 H 0.610263140 -0.163167360 0.937257260 H10 H 0.623452810 0.360763560 1.011602730 H11 H 0.613556840 0.008260340 1.005816070 H12 H 0.630058700 0.539874480 0.946782680 C21 C 0.373242140 0.361309620 0.745465770 C22 C 0.372866200 0.405980650 0.822774300 C23 C 0.378032940 0.561121700 0.743332500 C24 C 0.371235090 0.246219510 0.709061170 C25 C 0.377605580 0.603947350 0.818515430 C26 C 0.370381830 0.272983770 0.786048140 C27 C 0.379883200 0.727872040 0.854164560 C28 C 0.372800980 0.458648690 0.897672100 C29 C 0.377501650 0.655242470 0.893089030 C30 C 0.370524820 0.336567500 0.862729720 C31 C 0.378691400 0.525049700 0.668292170 C32 C 0.379067270 0.480378690 0.590983620 C33 C 0.373900530 0.325237640 0.670425420 C34 C 0.380698480 0.640139830 0.704696740 C35 C 0.374327890 0.282411990 0.595242490 C36 C 0.381551750 0.613375570 0.627709770 C37 C 0.372050230 0.158487280 0.559593390 C38 C 0.379132390 0.427710660 0.516085840 C39 C 0.374431720 0.231116870 0.520668910 C40 C 0.381408550 0.549791840 0.551028220 N3 N 0.379963660 0.674472350 0.779608190 N4 N 0.371969850 0.211887000 0.634149710 O3 O 0.366225970 0.099715310 0.788499570 O4 O 0.385707430 0.786644050 0.625258340 H13 H 0.383556020 0.816165860 0.777328750 H14 H 0.367539620 0.094063660 0.712085720 H15 H 0.383523890 0.879938340 0.850830720 H16 H 0.370967880 0.403785180 0.928370780 H17 H 0.379321420 0.752074290 0.920345940 H18 H 0.366879870 0.184026360 0.864824000 H19 H 0.368377520 0.070193460 0.636429180 H20 H 0.384393960 0.792295680 0.701672180 H21 H 0.368409510 0.006421020 0.562927190 H22 H 0.380965420 0.482574180 0.485387140 H23 H 0.372611910 0.134285090 0.493411950 H24 H 0.385053530 0.702333000 0.548933910 #END data_-169.499_quin_opt_18_6739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.9381 _cell_length_b 16.3003 _cell_length_c 7.0599 _cell_angle_alpha 82.0081 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370150200 0.488635620 -0.277338060 C2 C 0.370845820 0.643334010 -0.305924800 C3 C 0.371799160 0.495903720 -0.479953260 C4 C 0.369094690 0.410390670 -0.168721050 C5 C 0.372423330 0.646313400 -0.507127130 C6 C 0.369582720 0.563428870 -0.179256940 C7 C 0.373595530 0.723578480 -0.624847140 C8 C 0.371673570 0.793747000 -0.343124290 C9 C 0.373226200 0.796009660 -0.543006610 C10 C 0.370490340 0.717978600 -0.227116050 C11 C 0.371304960 0.346161980 -0.459585510 C12 C 0.370609280 0.191463560 -0.430998790 C13 C 0.369655940 0.338893850 -0.256970330 C14 C 0.372360510 0.424406870 -0.568202540 C15 C 0.369031760 0.188484160 -0.229796450 C16 C 0.371872480 0.271368680 -0.557666650 C17 C 0.367859530 0.111219140 -0.112076420 C18 C 0.369781420 0.041050590 -0.393799290 C19 C 0.368228790 0.038787940 -0.193916970 C20 C 0.370964650 0.116818990 -0.509807530 N1 N 0.372802230 0.573795270 -0.586836120 N2 N 0.368652910 0.261002240 -0.150087490 O1 O 0.368165080 0.558310040 -0.003429010 O2 O 0.373289950 0.276487500 -0.733494590 H1 H 0.374149570 0.577440070 -0.730691640 H2 H 0.367823590 0.407611330 -0.014128730 H3 H 0.374806040 0.725744230 -0.779412230 H4 H 0.371390000 0.851010290 -0.281024070 H5 H 0.374168660 0.855204950 -0.635120330 H6 H 0.369254620 0.713346330 -0.072336010 H7 H 0.367305590 0.257357530 -0.006231920 H8 H 0.373631610 0.427186220 -0.722794860 H9 H 0.366648990 0.109053310 0.042488620 H10 H 0.370064920 -0.016212720 -0.455899540 H11 H 0.367286300 -0.020407440 -0.101803290 H12 H 0.372200400 0.121451210 -0.664587600 C21 C 0.116917860 0.180134090 0.896197100 C22 C 0.115562620 0.334832900 0.867485860 C23 C 0.125278850 0.177047440 1.097471780 C24 C 0.113609910 0.106732670 0.815937480 C25 C 0.123982200 0.327489780 1.068924010 C26 C 0.111583900 0.260684560 0.769661410 C27 C 0.127640990 0.399433360 1.158719760 C28 C 0.114563020 0.484761930 0.849050590 C29 C 0.122951240 0.476763260 1.049424170 C30 C 0.110980360 0.414241400 0.760416940 C31 C 0.126776360 0.026928730 1.132635530 C32 C 0.128131660 -0.127770110 1.161346790 C33 C 0.118415440 0.030015350 0.931360870 C34 C 0.130084270 0.100330090 1.212895200 C35 C 0.119712090 -0.120427000 0.959908640 C36 C 0.132110280 -0.053621800 1.259171270 C37 C 0.116053330 -0.192370520 0.870112840 C38 C 0.129131370 -0.277699120 1.179782030 C39 C 0.120743150 -0.269700440 0.979408450 C40 C 0.132714030 -0.207178590 1.268415680 N3 N 0.128557330 0.250181580 1.176110610 N4 N 0.115136920 -0.043118850 0.852722090 O3 O 0.104299010 0.264562740 0.594556790 O4 O 0.139395350 -0.057499980 1.434275880 H13 H 0.134338180 0.246458890 1.319608190 H14 H 0.107206190 0.111880300 0.661336400 H15 H 0.134111970 0.393668120 1.313511570 H16 H 0.110976690 0.545764320 0.765260060 H17 H 0.125806090 0.531782370 1.120162030 H18 H 0.104557050 0.417527840 0.606322640 H19 H 0.109356040 -0.039396070 0.709224450 H20 H 0.136487990 0.095182470 1.367496280 H21 H 0.109582380 -0.186605360 0.715321100 H22 H 0.132717770 -0.338701530 1.263572580 H23 H 0.117888330 -0.324719630 0.908670660 H24 H 0.139137310 -0.210465080 1.422510030 #END data_-169.498_quin_opt_18_9855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 3.9892 _cell_length_b 225.3861 _cell_length_c 5.8261 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.120295730 0.777810270 0.929947400 C2 C -0.145448310 0.766773310 0.887965510 C3 C 0.065223420 0.778057750 0.722356110 C4 C -0.195058820 0.783034540 1.047311260 C5 C 0.040321830 0.767324190 0.682227380 C6 C -0.236243190 0.772048220 1.023975050 C7 C 0.123728790 0.762205370 0.555590070 C8 C -0.161388020 0.756078240 0.837449490 C9 C 0.023430260 0.756675680 0.633133360 C10 C -0.243626860 0.761095600 0.962248950 C11 C 0.096014660 0.788769450 0.755390230 C12 C 0.121167450 0.799806410 0.797372180 C13 C -0.089504280 0.788521960 0.962981580 C14 C 0.170777690 0.783545170 0.638026300 C15 C -0.064602690 0.799255530 1.003110300 C16 C 0.211962060 0.794531490 0.661362510 C17 C -0.148009580 0.804374340 1.129747690 C18 C 0.137107440 0.810501470 0.847888320 C19 C -0.047710840 0.809904040 1.052204450 C20 C 0.219346280 0.805484120 0.723088870 N1 N 0.138598440 0.772852160 0.606837130 N2 N -0.162879350 0.793727560 1.078500500 O1 O -0.397658860 0.771747880 1.204011580 O2 O 0.373378210 0.794831830 0.481326170 H1 H 0.270326240 0.773137920 0.459360480 H2 H -0.337472690 0.782646320 1.205496880 H3 H 0.266482540 0.762637420 0.397551870 H4 H -0.238235160 0.751716370 0.896110870 H5 H 0.089037110 0.752761450 0.534112160 H6 H -0.385712250 0.760840360 1.120729370 H7 H -0.294607320 0.793441790 1.225977150 H8 H 0.313191560 0.783933400 0.479840690 H9 H -0.290763180 0.803942300 1.287785880 H10 H 0.213954790 0.814863350 0.789227010 H11 H -0.113317530 0.813818270 1.151225650 H12 H 0.361431600 0.805739360 0.564608380 #END data_-169.488_quin_opt_14_777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.3538 _cell_length_b 30.279 _cell_length_c 8.2991 _cell_angle_alpha 90.0 _cell_angle_beta 126.8363 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623385350 0.974754640 -0.099058710 C2 C 0.678094020 1.052086540 -0.168733590 C3 C 0.414392500 0.973347050 -0.295176760 C4 C 0.694740060 0.937991350 0.026359380 C5 C 0.468188520 1.048557580 -0.362291160 C6 C 0.767454250 1.014946240 -0.025524510 C7 C 0.386775900 1.084591660 -0.496197290 C8 C 0.721478940 1.127029480 -0.245544730 C9 C 0.512555900 1.123173760 -0.437632770 C10 C 0.801882450 1.091711950 -0.113666360 C11 C 0.353882960 0.898292240 -0.234819700 C12 C 0.299174170 0.820960330 -0.165144790 C13 C 0.562875700 0.899699820 -0.038701610 C14 C 0.282528220 0.935055500 -0.360237820 C15 C 0.509079680 0.824489290 0.028412780 C16 C 0.209814040 0.858100600 -0.308353930 C17 C 0.590492310 0.788455250 0.162318950 C18 C 0.255789170 0.746017420 -0.088333570 C19 C 0.464712210 0.749873140 0.103754470 C20 C 0.175385660 0.781334950 -0.220211940 N1 N 0.344628850 1.009981010 -0.418809320 N2 N 0.632639330 0.863065830 0.084930910 O1 O 0.949477660 1.016765850 0.144333290 O2 O 0.027790430 0.856281020 -0.478211630 H1 H 0.195599360 1.008190290 -0.557770170 H2 H 0.855692250 0.940464010 0.175253970 H3 H 0.225456570 1.081818750 -0.644855260 H4 H 0.818171470 1.157468740 -0.201728190 H5 H 0.448189510 1.150728170 -0.542087800 H6 H 0.962060020 1.093248210 0.035883500 H7 H 0.781668940 0.864856580 0.223891760 H8 H 0.121576040 0.932582840 -0.509132420 H9 H 0.751811530 0.791228120 0.310976920 H10 H 0.159096530 0.715578160 -0.132150070 H11 H 0.529078470 0.722318690 0.208209500 H12 H 0.015208070 0.779798660 -0.369761840 C21 C 0.376576750 0.016556320 1.099026600 C22 C 0.321866460 -0.060775570 1.168700210 C23 C 0.585569030 0.017963800 1.295145080 C24 C 0.305223090 0.053319670 0.973608940 C25 C 0.531771430 -0.057246730 1.362258240 C26 C 0.232507340 -0.023635210 1.025491520 C27 C 0.613182980 -0.093280860 1.496163990 C28 C 0.278479940 -0.135718520 1.245510130 C29 C 0.487402460 -0.131862910 1.437598640 C30 C 0.198077480 -0.100400930 1.113632140 C31 C 0.646080110 0.093018610 1.234789280 C32 C 0.700790520 0.170350500 1.165115640 C33 C 0.437087940 0.091611140 1.038670760 C34 C 0.717433790 0.056255290 1.360206990 C35 C 0.490885540 0.166821660 0.971557610 C36 C 0.790149540 0.133210170 1.308324400 C37 C 0.409473980 0.202855760 0.837651830 C38 C 0.744177120 0.245293420 1.088305640 C39 C 0.535254600 0.241437810 0.896217130 C40 C 0.824579580 0.209975830 1.220183640 N3 N 0.655331630 -0.018670210 1.418777230 N4 N 0.367325360 0.128245180 0.915038660 O3 O 0.050484420 -0.025454720 0.855633330 O4 O 0.972172650 0.135029660 1.478182480 H13 H 0.804360720 -0.016879570 1.557738400 H14 H 0.144271310 0.050847090 0.824713990 H15 H 0.774501910 -0.090508040 1.644822320 H16 H 0.181786990 -0.166157730 1.201692940 H17 H 0.551768030 -0.159417370 1.542053380 H18 H 0.037900340 -0.101937100 0.964081940 H19 H 0.218296150 0.126454500 0.776077490 H20 H 0.878385570 0.058727870 1.509101930 H21 H 0.248155160 0.200082980 0.688993500 H22 H 0.840870180 0.275732640 1.132122800 H23 H 0.470889150 0.268992310 0.791762400 H24 H 0.984756740 0.211512040 1.369733870 #END data_-169.459_quin_opt_15_11907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 36.994 _cell_length_b 21.4058 _cell_length_c 7.0541 _cell_angle_alpha 37.922 _cell_angle_beta 60.9635 _cell_angle_gamma 71.0913 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329094860 0.629912920 0.785307620 C2 C 0.406161180 0.629066870 0.563376480 C3 C 0.326310780 0.621770080 0.611600650 C4 C 0.293109510 0.634079790 0.974078570 C5 C 0.401262340 0.621019050 0.396203530 C6 C 0.369915870 0.634014100 0.768775020 C7 C 0.436462130 0.616437800 0.201426890 C8 C 0.480790150 0.627790680 0.340159670 C9 C 0.475572550 0.619806570 0.174947070 C10 C 0.446291530 0.632334900 0.531549260 C11 C 0.251476210 0.622176010 0.820807550 C12 C 0.174409880 0.623022120 1.042738540 C13 C 0.254260280 0.630318910 0.994514370 C14 C 0.287461530 0.618009100 0.632036740 C15 C 0.179308720 0.631069940 1.209911480 C16 C 0.210655170 0.618074780 0.837340290 C17 C 0.144108950 0.635651230 1.404687980 C18 C 0.099780920 0.624298420 1.265955040 C19 C 0.104998520 0.632282520 1.431167650 C20 C 0.134279540 0.619754200 1.074565450 N1 N 0.362174770 0.617709310 0.424593830 N2 N 0.218396260 0.634379640 1.181521330 O1 O 0.372930450 0.641073130 0.918015050 O2 O 0.207640590 0.611015930 0.688099810 H1 H 0.359426520 0.611746040 0.303677690 H2 H 0.296628880 0.640319140 1.103005730 H3 H 0.432636830 0.610256140 0.073158970 H4 H 0.511628150 0.630361560 0.317081960 H5 H 0.502477800 0.616190660 0.024235740 H6 H 0.448881110 0.638536210 0.663118840 H7 H 0.221144550 0.640342880 1.302437480 H8 H 0.283942160 0.611769740 0.503109580 H9 H 0.147934220 0.641832920 1.532955890 H10 H 0.068942910 0.621727600 1.289032600 H11 H 0.078093240 0.635898460 1.581878960 H12 H 0.131689940 0.613552850 0.942996020 C21 C 0.245600420 1.120330440 -0.882553650 C22 C 0.168460190 1.120397370 -0.660912410 C23 C 0.247831170 1.122684060 -0.692989020 C24 C 0.281875820 1.119145140 -1.078333700 C25 C 0.172813550 1.122788540 -0.478164710 C26 C 0.205049840 1.119061120 -0.875011830 C27 C 0.137294760 1.124035820 -0.275406250 C28 C 0.093727070 1.120497250 -0.436846610 C29 C 0.098403820 1.122886230 -0.256213760 C30 C 0.128542590 1.119296340 -0.636257910 C31 C 0.322706850 1.122585430 -0.900721310 C32 C 0.399847090 1.122518570 -1.122362730 C33 C 0.320476120 1.120231880 -1.090286130 C34 C 0.286431470 1.123770690 -0.704941200 C35 C 0.395493730 1.120127400 -1.305110430 C36 C 0.363257460 1.123854710 -0.908263080 C37 C 0.431012500 1.118880160 -1.507868950 C38 C 0.474580210 1.122418800 -1.346428770 C39 C 0.469903450 1.120029820 -1.527061620 C40 C 0.439764680 1.123619700 -1.147017470 N3 N 0.211685110 1.123886750 -0.499296110 N4 N 0.356622200 1.119029160 -1.283978980 O3 O 0.202514610 1.117007000 -1.037982630 O4 O 0.365792690 1.125909010 -0.745292710 H13 H 0.214024710 1.125381300 -0.366166900 H14 H 0.278780560 1.117365660 -1.219514800 H15 H 0.140701110 1.125873910 -0.135176700 H16 H 0.063056570 1.119631120 -0.419389010 H17 H 0.071246420 1.123835670 -0.099087090 H18 H 0.126373900 1.117475860 -0.779847860 H19 H 0.354282560 1.117534570 -1.417108060 H20 H 0.289526740 1.125550180 -0.563760100 H21 H 0.427606190 1.117042100 -1.648098640 H22 H 0.505250730 1.123284990 -1.363886560 H23 H 0.497060900 1.119080410 -1.684188430 H24 H 0.441933410 1.125440140 -1.003427480 #END data_-169.445_quin_opt_62_3540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 32.4028 _cell_length_b 12.8867 _cell_length_c 7.0639 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.573251950 0.396769660 -0.555726240 C2 C 0.496152950 0.393471640 -0.538377900 C3 C 0.574433460 0.387124000 -0.355692970 C4 C 0.610000790 0.402825150 -0.657705120 C5 C 0.499456890 0.383993900 -0.339433300 C6 C 0.533305470 0.400456930 -0.658098260 C7 C 0.463418170 0.377474920 -0.228381190 C8 C 0.421414480 0.389745530 -0.512211590 C9 C 0.425047240 0.380351210 -0.314521200 C10 C 0.456741420 0.396194260 -0.621671400 C11 C 0.649236930 0.389851350 -0.365273020 C12 C 0.726335940 0.393149440 -0.382621330 C13 C 0.648055430 0.399497070 -0.565306260 C14 C 0.612488120 0.383795820 -0.263294110 C15 C 0.723032000 0.402627180 -0.581565930 C16 C 0.689183430 0.386164050 -0.262900980 C17 C 0.759070690 0.409146200 -0.692618070 C18 C 0.801074400 0.396875650 -0.408787630 C19 C 0.797441640 0.406269970 -0.606478030 C20 C 0.765747460 0.390426920 -0.299327820 N1 N 0.537820770 0.381192240 -0.255400530 N2 N 0.684668140 0.405428800 -0.665598680 O1 O 0.531682700 0.408802640 -0.831771000 O2 O 0.690806210 0.377818510 -0.089228200 H1 H 0.539422340 0.374181590 -0.113295100 H2 H 0.607708450 0.410171110 -0.810520360 H3 H 0.466018140 0.370196590 -0.075541670 H4 H 0.391140900 0.391909290 -0.577735820 H5 H 0.397482850 0.375237090 -0.227539470 H6 H 0.455376400 0.403529890 -0.774547000 H7 H 0.683066540 0.412439420 -0.807704160 H8 H 0.614780460 0.376449860 -0.110478880 H9 H 0.756470760 0.416424560 -0.845457530 H10 H 0.831348000 0.394711960 -0.343263370 H11 H 0.825006070 0.411384130 -0.693459700 H12 H 0.767112500 0.383091250 -0.146452190 C21 C 0.911561240 0.142086900 -0.570637540 C22 C 0.834580030 0.145013950 -0.596915510 C23 C 0.913809220 0.145280320 -0.771166960 C24 C 0.947754200 0.139229480 -0.464111900 C25 C 0.838943880 0.148069440 -0.796103420 C26 C 0.871081860 0.141797860 -0.472539650 C27 C 0.803509250 0.151096000 -0.911654240 C28 C 0.760005680 0.148078890 -0.631775770 C29 C 0.764691540 0.151090610 -0.829666360 C30 C 0.794737230 0.145073030 -0.517901070 C31 C 0.988537190 0.142678880 -0.752959060 C32 C 1.065518410 0.139751760 -0.726681120 C33 C 0.986289230 0.139485400 -0.552429660 C34 C 0.952344260 0.145536340 -0.859484720 C35 C 1.061154560 0.136696270 -0.527493200 C36 C 1.029016590 0.142967960 -0.851056980 C37 C 1.096589170 0.133669670 -0.411942360 C38 C 1.140092750 0.136686720 -0.691820850 C39 C 1.135406880 0.133675000 -0.493930260 C40 C 1.105361200 0.139692580 -0.805695560 N3 N 0.877743330 0.148068120 -0.875981120 N4 N 1.022355140 0.136697640 -0.447615530 O3 O 0.868533370 0.139055560 -0.298505900 O4 O 1.031565090 0.145710090 -1.025090750 H13 H 0.880102440 0.150492850 -1.018370810 H14 H 0.944647570 0.136816140 -0.311075300 H15 H 0.806923480 0.153440290 -1.064673470 H16 H 0.729392600 0.148101610 -0.569533830 H17 H 0.737600110 0.153467630 -0.920098520 H18 H 0.792557340 0.142669620 -0.364701740 H19 H 1.019995980 0.134272930 -0.305225800 H20 H 0.955450890 0.147949680 -1.012521320 H21 H 1.093174970 0.131325360 -0.258923170 H22 H 1.170705850 0.136663930 -0.754062820 H23 H 1.162498360 0.131297950 -0.403498150 H24 H 1.107541110 0.142096020 -0.958894900 #END data_-169.433_quin_opt_20_22948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 31.8255 _cell_length_b 7.0603 _cell_length_c 13.9248 _cell_angle_alpha 90.0 _cell_angle_beta 108.8975 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469279000 1.164560280 0.123563060 C2 C 0.547327640 1.196078340 0.121871290 C3 C 0.465886940 1.365018050 0.120368020 C4 C 0.433097650 1.055532910 0.125824730 C5 C 0.541800250 1.395050350 0.118779080 C6 C 0.510939120 1.069172580 0.124482390 C7 C 0.577155070 1.513055010 0.116338700 C8 C 0.622873700 1.236018630 0.120006290 C9 C 0.617028050 1.433670920 0.116952210 C10 C 0.588227770 1.119738530 0.122436850 C11 C 0.390065940 1.341726320 0.121774210 C12 C 0.312017290 1.310208280 0.123466050 C13 C 0.393457990 1.141268570 0.124969320 C14 C 0.426247250 1.450753720 0.119512500 C15 C 0.317544680 1.111236270 0.126558250 C16 C 0.348405780 1.437114050 0.120854850 C17 C 0.282189900 0.993231590 0.128998670 C18 C 0.236471260 1.270267990 0.125331140 C19 C 0.242316910 1.072615700 0.128385220 C20 C 0.271117190 1.386548090 0.122900580 N1 N 0.501953800 1.472324630 0.118172810 N2 N 0.357391100 1.033962010 0.127164490 O1 O 0.514488610 0.895241600 0.127235860 O2 O 0.344856320 1.611045040 0.118101540 H1 H 0.498745530 1.614611530 0.115738690 H2 H 0.437102220 0.902645500 0.128261080 H3 H 0.572846150 1.665904180 0.113965200 H4 H 0.654307330 1.175831110 0.120463300 H5 H 0.644042960 1.525979990 0.115024350 H6 H 0.591286100 0.966625360 0.124849360 H7 H 0.360599400 0.891675070 0.129598570 H8 H 0.422242680 1.603641120 0.117076150 H9 H 0.286498780 0.840382470 0.131372200 H10 H 0.205037620 1.330455530 0.124874200 H11 H 0.215301970 0.980306680 0.130313120 H12 H 0.268058830 1.539661280 0.120488040 C21 C 0.507112370 0.044742560 0.876642100 C22 C 0.586172030 0.014095240 0.882179570 C23 C 0.504762070 -0.155713390 0.880252750 C24 C 0.469968700 0.153348290 0.872325380 C25 C 0.581642560 -0.184899400 0.885580070 C26 C 0.548707120 0.140572930 0.877451470 C27 C 0.618011730 -0.302489300 0.890061950 C28 C 0.662768060 -0.024999540 0.887794680 C29 C 0.657906500 -0.222678380 0.891137850 C30 C 0.627116740 0.090873680 0.883361510 C31 C 0.428031070 -0.133264790 0.875132560 C32 C 0.348971380 -0.102617500 0.869595020 C33 C 0.430381340 0.067191130 0.871521840 C34 C 0.465174710 -0.241870550 0.879449310 C35 C 0.353500860 0.096377150 0.866194530 C36 C 0.386436290 -0.229095180 0.874323230 C37 C 0.317131710 0.213967070 0.861712610 C38 C 0.272375350 -0.063522720 0.863979810 C39 C 0.277236910 0.134156120 0.860636640 C40 C 0.308026670 -0.179395930 0.868412980 N3 N 0.541770570 -0.262600350 0.884492280 N4 N 0.393372820 0.174078070 0.867282350 O3 O 0.551361890 0.314509140 0.874366610 O4 O 0.383781500 -0.403031420 0.877407920 H13 H 0.539342370 -0.404892830 0.887184060 H14 H 0.473188230 0.306249780 0.869640100 H15 H 0.614468450 -0.455356570 0.892669250 H16 H 0.694228410 0.035524820 0.888676350 H17 H 0.685715860 -0.314669790 0.894632010 H18 H 0.629390150 0.243990860 0.880654180 H19 H 0.395801070 0.316370600 0.864590600 H20 H 0.461955190 -0.394772030 0.882134590 H21 H 0.320674940 0.366834290 0.859105280 H22 H 0.240914980 -0.124047090 0.863098080 H23 H 0.249427510 0.226147490 0.857142450 H24 H 0.305753240 -0.332513140 0.871120350 #END data_-169.425_quin_opt_61_6430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.5027 _cell_length_b 12.8987 _cell_length_c 7.067 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614164600 0.380110180 0.253852840 C2 C 0.691020260 0.380613780 0.272727190 C3 C 0.612863670 0.374242490 0.454269370 C4 C 0.577589500 0.382664010 0.150969930 C5 C 0.687603850 0.374703070 0.471999580 C6 C 0.654053440 0.383623900 0.152044060 C7 C 0.723465520 0.371920880 0.583972460 C8 C 0.765517310 0.380904080 0.300411400 C9 C 0.761773810 0.375013670 0.498417550 C10 C 0.730364200 0.383619830 0.190040240 C11 C 0.538292170 0.373661840 0.443254670 C12 C 0.461436500 0.373158170 0.424380340 C13 C 0.539593090 0.379529460 0.242838150 C14 C 0.574867250 0.371108040 0.546137610 C15 C 0.464852910 0.379068870 0.225107940 C16 C 0.498403300 0.370148150 0.545063490 C17 C 0.428991260 0.381851030 0.113135030 C18 C 0.386939460 0.372867760 0.396696100 C19 C 0.390682960 0.378758170 0.198689960 C20 C 0.422092570 0.370152010 0.507067260 N1 N 0.649303970 0.371698880 0.555450080 N2 N 0.503152770 0.382073100 0.141657470 O1 O 0.655778120 0.388735870 -0.021947380 O2 O 0.496678630 0.365036000 0.719054910 H1 H 0.647620370 0.367701020 0.697859940 H2 H 0.579968810 0.387143610 -0.002116740 H3 H 0.720779330 0.367378190 0.737062350 H4 H 0.795739930 0.383260570 0.235350550 H5 H 0.789201610 0.372854770 0.586115170 H6 H 0.731819140 0.388131380 0.036886150 H7 H 0.504836400 0.386071000 -0.000752430 H8 H 0.572487930 0.366628440 0.699224280 H9 H 0.431677410 0.386393690 -0.039954820 H10 H 0.356716830 0.370511210 0.461756970 H11 H 0.363255120 0.380917040 0.110992380 H12 H 0.420637600 0.365640500 0.660221390 #END data_-169.356_quin_opt_14_1580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1068 _cell_length_b 7.0791 _cell_length_c 32.59 _cell_angle_alpha 90.0 _cell_angle_beta 44.5195 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243511490 0.263630560 0.837527780 C2 C 0.240695620 0.240284480 0.761499120 C3 C 0.250351840 0.063457820 0.838016300 C4 C 0.241780080 0.368570930 0.874061350 C5 C 0.247496970 0.041371230 0.764102130 C6 C 0.238262960 0.363024230 0.798514180 C7 C 0.249662140 -0.072602720 0.728218420 C8 C 0.238437290 0.208285220 0.687735320 C9 C 0.245185980 0.010654400 0.690671580 C10 C 0.236235260 0.320612950 0.722924380 C11 C 0.253574590 0.078835870 0.911707070 C12 C 0.256390320 0.102181930 0.987735770 C13 C 0.246734100 0.279008590 0.911218600 C14 C 0.255306080 -0.026104520 0.875173520 C15 C 0.249588970 0.301095180 0.985132770 C16 C 0.258823200 -0.020557820 0.950720690 C17 C 0.247423730 0.415069160 1.021016460 C18 C 0.258648440 0.134181190 1.061499600 C19 C 0.251899750 0.331812010 1.058563350 C20 C 0.260850480 0.021853460 1.026310540 N1 N 0.251956010 -0.039779630 0.801638030 N2 N 0.245130010 0.382246010 0.947596880 O1 O 0.232317430 0.536770750 0.797497800 O2 O 0.264768380 -0.194304370 0.951737140 H1 H 0.257216910 -0.181944260 0.802661370 H2 H 0.236449770 0.521387230 0.872327570 H3 H 0.254888020 -0.225413270 0.730279400 H4 H 0.234963350 0.271533430 0.658108790 H5 H 0.246970080 -0.078567540 0.663206910 H6 H 0.231030090 0.473557080 0.722087020 H7 H 0.239869170 0.524410690 0.946573490 H8 H 0.260636390 -0.178920820 0.876907300 H9 H 0.242197780 0.567879660 1.018955530 H10 H 0.262122240 0.070932960 1.091126180 H11 H 0.250115590 0.421033910 1.086028070 H12 H 0.266055720 -0.131090690 1.027147920 #END data_-169.354_quin_opt_18_9522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 13.4946 _cell_length_b 7.0671 _cell_length_c 16.3374 _cell_angle_alpha 90.0 _cell_angle_beta 71.5922 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.878642990 0.248101650 -0.260336710 C2 C 0.879232410 0.226193150 -0.413316240 C3 C 0.874035940 0.047633240 -0.255798510 C4 C 0.880565990 0.352477920 -0.188460200 C5 C 0.874575710 0.026951700 -0.404560830 C6 C 0.881499530 0.348392970 -0.340816680 C7 C 0.872482150 -0.086490140 -0.474939620 C8 C 0.879665500 0.195564710 -0.561529900 C9 C 0.875021180 -0.002397230 -0.552131730 C10 C 0.881702160 0.307375490 -0.492539900 C11 C 0.873418790 0.061590760 -0.107326530 C12 C 0.872829310 0.083499240 0.045653050 C13 C 0.878025780 0.262059160 -0.111864680 C14 C 0.871495840 -0.042785540 -0.179202990 C15 C 0.877486010 0.282740700 0.036897640 C16 C 0.870562290 -0.038700590 -0.026846510 C17 C 0.879579530 0.396182560 0.107276390 C18 C 0.872396110 0.114127700 0.193866720 C19 C 0.877040440 0.312089650 0.184468540 C20 C 0.870359450 0.002316920 0.124876710 N1 N 0.872112250 -0.055035460 -0.327413000 N2 N 0.879949500 0.364727830 -0.040250140 O1 O 0.885516900 0.522406230 -0.345945390 O2 O 0.866544750 -0.212713850 -0.021717750 H1 H 0.869011810 -0.197448400 -0.322723180 H2 H 0.884081910 0.505549230 -0.194682380 H3 H 0.868902860 -0.239553860 -0.468090390 H4 H 0.881600320 0.259470620 -0.622402290 H5 H 0.873402110 -0.091218780 -0.605946650 H6 H 0.885250310 0.460551550 -0.496931800 H7 H 0.883049970 0.507140810 -0.044940060 H8 H 0.867979910 -0.195856850 -0.172980820 H9 H 0.883158790 0.549246240 0.100427250 H10 H 0.870461220 0.050221780 0.254739150 H11 H 0.878659470 0.400911140 0.238283550 H12 H 0.866811330 -0.150859170 0.129268660 C21 C 0.374879870 1.260779530 1.165866880 C22 C 0.370095080 1.282081860 1.319911410 C23 C 0.369502660 1.461188100 1.163968260 C24 C 0.379763220 1.156725280 1.092213820 C25 C 0.364818840 1.481279690 1.313781870 C26 C 0.375425910 1.160212500 1.245424650 C27 C 0.359775060 1.594402570 1.386026440 C28 C 0.365278580 1.312120570 1.469243270 C29 C 0.360042690 1.510041710 1.462456880 C30 C 0.370209810 1.200622230 1.398431050 C31 C 0.374068650 1.447817940 1.014498560 C32 C 0.378853370 1.426515620 0.860454020 C33 C 0.379445790 1.247409380 1.016397170 C34 C 0.369185340 1.551872210 1.088151560 C35 C 0.384129610 1.227317790 0.866583560 C36 C 0.373522640 1.548385000 0.934940730 C37 C 0.389173350 1.114194880 0.794339050 C38 C 0.383669760 1.396476890 0.711122210 C39 C 0.388905650 1.198555750 0.717908600 C40 C 0.378738530 1.507975230 0.781934430 N3 N 0.364635210 1.563535880 1.237354300 N4 N 0.384313280 1.145061630 0.943011070 O3 O 0.380070890 0.986246680 1.248263210 O4 O 0.368877490 1.722350810 0.932102210 H13 H 0.361039750 1.705914870 1.234440310 H14 H 0.383772000 1.003688550 1.096445250 H15 H 0.355724040 1.747433250 1.381194370 H16 H 0.365410990 1.248002230 1.529553270 H17 H 0.356158380 1.598619020 1.517711390 H18 H 0.374314760 1.047488600 1.400800010 H19 H 0.387908760 1.002682600 0.945925130 H20 H 0.365176560 1.704908940 1.083920130 H21 H 0.393224340 0.961164240 0.799171050 H22 H 0.383537290 1.460595250 0.650812200 H23 H 0.392789930 1.109978490 0.662654020 H24 H 0.374633620 1.661108890 0.779565410 #END data_-169.351_quin_opt_15_21248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 30.0955 _cell_length_b 3.8692 _cell_length_c 25.5709 _cell_angle_alpha 90.0 _cell_angle_beta 92.5647 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043511630 0.195846110 0.114250710 C2 C 0.122684450 0.383393760 0.108432420 C3 C 0.043940760 0.333962970 0.165677730 C4 C 0.004999300 0.040651250 0.092997890 C5 C 0.120935000 0.515772440 0.159869890 C6 C 0.083620100 0.214615310 0.082694530 C7 C 0.158787960 0.675882190 0.183535960 C8 C 0.199500390 0.572013560 0.105177390 C9 C 0.197405110 0.702724310 0.156338960 C10 C 0.162393770 0.414553230 0.081828960 C11 C -0.032830470 0.157474490 0.173163820 C12 C -0.112003300 -0.030073380 0.178982130 C13 C -0.033259610 0.019357410 0.121736820 C14 C 0.005681820 0.312669410 0.194416640 C15 C -0.110253840 -0.162452060 0.127544660 C16 C -0.072938970 0.138705360 0.204720000 C17 C -0.148106770 -0.322561880 0.103878580 C18 C -0.188819210 -0.218693470 0.182237170 C19 C -0.186723930 -0.349404210 0.131075610 C20 C -0.151712590 -0.061233140 0.205585600 N1 N 0.082304410 0.487545930 0.186521910 N2 N -0.071623290 -0.134225490 0.100892640 O1 O 0.083858210 0.096087120 0.037963700 O2 O -0.073177070 0.257233040 0.249450870 H1 H 0.081805190 0.584489220 0.223131090 H2 H 0.006098680 -0.061768070 0.053528350 H3 H 0.157380800 0.777438970 0.223061240 H4 H 0.229989770 0.594869170 0.084346360 H5 H 0.226370250 0.826712080 0.174959460 H6 H 0.162536760 0.310113180 0.042461200 H7 H -0.071124040 -0.231168630 0.064283440 H8 H 0.004582440 0.415088730 0.233886180 H9 H -0.146699650 -0.424118810 0.064353330 H10 H -0.219308590 -0.241549300 0.203068220 H11 H -0.215689100 -0.473392140 0.112455120 H12 H -0.151855610 0.043206980 0.244953370 C21 C 0.462164690 0.195846100 0.429415460 C22 C 0.382991860 0.383393740 0.435233750 C23 C 0.461735550 0.333962960 0.377988430 C24 C 0.500677010 0.040651230 0.450668280 C25 C 0.384741320 0.515772430 0.383796280 C26 C 0.422056210 0.214615300 0.460971630 C27 C 0.346888360 0.675882190 0.360130200 C28 C 0.306175930 0.572013550 0.438488770 C29 C 0.308271200 0.702724300 0.387327210 C30 C 0.343282540 0.414553210 0.461837200 C31 C 0.538506780 0.157474470 0.370502340 C32 C 0.617679610 -0.030073400 0.364684030 C33 C 0.538935920 0.019357390 0.421929350 C34 C 0.499994490 0.312669400 0.349249520 C35 C 0.615930160 -0.162452080 0.416121500 C36 C 0.578615290 0.138705340 0.338946160 C37 C 0.653783080 -0.322561910 0.439787580 C38 C 0.694495520 -0.218693490 0.361428990 C39 C 0.692400240 -0.349404240 0.412590560 C40 C 0.657388900 -0.061233150 0.338080560 N3 N 0.423371910 0.487545920 0.357144250 N4 N 0.577299600 -0.134225510 0.442773520 O3 O 0.421818100 0.096087100 0.505702460 O4 O 0.578853380 0.257233030 0.294215290 H13 H 0.423871120 0.584489220 0.320535070 H14 H 0.499577630 -0.061768090 0.490137810 H15 H 0.348295520 0.777438970 0.320604920 H16 H 0.275686540 0.594869160 0.459319800 H17 H 0.279306070 0.826712080 0.368706700 H18 H 0.343139550 0.310113170 0.501204960 H19 H 0.576800350 -0.231168650 0.479382730 H20 H 0.501093870 0.415088720 0.309779990 H21 H 0.652375960 -0.424118840 0.479312840 H22 H 0.724984910 -0.241549320 0.340597940 H23 H 0.721365420 -0.473392170 0.431211040 H24 H 0.657531930 0.043206960 0.298712800 #END data_-169.347_quin_opt_14_9868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6017 _cell_length_b 7.0602 _cell_length_c 14.3541 _cell_angle_alpha 90.0 _cell_angle_beta 90.6037 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.042619370 -0.258576630 0.601009740 C2 C 0.110433050 -0.279679700 0.680284160 C3 C -0.047859840 -0.459196510 0.603626750 C4 C -0.114236790 -0.154510570 0.561473790 C5 C 0.101006270 -0.479102110 0.680668920 C6 C 0.038291570 -0.157791500 0.639948740 C7 C 0.171062640 -0.592239920 0.719689080 C8 C 0.258635170 -0.309521420 0.757371830 C9 C 0.248577350 -0.507668920 0.757386080 C10 C 0.189982350 -0.198013020 0.719087170 C11 C -0.196506500 -0.446005700 0.526949060 C12 C -0.349558930 -0.424902660 0.447674580 C13 C -0.191266040 -0.245385850 0.524331990 C14 C -0.124889150 -0.550071780 0.566485020 C15 C -0.340132150 -0.225480250 0.447289820 C16 C -0.277417510 -0.546790850 0.488010070 C17 C -0.410188440 -0.112342410 0.408269650 C18 C -0.497760980 -0.395060930 0.370586840 C19 C -0.487703160 -0.196913430 0.370572590 C20 C -0.429108160 -0.506569340 0.408871500 N1 N 0.023525660 -0.561561410 0.642960670 N2 N -0.262651600 -0.143020970 0.484998070 O1 O 0.044024690 0.016361180 0.638295730 O2 O -0.283150560 -0.720943570 0.489662940 H1 H 0.018217480 -0.704060320 0.644186270 H2 H -0.107461820 -0.001312300 0.560880210 H3 H 0.163698160 -0.745443480 0.719920690 H4 H 0.319761610 -0.245242030 0.787150300 H5 H 0.302119650 -0.596254620 0.787293380 H6 H 0.194897960 -0.044712830 0.717577380 H7 H -0.257343360 -0.000522010 0.483772530 H8 H -0.131664120 -0.703270050 0.567078600 H9 H -0.402824030 0.040861100 0.408037980 H10 H -0.558887420 -0.459340360 0.340808290 H11 H -0.541245520 -0.108327790 0.340665220 H12 H -0.434023840 -0.659869550 0.410381290 #END data_-169.337_quin_opt_19_1897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 7.0759 _cell_length_b 32.5039 _cell_length_c 6.4353 _cell_angle_alpha 90.0105 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637807970 0.709771930 0.250090610 C2 C 0.659838570 0.786584980 0.249981570 C3 C 0.838194000 0.708068580 0.249966550 C4 C 0.533407230 0.673405830 0.250306840 C5 C 0.858998070 0.782768450 0.249766060 C6 C 0.537625060 0.749862790 0.250093590 C7 C 0.972456040 0.818403030 0.249638610 C8 C 0.690575960 0.861022060 0.250022550 C9 C 0.888456800 0.856880970 0.249783870 C10 C 0.578751780 0.826092710 0.250089220 C11 C 0.824106070 0.633524070 0.250310000 C12 C 0.802075480 0.556711010 0.250418890 C13 C 0.623720060 0.635227410 0.250433920 C14 C 0.928506830 0.669890140 0.250093840 C15 C 0.602915990 0.560527530 0.250634400 C16 C 0.924289010 0.593433190 0.250307080 C17 C 0.489457980 0.524892980 0.250761790 C18 C 0.771338090 0.482273940 0.250377710 C19 C 0.573457250 0.486415020 0.250616390 C20 C 0.883162270 0.517203290 0.250311040 N1 N 0.940890410 0.744303210 0.249676270 N2 N 0.521023670 0.598992750 0.250724260 O1 O 0.363683590 0.751936820 0.250220110 O2 O 1.098230480 0.591359150 0.250180220 H1 H 1.083230010 0.742334170 0.249953280 H2 H 0.380402770 0.676092390 0.250357010 H3 H 1.125456770 0.815409460 0.249471150 H4 H 0.626743890 0.891373600 0.250110770 H5 H 0.977287710 0.884131030 0.249743250 H6 H 0.425637860 0.827855200 0.250226000 H7 H 0.378684030 0.600961830 0.250447330 H8 H 1.081511290 0.667203580 0.250043660 H9 H 0.336457300 0.527886510 0.250929180 H10 H 0.835170180 0.451922380 0.250289350 H11 H 0.484626390 0.459164930 0.250656940 H12 H 1.036276210 0.515440770 0.250174330 C21 C 1.655158590 0.209771930 0.249910240 C22 C 1.633127810 0.286584980 0.250016960 C23 C 1.454772560 0.208068560 0.250031420 C24 C 1.759559410 0.173405820 0.249696470 C25 C 1.433968320 0.282768450 0.250229670 C26 C 1.755341410 0.249862800 0.249907670 C27 C 1.320510260 0.318403030 0.250354560 C28 C 1.602390250 0.361022060 0.249973610 C29 C 1.404509410 0.356880970 0.250209520 C30 C 1.714214510 0.326092720 0.249909470 C31 C 1.468860670 0.133524040 0.249690110 C32 C 1.490891440 0.056710970 0.249583530 C33 C 1.669246680 0.135227390 0.249569060 C34 C 1.364459820 0.169890110 0.249903810 C35 C 1.690050920 0.060527500 0.249370810 C36 C 1.368677830 0.093433140 0.249692610 C37 C 1.803509010 0.024892950 0.249246000 C38 C 1.521629000 -0.017726090 0.249627090 C39 C 1.719509840 -0.013585010 0.249391180 C40 C 1.409804740 0.017203250 0.249691220 N3 N 1.352076060 0.244303200 0.250319270 N4 N 1.771943150 0.098992720 0.249281150 O3 O 1.929282870 0.251936840 0.249783630 O4 O 1.194736350 0.091359100 0.249816990 H13 H 1.209736470 0.242334130 0.250040250 H14 H 1.912563870 0.176092400 0.249648450 H15 H 1.167509530 0.315409450 0.250519870 H16 H 1.666222250 0.391373600 0.249885530 H17 H 1.315678440 0.384131020 0.250248140 H18 H 1.867328420 0.327855220 0.249774870 H19 H 1.914282790 0.100961840 0.249560100 H20 H 1.211455360 0.167203540 0.249951830 H21 H 1.956509690 0.027886490 0.249080760 H22 H 1.457796980 -0.048077650 0.249715300 H23 H 1.808340760 -0.040835090 0.249352620 H24 H 1.256690800 0.015440720 0.249825750 #END data_-169.323_quin_opt_1_2452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 7.92 _cell_length_b 7.0601 _cell_length_c 11.9012 _cell_angle_alpha 115.5249 _cell_angle_beta 142.4944 _cell_angle_gamma 72.2336 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536779150 0.355136220 0.698451470 C2 C 0.688520740 0.510186680 1.003112940 C3 C 0.567434140 0.559789030 0.719610380 C4 C 0.449158540 0.184367720 0.541208760 C5 C 0.714775470 0.709945030 1.015755700 C6 C 0.597049800 0.320369370 0.841937420 C7 C 0.802639500 0.888823260 1.171432680 C8 C 0.837352770 0.670144390 1.299733360 C9 C 0.862734540 0.868023000 1.310911600 C10 C 0.751049420 0.494181250 1.147022350 C11 C 0.421717160 0.416836430 0.425083820 C12 C 0.269975370 0.261785990 0.120422220 C13 C 0.391061970 0.212183630 0.403924790 C14 C 0.509337820 0.587604900 0.582326470 C15 C 0.243720640 0.062027640 0.107779470 C16 C 0.361446560 0.451603260 0.281597800 C17 C 0.155856560 -0.116850560 -0.047897450 C18 C 0.121143090 0.101828320 -0.176198260 C19 C 0.095761330 -0.096050300 -0.187376490 C20 C 0.207446450 0.277791460 -0.023487240 N1 N 0.654416980 0.728576640 0.876061520 N2 N 0.304079180 0.043395990 0.247473580 O1 O 0.571612580 0.143746410 0.825918870 O2 O 0.386883330 0.628226270 0.297616170 H1 H 0.675192740 0.872587200 0.888297010 H2 H 0.428368080 0.030497470 0.530472890 H3 H 0.822688020 1.042178290 1.180902370 H4 H 0.885135380 0.656254730 1.410079410 H5 H 0.930349230 1.006947160 1.430276290 H6 H 0.728568500 0.338594440 1.132686670 H7 H 0.283303570 -0.100614550 0.235238280 H8 H 0.530128270 0.741475160 0.593062330 H9 H 0.135807890 -0.270205610 -0.057367320 H10 H 0.073360290 0.115718000 -0.286544430 H11 H 0.028146480 -0.234974460 -0.306741370 H12 H 0.229927410 0.433378250 -0.009151620 #END data_-169.323_quin_opt_15_9263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.0899 _cell_length_b 7.1043 _cell_length_c 31.0992 _cell_angle_alpha 90.0 _cell_angle_beta 117.1816 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083491780 1.160950450 0.225895720 C2 C -0.067441980 1.169130520 0.145295020 C3 C 0.083227120 1.360686690 0.225987450 C4 C 0.156609280 1.063554280 0.264859360 C5 C -0.063516560 1.368024620 0.147599370 C6 C 0.006726200 1.054070640 0.184769600 C7 C -0.135389560 1.474565390 0.109334950 C8 C -0.213918730 1.186400430 0.067124280 C9 C -0.209327410 1.384080150 0.069776630 C10 C -0.143440680 1.081359710 0.104630400 C11 C 0.229504160 1.360004480 0.304171720 C12 C 0.380437980 1.351824430 0.384772420 C13 C 0.229768880 1.160268260 0.304079990 C14 C 0.156386690 1.457400680 0.265208110 C15 C 0.376512570 1.152930330 0.382468070 C16 C 0.306269770 1.466884320 0.345297880 C17 C 0.448385530 1.046389520 0.420732450 C18 C 0.526914770 1.334554510 0.462943120 C19 C 0.522323450 1.136874790 0.460290770 C20 C 0.456436710 1.439595230 0.425437000 N1 N 0.010419080 1.456410510 0.187167890 N2 N 0.302576960 1.064544470 0.342899580 O1 O 0.005783440 0.880586570 0.184068640 O2 O 0.307212630 1.640368400 0.345998800 H1 H 0.011616460 1.598422830 0.188066140 H2 H 0.154107170 0.910798130 0.263333850 H3 H -0.132252650 1.627373270 0.111169510 H4 H -0.272277840 1.117440710 0.035897430 H5 H -0.264342810 1.467611310 0.040504190 H6 H -0.144153810 0.928659630 0.104082210 H7 H 0.301379480 0.922532090 0.342001300 H8 H 0.158888800 1.610156830 0.266733630 H9 H 0.445248720 0.893581700 0.418897930 H10 H 0.585273940 1.403514250 0.494169970 H11 H 0.577338940 1.053343680 0.489563250 H12 H 0.457149880 1.592295340 0.425985230 #END data_-169.303_quin_opt_33_1608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 16.3507 _cell_length_b 15.5809 _cell_length_c 7.0611 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 124.9899 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126601230 0.124660050 0.766486250 C2 C -0.024071540 0.128306300 0.744153820 C3 C 0.132244250 0.128576610 0.565815170 C4 C 0.196888140 0.121116890 0.871169860 C5 C -0.014317270 0.132062420 0.544715330 C6 C 0.046678250 0.124335420 0.866673480 C7 C -0.083036700 0.135802410 0.430967010 C8 C -0.169933140 0.132103430 0.713115390 C9 C -0.159562690 0.135808270 0.514957740 C10 C -0.102597260 0.128395730 0.825223110 C11 C 0.278618980 0.125305180 0.580193460 C12 C 0.429291740 0.121658870 0.602525870 C13 C 0.272975960 0.121388560 0.780864520 C14 C 0.208332150 0.128848390 0.475509830 C15 C 0.419537470 0.117902750 0.801964350 C16 C 0.358542030 0.125629850 0.480006210 C17 C 0.488256820 0.114162720 0.915712710 C18 C 0.575153260 0.117861640 0.633564300 C19 C 0.564782800 0.114156790 0.831721950 C20 C 0.507817370 0.121569330 0.521456570 N1 N 0.062174910 0.132042450 0.462836310 N2 N 0.343045360 0.117922750 0.883843350 O1 O 0.040615460 0.120970440 1.040860930 O2 O 0.364604730 0.128994650 0.305818730 H1 H 0.067777460 0.134976240 0.320309020 H2 H 0.189844140 0.118162710 1.024385670 H3 H -0.075422670 0.138684420 0.277752090 H4 H -0.230276320 0.132143830 0.776936400 H5 H -0.212072900 0.138738730 0.425903730 H6 H -0.107802790 0.125443810 0.978554630 H7 H 0.337442750 0.114989000 1.026370690 H8 H 0.215376140 0.131802560 0.322294020 H9 H 0.480642860 0.111280670 1.068927570 H10 H 0.635496430 0.117821160 0.569743270 H11 H 0.617293080 0.111226290 0.920775910 H12 H 0.513022980 0.124521290 0.368125040 C21 C 0.477662450 0.628167280 0.630683370 C22 C 0.630084730 0.627554820 0.610916790 C23 C 0.471794730 0.622602780 0.430082380 C24 C 0.406692960 0.631119810 0.734084550 C25 C 0.620005380 0.621976640 0.411484840 C26 C 0.558596100 0.630943650 0.732140000 C27 C 0.689434270 0.618819730 0.298993030 C28 C 0.777718000 0.626777420 0.582358810 C29 C 0.767002600 0.621222470 0.384198020 C30 C 0.709654600 0.629859300 0.693239090 C31 C 0.323850320 0.623116620 0.441956230 C32 C 0.171427980 0.623729020 0.461722800 C33 C 0.329717970 0.628681060 0.642557210 C34 C 0.394819780 0.620164140 0.338555020 C35 C 0.181507330 0.629307190 0.661154750 C36 C 0.242916640 0.620340290 0.340499560 C37 C 0.112078470 0.632464070 0.773646590 C38 C 0.023794670 0.624506320 0.490280800 C39 C 0.034510080 0.630061260 0.688441590 C40 C 0.091858070 0.621424430 0.379400510 N3 N 0.542503270 0.619659680 0.328386410 N4 N 0.259009400 0.631624200 0.744253150 O3 O 0.564878570 0.635783660 0.906284870 O4 O 0.236634080 0.615500110 0.166354700 H13 H 0.536926460 0.615890440 0.185855130 H14 H 0.413916610 0.635347000 0.887296250 H15 H 0.681567990 0.614533400 0.145781250 H16 H 0.838867310 0.628592810 0.647141110 H17 H 0.820085820 0.618780190 0.296101620 H18 H 0.715066160 0.634132540 0.846529030 H19 H 0.264586310 0.635393460 0.886784470 H20 H 0.387596130 0.615936950 0.185343310 H21 H 0.119944650 0.636750370 0.926858330 H22 H -0.037354700 0.622690850 0.425498490 H23 H -0.018573240 0.632503510 0.776537940 H24 H 0.086446490 0.617151230 0.226110540 #END data_-169.294_quin_opt_15_13310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.8832 _cell_length_b 29.1107 _cell_length_c 18.9203 _cell_angle_alpha 90.0 _cell_angle_beta 137.7486 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.003391830 0.094927780 -0.028860110 C2 C -0.159565810 0.014280640 -0.079799270 C3 C 0.244331480 0.077508450 0.064163780 C4 C -0.030450800 0.142092700 -0.047757910 C5 C 0.085096690 -0.000859010 0.014365000 C6 C -0.213610660 0.063515000 -0.106535100 C7 C 0.131466690 -0.048143690 0.037964760 C8 C -0.306347360 -0.064772360 -0.124904730 C9 C -0.062403990 -0.079457450 -0.031061710 C10 C -0.352539060 -0.018363950 -0.148303100 C11 C 0.411161070 0.155072200 0.116876030 C12 C 0.574118730 0.235719350 0.167815250 C13 C 0.170221430 0.172491550 0.023852210 C14 C 0.445003810 0.107907310 0.135773850 C15 C 0.329456220 0.250859010 0.073650980 C16 C 0.628163670 0.186485000 0.194551050 C17 C 0.283086100 0.298143660 0.050051200 C18 C 0.720900170 0.314772350 0.212920750 C19 C 0.476956800 0.329457440 0.119077730 C20 C 0.767091870 0.268363930 0.236319110 N1 N 0.276462420 0.030642270 0.082404490 N2 N 0.138090610 0.219357750 0.005611510 O1 O -0.424213400 0.078026320 -0.187760530 O2 O 0.838766330 0.171973690 0.275776570 H1 H 0.449580250 0.019038510 0.148997060 H2 H -0.217842130 0.153976830 -0.119876800 H3 H 0.319575290 -0.059711440 0.110354190 H4 H -0.456413150 -0.089704390 -0.178236870 H5 H -0.024483770 -0.115815280 -0.012082440 H6 H -0.537761740 -0.005526030 -0.219758590 H7 H -0.035027350 0.230961470 -0.060981130 H8 H 0.632395140 0.096023180 0.207892740 H9 H 0.094977640 0.309711450 -0.022338160 H10 H 0.870965990 0.339704390 0.266252940 H11 H 0.439036720 0.365815310 0.100098530 H12 H 0.952314670 0.255526040 0.307774630 C21 C 0.911161040 0.844927770 0.616876060 C22 C 1.074118590 0.764280630 0.667815190 C23 C 0.670221330 0.827508450 0.523852200 C24 C 0.945003730 0.892092690 0.635773870 C25 C 0.829456040 0.749140980 0.573650940 C26 C 1.128163510 0.813514980 0.694551030 C27 C 0.783085970 0.701856310 0.550051170 C28 C 1.220900050 0.685227620 0.712920610 C29 C 0.976956630 0.670542530 0.619077620 C30 C 1.267091820 0.731636030 0.736318990 C31 C 0.503391830 0.905072210 0.471139970 C32 C 0.340434250 0.985719360 0.420200790 C33 C 0.744331510 0.922491550 0.564163780 C34 C 0.469549020 0.857907310 0.452242140 C35 C 0.585096810 1.000859010 0.514365040 C36 C 0.286389240 0.936485020 0.393464990 C37 C 0.631466990 1.048143660 0.537964830 C38 C 0.193652900 1.064772360 0.375095330 C39 C 0.437596320 1.079457450 0.468938320 C40 C 0.147461130 1.018363950 0.351696950 N3 N 0.638090330 0.780642270 0.505611470 N4 N 0.776462400 0.969357740 0.582404490 O3 O 1.338766300 0.828026300 0.775776440 O4 O 0.075786530 0.921973700 0.312239480 H13 H 0.464972470 0.769038520 0.439018920 H14 H 1.132395090 0.903976810 0.707892740 H15 H 0.594977330 0.690288560 0.477661750 H16 H 1.370965830 0.660295590 0.766252740 H17 H 0.939036370 0.634184710 0.600098350 H18 H 1.452314540 0.744473950 0.807774470 H19 H 0.949580400 0.980961460 0.648997110 H20 H 0.282157650 0.846023190 0.380123270 H21 H 0.819575500 1.059711440 0.610354170 H22 H 0.043587100 1.089704410 0.321763150 H23 H 0.475516450 1.115815320 0.487917530 H24 H -0.037761700 1.005526060 0.280241450 #END data_-169.283_quin_opt_15_16498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 7.0491 _cell_length_b 31.9584 _cell_length_c 16.6177 _cell_angle_alpha 90.0 _cell_angle_beta 51.6441 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195103920 0.872948010 0.344204790 C2 C 0.160655470 0.794957460 0.347454570 C3 C 0.404537430 0.868162460 0.337589520 C4 C 0.113865830 0.912919120 0.345675220 C5 C 0.370329200 0.792337810 0.340816850 C6 C 0.061102270 0.835864800 0.349543930 C7 C 0.461584110 0.752808660 0.338967500 C8 C 0.137126330 0.719074470 0.350222840 C9 C 0.345697870 0.716822860 0.343622020 C10 C 0.047003150 0.757841280 0.352084420 C11 C 0.445704260 0.943612640 0.334078820 C12 C 0.480152650 1.021603200 0.330829110 C13 C 0.236270690 0.948398210 0.340694150 C14 C 0.526942440 0.903641550 0.332608350 C15 C 0.270478930 1.024222860 0.337466820 C16 C 0.579706010 0.980695880 0.328739640 C17 C 0.179223920 1.063751980 0.339316210 C18 C 0.503681630 1.097486190 0.328060940 C19 C 0.295110090 1.099737800 0.334661760 C20 C 0.593804810 1.058719380 0.326199360 N1 N 0.484053250 0.828379060 0.336204920 N2 N 0.156754970 0.988181630 0.342078710 O1 O -0.121124180 0.839419710 0.355307310 O2 O 0.761932230 0.977140970 0.322976430 H1 H 0.633627760 0.825742600 0.331287230 H2 H -0.047109740 0.915178900 0.350818990 H3 H 0.622706880 0.750858140 0.333865980 H4 H 0.048219380 0.690610070 0.353827530 H5 H 0.417668770 0.686527370 0.342111760 H6 H -0.113339720 0.761034050 0.357141940 H7 H 0.007180420 0.990818050 0.346996380 H8 H 0.687918020 0.901381780 0.327464580 H9 H 0.018101180 1.065702540 0.344417760 H10 H 0.592588530 1.125950590 0.324456310 H11 H 0.223139230 1.130033330 0.336172040 H12 H 0.754147780 1.055526630 0.321141800 C21 C 0.926678520 0.320995480 0.093028240 C22 C 0.892991840 0.242943500 0.099860750 C23 C 0.717043180 0.323009880 0.099078730 C24 C 1.040975020 0.357816160 0.086944090 C25 C 0.684996450 0.247103660 0.105657390 C26 C 1.026070870 0.280100260 0.093141010 C27 C 0.561252550 0.211039990 0.112008700 C28 C 0.850412620 0.167320050 0.106846950 C29 C 0.643817530 0.171808180 0.112566110 C30 C 0.972387300 0.202668750 0.100573560 C31 C 0.741935920 0.398768590 0.092792500 C32 C 0.775622670 0.476820590 0.085959920 C33 C 0.951571340 0.396754200 0.086741940 C34 C 0.627639350 0.361947940 0.098876690 C35 C 0.983618060 0.472660420 0.080163280 C36 C 0.642543500 0.439663840 0.092679760 C37 C 1.107362030 0.508724060 0.073811940 C38 C 0.818202040 0.552444020 0.078973610 C39 C 1.024797130 0.547955890 0.073254460 C40 C 0.696227360 0.517095320 0.085247010 N3 N 0.604600140 0.286319950 0.105062640 N4 N 1.064014300 0.433444160 0.080758070 O3 O 1.207945680 0.277746500 0.087946320 O4 O 0.460668910 0.442017590 0.097874280 H13 H 0.455552020 0.288524850 0.109479120 H14 H 1.200878910 0.354868900 0.082414140 H15 H 0.401473630 0.214298570 0.116455960 H16 H 0.913015070 0.136377120 0.107349330 H17 H 0.546984130 0.144233290 0.117515530 H18 H 1.132476430 0.200661240 0.096008300 H19 H 1.213062420 0.431239220 0.076341620 H20 H 0.467735460 0.364895200 0.103406640 H21 H 1.267140960 0.505465520 0.069364640 H22 H 0.755599670 0.583386970 0.078471170 H23 H 1.121630530 0.575530820 0.068305000 H24 H 0.536138160 0.519102850 0.089812310 #END data_-169.282_quin_opt_14_9494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.48 _cell_length_b 7.0595 _cell_length_c 24.9883 _cell_angle_alpha 91.483 _cell_angle_beta 126.1424 _cell_angle_gamma 80.5904 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.746355690 1.175005680 -0.004227740 C2 C 0.824567160 1.122714640 -0.081419790 C3 C 0.763365030 1.370334050 -0.004228710 C4 C 0.700480690 1.108952480 0.033092560 C5 C 0.839437480 1.318860280 -0.079268070 C6 C 0.776763140 1.039758110 -0.043561560 C7 C 0.885362790 1.394390400 -0.115955730 C8 C 0.901122010 1.081150520 -0.156342490 C9 C 0.915569350 1.276365580 -0.153848370 C10 C 0.856092130 1.006510660 -0.120360960 C11 C 0.687963730 1.428184390 0.070560630 C12 C 0.609752350 1.480475430 0.147752730 C13 C 0.670954480 1.232856010 0.070561650 C14 C 0.733838660 1.494237650 0.033240350 C15 C 0.594882030 1.284329790 0.145601010 C16 C 0.657556200 1.563432020 0.109894460 C17 C 0.548956800 1.208799590 0.182288670 C18 C 0.533197670 1.522039480 0.222675470 C19 C 0.518750320 1.326824420 0.220181360 C20 C 0.578227550 1.596679330 0.186693940 N1 N 0.809006630 1.434848680 -0.041383780 N2 N 0.625312800 1.168341450 0.107716730 O1 O 0.762574320 0.869640850 -0.044162570 O2 O 0.671745270 1.733549210 0.110495570 H1 H 0.820065430 1.574405600 -0.040714890 H2 H 0.688899190 0.958472310 0.031714630 H3 H 0.896727030 1.545134360 -0.114240460 H4 H 0.925193970 0.990392280 -0.186246810 H5 H 0.950838600 1.336136900 -0.181935970 H6 H 0.843520760 0.856829340 -0.120833020 H7 H 0.614253990 1.028784460 0.107047780 H8 H 0.745420150 1.644717820 0.034618270 H9 H 0.537592570 1.058055700 0.180573450 H10 H 0.509125800 1.612797710 0.252579840 H11 H 0.483481090 1.267053170 0.248269010 H12 H 0.590798830 1.746360730 0.187166010 C21 C 0.175998250 0.726200990 0.569236620 C22 C 0.101426770 0.776963770 0.647658720 C23 C 0.186905960 0.924104910 0.570004420 C24 C 0.207052810 0.609038570 0.530962230 C25 C 0.114286510 0.972876130 0.646237760 C26 C 0.131924500 0.642042120 0.608770960 C27 C 0.084438990 1.098717600 0.683904210 C28 C 0.029708450 0.835426650 0.723810150 C29 C 0.042810440 1.029954910 0.722036980 C30 C 0.058893250 0.711481860 0.686866930 C31 C 0.259792100 0.882016030 0.494049580 C32 C 0.334363500 0.831253300 0.415627440 C33 C 0.248884300 0.684112150 0.493281740 C34 C 0.228737630 0.999178460 0.532323970 C35 C 0.321503760 0.635340940 0.417048400 C36 C 0.303865930 0.966174900 0.454515240 C37 C 0.351351200 0.509499460 0.379381950 C38 C 0.406081650 0.772790460 0.339475970 C39 C 0.392979660 0.578262190 0.341249140 C40 C 0.376896850 0.896735250 0.376419190 N3 N 0.155845990 1.039544800 0.608105080 N4 N 0.279944360 0.568672270 0.455181070 O3 O 0.121884930 0.470475450 0.608715170 O4 O 0.313905250 1.137741660 0.454570950 H13 H 0.164613240 1.179759620 0.607968680 H14 H 0.197328390 0.458460300 0.531775380 H15 H 0.094377400 1.249200990 0.682749430 H16 H -0.003035070 0.783596100 0.753913530 H17 H 0.020124570 1.128224490 0.750881090 H18 H 0.050136930 0.560429300 0.686759820 H19 H 0.271177120 0.428457400 0.455317530 H20 H 0.238462050 1.149756730 0.531510810 H21 H 0.341412780 0.359016120 0.380536680 H22 H 0.438825080 0.824621050 0.309372540 H23 H 0.415665520 0.479992660 0.312404970 H24 H 0.385653250 1.047787800 0.376526290 #END data_-169.196_quin_opt_14_5841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 16.2779 _cell_length_b 12.877 _cell_length_c 7.0584 _cell_angle_alpha 90.0 _cell_angle_beta 98.0891 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.777584610 0.574304730 -0.150019290 C2 C 0.622758370 0.580843770 -0.177873410 C3 C 0.770212200 0.582732500 -0.352152240 C4 C 0.855941630 0.567251010 -0.041976220 C5 C 0.619677240 0.589017930 -0.378620690 C6 C 0.702784060 0.572946190 -0.051833560 C7 C 0.542297630 0.596451470 -0.495745310 C8 C 0.472218530 0.587657170 -0.214330800 C9 C 0.469854990 0.595740980 -0.413765520 C10 C 0.548098740 0.580315440 -0.098911080 C11 C 0.920077390 0.576818410 -0.332463340 C12 C 1.074903650 0.570279300 -0.304609250 C13 C 0.927449820 0.568390570 -0.130330420 C14 C 0.841720430 0.583872160 -0.440506430 C15 C 1.077984790 0.562105130 -0.103861970 C16 C 0.994878000 0.578176980 -0.430649100 C17 C 1.155364340 0.554671560 0.013262670 C18 C 1.225443460 0.563465790 -0.268151870 C19 C 1.227807010 0.555381990 -0.068717150 C20 C 1.149563260 0.570807520 -0.383571590 N1 N 0.692208670 0.589666410 -0.458470920 N2 N 1.005453410 0.561456690 -0.024011760 O1 O 0.707992790 0.565683760 0.123582160 O2 O 0.989669260 0.585439240 -0.606064840 H1 H 0.688495840 0.595778920 -0.601969480 H2 H 0.858797940 0.560895690 0.112257620 H3 H 0.540053790 0.602725660 -0.649961470 H4 H 0.414944570 0.587187940 -0.152116140 H5 H 0.410571790 0.601542710 -0.505415440 H6 H 0.552810580 0.573930620 0.055507020 H7 H 1.009166160 0.555344220 0.119486850 H8 H 0.838864120 0.590227480 -0.594740280 H9 H 1.157608260 0.548397340 0.167478780 H10 H 1.282717450 0.563934950 -0.330366560 H11 H 1.287090290 0.549580220 0.022932720 H12 H 1.144851470 0.577192370 -0.537989710 C21 C 0.739961280 0.325249080 0.338306670 C22 C 0.894804600 0.320469870 0.365317840 C23 C 0.747809890 0.326566840 0.541076270 C24 C 0.661373840 0.326892170 0.230382210 C25 C 0.898359450 0.321962760 0.566715310 C26 C 0.814505720 0.322086160 0.239336550 C27 C 0.975991850 0.320374340 0.683765500 C28 C 1.045384160 0.315818930 0.400999710 C29 C 1.048218390 0.317337030 0.601082540 C30 C 0.969254370 0.317401520 0.285646260 C31 C 0.597946830 0.331127890 0.522247660 C32 C 0.443103480 0.335907160 0.495236500 C33 C 0.590098190 0.329810190 0.319478070 C34 C 0.676534220 0.329484760 0.630172140 C35 C 0.439548640 0.334414270 0.293839040 C36 C 0.523402340 0.334290770 0.621217810 C37 C 0.361916290 0.336002730 0.176788810 C38 C 0.292523960 0.340558210 0.459554620 C39 C 0.289689720 0.339040100 0.259471800 C40 C 0.368653740 0.338975620 0.574908070 N3 N 0.826039430 0.324959490 0.647266500 N4 N 0.511868600 0.331417510 0.213287870 O3 O 0.808883460 0.320894440 0.063362730 O4 O 0.529024600 0.335482660 0.797191620 H13 H 0.830092980 0.325762150 0.791256070 H14 H 0.658153030 0.325818750 0.075642310 H15 H 0.978599630 0.321526150 0.838481720 H16 H 1.102493270 0.313450130 0.338235820 H17 H 1.107700150 0.316105790 0.692686670 H18 H 0.964178700 0.316343880 0.130739720 H19 H 0.507815130 0.330614820 0.069298250 H20 H 0.679755020 0.330558180 0.784912040 H21 H 0.359308430 0.334850950 0.022072640 H22 H 0.235414820 0.342927070 0.522318530 H23 H 0.230207890 0.340271380 0.167867710 H24 H 0.373729360 0.340033220 0.729814640 #END data_-169.189_quin_opt_14_10316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,1/2-y,1/2+z _cell_length_a 16.3296 _cell_length_b 7.052 _cell_length_c 13.5608 _cell_angle_alpha 90.0 _cell_angle_beta 71.947 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261682510 0.304909160 0.852225480 C2 C 0.108433980 0.281473640 0.853758510 C3 C 0.263333590 0.104433700 0.860388900 C4 C 0.335066730 0.410024350 0.847612380 C5 C 0.114294370 0.082270130 0.861901650 C6 C 0.182667960 0.404426550 0.848473230 C7 C 0.042300880 -0.031900780 0.866831740 C8 C -0.040136550 0.249358890 0.855551310 C9 C -0.033621430 0.051442320 0.863651720 C10 C 0.030430000 0.361886210 0.850723020 C11 C 0.412023540 0.119864360 0.859078150 C12 C 0.565272070 0.143299880 0.857545190 C13 C 0.410372460 0.320339820 0.850914800 C14 C 0.338639380 0.014749150 0.863691210 C15 C 0.559411690 0.342503390 0.849402050 C16 C 0.491038150 0.020346940 0.862830360 C17 C 0.631405110 0.456674330 0.844471990 C18 C 0.713842560 0.175414650 0.855752490 C19 C 0.707327430 0.373331220 0.847652080 C20 C 0.643276000 0.062887330 0.860580780 N1 N 0.190216600 0.001031310 0.864968830 N2 N 0.483489520 0.423742170 0.846334830 O1 O 0.180050730 0.578433540 0.841382300 O2 O 0.493655340 -0.153660030 0.869921470 H1 H 0.192948280 -0.141382580 0.870579990 H2 H 0.331038920 0.563074870 0.841411970 H3 H 0.046925520 -0.184934080 0.873088030 H4 H -0.100048620 0.312673610 0.853154300 H5 H -0.088686040 -0.037938940 0.867477280 H6 H 0.028255300 0.515057250 0.844468010 H7 H 0.480757770 0.566156110 0.840723640 H8 H 0.342667180 -0.138301370 0.869891620 H9 H 0.626780550 0.609707590 0.838215730 H10 H 0.773754640 0.112099920 0.858149570 H11 H 0.762392120 0.462712430 0.843826550 H12 H 0.645450770 -0.090283740 0.866835750 C21 C 0.629975730 1.006021560 0.603708950 C22 C 0.782844530 0.983806200 0.603802010 C23 C 0.626115680 0.804983900 0.605428660 C24 C 0.557808460 1.110818070 0.602912050 C25 C 0.774792590 0.784000790 0.605466520 C26 C 0.710024920 1.106472460 0.602795060 C27 C 0.845470330 0.670119920 0.606388650 C28 C 0.930943250 0.952861390 0.604048800 C29 C 0.922251300 0.754338920 0.605690580 C30 C 0.861673230 1.065101220 0.603110400 C31 C 0.477713430 0.819230890 0.605521730 C32 C 0.324844630 0.841446230 0.605428600 C33 C 0.481573480 1.020268530 0.603801950 C34 C 0.549880640 0.714434350 0.606318670 C35 C 0.332896560 1.041251640 0.603764100 C36 C 0.397664180 0.718779960 0.606435660 C37 C 0.262218890 1.155132530 0.602841920 C38 C 0.176745960 0.872391040 0.605181710 C39 C 0.185437910 1.070913520 0.603539930 C40 C 0.246015970 0.760151210 0.606120110 N3 N 0.698034870 0.701896350 0.606173550 N4 N 0.409654220 1.123356060 0.603057110 O3 O 0.714558520 1.280978980 0.601311310 O4 O 0.393130630 0.544273430 0.607919230 H13 H 0.693734970 0.559100370 0.607577800 H14 H 0.563520510 1.264317420 0.601575870 H15 H 0.839162190 0.516623030 0.607666470 H16 H 0.991505870 1.016858520 0.603506560 H17 H 0.976286840 0.665178730 0.606442500 H18 H 0.865534920 1.218713000 0.601817040 H19 H 0.413954190 1.266152080 0.601652890 H20 H 0.544168590 0.560935000 0.607654850 H21 H 0.268526950 1.308629380 0.601564070 H22 H 0.116183320 0.808393900 0.605723880 H23 H 0.131402300 1.160073660 0.602787980 H24 H 0.242154220 0.606539410 0.607413510 #END data_-169.144_quin_opt_14_2730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.7666 _cell_length_b 12.9364 _cell_length_c 16.6283 _cell_angle_alpha 90.0 _cell_angle_beta 159.91 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.494578810 0.628447290 -0.013723790 C2 C -0.371853750 0.634292990 0.265064300 C3 C -0.296042950 0.624033480 0.181491140 C4 C -0.646833970 0.627631510 -0.239928900 C5 C -0.177313140 0.629778710 0.451988920 C6 C -0.542419010 0.633885390 0.019811760 C7 C -0.016944630 0.630294690 0.684828810 C8 C -0.243522890 0.639681850 0.544639370 C9 C -0.050687990 0.635180270 0.729197730 C10 C -0.401328760 0.639218260 0.315795200 C11 C -0.407844320 0.618084560 -0.081755970 C12 C -0.530569380 0.612238930 -0.360544090 C13 C -0.606380180 0.622498440 -0.276970930 C14 C -0.255589180 0.618900310 0.144449080 C15 C -0.725109990 0.616753210 -0.547468710 C16 C -0.360004130 0.612646420 -0.115291590 C17 C -0.885478490 0.616237270 -0.780308540 C18 C -0.658900220 0.606850170 -0.640119120 C19 C -0.851735130 0.611351750 -0.824677480 C20 C -0.501094360 0.607313760 -0.411274950 N1 N -0.145665550 0.624912200 0.405549240 N2 N -0.756757580 0.621619680 -0.501029090 O1 O -0.713974740 0.637755960 -0.147651320 O2 O -0.188448380 0.608776020 0.052171510 H1 H -0.005644970 0.621533610 0.541673470 H2 H -0.796608430 0.631136900 -0.384352590 H3 H 0.132427060 0.626822590 0.828224480 H4 H -0.267707620 0.643496190 0.582071260 H5 H 0.074018120 0.635501830 0.909325480 H6 H -0.552426110 0.642607590 0.168172380 H7 H -0.896778160 0.624998240 -0.637153230 H8 H -0.105814710 0.615394910 0.288872760 H9 H -1.034850180 0.619709390 -0.923704290 H10 H -0.634715490 0.603035900 -0.677551040 H11 H -0.976441240 0.611030210 -1.004805320 H12 H -0.349997010 0.603924400 -0.263652190 #END data_-169.139_quin_opt_15_2078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 106.2036 _cell_length_b 7.0566 _cell_length_c 13.588 _cell_angle_alpha 90.0 _cell_angle_beta 163.011 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.580576750 1.432783840 1.015127060 C2 C 0.659351090 1.402255900 1.639714280 C3 C 0.577441460 1.232220370 0.994076490 C4 C 0.543935810 1.541375300 0.722775260 C5 C 0.654049190 1.203156910 1.601519120 C6 C 0.622462790 1.528735500 1.345121290 C7 C 0.689879600 1.085569260 1.887574860 C8 C 0.735629960 1.363262050 2.244619760 C9 C 0.730002450 1.165480550 2.203832100 C10 C 0.700510570 1.479137170 1.964257020 C11 C 0.500952790 1.254533650 0.387633360 C12 C 0.422178430 1.285061570 -0.236953950 C13 C 0.504088060 1.455097100 0.408683830 C14 C 0.537593700 1.145942160 0.679984930 C15 C 0.427480320 1.484160570 -0.198758790 C16 C 0.459066730 1.158581960 0.057638890 C17 C 0.391649950 1.601748250 -0.484814300 C18 C 0.345899560 1.324055440 -0.841859290 C19 C 0.351527070 1.521836940 -0.801071630 C20 C 0.381018950 1.208180320 -0.561496570 N1 N 0.613956100 1.125353220 1.285431630 N2 N 0.467573390 1.561964230 0.117328460 O1 O 0.625796950 1.702764800 1.368238600 O2 O 0.455732550 0.984552670 0.034521640 H1 H 0.610963480 0.982959520 1.264237450 H2 H 0.547752160 1.694364010 0.750139530 H3 H 0.685743130 0.932621850 1.857730900 H4 H 0.767261250 1.423865910 2.494001830 H5 H 0.757390260 1.073486020 2.422497350 H6 H 0.703381570 1.632334550 1.984087520 H7 H 0.470566060 1.704357970 0.138522970 H8 H 0.533777350 0.992953450 0.652620670 H9 H 0.395786360 1.754695620 -0.454970660 H10 H 0.314268240 1.263451570 -1.091241460 H11 H 0.324139220 1.613831430 -1.019737210 H12 H 0.378147930 1.054982920 -0.581327280 #END data_-169.134_quin_opt_14_8010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.7991 _cell_length_b 16.6336 _cell_length_c 13.3961 _cell_angle_alpha 90.0 _cell_angle_beta 82.0433 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.066124790 0.539030390 0.229208430 C2 C 0.209856580 0.613566410 0.293856000 C3 C -0.162672850 0.532993910 0.329847580 C4 C -0.154528970 0.505828280 0.150845980 C5 C 0.106038120 0.605461220 0.392406350 C6 C 0.128198010 0.580366510 0.206200430 C7 C 0.187600130 0.637782560 0.474857200 C8 C 0.473006310 0.685643040 0.361266440 C9 C 0.368566440 0.677240630 0.458942480 C10 C 0.393360220 0.653955090 0.280139640 C11 C -0.433895320 0.460581060 0.270801930 C12 C -0.709876680 0.386044980 0.206154360 C13 C -0.337347250 0.466617480 0.170162790 C14 C -0.345491280 0.493783170 0.349164370 C15 C -0.606058230 0.394150170 0.107604010 C16 C -0.628218260 0.419244940 0.293809930 C17 C -0.687620090 0.361828830 0.025153170 C18 C -0.973026270 0.313968290 0.138743940 C19 C -0.868586400 0.322370700 0.041067900 C20 C -0.893380180 0.345656240 0.219870740 N1 N -0.073956870 0.566079640 0.407256460 N2 N -0.426063380 0.433531750 0.092753900 O1 O 0.214212340 0.586194450 0.119255780 O2 O -0.714232440 0.413416880 0.380754590 H1 H -0.145526950 0.561172210 0.478195780 H2 H -0.075631950 0.511776660 0.074969830 H3 H 0.107615060 0.631495070 0.550523990 H4 H 0.614671900 0.716706440 0.349947330 H5 H 0.429980130 0.701931330 0.523041440 H6 H 0.468828660 0.659031960 0.203560350 H7 H -0.354493160 0.438439240 0.021814580 H8 H -0.424388300 0.487834790 0.425040520 H9 H -0.607635160 0.368116260 -0.050513620 H10 H -1.114691860 0.282904830 0.150063060 H11 H -0.930000230 0.297679940 -0.023031060 H12 H -0.968848770 0.340579370 0.296450030 #END data_-169.121_quin_opt_18_10963 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 16.226 _cell_length_b 13.0439 _cell_length_c 7.0623 _cell_angle_alpha 90.0 _cell_angle_beta 78.9827 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471280270 0.869568730 0.204147620 C2 C 0.627854220 0.869523270 0.163414230 C3 C 0.466316930 0.874827980 0.406705910 C4 C 0.397850220 0.867182370 0.129091810 C5 C 0.618587910 0.874720790 0.366474520 C6 C 0.553829640 0.866616420 0.070773010 C7 C 0.690458180 0.877396280 0.451217090 C8 C 0.779515580 0.869800140 0.133358620 C9 C 0.769596460 0.874954810 0.335401950 C10 C 0.709072130 0.867132690 0.049681810 C11 C 0.314313340 0.875182330 0.453545770 C12 C 0.157739360 0.875227720 0.494279200 C13 C 0.319276650 0.869923020 0.250987510 C14 C 0.387743340 0.877568730 0.528601630 C15 C 0.167005670 0.870030200 0.291218910 C16 C 0.231763920 0.878134680 0.586920430 C17 C 0.095135450 0.867354680 0.206476290 C18 C 0.006078020 0.874950750 0.524334800 C19 C 0.015997140 0.869796080 0.322291470 C20 C 0.076521480 0.877618200 0.608011610 N1 N 0.539491250 0.877133690 0.480161760 N2 N 0.246102280 0.867617340 0.177531720 O1 O 0.559353050 0.862056040 -0.105542150 O2 O 0.226240500 0.882694890 0.763235620 H1 H 0.534417240 0.881055090 0.624649050 H2 H 0.404467990 0.863134340 -0.026703370 H3 H 0.683213800 0.881388710 0.607265030 H4 H 0.841922100 0.867925590 0.044440590 H5 H 0.824540980 0.877083580 0.402279370 H6 H 0.713805260 0.863131370 -0.105471010 H7 H 0.251176370 0.863695980 0.033044340 H8 H 0.381125570 0.881616760 0.684396810 H9 H 0.102379750 0.863362220 0.050428430 H10 H -0.056328520 0.876825230 0.613252860 H11 H -0.038947450 0.867667280 0.255414130 H12 H 0.071788290 0.881619560 0.763164470 C21 C 1.034853660 0.618167150 1.080819590 C22 C 1.191546770 0.622410130 0.988920950 C23 C 1.031016020 0.624331050 0.882087820 C24 C 0.960839960 0.613178900 1.218243510 C25 C 1.183398850 0.628484680 0.793342730 C26 C 1.116837840 0.616907520 1.144478670 C27 C 1.255904240 0.633675150 0.647526630 C28 C 1.343377220 0.626739220 0.890473180 C29 C 1.334569190 0.632770920 0.696469550 C30 C 1.272307450 0.621661310 1.034018000 C31 C 0.878939160 0.620321260 0.963970820 C32 C 0.722246020 0.616078350 1.055869460 C33 C 0.882776770 0.614157430 1.162702590 C34 C 0.952952800 0.625309470 0.826546890 C35 C 0.730393940 0.610003790 1.251447680 C36 C 0.796954930 0.621580850 0.900311730 C37 C 0.657888610 0.604813370 1.397263780 C38 C 0.570415590 0.611749360 1.154317240 C39 C 0.579223630 0.605717670 1.348320870 C40 C 0.641485360 0.616827270 1.010772410 N3 N 1.104763990 0.629297190 0.746491080 N4 N 0.809028740 0.609191250 1.298299320 O3 O 1.121384190 0.611574990 1.316441390 O4 O 0.792408580 0.626913550 0.728349020 H13 H 1.100491750 0.633461080 0.605997090 H14 H 0.966597870 0.608557730 1.368726350 H15 H 1.249519030 0.638339930 0.497333300 H16 H 1.405423870 0.626113800 0.926655330 H17 H 1.390011340 0.636775910 0.582892000 H18 H 1.276180660 0.616951890 1.185446200 H19 H 0.813301070 0.605027340 1.438793320 H20 H 0.947194890 0.629930650 0.676064050 H21 H 0.664273730 0.600148610 1.547457110 H22 H 0.508368920 0.612374850 1.118135090 H23 H 0.523781400 0.601712700 1.461898410 H24 H 0.637612100 0.621536660 0.859344210 #END data_-169.121_quin_opt_19_4761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 16.4122 _cell_length_b 13.0439 _cell_length_c 7.0623 _cell_angle_alpha 90.0 _cell_angle_beta 76.0326 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871064070 0.771462950 0.342901290 C2 C 1.027757150 0.767220170 0.278105720 C3 C 0.867226600 0.765299030 0.545470630 C4 C 0.797050310 0.776451100 0.279491630 C5 C 1.019609390 0.761145600 0.481831830 C6 C 0.953048130 0.772722680 0.197257510 C7 C 1.092114840 0.755955230 0.555141990 C8 C 1.179587570 0.762891280 0.224721970 C9 C 1.170779700 0.756859560 0.427533610 C10 C 1.108517730 0.767969100 0.152247460 C11 C 0.715149770 0.769308620 0.615665560 C12 C 0.558456660 0.773551330 0.680461150 C13 C 0.718987210 0.775472470 0.413096250 C14 C 0.789163480 0.764320500 0.679075280 C15 C 0.566604420 0.779625900 0.476735050 C16 C 0.633165650 0.768048920 0.761309400 C17 C 0.494099020 0.784816240 0.403424830 C18 C 0.406626260 0.777880120 0.733844870 C19 C 0.415434130 0.783911840 0.531033240 C20 C 0.477696100 0.772802300 0.806319380 N1 N 0.940974630 0.760332990 0.607318850 N2 N 0.645239130 0.780438550 0.351248090 O1 O 0.957594340 0.778055220 0.020748490 O2 O 0.628619440 0.762716210 0.937818410 H1 H 0.936702500 0.756169090 0.752085040 H2 H 0.802808090 0.781072290 0.123250910 H3 H 1.085729770 0.751290430 0.711720490 H4 H 1.241634150 0.763516780 0.126492780 H5 H 1.226221900 0.752854640 0.485668580 H6 H 1.112390820 0.772678530 -0.003053900 H7 H 0.649511340 0.784602480 0.206481800 H8 H 0.783405690 0.759699320 0.835316000 H9 H 0.500484010 0.789481010 0.246846410 H10 H 0.344579660 0.777254540 0.832074090 H11 H 0.359991850 0.787916730 0.472898350 H12 H 0.473822960 0.768092900 0.961620800 C21 C 0.435689310 1.026323620 0.267859310 C22 C 0.592263200 1.026368920 0.152018110 C23 C 0.430725920 1.021064350 0.070264410 C24 C 0.362259320 1.028710070 0.416345460 C25 C 0.582996840 1.021171380 -0.041775800 C26 C 0.518238680 1.029275870 0.318684200 C27 C 0.654867050 1.018495810 -0.198388920 C28 C 0.743924500 1.026091900 0.030411740 C29 C 0.734005330 1.020937210 -0.161712400 C30 C 0.673481100 1.028759430 0.184532280 C31 C 0.278722390 1.020710140 0.175428760 C32 C 0.122148470 1.020664910 0.291269950 C33 C 0.283685750 1.025969480 0.373023650 C34 C 0.352152330 1.018323660 0.026942620 C35 C 0.131414830 1.025862450 0.485063860 C36 C 0.196172970 1.017757860 0.124603880 C37 C 0.059544670 1.028538060 0.641676980 C38 C -0.029512800 1.020942040 0.412876310 C39 C -0.019593630 1.026096720 0.605000440 C40 C 0.040930600 1.018274500 0.258755770 N3 N 0.503900180 1.018758540 -0.076366040 N4 N 0.210511430 1.028275250 0.519654110 O3 O 0.523762140 1.033836260 0.489475890 O4 O 0.190649500 1.013197640 -0.046187830 H13 H 0.498826140 1.014837140 -0.215779280 H14 H 0.368877120 1.032758110 0.565522820 H15 H 0.647622640 1.014503370 -0.347192430 H16 H 0.806331010 1.027966400 0.056922980 H17 H 0.788949800 1.018808380 -0.283534540 H18 H 0.678214270 1.032760770 0.334951920 H19 H 0.215585560 1.032196620 0.659067350 H20 H 0.345534520 1.014275620 -0.122234740 H21 H 0.066789010 1.032530530 0.790480480 H22 H -0.091919340 1.019067600 0.386365060 H23 H -0.074538180 1.028225590 0.726822590 H24 H 0.036197370 1.014273130 0.108336140 #END data_-169.119_quin_opt_15_11843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8148 _cell_length_b 7.0566 _cell_length_c 16.3562 _cell_angle_alpha 90.0 _cell_angle_beta 82.1311 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356714180 0.284594940 0.978390060 C2 C 0.433336630 0.300118620 1.056684070 C3 C 0.353032960 0.484975960 0.983613060 C4 C 0.321381890 0.183352420 0.938031210 C5 C 0.427538910 0.499445600 1.059764090 C6 C 0.397805940 0.181098130 1.015388300 C7 C 0.462064550 0.609807330 1.099666380 C8 C 0.507519990 0.324554590 1.132829400 C9 C 0.501406440 0.522629500 1.135545860 C10 C 0.473674590 0.215761530 1.093715670 C11 C 0.278639000 0.477215160 0.907801140 C12 C 0.202016520 0.461691490 0.829507160 C13 C 0.282320190 0.276834150 0.902578180 C14 C 0.313971280 0.578457720 0.948159950 C15 C 0.207814240 0.262364510 0.826427150 C16 C 0.237547230 0.580712000 0.870802850 C17 C 0.173288620 0.152002750 0.786524910 C18 C 0.127833140 0.437255500 0.753361920 C19 C 0.133946690 0.239180580 0.750645460 C20 C 0.161678540 0.546048560 0.792475650 N1 N 0.388238890 0.584521010 1.023805910 N2 N 0.247114250 0.177289140 0.862385280 O1 O 0.401600060 0.007112140 1.011448920 O2 O 0.233753050 0.754697980 0.874742350 H1 H 0.384921070 0.726947940 1.026625230 H2 H 0.325572500 0.030231520 0.935456760 H3 H 0.457548620 0.762941790 1.101971040 H4 H 0.538525240 0.258211610 1.161223840 H5 H 0.527797080 0.609095410 1.166111260 H6 H 0.476955120 0.062615620 1.090175530 H7 H 0.250432120 0.034862160 0.859565970 H8 H 0.309780670 0.731578610 0.950734390 H9 H 0.177804490 -0.001131670 0.784220230 H10 H 0.096827860 0.503598490 0.724967520 H11 H 0.107556000 0.152714720 0.720080050 H12 H 0.158398000 0.699194500 0.796015740 #END data_-169.110_quin_opt_15_17726 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4134 _cell_length_b 7.0454 _cell_length_c 25.7676 _cell_angle_alpha 90.0 _cell_angle_beta 97.4133 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086442810 0.778489020 0.534031140 C2 C 0.166897030 0.800977850 0.458153190 C3 C 0.090357820 0.979132970 0.538453960 C4 C 0.045651250 0.673753310 0.568656070 C5 C 0.168613040 1.000375190 0.464669900 C6 C 0.125269040 0.678395490 0.492906480 C7 C 0.208869820 1.114182690 0.430879300 C8 C 0.245077650 0.832182480 0.384726380 C9 C 0.246428290 1.030295950 0.391551360 C10 C 0.205619980 0.720010770 0.417849110 C11 C 0.012405000 0.964627030 0.612152390 C12 C -0.068049200 0.942138210 0.688030380 C13 C 0.008490010 0.763983090 0.607729610 C14 C 0.053196510 1.069362770 0.577527480 C15 C -0.069765210 0.742740870 0.681513670 C16 C -0.026421290 1.064720590 0.653277070 C17 C -0.110021930 0.628933330 0.715304260 C18 C -0.146229740 0.910933560 0.761457210 C19 C -0.147580370 0.712820080 0.754632230 C20 C -0.106772070 1.023105260 0.728334480 N1 N 0.130989750 1.082156090 0.503948000 N2 N -0.032141960 0.660960010 0.642235580 O1 O 0.122482950 0.504234830 0.488473700 O2 O -0.023635080 1.238881240 0.657709900 H1 H 0.132859140 1.224700130 0.507785250 H2 H 0.044116760 0.520556650 0.563911230 H3 H 0.210124750 1.267365670 0.435947050 H4 H 0.274781130 0.768440650 0.353741360 H5 H 0.277252090 1.119400970 0.365730490 H6 H 0.203093280 0.566705330 0.414005800 H7 H -0.034011340 0.518415920 0.638398280 H8 H 0.054731000 1.222559430 0.582272310 H9 H -0.111276880 0.475750400 0.710236560 H10 H -0.175933180 0.974675400 0.792442270 H11 H -0.178404190 0.623715110 0.780453150 H12 H -0.104245410 1.176410740 0.732177800 #END data_-169.082_quin_opt_4_3855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 44.5237 _cell_length_b 7.0797 _cell_length_c 8.1198 _cell_angle_alpha 90.0 _cell_angle_beta 16.4187 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.073811290 0.113543430 1.055030310 C2 C -0.234032490 0.134779910 1.716349600 C3 C -0.081255420 -0.086189480 1.085279660 C4 C 0.007219630 0.196705830 0.720691490 C5 C -0.237063510 -0.064921980 1.728478210 C6 C -0.151324210 0.235412050 1.375243150 C7 C -0.317047670 -0.157479040 2.058382660 C8 C -0.389765680 0.146047030 2.358972420 C9 C -0.392062170 -0.052568610 2.368095950 C10 C -0.311348690 0.237378890 2.035590910 C11 C 0.073907840 -0.114031680 0.444582200 C12 C 0.234129030 -0.135268190 -0.216736900 C13 C 0.081351960 0.085701210 0.414333040 C14 C -0.007123010 -0.197194120 0.778920640 C15 C 0.237160050 0.064433700 -0.228865510 C16 C 0.151420840 -0.235900340 0.124368980 C17 C 0.317144130 0.156990810 -0.558769580 C18 C 0.389862130 -0.146535280 -0.859359140 C19 C 0.392158620 0.052080350 -0.868482680 C20 C 0.311445130 -0.237867150 -0.535977630 N1 N -0.161943600 -0.167735180 1.418281640 N2 N 0.162040210 0.167246860 0.081330680 O1 O -0.146089270 0.409120680 1.354030640 O2 O 0.146185790 -0.409608980 0.145582260 H1 H -0.165549960 -0.310035780 1.432470520 H2 H 0.010021480 0.349989000 0.709533650 H3 H -0.319249270 -0.310931020 2.067178230 H4 H -0.449077750 0.226393350 2.603873370 H5 H -0.453322400 -0.125399670 2.620709590 H6 H -0.306602090 0.390252460 2.016321870 H7 H 0.165646510 0.309547540 0.067141980 H8 H -0.009924850 -0.350477280 0.790078490 H9 H 0.319345790 0.310442720 -0.567565340 H10 H 0.449174190 -0.226881630 -1.104259910 H11 H 0.453418910 0.124911340 -1.121096510 H12 H 0.306698620 -0.390740760 -0.516708980 #END data_-169.080_quin_opt_5_167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 15.8626 _cell_length_b 16.6995 _cell_length_c 7.0633 _cell_angle_alpha 105.5979 _cell_angle_beta 56.4418 _cell_angle_gamma 89.9701 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184513080 0.768452170 0.662191760 C2 C 0.187983620 0.923086400 0.779518660 C3 C 0.186101890 0.764429360 0.858352470 C4 C 0.182038510 0.695529120 0.513734100 C5 C 0.189518790 0.914803540 0.971773150 C6 C 0.185403490 0.849489310 0.612913810 C7 C 0.191990810 0.986234260 1.128346760 C8 C 0.191349110 1.072922320 0.902609780 C9 C 0.192871850 1.063987580 1.093178830 C10 C 0.188949990 1.002902240 0.748489770 C11 C 0.182674330 0.614360370 0.751870850 C12 C 0.179203860 0.459726110 0.634543850 C13 C 0.181085590 0.618383140 0.555710050 C14 C 0.185148870 0.687283380 0.900328550 C15 C 0.177668690 0.468008960 0.442289370 C16 C 0.181783880 0.533323190 0.801148840 C17 C 0.175196710 0.396578290 0.285715720 C18 C 0.175838480 0.309890200 0.511452600 C19 C 0.174315730 0.318824940 0.320883550 C20 C 0.178237590 0.379910270 0.665572610 N1 N 0.188593990 0.837086480 1.004908980 N2 N 0.178593450 0.545725980 0.409153580 O1 O 0.184040150 0.854182100 0.443393920 O2 O 0.183147400 0.528630360 0.970668500 H1 H 0.189509680 0.832730130 1.143551040 H2 H 0.180905920 0.701388510 0.365650380 H3 H 0.193168510 0.979746880 1.275964880 H4 H 0.192076500 1.134245210 0.877253610 H5 H 0.194750570 1.118609900 1.214998440 H6 H 0.187734640 1.006907930 0.599206650 H7 H 0.177677740 0.550082420 0.270511560 H8 H 0.186281460 0.681423990 1.048412270 H9 H 0.174019040 0.403065590 0.138097540 H10 H 0.175111150 0.248567270 0.536808670 H11 H 0.172437040 0.264202520 0.199063890 H12 H 0.179452910 0.375904530 0.814855770 C21 C 0.438200950 1.414100880 0.605566460 C22 C 0.441968490 1.568657940 0.723398440 C23 C 0.435085390 1.422718170 0.414955440 C24 C 0.437887870 1.335284620 0.637654190 C25 C 0.438711680 1.572993930 0.530192350 C26 C 0.441847890 1.488072840 0.771595750 C27 C 0.438895340 1.650886190 0.488244470 C28 C 0.445553320 1.718984560 0.828693300 C29 C 0.442286420 1.722598420 0.636115830 C30 C 0.445353490 1.642602030 0.870424150 C31 C 0.431438990 1.273142860 0.293610610 C32 C 0.427671380 1.118585780 0.175778690 C33 C 0.434554480 1.264525560 0.484221690 C34 C 0.431752110 1.351959060 0.261522760 C35 C 0.430928190 1.114249800 0.368984780 C36 C 0.427792080 1.199170850 0.127581200 C37 C 0.430744500 1.036357590 0.410932780 C38 C 0.424086450 0.968259210 0.070484000 C39 C 0.427353350 0.964645340 0.263061480 C40 C 0.424286280 1.044641740 0.028753160 N3 N 0.435379900 1.501176190 0.384278090 N4 N 0.434260000 1.186067470 0.514898910 O3 O 0.444593770 1.481779050 0.938111900 O4 O 0.425046030 1.205464660 -0.038934720 H13 H 0.433306650 1.505752770 0.247260800 H14 H 0.440319520 1.331473360 0.785722830 H15 H 0.436389100 1.654094510 0.339707660 H16 H 0.448179290 1.775699010 0.943080750 H17 H 0.442424430 1.782282500 0.602061490 H18 H 0.447779750 1.636933680 1.016870340 H19 H 0.436333290 1.181490970 0.651916270 H20 H 0.429320450 1.355770330 0.113454120 H21 H 0.433250710 1.033149200 0.559469510 H22 H 0.421460410 0.911544740 -0.043903390 H23 H 0.427215300 0.904961200 0.297115730 H24 H 0.421860050 1.050310040 -0.117693160 #END data_-169.074_quin_opt_5_5125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 16.0314 _cell_length_b 16.279 _cell_length_c 7.0584 _cell_angle_alpha 82.0069 _cell_angle_beta 53.6245 _cell_angle_gamma 86.3069 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381030600 0.398228340 0.456691630 C2 C 0.382292780 0.243420130 0.481097960 C3 C 0.373990510 0.390182110 0.668562770 C4 C 0.383765830 0.476891280 0.345703810 C5 C 0.375192430 0.239667270 0.691699910 C6 C 0.385582740 0.323811660 0.351340370 C7 C 0.372168250 0.161949990 0.812197060 C8 C 0.383264120 0.092865470 0.514582950 C9 C 0.376187680 0.089834230 0.723843120 C10 C 0.386220600 0.169079030 0.395859860 C11 C 0.372631600 0.540004060 0.652439100 C12 C 0.371369350 0.694812290 0.628032880 C13 C 0.379671620 0.548050310 0.440568060 C14 C 0.369896410 0.461341160 0.763426900 C15 C 0.378469700 0.698565150 0.417430920 C16 C 0.368079500 0.614420790 0.757790340 C17 C 0.381493840 0.776282380 0.296933790 C18 C 0.370397910 0.845366920 0.594548000 C19 C 0.377474340 0.848398170 0.385287830 C20 C 0.367441430 0.769153360 0.713271090 N1 N 0.371273830 0.311878610 0.777792800 N2 N 0.382388330 0.626353860 0.331338020 O1 O 0.391719240 0.329605890 0.167426040 O2 O 0.361942820 0.608626550 0.941704900 H1 H 0.366434240 0.307684290 0.928055530 H2 H 0.389156610 0.480263980 0.183976300 H3 H 0.366710920 0.159190040 0.973988580 H4 H 0.386337580 0.035841350 0.447470550 H5 H 0.373831800 0.030285560 0.818139980 H6 H 0.391633270 0.174306060 0.233950720 H7 H 0.387227960 0.630548110 0.181075200 H8 H 0.364505620 0.457968470 0.925154410 H9 H 0.386951140 0.779042400 0.135142360 H10 H 0.367324370 0.902391070 0.661660510 H11 H 0.379830190 0.907946910 0.290991060 H12 H 0.362028790 0.763926390 0.875180220 C21 C 0.124916670 1.007007260 0.630343860 C22 C 0.126115070 0.852193670 0.654972130 C23 C 0.128916910 1.010858830 0.423002000 C24 C 0.122412980 1.080104780 0.715492200 C25 C 0.130117170 0.860303940 0.447530620 C26 C 0.123308530 0.925973170 0.758164650 C27 C 0.132748590 0.788699110 0.352667570 C28 C 0.127388590 0.702186720 0.669271560 C29 C 0.131374000 0.710948920 0.462930850 C30 C 0.124826210 0.772373780 0.762849210 C31 C 0.127779360 1.161112940 0.391749540 C32 C 0.126581020 1.315926560 0.367121150 C33 C 0.123779190 1.157261400 0.599091290 C34 C 0.130283010 1.088015480 0.306601200 C35 C 0.122578920 1.307816290 0.574562660 C36 C 0.129387450 1.242147090 0.263928750 C37 C 0.119947540 1.379421070 0.669425710 C38 C 0.125307610 1.465933490 0.352821610 C39 C 0.121322190 1.457171290 0.559162310 C40 C 0.127869980 1.395746430 0.259243950 N3 N 0.131422660 0.938023590 0.339478920 N4 N 0.121273400 1.230096690 0.682614370 O3 O 0.119832320 0.921429190 0.938523290 O4 O 0.132863850 1.246691080 0.083569880 H13 H 0.134075160 0.942286090 0.191964630 H14 H 0.119393600 1.074370160 0.874633890 H15 H 0.135823510 0.795053900 0.193265120 H16 H 0.126365330 0.640862390 0.753733330 H17 H 0.133398760 0.656195820 0.388295980 H18 H 0.121752980 0.768501030 0.921589260 H19 H 0.118620870 1.225834120 0.830128770 H20 H 0.133302390 1.093750090 0.147459510 H21 H 0.116872660 1.373066370 0.828828050 H22 H 0.126330930 1.527257850 0.268359720 H23 H 0.119297470 1.511924470 0.633797070 H24 H 0.130943180 1.399619230 0.100503910 #END data_-169.074_quin_opt_5_7879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 22.7437 _cell_length_b 16.279 _cell_length_c 7.0584 _cell_angle_alpha 97.9933 _cell_angle_beta 145.4221 _cell_angle_gamma 82.6916 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148038180 0.528537870 0.087234760 C2 C 0.146840090 0.373724200 0.057813400 C3 C 0.144037580 0.532389540 0.278574650 C4 C 0.150541880 0.601635380 0.012101400 C5 C 0.142837630 0.381834580 0.249245490 C6 C 0.149646680 0.447503680 -0.034152670 C7 C 0.140206180 0.310229760 0.333582610 C8 C 0.145566880 0.223717190 0.038420410 C9 C 0.141581090 0.232479480 0.228818430 C10 C 0.148129280 0.293904220 -0.044907500 C11 C 0.145174800 0.682643740 0.314376750 C12 C 0.146372810 0.837457440 0.343797950 C13 C 0.149175330 0.678792090 0.123036700 C14 C 0.142671130 0.609546280 0.389510250 C15 C 0.150375280 0.829347060 0.152365850 C16 C 0.143566330 0.763677980 0.435764310 C17 C 0.153006690 0.900951820 0.068028590 C18 C 0.147645920 0.987464430 0.363190640 C19 C 0.151631710 0.978702130 0.172792620 C20 C 0.145083520 0.917277390 0.446518550 N1 N 0.141531820 0.459554320 0.352074530 N2 N 0.151681120 0.751627370 0.049536970 O1 O 0.153123210 0.442959610 -0.200605550 O2 O 0.140089630 0.768222050 0.602216740 H1 H 0.138879060 0.463816880 0.488978100 H2 H 0.153561540 0.595900680 -0.134962000 H3 H 0.137130980 0.316584630 0.480684610 H4 H 0.146590390 0.162392790 -0.041947770 H5 H 0.139556310 0.177726400 0.295354070 H6 H 0.151202790 0.290031400 -0.191353840 H7 H 0.154333920 0.747364720 -0.087366590 H8 H 0.139651470 0.615280980 0.536573660 H9 H 0.156081860 0.894597040 -0.079073420 H10 H 0.146622340 1.048788850 0.443558660 H11 H 0.153656460 1.033455290 0.106256970 H12 H 0.142010040 0.921150270 0.592965030 C21 C 0.392889850 1.149644260 1.327323970 C22 C 0.391627920 0.994835980 1.297869340 C23 C 0.399930310 1.141597960 1.143614400 C24 C 0.390154330 1.228307280 1.427370120 C25 C 0.398728640 0.991083040 1.115670000 C26 C 0.388337640 1.075227590 1.414466240 C27 C 0.401753120 0.913365690 1.007270360 C28 C 0.390656850 0.844281240 1.260499460 C29 C 0.397733640 0.841249930 1.079546220 C30 C 0.387700060 0.920494880 1.367395810 C31 C 0.401288990 1.291419970 1.165173340 C32 C 0.402550980 1.446228280 1.194628140 C33 C 0.394248590 1.299466300 1.348883080 C34 C 0.404024470 1.212757010 1.065127080 C35 C 0.395450270 1.449981220 1.376827490 C36 C 0.405841160 1.365836700 1.078030950 C37 C 0.392425820 1.527698520 1.485227250 C38 C 0.403522160 1.596782990 1.231998320 C39 C 0.396445360 1.599814310 1.412951560 C40 C 0.406478950 1.520569360 1.125101970 N3 N 0.402647280 1.063294380 1.045251830 N4 N 0.391531590 1.377769930 1.447245530 O3 O 0.382200820 1.081021890 1.573833500 O4 O 0.411978160 1.360042390 0.918664160 H13 H 0.407487130 1.059100010 0.914348330 H14 H 0.384763260 1.231680040 1.567533570 H15 H 0.407210730 0.910605680 0.867309080 H16 H 0.387583350 0.787257120 1.315317730 H17 H 0.400089770 0.781701200 0.994673520 H18 H 0.382287110 0.925721960 1.507653360 H19 H 0.386691700 1.381964230 1.578148980 H20 H 0.409415540 1.209384250 0.924963620 H21 H 0.386968250 1.530458600 1.625188580 H22 H 0.406595730 1.653807140 1.177180230 H23 H 0.394089280 1.659363120 1.497824310 H24 H 0.411891860 1.515342330 0.984844290 #END data_-169.059_quin_opt_18_4214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 28.2732 _cell_length_b 4.0186 _cell_length_c 17.2345 _cell_angle_alpha 90.0 _cell_angle_beta 132.0557 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811403130 -0.040134100 0.210374590 C2 C 0.745381630 0.047607430 0.256915810 C3 C 0.861493610 0.138352310 0.301809330 C4 C 0.819923690 -0.166225740 0.145111250 C5 C 0.797127960 0.223252310 0.346759700 C6 C 0.749908460 -0.094640900 0.183253760 C7 C 0.791489560 0.356704440 0.415870160 C8 C 0.683691410 0.140859280 0.306379010 C9 C 0.735427080 0.315101820 0.395474110 C10 C 0.689063830 0.009579030 0.238339380 C11 C 0.927356660 0.059420990 0.260062780 C12 C 0.993378160 -0.028320340 0.213521530 C13 C 0.877266170 -0.119065220 0.168628020 C14 C 0.918836130 0.185512540 0.325326150 C15 C 0.941631830 -0.203965220 0.123677640 C16 C 0.988851370 0.113927700 0.287183630 C17 C 0.947270190 -0.337417260 0.054567160 C18 C 1.055068330 -0.121571900 0.164058280 C19 C 1.003332670 -0.295814450 0.074963170 C20 C 1.049695920 0.009708340 0.232097900 N1 N 0.852674480 0.262899650 0.366206100 N2 N 0.886085350 -0.243612670 0.104231260 O1 O 0.705877280 -0.249072750 0.104172800 O2 O 1.032882510 0.268360020 0.366264500 H1 H 0.888999590 0.388514090 0.430890380 H2 H 0.780385070 -0.301224140 0.075941950 H3 H 0.831299770 0.491588690 0.484861410 H4 H 0.640053910 0.110256780 0.291401150 H5 H 0.731622400 0.418932430 0.449290940 H6 H 0.650366340 -0.126451860 0.168704180 H7 H 0.849760190 -0.369227200 0.039546990 H8 H 0.958374760 0.320510930 0.394495450 H9 H 0.907460020 -0.472301420 -0.014424110 H10 H 1.098705840 -0.090969210 0.179036100 H11 H 1.007137390 -0.399644960 0.021146330 H12 H 1.088393450 0.145739140 0.301733120 C21 C 0.071310920 0.839370750 0.697742590 C22 C 0.016456340 0.513548670 0.741540890 C23 C 0.124285740 0.876400340 0.806362140 C24 C 0.073080900 0.979541620 0.625739240 C25 C 0.070768870 0.559577910 0.848617230 C26 C 0.013903150 0.652758760 0.659672390 C27 C 0.071920430 0.423758510 0.925259080 C28 C -0.034263970 0.198991690 0.789106020 C29 C 0.019971900 0.246254670 0.895350550 C30 C -0.035557450 0.332111630 0.713647420 C31 C 0.179428550 1.193354470 0.767835120 C32 C 0.234283130 1.519176800 0.724036820 C33 C 0.126453740 1.156325130 0.659215570 C34 C 0.177658610 1.053183610 0.839838470 C35 C 0.179970610 1.473147560 0.616960480 C36 C 0.236836370 1.379966470 0.805905320 C37 C 0.178819010 1.608966940 0.540318630 C38 C 0.285003400 1.833734000 0.676471690 C39 C 0.230767540 1.786471020 0.570227160 C40 C 0.286296880 1.700614060 0.751930290 N3 N 0.122171090 0.736641590 0.877381440 N4 N 0.128568420 1.296083900 0.588196270 O3 O -0.032547550 0.618038300 0.565633470 O4 O 0.283287030 1.414687410 0.899944250 H13 H 0.160442880 0.765704830 0.954221980 H14 H 0.031534680 0.945387680 0.543376430 H15 H 0.113693370 0.459386240 1.007493080 H16 H -0.074618860 0.059369630 0.766838130 H17 H 0.021392580 0.142620820 0.955087660 H18 H -0.076393320 0.301785070 0.630842410 H19 H 0.090296590 1.267020390 0.511355720 H20 H 0.219204840 1.087337560 0.922201270 H21 H 0.137046110 1.573339470 0.458084630 H22 H 0.325358300 1.973356310 0.698739590 H23 H 0.229346890 1.890105140 0.510490060 H24 H 0.327132800 1.730940650 0.834735300 #END data_-169.053_quin_opt_5_504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 11.5137 _cell_length_b 12.0325 _cell_length_c 32.6301 _cell_angle_alpha 131.3823 _cell_angle_beta 34.1617 _cell_angle_gamma 106.3016 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184341500 1.026590880 0.955252130 C2 C 0.408096690 0.927170010 0.797150260 C3 C 0.283200260 1.127080500 0.957661360 C4 C 0.029727460 1.027761330 1.030659910 C5 C 0.500579970 1.030019730 0.803873190 C6 C 0.243414930 0.920048530 0.873339830 C7 C 0.657753230 1.034400810 0.729959110 C8 C 0.629620760 0.835532830 0.643950500 C9 C 0.720571770 0.938204200 0.651337870 C10 C 0.475304320 0.830895030 0.716380890 C11 C 0.069564600 1.227315460 1.111154150 C12 C -0.154190470 1.326736250 1.269256000 C13 C -0.029294040 1.126825770 1.108744900 C14 C 0.224178510 1.226145120 1.035746450 C15 C -0.246673750 1.223886530 1.262533060 C16 C 0.010491030 1.333857910 1.193066540 C17 C -0.403846870 1.219505350 1.336447060 C18 C -0.375714280 1.418373260 1.422455650 C19 C -0.466665300 1.315701890 1.415068270 C20 C -0.221397850 1.423011060 1.350025250 N1 N 0.436649990 1.125208060 0.882502190 N2 N -0.182743910 1.128698320 1.183904150 O1 O 0.159227890 0.831980790 0.870031920 O2 O 0.094678450 1.421925400 1.196374310 H1 H 0.504386090 1.197951890 0.885925150 H2 H -0.041878600 0.949011990 1.025952130 H3 H 0.728633640 1.113500170 0.735249760 H4 H 0.680452960 0.760821300 0.581910270 H5 H 0.841770790 0.942610410 0.594827880 H6 H 0.400996070 0.753482170 0.713609510 H7 H -0.250479980 1.055954450 1.180481130 H8 H 0.295784570 1.304894460 1.040454230 H9 H -0.474727300 1.140406030 1.331156460 H10 H -0.426546370 1.493084720 1.484495850 H11 H -0.587864340 1.311295710 1.471578320 H12 H -0.147089740 1.500424030 1.352796720 C21 C 0.190962020 0.655465430 0.010862500 C22 C -0.033685690 0.754710210 0.169111780 C23 C 0.286866590 0.756363120 0.016406060 C24 C 0.254895350 0.560168960 -0.068336960 C25 C 0.068018080 0.852631240 0.170312990 C26 C 0.023150250 0.649951750 0.088428370 C27 C 0.010517560 0.951667760 0.248384400 C28 C -0.246974120 0.855587740 0.322826250 C29 C -0.144883500 0.952499460 0.323315430 C30 C -0.190950340 0.758241880 0.246296570 C31 C 0.508436110 0.663607930 -0.136940940 C32 C 0.733083730 0.564363240 -0.295190190 C33 C 0.412531450 0.562710330 -0.142484470 C34 C 0.444502960 0.758904330 -0.057741560 C35 C 0.631379960 0.466442210 -0.296391400 C36 C 0.676248060 0.669121530 -0.214506890 C37 C 0.688880310 0.367405760 -0.374462730 C38 C 0.946371900 0.463485890 -0.448904550 C39 C 0.844281280 0.366574160 -0.449393730 C40 C 0.890348120 0.560831750 -0.372374870 N3 N 0.222483920 0.850691560 0.095290620 N4 N 0.476914290 0.468381830 -0.221369120 O3 O -0.061896130 0.563036180 0.084827380 O4 O 0.761294080 0.756037380 -0.210905770 H13 H 0.293310670 0.921216110 0.097523960 H14 H 0.177388990 0.484747920 -0.069714610 H15 H 0.088835750 1.026824830 0.249181900 H16 H -0.368482810 0.857508230 0.382051750 H17 H -0.187856880 1.029251050 0.383086510 H18 H -0.265593570 0.681641870 0.242986930 H19 H 0.406087460 0.397857240 -0.223602410 H20 H 0.522009320 0.834325370 -0.056363920 H21 H 0.610562200 0.292248730 -0.375260280 H22 H 1.067880490 0.461565490 -0.508130020 H23 H 0.887254730 0.289822610 -0.509164860 H24 H 0.964991520 0.637431690 -0.369065310 #END data_-169.053_quin_opt_14_8136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3654 _cell_length_b 28.701 _cell_length_c 10.1325 _cell_angle_alpha 90.0 _cell_angle_beta 135.8771 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010513550 0.094904370 -0.057554190 C2 C -0.158297820 0.172994730 -0.076887550 C3 C -0.192635930 0.092583620 -0.258425960 C4 C 0.187299750 0.058219490 0.045764750 C5 C -0.356234910 0.168518160 -0.276602000 C6 C 0.037425780 0.135988380 0.044273690 C7 C -0.540888340 0.204441380 -0.389027140 C8 C -0.331443220 0.248657070 -0.105036930 C9 C -0.527464130 0.243851620 -0.303480670 C10 C -0.149858030 0.213440820 0.005778410 C11 C -0.036139900 0.016801970 -0.246980440 C12 C 0.132671370 -0.061288410 -0.227647090 C13 C 0.167009480 0.019122700 -0.046108680 C14 C -0.212926030 0.053486830 -0.350299410 C15 C 0.330608460 -0.056811840 -0.027932640 C16 C -0.063052060 -0.024282050 -0.348808350 C17 C 0.515261810 -0.092735040 0.084492530 C18 C 0.305816600 -0.136950760 -0.199497700 C19 C 0.501837510 -0.132145310 -0.001053950 C20 C 0.124231410 -0.101734510 -0.310313040 N1 N -0.367472830 0.129132330 -0.360038750 N2 N 0.341846450 -0.017426030 0.055504070 O1 O 0.212647850 0.138610660 0.218657310 O2 O -0.238274390 -0.026904370 -0.523191960 H1 H -0.510059600 0.126747280 -0.502764570 H2 H 0.339745760 0.061397470 0.199191260 H3 H -0.692834260 0.200939460 -0.542456330 H4 H -0.323372240 0.279734460 -0.039988590 H5 H -0.670757380 0.271322050 -0.391528390 H6 H 0.004522270 0.215687300 0.159278300 H7 H 0.484433240 -0.015040940 0.198229940 H8 H -0.365372040 0.050308850 -0.503725920 H9 H 0.667207720 -0.089233170 0.237921670 H10 H 0.297745520 -0.168028180 -0.264546050 H11 H 0.645130730 -0.159615790 0.086993720 H12 H -0.030148820 -0.103981010 -0.463812960 #END data_-169.045_quin_opt_9_2153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 31.2947 _cell_length_b 7.0757 _cell_length_c 6.6932 _cell_angle_alpha 90.0 _cell_angle_beta 90.2524 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265769840 2.267122070 0.629072910 C2 C 0.344872080 2.257186870 0.577854990 C3 C 0.265524330 2.066582590 0.628193320 C4 C 0.227617270 2.365742290 0.654364570 C5 C 0.342443010 2.057541200 0.578300330 C6 C 0.306216440 2.373554140 0.603451410 C7 C 0.379914570 1.949753470 0.553492580 C8 C 0.421602470 2.238175530 0.528272430 C9 C 0.418829560 2.039756820 0.528922860 C10 C 0.384866210 2.344441560 0.552539490 C11 C 0.188820020 2.068935550 0.678056160 C12 C 0.109717770 2.078870730 0.729273960 C13 C 0.189065520 2.269475010 0.678935620 C14 C 0.226972570 1.970315300 0.652764580 C15 C 0.112146830 2.278516400 0.728828620 C16 C 0.148373400 1.962503450 0.703677740 C17 C 0.074675300 2.386304160 0.753636280 C18 C 0.032987380 2.097882080 0.778856300 C19 C 0.035760290 2.296300790 0.778205870 C20 C 0.069723640 1.991616050 0.754589240 N1 N 0.303526810 1.969645330 0.602934340 N2 N 0.151063010 2.366412240 0.704194690 O1 O 0.307042050 2.547722390 0.603838220 O2 O 0.147547780 1.788335190 0.703290600 H1 H 0.302582880 1.827075910 0.603160400 H2 H 0.229227780 2.519082100 0.654075220 H3 H 0.377985120 1.796369560 0.553873730 H4 H 0.452316260 2.306745150 0.508843750 H5 H 0.447501590 1.955262960 0.509986810 H6 H 0.385528750 2.497745070 0.552946080 H7 H 0.152006990 2.508981710 0.703968670 H8 H 0.225362060 1.816975490 0.653053930 H9 H 0.076604710 2.539688020 0.753255100 H10 H 0.002273570 2.029312440 0.798284870 H11 H 0.007088220 2.380794600 0.797141900 H12 H 0.069061080 1.838312510 0.754182750 #END data_-169.004_quin_opt_20_12390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 16.9705 _cell_length_b 25.1486 _cell_length_c 7.0663 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 80.0636 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.038140100 0.589701270 0.285669150 C2 C -0.114087770 0.513014960 0.265856990 C3 C -0.032268030 0.588846780 0.085339940 C4 C -0.004177650 0.627220450 0.388964190 C5 C -0.106107960 0.514262010 0.066698190 C6 C -0.080104230 0.551095330 0.386951560 C7 C -0.139184820 0.477371090 -0.045675480 C8 C -0.187540880 0.438607090 0.237265990 C9 C -0.179256830 0.440189120 0.039377180 C10 C -0.155112020 0.474765770 0.348030230 C11 C 0.041508710 0.663216510 0.097265450 C12 C 0.117456440 0.739902800 0.117077600 C13 C 0.035636690 0.664070980 0.297594650 C14 C 0.007546260 0.625697360 -0.006029620 C15 C 0.109476620 0.738655750 0.316236400 C16 C 0.083472830 0.701822490 -0.004016990 C17 C 0.142553480 0.775546630 0.428610100 C18 C 0.190909600 0.814310630 0.145668620 C19 C 0.182625550 0.812728590 0.343557430 C20 C 0.158480740 0.778151940 0.034904380 N1 N -0.066110380 0.551467320 -0.016251310 N2 N 0.069479050 0.701450480 0.399185860 O1 O -0.085800150 0.551248040 0.560859730 O2 O 0.089168870 0.701669720 -0.177925150 H1 H -0.061304450 0.551677030 -0.158592400 H2 H -0.010025770 0.626487020 0.541967440 H3 H -0.132992540 0.478390060 -0.198677350 H4 H -0.219091040 0.409242740 0.301931650 H5 H -0.204527050 0.411961850 -0.048626660 H6 H -0.160071420 0.474967350 0.501111630 H7 H 0.064673050 0.701240740 0.541527000 H8 H 0.013394370 0.626430790 -0.159032870 H9 H 0.136361270 0.774527690 0.581611920 H10 H 0.222459820 0.843674960 0.081002950 H11 H 0.207895840 0.840955890 0.431561230 H12 H 0.163440150 0.777950410 -0.118177050 C21 C 0.279159250 0.405532440 1.304547730 C22 C 0.356079410 0.481672830 1.326812400 C23 C 0.280096060 0.402445710 1.505066820 C24 C 0.241471420 0.370156820 1.199974980 C25 C 0.354923270 0.476479670 1.526094970 C26 C 0.317840270 0.446047870 1.204409790 C27 C 0.391969570 0.511081540 1.639732180 C28 C 0.430693400 0.555418570 1.357788060 C29 C 0.429204700 0.549907810 1.555789380 C30 C 0.394391600 0.521495810 1.245785850 C31 C 0.205463530 0.328544310 1.490764700 C32 C 0.128543410 0.252403880 1.468500050 C33 C 0.204526750 0.331631000 1.290245640 C34 C 0.243151320 0.363919920 1.595337490 C35 C 0.129699550 0.257597040 1.269217490 C36 C 0.166782460 0.288028860 1.590902680 C37 C 0.092653300 0.222995190 1.155580240 C38 C 0.053929500 0.178658110 1.437524370 C39 C 0.055418200 0.184168880 1.239523060 C40 C 0.090231300 0.212580880 1.549526590 N3 N 0.317655190 0.437689850 1.607931240 N4 N 0.166967580 0.296386850 1.187381240 O3 O 0.317614680 0.449322010 1.030355170 O4 O 0.167008160 0.284754660 1.764957300 H13 H 0.317443030 0.434805040 1.750375120 H14 H 0.242152940 0.373883020 1.046871470 H15 H 0.391020570 0.507030460 1.792827230 H16 H 0.460104740 0.586023780 1.294001370 H17 H 0.457542310 0.576363610 1.644760680 H18 H 0.394121610 0.524319440 1.092572970 H19 H 0.167179750 0.299271710 1.044937310 H20 H 0.242469790 0.360193710 1.748441000 H21 H 0.093602270 0.227046210 1.002485240 H22 H 0.024518190 0.148052870 1.501311090 H23 H 0.027080570 0.157713030 1.150551800 H24 H 0.090501240 0.209757240 1.702739490 #END data_-169.000_quin_opt_14_5886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0653 _cell_length_b 6.9412 _cell_length_c 37.904 _cell_angle_alpha 90.0 _cell_angle_beta 52.8031 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.465365760 0.221569340 0.020391330 C2 C 1.747139710 0.331766140 -0.058245770 C3 C 1.657691120 0.221001380 0.022926620 C4 C 1.239045680 0.168613760 0.057257610 C5 C 1.931121250 0.328077100 -0.053555750 C6 C 1.502031620 0.278032070 -0.021092280 C7 C 2.163897770 0.380152340 -0.089630520 C8 C 2.029444290 0.438776630 -0.134403530 C9 C 2.211068740 0.434589390 -0.129387510 C10 C 1.800683150 0.387674520 -0.099048940 C11 C 1.391392980 0.114340920 0.099285830 C12 C 1.109619040 0.004143990 0.177922930 C13 C 1.199067630 0.114908750 0.096750540 C14 C 1.617712980 0.167296530 0.062419580 C15 C 0.925637490 0.007833030 0.173232920 C16 C 1.354727040 0.057878220 0.140769470 C17 C 0.692861050 -0.044242250 0.209307660 C18 C 0.827314540 -0.102866680 0.254080670 C19 C 0.645690090 -0.098679440 0.249064650 C20 C 1.056075680 -0.051764570 0.218726080 N1 N 1.881898310 0.273686350 -0.013816540 N2 N 0.974860360 0.062223800 0.133493740 O1 O 1.337098210 0.279395020 -0.023902000 O2 O 1.519660540 0.056514960 0.143579170 H1 H 2.015860960 0.272517330 -0.011213920 H2 H 1.096896770 0.170994250 0.053898550 H3 H 2.305030250 0.377228360 -0.085964500 H4 H 2.069057550 0.481717530 -0.165756050 H5 H 2.391106750 0.474482400 -0.156962240 H6 H 1.655279070 0.388806140 -0.101455800 H7 H 0.840897780 0.063392930 0.130891080 H8 H 1.759861890 0.164916040 0.065778650 H9 H 0.551728500 -0.041318370 0.205641670 H10 H 0.787701270 -0.145807710 0.285433190 H11 H 0.465652000 -0.138572560 0.276639420 H12 H 1.201479680 -0.052896160 0.221132980 #END data_-168.966_quin_opt_14_4003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3354 _cell_length_b 7.0574 _cell_length_c 13.0403 _cell_angle_alpha 90.0 _cell_angle_beta 79.1426 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427848700 0.726876280 0.622249980 C2 C 0.580620850 0.747875610 0.622896250 C3 C 0.423901580 0.927568510 0.627684060 C4 C 0.355790410 0.622835920 0.619342270 C5 C 0.572465460 0.947364590 0.628343330 C6 C 0.507894910 0.625997140 0.619563330 C7 C 0.643050090 1.060489230 0.631449270 C8 C 0.728652850 0.777633600 0.623700620 C9 C 0.719853400 0.975845540 0.629125040 C10 C 0.659462410 0.666132700 0.620668990 C11 C 0.275639270 0.914502410 0.627133090 C12 C 0.122867080 0.893503090 0.626486880 C13 C 0.279586350 0.713810190 0.621699070 C14 C 0.347697510 1.018542800 0.630040760 C15 C 0.131022470 0.694014110 0.621039800 C16 C 0.195593010 1.015381580 0.629819700 C17 C 0.060437880 0.580889430 0.617933900 C18 C -0.025164910 0.863745080 0.625682620 C19 C -0.016365460 0.665533140 0.620258200 C20 C 0.044025530 0.975245980 0.628714250 N1 N 0.495697350 1.029900640 0.630583240 N2 N 0.207790530 0.611478090 0.618799860 O1 O 0.512507400 0.451782510 0.614836930 O2 O 0.190980490 1.189596200 0.634546270 H1 H 0.491410720 1.172484340 0.634259950 H2 H 0.361558630 0.469576600 0.615215460 H3 H 0.636662140 1.213743860 0.635634840 H4 H 0.789226960 0.713295510 0.621945550 H5 H 0.773828680 1.064427040 0.631527100 H6 H 0.663398770 0.512780330 0.616495770 H7 H 0.212077250 0.468894340 0.615123110 H8 H 0.341929290 1.171802120 0.634167570 H9 H 0.066825750 0.427634850 0.613748360 H10 H -0.085739050 0.928083180 0.627437760 H11 H -0.070340830 0.576951690 0.617856170 H12 H 0.040089120 1.128598380 0.632887440 #END data_-168.951_quin_opt_20_20712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 11.0685 _cell_length_b 10.1918 _cell_length_c 26.4984 _cell_angle_alpha 90.0 _cell_angle_beta 90.4154 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240555700 0.334643210 0.645034730 C2 C 0.315211640 0.565708780 0.638803360 C3 C 0.220725450 0.335655130 0.592070220 C4 C 0.213770130 0.222355470 0.672823120 C5 C 0.293332430 0.560365200 0.586177550 C6 C 0.289619770 0.451833560 0.671306550 C7 C 0.318619140 0.670715550 0.555995480 C8 C 0.386791360 0.789881330 0.630277680 C9 C 0.364690800 0.783530410 0.577992440 C10 C 0.362028730 0.681708700 0.660026110 C11 C 0.147745520 0.111584830 0.596181570 C12 C 0.073089490 -0.119480750 0.602412940 C13 C 0.167575680 0.110572900 0.649146080 C14 C 0.174531100 0.223872480 0.568393170 C15 C 0.094968700 -0.114137180 0.655038750 C16 C 0.098681460 -0.005605620 0.569909750 C17 C 0.069681980 -0.224487430 0.685220830 C18 C 0.001509670 -0.343653220 0.610938630 C19 C 0.023610230 -0.337302300 0.663223870 C20 C 0.026272300 -0.235480600 0.581190200 N1 N 0.247493340 0.447512520 0.564735650 N2 N 0.140807800 -0.001284590 0.676480640 O1 O 0.307437830 0.452737050 0.717277600 O2 O 0.080863210 -0.006509040 0.523938700 H1 H 0.232846760 0.445876870 0.527105110 H2 H 0.230271350 0.225749020 0.713258210 H3 H 0.301748290 0.666426100 0.515567040 H4 H 0.422899860 0.878949530 0.646988250 H5 H 0.383872020 0.867967030 0.554363120 H6 H 0.377663910 0.682309060 0.700492110 H7 H 0.155454460 0.000351170 0.714111190 H8 H 0.158029880 0.220478930 0.527958080 H9 H 0.086552750 -0.220198090 0.725649270 H10 H -0.034598920 -0.432721440 0.594228060 H11 H 0.004428930 -0.421739020 0.686853190 H12 H 0.010637130 -0.236081050 0.540724190 C21 C 0.105376710 0.209273930 0.347001380 C22 C 0.183592150 -0.020598650 0.341936440 C23 C 0.087032150 0.190260480 0.399438210 C24 C 0.076173760 0.329405360 0.324926310 C25 C 0.163096100 -0.033233560 0.394346670 C26 C 0.155428710 0.102699970 0.315266240 C27 C 0.190838260 -0.152268550 0.418888160 C28 C 0.258694070 -0.244455750 0.339480600 C29 C 0.237952440 -0.255982180 0.391602300 C30 C 0.231519940 -0.127715420 0.315262820 C31 C 0.010654090 0.412519640 0.406264050 C32 C -0.067561450 0.642392220 0.411328990 C33 C 0.028998560 0.431533090 0.353827220 C34 C 0.039857050 0.292388290 0.428339140 C35 C -0.047065390 0.655027130 0.358918760 C36 C -0.039397910 0.519093690 0.437999210 C37 C -0.074807560 0.774062040 0.334377260 C38 C -0.142663460 0.866249240 0.413784820 C39 C -0.121921830 0.877775670 0.361663120 C40 C -0.115489330 0.749508910 0.438002600 N3 N 0.116198520 0.070706760 0.421084400 N4 N -0.000167800 0.551086900 0.332181050 O3 O 0.171983360 0.117446830 0.269666540 O4 O -0.055952750 0.504346750 0.483598900 H13 H 0.102572970 0.059522870 0.458455040 H14 H 0.091601800 0.339814100 0.284691360 H15 H 0.175027280 -0.161793280 0.459159960 H16 H 0.295643860 -0.326561950 0.318588430 H17 H 0.259027340 -0.347245330 0.410910870 H18 H 0.246040150 -0.114542070 0.275133220 H19 H 0.013457830 0.562270700 0.294810390 H20 H 0.024429010 0.281979550 0.468574090 H21 H -0.058996660 0.783586860 0.294105480 H22 H -0.179613350 0.948355450 0.434676990 H23 H -0.142996820 0.969038930 0.342354560 H24 H -0.130009530 0.736335650 0.478132220 #END data_-168.951_quin_opt_20_11020__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 7.9394 _cell_length_b 11.7345 _cell_length_c 32.1946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9462 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380529470 1.223632490 0.354709450 C2 C 0.617847960 1.319026850 0.392122990 C3 C 0.481198120 1.123968060 0.351802960 C4 C 0.218587360 1.224084970 0.337986470 C5 C 0.711688910 1.217056040 0.388177110 C6 C 0.445500510 1.327658130 0.375389460 C7 C 0.876230030 1.211178370 0.404464300 C8 C 0.852731160 1.406884550 0.428308820 C9 C 0.944951420 1.305090690 0.424212850 C10 C 0.691141370 1.412953220 0.412340050 C11 C 0.254661680 1.027807290 0.315461240 C12 C 0.017343200 0.932412930 0.278047670 C13 C 0.153993050 1.127471710 0.318367690 C14 C 0.416603710 1.027354750 0.332184220 C15 C -0.076497740 1.034383730 0.281993550 C16 C 0.189690550 0.923781590 0.294781230 C17 C -0.241038790 1.040261470 0.265706360 C18 C -0.217539910 0.844555280 0.241861810 C19 C -0.309760170 0.946349140 0.245957780 C20 C -0.055950110 0.838486610 0.257830580 N1 N 0.641877590 1.124174880 0.368466010 N2 N -0.006686510 1.127264830 0.301704650 O1 O 0.359860750 1.414989040 0.378207600 O2 O 0.275330420 0.836450730 0.291963030 H1 H 0.711046200 1.052268110 0.366093000 H2 H 0.145807150 1.302105400 0.340877420 H3 H 0.948141250 1.132756370 0.401402410 H4 H 0.908226050 1.479788780 0.443857120 H5 H 1.071850950 1.299581180 0.436656560 H6 H 0.615562770 1.489735500 0.414794200 H7 H -0.075855050 1.199171670 0.304077690 H8 H 0.489383930 0.949334310 0.329293270 H9 H -0.312950080 1.118683400 0.268768220 H10 H -0.273034790 0.771651040 0.226313470 H11 H -0.436659760 0.951858580 0.233514040 H12 H 0.019628400 0.761704270 0.255376430 C21 C 1.377794970 -0.101396810 0.566124900 C22 C 1.614838150 -0.197650230 0.528795030 C23 C 1.478189370 -0.001649150 0.568617030 C24 C 1.216114010 -0.101473050 0.583001210 C25 C 1.708413600 -0.095572350 0.532325570 C26 C 1.442778230 -0.205906450 0.545717900 C27 C 1.872682960 -0.090060170 0.515865200 C28 C 1.849440960 -0.286338080 0.492670980 C29 C 1.941398620 -0.184433790 0.496353680 C30 C 1.688118610 -0.292048430 0.508810770 C31 C 1.251909150 0.095346610 0.604862520 C32 C 1.014865980 0.191600040 0.642192410 C33 C 1.151514760 -0.004401040 0.602370410 C34 C 1.413590020 0.095422920 0.587986210 C35 C 0.921290530 0.089522160 0.638661880 C36 C 1.186925800 0.199856320 0.625269510 C37 C 0.757021250 0.084009910 0.655122250 C38 C 0.780263260 0.280287830 0.678316500 C39 C 0.688305600 0.178383540 0.674633800 C40 C 0.941585620 0.285998180 0.662176710 N3 N 1.638610740 -0.002230940 0.551803970 N4 N 0.991093310 -0.003819180 0.619183480 O3 O 1.357374560 -0.293316410 0.543260430 O4 O 1.272329570 0.287266230 0.627727050 H13 H 1.707585770 0.069741950 0.553881270 H14 H 1.143538930 -0.179572480 0.580428980 H15 H 1.944390410 -0.011555220 0.518607890 H16 H 1.904928030 -0.359605300 0.477304670 H17 H 2.068087240 -0.179203360 0.483773270 H18 H 1.612747950 -0.368899680 0.506673980 H19 H 0.922118350 -0.075792150 0.617106150 H20 H 1.486165110 0.173522350 0.590558440 H21 H 0.685313720 0.005505030 0.652379590 H22 H 0.724776200 0.353555050 0.693682840 H23 H 0.561616910 0.173153180 0.687214240 H24 H 1.016956190 0.362849490 0.664313490 #END data_-168.946_quin_opt_15_16537__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 31.7838 _cell_length_b 23.5935 _cell_length_c 5.9426 _cell_angle_alpha 104.705 _cell_angle_beta 121.0973 _cell_angle_gamma 107.9745 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275707510 1.185271930 0.912160770 C2 C 0.378480270 1.216256500 1.258436760 C3 C 0.264329400 1.151447090 1.057868200 C4 C 0.231314910 1.186134670 0.676568550 C5 C 0.364296490 1.181654740 1.394051780 C6 C 0.334405630 1.219864450 1.007602710 C7 C 0.407296920 1.178994670 1.633513670 C8 C 0.477659170 1.244777130 1.601319190 C9 C 0.463093190 1.210233120 1.734542040 C10 C 0.435533480 1.247468830 1.366072260 C11 C 0.164277980 1.120243280 0.727622970 C12 C 0.061505190 1.089258660 0.381346790 C13 C 0.175656060 1.154068070 0.581915360 C14 C 0.208670540 1.119380540 0.963215160 C15 C 0.075688970 1.123860420 0.245731780 C16 C 0.105579830 1.085650760 0.632181000 C17 C 0.032688570 1.126520480 0.006269910 C18 C -0.037673710 1.060737980 0.038464210 C19 C -0.023107730 1.095281990 -0.094758640 C20 C 0.004451990 1.058046280 0.273711140 N1 N 0.308616480 1.150784920 1.291521790 N2 N 0.131368950 1.154730240 0.348261740 O1 O 0.345087960 1.249499400 0.883697050 O2 O 0.094897470 1.056015710 0.756086330 H1 H 0.299533490 1.126519300 1.392120640 H2 H 0.241872130 1.212574080 0.571216600 H3 H 0.396317130 1.152384170 1.737431350 H4 H 0.521559860 1.269010750 1.682839680 H5 H 0.495886210 1.207874160 1.919296770 H6 H 0.444853070 1.273534030 1.256756550 H7 H 0.140451990 1.178995910 0.247663090 H8 H 0.198113330 1.092941130 1.068567110 H9 H 0.043668300 1.153130950 -0.097647980 H10 H -0.081574430 1.036504310 -0.043056460 H11 H -0.055900810 1.097640900 -0.279513570 H12 H -0.004867640 1.031981080 0.383026830 C21 C 0.178036440 0.595142210 -0.963014060 C22 C 0.115580370 0.567892730 -1.503919660 C23 C 0.157594000 0.523749060 -1.072984200 C24 C 0.217838610 0.641728770 -0.649873590 C25 C 0.096903630 0.497467370 -1.598632370 C26 C 0.157572200 0.620948270 -1.177518220 C27 C 0.056708940 0.447823020 -1.912248330 C28 C 0.054068110 0.538128020 -2.033794400 C29 C 0.035778960 0.468241640 -2.125501760 C30 C 0.093521450 0.587006470 -1.726013740 C31 C 0.217464070 0.547591000 -0.552480990 C32 C 0.279920120 0.574840480 -0.011575310 C33 C 0.237906490 0.618984150 -0.442510780 C34 C 0.177661940 0.501004450 -0.865621300 C35 C 0.298596860 0.645265830 0.083137400 C36 C 0.237928350 0.521784950 -0.337976670 C37 C 0.338791520 0.694910190 0.396753190 C38 C 0.341432330 0.604605170 0.518299360 C39 C 0.359721480 0.674491560 0.610006710 C40 C 0.301978990 0.555726720 0.210518690 N3 N 0.118064010 0.477803130 -1.384186890 N4 N 0.277436520 0.664930080 -0.131307910 O3 O 0.174855390 0.682770650 -1.086150140 O4 O 0.220645090 0.459962550 -0.429344740 H13 H 0.104213300 0.427298200 -1.457088590 H14 H 0.232354670 0.695889790 -0.575424460 H15 H 0.042408620 0.393735420 -1.984586610 H16 H 0.037289540 0.553363370 -2.203483000 H17 H 0.004829190 0.429539350 -2.366582520 H18 H 0.108789900 0.641443360 -1.645151970 H19 H 0.291287220 0.715435010 -0.058406460 H20 H 0.163145870 0.446843430 -0.940070430 H21 H 0.353091850 0.748997770 0.469091730 H22 H 0.358210880 0.589369820 0.687988040 H23 H 0.390671260 0.713193840 0.851087720 H24 H 0.286710570 0.501289830 0.129657090 #END data_-168.941_quin_opt_14_6703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 16.3595 _cell_length_b 12.9176 _cell_length_c 7.0574 _cell_angle_alpha 90.0 _cell_angle_beta 89.2883 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439722300 0.864076130 0.346248370 C2 C 0.592399620 0.862201820 0.321989990 C3 C 0.436836420 0.856428170 0.145865660 C4 C 0.367205220 0.868508310 0.451732150 C5 C 0.585312180 0.854676310 0.122889150 C6 C 0.519130980 0.867378240 0.445293490 C7 C 0.656398080 0.849860740 0.008373230 C8 C 0.740377340 0.859950310 0.289101390 C9 C 0.732641900 0.852490210 0.091287320 C10 C 0.670696900 0.864723140 0.401958950 C11 C 0.288685720 0.857847610 0.162129470 C12 C 0.136008370 0.859721980 0.186387820 C13 C 0.291571570 0.865495640 0.362512150 C14 C 0.361202740 0.853415400 0.056645660 C15 C 0.143095810 0.867247490 0.385488660 C16 C 0.209276990 0.854545460 0.063084320 C17 C 0.072009960 0.872063100 0.500004600 C18 C -0.011969320 0.861973600 0.219276420 C19 C -0.004233880 0.869433700 0.417090490 C20 C 0.057711120 0.857200780 0.106418860 N1 N 0.509088210 0.852100410 0.042085550 N2 N 0.219319730 0.869823360 0.466292230 O1 O 0.522819120 0.873999190 0.619216100 O2 O 0.205588840 0.847924680 -0.110838320 H1 H 0.505529120 0.846497070 -0.100206310 H2 H 0.372162670 0.874350580 0.604691220 H3 H 0.650830890 0.844081210 -0.144580780 H4 H 0.800524840 0.861943890 0.352075330 H5 H 0.787006870 0.848699620 0.001650660 H6 H 0.673817790 0.870539560 0.555059720 H7 H 0.222878900 0.875426670 0.608584140 H8 H 0.356245290 0.847573130 -0.096313400 H9 H 0.077577070 0.877842670 0.652958570 H10 H -0.072116850 0.859980090 0.156302440 H11 H -0.058598940 0.873224320 0.506727100 H12 H 0.054590170 0.851384310 -0.046681940 C21 C 0.555992110 0.108822920 0.794416830 C22 C 0.403279220 0.109810110 0.817379040 C23 C 0.558514970 0.109198910 0.995323230 C24 C 0.628696180 0.108221950 0.689321550 C25 C 0.410005770 0.110110460 1.017031960 C26 C 0.476767140 0.109111760 0.694419390 C27 C 0.338716400 0.110767000 1.131200220 C28 C 0.255249990 0.110861350 0.849043910 C29 C 0.262626840 0.111143030 1.047411150 C30 C 0.325131000 0.110187370 0.736522080 C31 C 0.706686890 0.108375990 0.980349930 C32 C 0.859399800 0.107388730 0.957387750 C33 C 0.704164060 0.107999930 0.779443550 C34 C 0.633982870 0.108976990 1.085445250 C35 C 0.852673260 0.107088380 0.757734820 C36 C 0.785911910 0.108087190 1.080347400 C37 C 0.923962580 0.106431810 0.643566530 C38 C 1.007429010 0.106337390 0.925722870 C39 C 1.000052160 0.106055700 0.727355630 C40 C 0.937548000 0.107011360 1.038244700 N3 N 0.486079280 0.109757380 1.098708410 N4 N 0.776599800 0.107441490 0.676058410 O3 O 0.473394140 0.108802450 0.520032920 O4 O 0.789284920 0.108396320 1.254733880 H13 H 0.489380350 0.110196560 1.241407620 H14 H 0.624016010 0.107930560 0.535935660 H15 H 0.344006340 0.110996000 1.284579330 H16 H 0.195219780 0.111150400 0.785384250 H17 H 0.208102500 0.111678160 1.136790560 H18 H 0.322287500 0.109926950 0.583015620 H19 H 0.773298660 0.107002350 0.533359150 H20 H 0.638663040 0.109268390 1.238831130 H21 H 0.918672720 0.106202780 0.490187470 H22 H 1.067459250 0.106048270 0.989382550 H23 H 1.054576580 0.105520540 0.637976260 H24 H 0.940391560 0.107271820 1.191751180 #END data_-168.919_quin_opt_15_13789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 26.1132 _cell_length_b 13.9416 _cell_length_c 10.3325 _cell_angle_alpha 113.654 _cell_angle_beta 110.3422 _cell_angle_gamma 59.9661 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130454820 0.695946840 0.395790850 C2 C 0.051976930 0.703222130 0.171541190 C3 C 0.126408360 0.802160440 0.398802630 C4 C 0.170294350 0.642768570 0.502916420 C5 C 0.050126970 0.808880830 0.180692100 C6 C 0.092714470 0.640599310 0.279835050 C7 C 0.010748470 0.866923100 0.075647360 C8 C -0.024375550 0.715286120 -0.045805500 C9 C -0.025854720 0.820279520 -0.035704790 C10 C 0.014253400 0.658052460 0.057143940 C11 C 0.202308290 0.799028450 0.616450630 C12 C 0.280786210 0.791753140 0.840700270 C13 C 0.206354780 0.692814830 0.613438840 C14 C 0.162468760 0.852206770 0.509325160 C15 C 0.282636180 0.686094440 0.831549370 C16 C 0.240048640 0.854376020 0.732406530 C17 C 0.322014670 0.628052130 0.936594010 C18 C 0.357138720 0.779689090 1.058046850 C19 C 0.358617890 0.674695690 1.047946130 C20 C 0.318509780 0.836922740 0.955097410 N1 N 0.086766760 0.854422910 0.292048450 N2 N 0.245996400 0.640552390 0.720193130 O1 O 0.095619430 0.548373880 0.275491440 O2 O 0.237143760 0.946601370 0.736750010 H1 H 0.084586280 0.930013230 0.296540670 H2 H 0.171988330 0.561578270 0.496558090 H3 H 0.009390100 0.948096490 0.082856300 H4 H -0.053313040 0.679771790 -0.133673650 H5 H -0.056039420 0.865776450 -0.116031380 H6 H 0.016869310 0.576880610 0.053514410 H7 H 0.248176820 0.564962060 0.715700810 H8 H 0.160774780 0.933397060 0.515683490 H9 H 0.323373090 0.546878760 0.929385160 H10 H 0.386076260 0.815203390 1.145914990 H11 H 0.388802650 0.629198760 1.128272830 H12 H 0.315893880 0.918094630 0.958727050 C21 C 0.369682780 0.186904250 1.103913890 C22 C 0.444257320 0.187390830 1.334915200 C23 C 0.364346110 0.296312300 1.115402920 C24 C 0.336122050 0.135460620 0.986741250 C25 C 0.436860050 0.296471190 1.340031380 C26 C 0.410650680 0.126326650 1.215247930 C27 C 0.469560800 0.352934720 1.455737470 C28 C 0.516385820 0.192938170 1.559493780 C29 C 0.508689950 0.301376770 1.563544480 C30 C 0.484330850 0.137273580 1.446047710 C31 C 0.291892390 0.299751710 0.891741460 C32 C 0.217317800 0.299265170 0.660740180 C33 C 0.297229010 0.190343710 0.880252440 C34 C 0.325453110 0.351195340 1.008914010 C35 C 0.224715070 0.190184820 0.655623990 C36 C 0.250924480 0.360329310 0.780407330 C37 C 0.192014340 0.133721290 0.539918000 C38 C 0.145189270 0.293717880 0.436161690 C39 C 0.152885150 0.185279290 0.432111010 C40 C 0.177244240 0.349382470 0.549607770 N3 N 0.397793570 0.346866070 1.232068920 N4 N 0.263781540 0.139789940 0.763586340 O3 O 0.415868530 0.031262840 1.207044820 O4 O 0.245706560 0.455393220 0.788610560 H13 H 0.393340140 0.424604450 1.237836610 H14 H 0.341540500 0.051725210 0.982119100 H15 H 0.463817420 0.436743480 1.459484790 H16 H 0.547201210 0.153597200 1.644741800 H17 H 0.533671050 0.345667200 1.652176430 H18 H 0.488867680 0.053595750 1.438629330 H19 H 0.268235020 0.062051510 0.757818750 H20 H 0.320034650 0.434930760 1.013536150 H21 H 0.197757660 0.049912570 0.536170580 H22 H 0.114373840 0.333058900 0.350913690 H23 H 0.127903990 0.140988900 0.343478950 H24 H 0.172707400 0.433060300 0.557026040 #END data_-168.915_quin_opt_20_22673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 50.6124 _cell_length_b 7.1209 _cell_length_c 15.0081 _cell_angle_alpha 69.4215 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115795060 0.557534770 0.801023180 C2 C 0.139670430 0.250603790 0.800127610 C3 C 0.119586330 0.642245710 0.701104860 C4 C 0.102458710 0.666362410 0.848192060 C5 C 0.142801980 0.343554200 0.700548870 C6 C 0.125855220 0.354029920 0.856119600 C7 C 0.156099970 0.241207830 0.648771860 C8 C 0.162992400 -0.043250560 0.794578920 C9 C 0.166000260 0.050546260 0.695595400 C10 C 0.149950890 0.056855520 0.845639380 C11 C 0.096546230 0.942847470 0.698330120 C12 C 0.072670880 1.249778560 0.699225680 C13 C 0.092754980 0.858136650 0.798248430 C14 C 0.109882570 0.834019920 0.651161220 C15 C 0.069539330 1.156828160 0.798804420 C16 C 0.086486060 1.146352420 0.643233670 C17 C 0.056241350 1.259174440 0.850581460 C18 C 0.049348930 1.543632940 0.704774400 C19 C 0.046341080 1.449836120 0.803757910 C20 C 0.062390440 1.443526860 0.653713930 N1 N 0.132854270 0.533325830 0.654771640 N2 N 0.079487020 0.967056610 0.844581640 O1 O 0.122743530 0.278045020 0.942928620 O2 O 0.089597780 1.222337450 0.556424670 H1 H 0.135275900 0.596476750 0.583673510 H2 H 0.099990860 0.596005620 0.924668970 H3 H 0.158487180 0.312869080 0.572264320 H4 H 0.170856720 -0.192694440 0.830307750 H5 H 0.176207430 -0.026938790 0.654968070 H6 H 0.147189750 -0.009781160 0.922044040 H7 H 0.077065400 0.903905490 0.915679780 H8 H 0.112350420 0.904376710 0.574684300 H9 H 0.053854140 1.187513390 0.927088970 H10 H 0.041484620 1.693076930 0.669045560 H11 H 0.036133900 1.527321380 0.844385220 H12 H 0.065151570 1.510163630 0.577309250 C21 C 0.335776460 1.188956430 0.615819000 C22 C 0.286369220 1.178634960 0.616852800 C23 C 0.335890980 0.986866020 0.619836790 C24 C 0.359626560 1.288521490 0.613391040 C25 C 0.287846050 0.977424640 0.620873070 C26 C 0.310534920 1.296050720 0.614116800 C27 C 0.264421160 0.868652570 0.623434780 C28 C 0.238444300 1.159223310 0.617973650 C29 C 0.240135690 0.959243290 0.621976860 C30 C 0.261408610 1.266440920 0.615477170 C31 C 0.383803320 0.989611700 0.618869360 C32 C 0.433210560 0.999933110 0.617835630 C33 C 0.383688800 1.191702050 0.614851630 C34 C 0.359953230 0.890046630 0.621297300 C35 C 0.431733740 1.201143430 0.613815360 C36 C 0.409044870 0.882517390 0.620571530 C37 C 0.455158610 1.309915500 0.611253680 C38 C 0.481135470 1.019344700 0.616714870 C39 C 0.479444080 1.219324720 0.612711660 C40 C 0.458171170 0.912127100 0.619211350 N3 N 0.312133630 0.888974360 0.622263920 N4 N 0.407446170 1.289593690 0.612424470 O3 O 0.310053320 1.471569590 0.610624860 O4 O 0.409526470 0.706998410 0.624063630 H13 H 0.312701980 0.745417370 0.624945360 H14 H 0.358649600 1.443028460 0.610353520 H15 H 0.265595240 0.714066210 0.626523710 H16 H 0.219275990 1.228229780 0.616883820 H17 H 0.222212350 0.873998510 0.623950820 H18 H 0.261025220 1.420941280 0.612391270 H19 H 0.406877790 1.433150750 0.609743010 H20 H 0.360930190 0.735539660 0.624334810 H21 H 0.453984550 1.464501790 0.608164780 H22 H 0.500303790 0.950338170 0.617804770 H23 H 0.497367450 1.304569420 0.610737730 H24 H 0.458554570 0.757626720 0.622297220 #END data_-168.909_quin_opt_20_33391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 15.3458 _cell_length_b 14.036 _cell_length_c 16.1847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 122.8194 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062823860 0.680798200 0.251592630 C2 C 0.053164360 0.662296090 0.097617270 C3 C 0.159864310 0.784855930 0.242768560 C4 C 0.022076430 0.641098900 0.330213790 C5 C 0.150193550 0.766517330 0.093068460 C6 C 0.003951730 0.613513240 0.178033100 C7 C 0.195478130 0.811199460 0.015347580 C8 C 0.048293470 0.649251180 -0.052169750 C9 C 0.144797680 0.752932360 -0.055995350 C10 C 0.003623950 0.605122080 0.024051170 C11 C 0.172697080 0.806638890 0.391748400 C12 C 0.182356630 0.825140990 0.545723790 C13 C 0.075656680 0.702581140 0.400572500 C14 C 0.213444520 0.846338240 0.313127300 C15 C 0.085327440 0.720919740 0.550272610 C16 C 0.231569220 0.873923900 0.465307980 C17 C 0.040042860 0.676237570 0.627993430 C18 C 0.187227560 0.838185830 0.695510790 C19 C 0.090723350 0.734504650 0.699336390 C20 C 0.231897090 0.882314920 0.619289870 N1 N 0.199842460 0.823706860 0.164513670 N2 N 0.035678530 0.663730260 0.478827440 O1 O -0.080444240 0.522961480 0.184509130 O2 O 0.315965270 0.964475570 0.458831960 H1 H 0.268888530 0.898014350 0.159748330 H2 H -0.052374600 0.561095380 0.334198050 H3 H 0.270035790 0.891289010 0.011975470 H4 H 0.009492120 0.604535440 -0.108592780 H5 H 0.180410780 0.788184080 -0.115556100 H6 H -0.070655760 0.525444240 0.029876940 H7 H -0.033367580 0.589422750 0.483592710 H8 H 0.287895540 0.926341760 0.309143040 H9 H -0.034514760 0.596148050 0.631365620 H10 H 0.226028950 0.882901550 0.751933850 H11 H 0.055110300 0.699252960 0.758897220 H12 H 0.306176790 0.961992820 0.613464150 C21 C 0.190167690 0.318051240 0.770531210 C22 C 0.182780930 0.301506580 0.924623610 C23 C 0.092338480 0.214001830 0.766868480 C24 C 0.239482690 0.374759520 0.697694980 C25 C 0.085479240 0.198209030 0.916720850 C26 C 0.240796400 0.367466160 0.851092720 C27 C 0.031692500 0.136866700 0.988079860 C28 C 0.171008000 0.280635130 1.073940770 C29 C 0.074321430 0.178017120 1.065387950 C30 C 0.224042000 0.341065410 1.003993750 C31 C 0.095894570 0.226333360 0.617322150 C32 C 0.103281350 0.242877970 0.463229730 C33 C 0.193723800 0.330382720 0.620984860 C34 C 0.046579550 0.169625090 0.690158330 C35 C 0.200583040 0.346175520 0.471132490 C36 C 0.045265830 0.176918450 0.536760590 C37 C 0.254369820 0.407517850 0.399773530 C38 C 0.115054340 0.263749370 0.313912590 C39 C 0.211740900 0.366367380 0.322465410 C40 C 0.062020330 0.203319080 0.383859610 N3 N 0.043866310 0.158167690 0.839441720 N4 N 0.242195940 0.386216860 0.548411560 O3 O 0.325736870 0.457750200 0.855467180 O4 O -0.039674560 0.086634300 0.532386120 H13 H -0.025740640 0.084408090 0.835323120 H14 H 0.314250440 0.454102730 0.703271770 H15 H -0.043060040 0.057513740 0.981885070 H16 H 0.203455640 0.311826480 1.134918290 H17 H 0.032167860 0.130048660 1.119955230 H18 H 0.298803260 0.420550040 1.007718050 H19 H 0.311802910 0.459976510 0.552530250 H20 H -0.028188200 0.090281870 0.684581550 H21 H 0.329122350 0.486870760 0.405968240 H22 H 0.082606720 0.232557970 0.252935040 H23 H 0.253894470 0.414335800 0.267898050 H24 H -0.012740950 0.123834460 0.380135260 #END data_-168.909_quin_opt_18_3534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 12.9034 _cell_length_b 16.1847 _cell_length_c 7.0537 _cell_angle_alpha 90.0 _cell_angle_beta 96.0675 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616058270 -0.020517350 0.020662360 C2 C 0.607215750 -0.174492690 -0.007499110 C3 C 0.623075660 -0.029341410 0.221760490 C4 C 0.617106300 0.058103790 -0.059784440 C5 C 0.614407920 -0.179041500 0.193751280 C6 C 0.607645430 -0.094076880 -0.105494640 C7 C 0.613805570 -0.256762360 0.283718040 C8 C 0.599041820 -0.324279700 -0.025414760 C9 C 0.606218910 -0.328105290 0.174770580 C10 C 0.599582160 -0.248058790 -0.114213430 C11 C 0.632025760 0.119638420 0.256376070 C12 C 0.640868210 0.273613790 0.284537560 C13 C 0.625008300 0.128462500 0.055277950 C14 C 0.630977770 0.041017320 0.336822910 C15 C 0.633676040 0.278162590 0.083287170 C16 C 0.640438650 0.193197990 0.382533110 C17 C 0.634278350 0.355883410 -0.006679640 C18 C 0.649042030 0.423400770 0.302453180 C19 C 0.641864950 0.427226360 0.102267840 C20 C 0.648501700 0.347179860 0.391251850 N1 N 0.621948530 -0.107596280 0.300589620 N2 N 0.626135470 0.206717430 -0.023551120 O1 O 0.601489540 -0.087600860 -0.280442320 O2 O 0.646594360 0.186721980 0.557480790 H1 H 0.627210040 -0.112361620 0.443943140 H2 H 0.611553720 0.062088040 -0.214238940 H3 H 0.619337530 -0.260134460 0.438365210 H4 H 0.593127430 -0.380702730 -0.108931770 H5 H 0.605857610 -0.387666030 0.245635430 H6 H 0.594183930 -0.242233030 -0.268170940 H7 H 0.620873990 0.211482690 -0.166904710 H8 H 0.636530350 0.037033070 0.491277420 H9 H 0.628746360 0.359255580 -0.161326740 H10 H 0.654956360 0.479823830 0.385970220 H11 H 0.642226220 0.486787180 0.031403060 H12 H 0.653899970 0.341354150 0.545209420 C21 C 0.119561370 0.753909210 0.677773440 C22 C 0.110403560 0.908001590 0.653842140 C23 C 0.113341200 0.750246490 0.475894880 C24 C 0.126954600 0.681072990 0.783796630 C25 C 0.104407720 0.900098840 0.453242960 C26 C 0.118347610 0.834470710 0.777817110 C27 C 0.096852180 0.971457850 0.338113960 C28 C 0.101305130 1.057318730 0.621197890 C29 C 0.095373700 1.048765920 0.421893360 C30 C 0.108701350 0.987371720 0.734662090 C31 C 0.122116540 0.600700190 0.491782380 C32 C 0.131274290 0.446607780 0.515713650 C33 C 0.128336650 0.604362880 0.693660920 C34 C 0.114723350 0.673536360 0.385759160 C35 C 0.137270130 0.454510530 0.716312840 C36 C 0.123330350 0.520138640 0.391738690 C37 C 0.144825620 0.383151570 0.831441860 C38 C 0.140372610 0.297290650 0.548357910 C39 C 0.146304040 0.305843460 0.747662440 C40 C 0.132976390 0.367237670 0.434893710 N3 N 0.105979270 0.822819730 0.371588660 N4 N 0.135698610 0.531789590 0.797967110 O3 O 0.123691170 0.838845160 0.953041570 O4 O 0.117986610 0.515764180 0.216514200 H13 H 0.101826640 0.818701140 0.228222130 H14 H 0.131530050 0.686649760 0.937907560 H15 H 0.092251780 0.965263070 0.184008510 H16 H 0.100048870 1.118296240 0.684836910 H17 H 0.089558860 1.103333210 0.331771380 H18 H 0.113424710 0.991096010 0.888907930 H19 H 0.139851270 0.535908260 0.941333690 H20 H 0.110147900 0.667959580 0.231648240 H21 H 0.149426000 0.389346270 0.985547260 H22 H 0.141628800 0.236313120 0.484718860 H23 H 0.152118850 0.251276100 0.837784360 H24 H 0.128253060 0.363513330 0.280647840 #END data_-168.900_quin_opt_15_20999 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.667 _cell_length_b 7.0761 _cell_length_c 26.3823 _cell_angle_alpha 90.0 _cell_angle_beta 58.0613 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109157740 1.160016870 0.205167050 C2 C 0.076165770 1.184469680 0.125020240 C3 C 0.110232750 1.360338150 0.207150030 C4 C 0.124574820 1.054474730 0.243036320 C5 C 0.078185020 1.383497650 0.129188510 C6 C 0.091751530 1.061104300 0.163219760 C7 C 0.063060810 1.498073630 0.092110690 C8 C 0.044149760 1.217554090 0.047392620 C9 C 0.046316060 1.415293200 0.051893450 C10 C 0.058996890 1.104633970 0.083724280 C11 C 0.142166630 1.343899570 0.284985730 C12 C 0.175158660 1.319446780 0.365132520 C13 C 0.141091670 1.143578310 0.283002730 C14 C 0.126749530 1.449441750 0.247116490 C15 C 0.173139410 1.120418810 0.360964250 C16 C 0.159572820 1.442812170 0.326933060 C17 C 0.188263640 1.005842810 0.398042020 C18 C 0.207174750 1.286362370 0.442760090 C19 C 0.205008450 1.088623260 0.438259260 C20 C 0.192327620 1.399282490 0.406428420 N1 N 0.094899200 1.464171800 0.169401170 N2 N 0.156425220 1.039744690 0.320751630 O1 O 0.090554560 0.887237860 0.160880890 O2 O 0.160769930 1.616678620 0.329271850 H1 H 0.095844580 1.606442060 0.171674810 H2 H 0.123175040 0.901563360 0.240067130 H3 H 0.064639340 1.650971370 0.095376790 H4 H 0.030955450 1.154683240 0.015666620 H5 H 0.034730900 1.504979030 0.023553480 H6 H 0.057960360 0.951584140 0.081736500 H7 H 0.155479790 0.897474380 0.318477970 H8 H 0.128149310 1.602353110 0.250085690 H9 H 0.186685150 0.852945110 0.394775950 H10 H 0.220369120 1.349233240 0.474486070 H11 H 0.216593650 0.998937470 0.466599250 H12 H 0.193364140 1.552332340 0.408416250 #END data_-168.792_quin_opt_15_19436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 39.8941 _cell_length_b 7.0558 _cell_length_c 15.2363 _cell_angle_alpha 80.5367 _cell_angle_beta 136.0577 _cell_angle_gamma 93.4932 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291554280 1.519912400 0.004427840 C2 C 0.214175580 1.550817130 -0.229389820 C3 C 0.289223400 1.724040600 -0.010254700 C4 C 0.330068490 1.409464880 0.124433800 C5 C 0.213997450 1.753464990 -0.237591110 C6 C 0.253419360 1.422171460 -0.106563610 C7 C 0.176022090 1.873064500 -0.356274500 C8 C 0.138982680 1.590334230 -0.456883410 C9 C 0.139158350 1.791643340 -0.463982710 C10 C 0.176225920 1.472479620 -0.340496130 C11 C 0.364140550 1.701477230 0.215968430 C12 C 0.441519290 1.670572520 0.449786120 C13 C 0.366471460 1.497349060 0.230651000 C14 C 0.325626360 1.811924780 0.095962550 C15 C 0.441697410 1.467924660 0.457987400 C16 C 0.402275490 1.799218200 0.326959970 C17 C 0.479672750 1.348325130 0.576670700 C18 C 0.516712190 1.631055420 0.677279640 C19 C 0.516536520 1.429746320 0.684378940 C20 C 0.479468950 1.748910030 0.560892360 N1 N 0.250884350 1.832737910 -0.129705610 N2 N 0.404810530 1.388651760 0.350101990 O1 O 0.254843850 1.245046600 -0.095611800 O2 O 0.400851040 1.976343070 0.316008110 H1 H 0.249944760 1.977642650 -0.137797600 H2 H 0.330465260 1.253756540 0.131459410 H3 H 0.175947190 2.028738380 -0.362389480 H4 H 0.109858550 1.528584000 -0.542087370 H5 H 0.110069550 1.885209750 -0.554937770 H6 H 0.177540060 1.316555880 -0.330661750 H7 H 0.405750070 1.243746990 0.358193870 H8 H 0.325229590 1.967633110 0.088936950 H9 H 0.479747700 1.192651290 0.582785800 H10 H 0.545836350 1.692805670 0.762483630 H11 H 0.545625370 1.336179940 0.775334110 H12 H 0.478154830 1.904833800 0.551058060 C21 C 0.209866350 1.263730680 0.507337570 C22 C 0.286889690 1.231382790 0.741617620 C23 C 0.208860610 1.466663970 0.500277900 C24 C 0.173085100 1.184452990 0.397279400 C25 C 0.283751180 1.434576170 0.728130800 C26 C 0.249675240 1.134419770 0.630652750 C27 C 0.319842780 1.523496000 0.835859710 C28 C 0.361582090 1.209494760 0.968544070 C29 C 0.358111000 1.411630010 0.954081500 C30 C 0.326195430 1.121715800 0.862960460 C31 C 0.134167240 1.505410560 0.272817890 C32 C 0.057143870 1.537758470 0.038537820 C33 C 0.135172950 1.302477290 0.279877540 C34 C 0.170948470 1.584688300 0.382875970 C35 C 0.060282380 1.334565090 0.052024640 C36 C 0.094358330 1.634721520 0.149502620 C37 C 0.024190790 1.245645210 -0.055704180 C38 C -0.017548540 1.559646480 -0.188388570 C39 C -0.014077450 1.357511230 -0.173926000 C40 C 0.017838120 1.647425440 -0.082804960 N3 N 0.245494960 1.544315160 0.609960290 N4 N 0.098538580 1.224826150 0.170195050 O3 O 0.251147160 0.957845590 0.638596000 O4 O 0.092886370 1.811295700 0.141559410 H13 H 0.244064820 1.689022970 0.602581200 H14 H 0.175236160 1.028517390 0.406906250 H15 H 0.317369730 1.679639320 0.825310900 H16 H 0.391773630 1.123696130 1.061778560 H17 H 0.385724910 1.481713390 1.036435960 H18 H 0.327430900 0.966330650 0.869756400 H19 H 0.099968770 1.080118270 0.177574260 H20 H 0.168797410 1.740623900 0.373249120 H21 H 0.026663800 1.089501970 -0.045155490 H22 H -0.047740120 1.645445120 -0.281623080 H23 H -0.041691410 1.287427920 -0.256280570 H24 H 0.016602620 1.802810630 -0.089600990 #END data_-168.770_quin_opt_62_23094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 32.1996 _cell_length_b 12.9413 _cell_length_c 7.0653 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822566540 0.069687960 0.749906620 C2 C 0.744943260 0.062106930 0.754633600 C3 C 0.821038170 0.064096120 0.549448400 C4 C 0.860835630 0.076023970 0.841390810 C5 C 0.745561140 0.056694370 0.554668430 C6 C 0.783859620 0.068928430 0.863765760 C7 C 0.707880620 0.050211260 0.453892030 C8 C 0.669567930 0.054566900 0.749843680 C9 C 0.670533160 0.049208270 0.551042120 C10 C 0.706513070 0.060910130 0.849238290 C11 C 0.896249110 0.071364370 0.537577070 C12 C 0.973872410 0.078945330 0.532850070 C13 C 0.897777490 0.076956140 0.738035270 C14 C 0.857980040 0.065028390 0.446092840 C15 C 0.973254530 0.084357890 0.732815240 C16 C 0.934956050 0.072123940 0.423717890 C17 C 1.010935010 0.090840960 0.833591680 C18 C 1.049247730 0.086485250 0.537640020 C19 C 1.048282490 0.091843880 0.736441580 C20 C 1.012302580 0.080142020 0.438245400 N1 N 0.782929490 0.057783510 0.459621770 N2 N 0.935886200 0.083268790 0.827861860 O1 O 0.784587160 0.073738160 1.037975990 O2 O 0.934228520 0.067314030 0.249507660 H1 H 0.782604580 0.054060890 0.316950750 H2 H 0.860608790 0.080146970 0.994934070 H3 H 0.708417280 0.046057750 0.300251030 H4 H 0.640069040 0.053693830 0.824056590 H5 H 0.641684640 0.044220130 0.471911680 H6 H 0.707216860 0.065162250 1.002565700 H7 H 0.936211070 0.086991440 0.970532940 H8 H 0.858206890 0.060905400 0.292549580 H9 H 1.010398400 0.094994440 0.987232620 H10 H 1.078746630 0.087358260 0.463427080 H11 H 1.077131050 0.096832000 0.815571950 H12 H 1.011598820 0.075889940 0.284917950 C21 C 0.062645750 0.331354290 -0.075372730 C22 C -0.014983110 0.337894520 -0.082700830 C23 C 0.060580280 0.321929700 0.124503010 C24 C 0.101168950 0.332546750 -0.165339160 C25 C -0.014900660 0.328365620 0.116767240 C26 C 0.024234590 0.339932180 -0.190232250 C27 C -0.052859870 0.326636450 0.216009430 C28 C -0.090388700 0.343723220 -0.080480530 C29 C -0.089955740 0.334233530 0.117841740 C30 C -0.053168830 0.345475470 -0.178362030 C31 C 0.135777510 0.315125840 0.138845150 C32 C 0.213406370 0.308585680 0.146173280 C33 C 0.137842980 0.324550500 -0.061030550 C34 C 0.097254320 0.313933340 0.228811610 C35 C 0.213323920 0.318114570 -0.053294780 C36 C 0.174188690 0.306547910 0.253704710 C37 C 0.251283110 0.319843780 -0.152537000 C38 C 0.288811950 0.302757080 0.143952990 C39 C 0.288378990 0.312246770 -0.054369280 C40 C 0.251592080 0.301004840 0.241834490 N3 N 0.022221830 0.320840300 0.212831040 N4 N 0.176201460 0.325639850 -0.149358550 O3 O 0.025428780 0.348161930 -0.363958940 O4 O 0.172994500 0.298318330 0.427431430 H13 H 0.021515460 0.313890770 0.355067840 H14 H 0.101353110 0.339900460 -0.318477990 H15 H -0.052734600 0.319310960 0.369270810 H16 H -0.119695660 0.349616010 -0.155500770 H17 H -0.119022830 0.332786860 0.195785100 H18 H -0.052054260 0.352701030 -0.331264870 H19 H 0.176907800 0.332589360 -0.291595420 H20 H 0.097070170 0.306579630 0.381950440 H21 H 0.251157880 0.327169300 -0.305798320 H22 H 0.318118920 0.296864350 0.218973260 H23 H 0.317446120 0.313693460 -0.132312570 H24 H 0.250477540 0.293779230 0.394737360 #END data_-168.749_quin_opt_1_2120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 12.3357 _cell_length_b 5.9242 _cell_length_c 6.8631 _cell_angle_alpha 113.6331 _cell_angle_beta 118.129 _cell_angle_gamma 58.1472 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285689700 0.363640370 0.608603800 C2 C 0.440395120 0.490132570 0.578168540 C3 C 0.287713550 0.551290730 0.817794860 C4 C 0.209840440 0.214757200 0.525412800 C5 C 0.438195030 0.673625450 0.787602060 C6 C 0.363407560 0.323761870 0.476794380 C7 C 0.512774320 0.830178480 0.880653920 C8 C 0.590491400 0.621757070 0.558340880 C9 C 0.587618030 0.803568450 0.766684990 C10 C 0.517401760 0.467667200 0.466526140 C11 C 0.137650090 0.435676190 0.854774980 C12 C -0.017055290 0.309183860 0.885210340 C13 C 0.135626280 0.248025710 0.645584020 C14 C 0.213499260 0.584559420 0.937965990 C15 C -0.014855200 0.125690990 0.675776820 C16 C 0.059932140 0.475554750 0.986584410 C17 C -0.089434400 -0.030862110 0.582724950 C18 C -0.167151440 0.177559170 0.905038090 C19 C -0.164278070 -0.004252200 0.696693990 C20 C -0.094061790 0.331649050 0.996852840 N1 N 0.363291620 0.698306330 0.899347020 N2 N 0.060048120 0.101010160 0.564031860 O1 O 0.362835360 0.161712470 0.294786480 O2 O 0.060504510 0.637603840 1.168592490 H1 H 0.363018300 0.830898790 1.048278800 H2 H 0.211097860 0.073342170 0.364745710 H3 H 0.510961570 0.971057070 1.041591260 H4 H 0.649607120 0.603044550 0.470973810 H5 H 0.644675580 0.925301970 0.839959680 H6 H 0.516758200 0.324958380 0.306342360 H7 H 0.060321490 -0.031582220 0.415099980 H8 H 0.212241840 0.725974450 1.098633080 H9 H -0.087621700 -0.171740760 0.421787720 H10 H -0.226267110 0.196271560 0.992405260 H11 H -0.221335660 -0.125985800 0.623419400 H12 H -0.093418330 0.474357920 1.157036620 #END data_-168.748_quin_opt_61_13454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,1/2-y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 37.8384 _cell_length_b 7.0819 _cell_length_c 11.0782 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556734140 0.408224170 0.598037570 C2 C 0.518093940 0.429866430 0.780743600 C3 C 0.557706790 0.608447230 0.594437850 C4 C 0.574988190 0.304087070 0.511362360 C5 C 0.520116160 0.628874600 0.772083870 C6 C 0.536500930 0.307934020 0.693142160 C7 C 0.502248340 0.742064300 0.857071770 C8 C 0.480675390 0.460218760 0.957871190 C9 C 0.482856840 0.657951050 0.948428510 C10 C 0.498181160 0.348658340 0.874543940 C11 C 0.595243410 0.594728830 0.417226510 C12 C 0.633883610 0.573086580 0.234520410 C13 C 0.594270760 0.394505780 0.420826160 C14 C 0.576989390 0.698865940 0.503901680 C15 C 0.631861380 0.374078410 0.243180130 C16 C 0.615476640 0.695019000 0.322121890 C17 C 0.649729180 0.260888690 0.158192270 C18 C 0.671302120 0.542734250 0.057392780 C19 C 0.669120670 0.345001960 0.066835450 C20 C 0.653796350 0.654294660 0.140720030 N1 N 0.539507530 0.710882450 0.680770990 N2 N 0.612470040 0.292070590 0.334492970 O1 O 0.535359700 0.134131070 0.697689470 O2 O 0.616617830 0.868821970 0.317574460 H1 H 0.540630630 0.853108230 0.676532760 H2 H 0.573542190 0.151200580 0.517392110 H3 H 0.503832610 0.894949080 0.850271940 H4 H 0.465377280 0.396294790 1.029930740 H5 H 0.469202380 0.746574750 1.013443880 H6 H 0.497211870 0.195666530 0.878405100 H7 H 0.611346930 0.149844760 0.338731320 H8 H 0.578435390 0.851752440 0.497871940 H9 H 0.648144920 0.108003940 0.164991980 H10 H 0.686600220 0.606658230 -0.014666860 H11 H 0.682775140 0.256378300 0.001819960 H12 H 0.654765660 0.807286490 0.136858820 C21 C 0.346660270 0.919928050 1.126293470 C22 C 0.385425450 0.935097400 0.943629830 C23 C 0.346297910 1.120258560 1.128501350 C24 C 0.328060270 0.818873010 1.213599240 C25 C 0.384008170 1.134390610 0.950900890 C26 C 0.366617860 0.816279510 1.031984330 C27 C 0.402249040 1.244558810 0.865217810 C28 C 0.422993780 0.959176290 0.766478210 C29 C 0.421413120 1.157221030 0.774540270 C30 C 0.405120470 0.850577320 0.850491150 C31 C 0.308662270 1.112822110 1.305620920 C32 C 0.269897100 1.097652780 1.488284640 C33 C 0.309024650 0.912491610 1.303413120 C34 C 0.327262250 1.213877170 1.218315190 C35 C 0.271314390 0.898359570 1.481013580 C36 C 0.288704660 1.216470680 1.399930100 C37 C 0.253073540 0.788191340 1.566696620 C38 C 0.232328810 1.073573880 1.665436300 C39 C 0.233909470 0.875529140 1.657374250 C40 C 0.250202120 1.182172860 1.581423360 N3 N 0.364837800 1.219622630 1.041549160 N4 N 0.290484730 0.813127580 1.390365350 O3 O 0.367229800 0.642333270 1.028646680 O4 O 0.288092770 1.390416940 1.403267870 H13 H 0.364147680 1.361990940 1.044796580 H14 H 0.329041320 0.665787490 1.208635770 H15 H 0.401129460 1.397667750 0.870950670 H16 H 0.438119910 0.892708210 0.694937620 H17 H 0.435359180 1.243534160 0.708978930 H18 H 0.405623800 0.697464850 0.847694640 H19 H 0.291174860 0.670759220 1.387117810 H20 H 0.326281200 1.366962700 1.223278650 H21 H 0.254193100 0.635082440 1.560963880 H22 H 0.217202690 1.140041970 1.736976970 H23 H 0.219963400 0.789216060 1.722935700 H24 H 0.249698770 1.335285340 1.584219910 #END data_-168.725_quin_opt_60_909__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 12.9995 _cell_length_b 32.1648 _cell_length_c 7.0698 _cell_angle_alpha 91.7172 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884191840 0.865369650 0.284836730 C2 C 0.882584360 0.943087750 0.312281910 C3 C 0.882407920 0.868492970 0.085079350 C4 C 0.885856290 0.826307910 0.365005060 C5 C 0.880803330 0.944057860 0.112385910 C6 C 0.884359330 0.903238200 0.409883060 C7 C 0.879116560 0.982603220 0.022767510 C8 C 0.881017060 1.018628670 0.329568500 C9 C 0.879241490 1.019241750 0.130732250 C10 C 0.882646950 0.980831290 0.418020460 C11 C 0.884021770 0.793246510 0.051212020 C12 C 0.885629190 0.715528400 0.023766820 C13 C 0.885805630 0.790123180 0.250969390 C14 C 0.882357360 0.832308230 -0.028956340 C15 C 0.887410210 0.714558290 0.223662820 C16 C 0.883854320 0.755377940 -0.073834360 C17 C 0.889096940 0.676012950 0.313281260 C18 C 0.887196380 0.639987500 0.006480240 C19 C 0.888971950 0.639374410 0.205316490 C20 C 0.885566490 0.677784880 -0.081971710 N1 N 0.880724060 0.907381350 0.006517360 N2 N 0.887489520 0.751234770 0.329531320 O1 O 0.885906610 0.901125450 0.583660660 O2 O 0.882306870 0.757490680 -0.247611960 H1 H 0.879651060 0.908837760 -0.135867720 H2 H 0.887171800 0.825315740 0.518419400 H3 H 0.877748470 0.983286590 -0.130838530 H4 H 0.881081330 1.047587780 0.412325850 H5 H 0.877961660 1.048767720 0.060148650 H6 H 0.884022660 0.978908060 0.570949230 H7 H 0.888562550 0.749778400 0.471916470 H8 H 0.881041850 0.833300390 -0.182370690 H9 H 0.890465000 0.675329540 0.466887230 H10 H 0.887132040 0.611028360 -0.076277130 H11 H 0.890251750 0.609848410 0.275900030 H12 H 0.884190820 0.679708080 -0.234900530 C21 C 0.138364950 0.707418580 0.375237940 C22 C 0.138812010 0.785079390 0.407644620 C23 C 0.130668300 0.705739360 0.575077040 C24 C 0.141697140 0.670631170 0.266066230 C25 C 0.131173640 0.781263420 0.605978800 C26 C 0.142877070 0.747928020 0.280647430 C27 C 0.127436370 0.817313340 0.724088310 C28 C 0.138810660 0.860340200 0.448412510 C29 C 0.131227810 0.856195810 0.645427640 C30 C 0.142526340 0.825003530 0.332033590 C31 C 0.129835800 0.630374000 0.550892390 C32 C 0.129388810 0.552713180 0.518485750 C33 C 0.137532520 0.632053200 0.351053320 C34 C 0.126503570 0.667161390 0.660064120 C35 C 0.137027180 0.556529140 0.320151560 C36 C 0.125323650 0.589864530 0.645482940 C37 C 0.140764490 0.520479250 0.202042040 C38 C 0.129390260 0.477452380 0.477717870 C39 C 0.136973120 0.481596770 0.280702740 C40 C 0.125674590 0.512789050 0.594096780 N3 N 0.127436290 0.742393400 0.682534140 N4 N 0.140764490 0.595399140 0.243596240 O3 O 0.149558350 0.749987660 0.107260160 O4 O 0.118642540 0.587804890 0.818870230 H13 H 0.121776580 0.740433630 0.824358910 H14 H 0.147618340 0.673314460 0.113669990 H15 H 0.121568260 0.814319510 0.876446790 H16 H 0.141720760 0.891011320 0.388789280 H17 H 0.128262010 0.883763990 0.737808590 H18 H 0.148394030 0.826752690 0.179397320 H19 H 0.146424180 0.597358950 0.101771420 H20 H 0.120582370 0.664478090 0.812460370 H21 H 0.146632620 0.523473040 0.049683600 H22 H 0.126480230 0.446781240 0.537341120 H23 H 0.139938940 0.454028550 0.188321820 H24 H 0.119806850 0.511039860 0.746733060 #END data_-168.704_quin_opt_5_13493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.3839 _cell_length_b 4.5326 _cell_length_c 99.4438 _cell_angle_alpha 90.0 _cell_angle_beta 165.5042 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.061285220 0.626569720 0.777081750 C2 C 1.561756270 0.298671170 0.853483130 C3 C 0.932026020 0.718748000 0.773161670 C4 C 0.879756140 0.742199950 0.741969360 C5 C 1.418971900 0.399507810 0.847452300 C6 C 1.388176190 0.408213170 0.818193530 C7 C 1.590403880 0.291016060 0.881749970 C8 C 2.041420420 -0.014955680 0.927442630 C9 C 1.897187450 0.086739610 0.921098060 C10 C 1.873665600 0.091068550 0.893820760 C11 C 0.442357410 1.040300410 0.698976170 C12 C -0.058113920 1.368198890 0.622574750 C13 C 0.571616330 0.948122050 0.702896210 C14 C 0.623886400 0.924670380 0.734088550 C15 C 0.084670450 1.267362240 0.628605580 C16 C 0.115466340 1.258657160 0.657864370 C17 C -0.086761430 1.375853790 0.594307930 C18 C -0.537778250 1.681825450 0.548615230 C19 C -0.393545290 1.580130170 0.554959800 C20 C -0.370023430 1.575801220 0.582237110 N1 N 1.113582110 0.602895130 0.808149230 N2 N 0.390060140 1.063975130 0.667908640 O1 O 1.504382640 0.325606020 0.822193710 O2 O -0.000740560 1.341263960 0.653864140 H1 H 1.017159900 0.672088510 0.804667840 H2 H 0.987660810 0.665687740 0.746338350 H3 H 1.480298050 0.368750370 0.877055100 H4 H 2.281952990 -0.175090110 0.958449530 H5 H 2.027140780 0.004710820 0.947312520 H6 H 1.975567770 0.018656840 0.897283110 H7 H 0.486482730 0.994781620 0.671390080 H8 H 0.515981720 1.001182600 0.729719550 H9 H 0.023344020 1.298119600 0.599002750 H10 H -0.778311100 1.841959810 0.517608300 H11 H -0.523498990 1.662159080 0.528745290 H12 H -0.471925700 1.648213130 0.578774730 #END data_-168.683_quin_opt_62_14029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z _cell_length_a 32.653 _cell_length_b 13.5691 _cell_length_c 7.0783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962329070 0.619320060 0.736982100 C2 C 0.885790560 0.619352950 0.752373520 C3 C 0.963207970 0.621979570 0.937348550 C4 C 0.998948060 0.618010030 0.635805010 C5 C 0.888777580 0.622048290 0.951694450 C6 C 0.922836490 0.617863150 0.633426520 C7 C 0.852849770 0.623436380 1.061986430 C8 C 0.811581330 0.619436820 0.776672730 C9 C 0.814896570 0.622127880 0.974743500 C10 C 0.846800580 0.618095910 0.667951080 C11 C 1.037456390 0.621929380 0.929703150 C12 C 1.113994920 0.621896570 0.914311750 C13 C 1.036577510 0.619269950 0.729336710 C14 C 1.000837430 0.623239380 1.030880270 C15 C 1.111007900 0.619201220 0.714990810 C16 C 1.076949000 0.623386270 1.033258760 C17 C 1.146935690 0.617813170 0.604698800 C18 C 1.188204140 0.621812790 0.890012520 C19 C 1.184888900 0.619121730 0.691941750 C20 C 1.152984890 0.623153700 0.998734180 N1 N 0.926726750 0.623303160 1.036832360 N2 N 1.073058760 0.617946310 0.629852930 O1 O 0.921480950 0.615543330 0.459451160 O2 O 1.078304540 0.625706250 1.207234120 H1 H 0.928106650 0.625022170 1.179231710 H2 H 0.996897570 0.615995010 0.482695070 H3 H 0.855205800 0.625508170 1.215116450 H4 H 0.781633810 0.618448580 0.710279450 H5 H 0.787413860 0.623189190 1.061152940 H6 H 0.845670250 0.616042070 0.514813350 H7 H 1.071678820 0.616227270 0.487453540 H8 H 1.002887920 0.625254410 1.183990210 H9 H 1.144579700 0.615741410 0.451568830 H10 H 1.218151670 0.622801090 0.956405820 H11 H 1.212371650 0.618060460 0.605532360 H12 H 1.154115240 0.625207510 1.151871930 C21 C 0.037670930 0.380679940 0.263017900 C22 C 0.114209440 0.380647050 0.247626480 C23 C 0.036792030 0.378020430 0.062651450 C24 C 0.001051940 0.381989970 0.364194990 C25 C 0.111222420 0.377951710 0.048305550 C26 C 0.077163510 0.382136850 0.366573480 C27 C 0.147150230 0.376563620 -0.061986430 C28 C 0.188418670 0.380563180 0.223327270 C29 C 0.185103430 0.377872120 0.025256500 C30 C 0.153199420 0.381904090 0.332048920 C31 C -0.037456390 0.378070620 0.070296850 C32 C -0.113994920 0.378103430 0.085688250 C33 C -0.036577510 0.380730050 0.270663290 C34 C -0.000837430 0.376760620 -0.030880270 C35 C -0.111007900 0.380798780 0.285009190 C36 C -0.076949000 0.376613730 -0.033258760 C37 C -0.146935690 0.382186830 0.395301200 C38 C -0.188204140 0.378187210 0.109987480 C39 C -0.184888900 0.380878270 0.308058250 C40 C -0.152984890 0.376846300 0.001265820 N3 N 0.073273250 0.376696840 -0.036832360 N4 N -0.073058760 0.382053690 0.370147070 O3 O 0.078519050 0.384456670 0.540548840 O4 O -0.078304540 0.374293750 -0.207234120 H13 H 0.071893350 0.374977830 -0.179231710 H14 H 0.003102430 0.384004990 0.517304930 H15 H 0.144794200 0.374491830 -0.215116450 H16 H 0.218366190 0.381551420 0.289720550 H17 H 0.212586140 0.376810810 -0.061152940 H18 H 0.154329750 0.383957930 0.485186650 H19 H -0.071678820 0.383772730 0.512546460 H20 H -0.002887920 0.374745590 -0.183990210 H21 H -0.144579700 0.384258590 0.548431170 H22 H -0.218151670 0.377198910 0.043594180 H23 H -0.212371650 0.381939540 0.394467640 H24 H -0.154115240 0.374792490 -0.151871930 #END data_-168.678_quin_opt_20_19856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 31.9041 _cell_length_b 7.0602 _cell_length_c 13.2879 _cell_angle_alpha 90.0 _cell_angle_beta 79.4056 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092799360 0.110613110 0.374705640 C2 C 0.014372800 0.085609030 0.377596240 C3 C 0.094445400 -0.089789870 0.381120800 C4 C 0.129976650 0.216454690 0.370254230 C5 C 0.018173320 -0.113480240 0.383958510 C6 C 0.051917750 0.209290720 0.372617150 C7 C -0.018258050 -0.228359610 0.388635290 C8 C -0.061626800 0.051978060 0.380625230 C9 C -0.057495220 -0.145818200 0.386949030 C10 C -0.025918240 0.165198910 0.376050120 C11 C 0.170560990 -0.072832330 0.378431650 C12 C 0.248987560 -0.047828260 0.375541110 C13 C 0.168914960 0.127570630 0.372016560 C14 C 0.133383730 -0.178673940 0.382883030 C15 C 0.245187040 0.151261010 0.369178850 C16 C 0.211442630 -0.171509970 0.380520110 C17 C 0.281618380 0.266140410 0.364502100 C18 C 0.324987140 -0.014197270 0.372512230 C19 C 0.320855560 0.183598980 0.366188430 C20 C 0.289278580 -0.127418120 0.377087340 N1 N 0.057400440 -0.193917300 0.385550540 N2 N 0.205959950 0.231698030 0.367586790 O1 O 0.049881730 0.383222860 0.367055870 O2 O 0.213478640 -0.345442100 0.386081560 H1 H 0.059357560 -0.336259240 0.389906740 H2 H 0.127303390 0.369420900 0.365416340 H3 H -0.015275550 -0.381303910 0.393522210 H4 H -0.092579240 0.114660520 0.379385590 H5 H -0.085353480 -0.235740040 0.390563530 H6 H -0.027645050 0.318305690 0.371140480 H7 H 0.204002790 0.374040010 0.363230550 H8 H 0.136056990 -0.331640160 0.387720910 H9 H 0.278635920 0.419084660 0.359615220 H10 H 0.355939590 -0.076879750 0.373751940 H11 H 0.348713860 0.273520780 0.362573970 H12 H 0.291005420 -0.280524940 0.381996940 C21 C 0.147048420 1.222508630 0.625598480 C22 C 0.068967360 1.250676490 0.624563290 C23 C 0.149897920 1.423005110 0.621133110 C24 C 0.183487810 1.115090870 0.628240150 C25 C 0.073965070 1.449773320 0.620093570 C26 C 0.105674560 1.125391470 0.627548450 C27 C 0.038317290 1.566204720 0.617300750 C28 C -0.006652060 1.287378480 0.623425450 C29 C -0.001330110 1.485168360 0.618974590 C30 C 0.028289050 1.172636790 0.626147790 C31 C 0.225704360 1.402979120 0.622094030 C32 C 0.303785440 1.374811270 0.623129150 C33 C 0.222854880 1.202482650 0.626559340 C34 C 0.189264990 1.510396910 0.619452390 C35 C 0.298787730 1.175714450 0.627598870 C36 C 0.267078250 1.500096310 0.620144100 C37 C 0.334435490 1.059283020 0.630391650 C38 C 0.379404850 1.338109270 0.624266890 C39 C 0.374082900 1.140319380 0.628717740 C40 C 0.344463740 1.452850950 0.621544550 N3 N 0.113585750 1.528703210 0.618493380 N4 N 0.259167070 1.096784580 0.629199100 O3 O 0.102594110 0.951402220 0.631429960 O4 O 0.270158710 1.674085560 0.616262420 H13 H 0.116368820 1.671074390 0.615506160 H14 H 0.179902650 0.962110730 0.631618800 H15 H 0.042219480 1.719152330 0.613866440 H16 H -0.037911620 1.225885610 0.624679330 H17 H -0.028580950 1.576277770 0.616821310 H18 H 0.025640830 1.019476730 0.629577450 H19 H 0.256383960 0.954413360 0.632186350 H20 H 0.192850150 1.663377050 0.616073750 H21 H 0.330533340 0.906335450 0.633825940 H22 H 0.410664440 1.399602160 0.623012940 H23 H 0.401333790 1.049210020 0.630871000 H24 H 0.347111990 1.606011050 0.618114930 #END data_-168.664_quin_opt_4_3611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 34.1249 _cell_length_b 7.0615 _cell_length_c 7.8156 _cell_angle_alpha 74.6969 _cell_angle_beta 25.2424 _cell_angle_gamma 83.2197 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333349130 0.481179610 1.091024170 C2 C 0.179275730 0.456501100 1.552736910 C3 C 0.334173950 0.678735940 1.099608830 C4 C 0.407480470 0.400657860 0.863806720 C5 C 0.184369780 0.654166610 1.548399640 C6 C 0.254377400 0.358771300 1.321521780 C7 C 0.111563900 0.743973840 1.772248030 C8 C 0.029810670 0.441731120 2.001308010 C9 C 0.035576830 0.638348130 1.994867170 C10 C 0.101197510 0.353125380 1.781732360 C11 C 0.483545340 0.709738260 0.652628550 C12 C 0.637618800 0.734416850 0.190915490 C13 C 0.482720570 0.512182010 0.644043570 C14 C 0.409414030 0.790260020 0.879845960 C15 C 0.632524750 0.536751340 0.195252760 C16 C 0.562517090 0.832146580 0.422130910 C17 C 0.705330590 0.446944090 -0.028595600 C18 C 0.787083880 0.749186900 -0.257655900 C19 C 0.781317720 0.552569890 -0.251215050 C20 C 0.715697040 0.837792640 -0.038080250 N1 N 0.260345740 0.757696180 1.325751410 N2 N 0.556548820 0.433221790 0.417900960 O1 O 0.252464570 0.186919300 1.317666660 O2 O 0.564430010 1.003998730 0.425985420 H1 H 0.262364800 0.898334220 1.327928180 H2 H 0.404085980 0.248996390 0.865472480 H3 H 0.115601120 0.895864770 1.768544010 H4 H -0.030153620 0.360803470 2.177095870 H5 H -0.020138950 0.709029520 2.166338930 H6 H 0.099634220 0.201878460 1.778003920 H7 H 0.554529660 0.292583650 0.415724540 H8 H 0.412808520 0.941921490 0.878180200 H9 H 0.701293470 0.295053260 -0.024891930 H10 H 0.847048230 0.830114640 -0.433444070 H11 H 0.837033590 0.481888590 -0.422687160 H12 H 0.717260360 0.989039580 -0.034351830 C21 C 0.627015740 0.040248380 -0.289115560 C22 C 0.780566500 0.070692610 -0.746428800 C23 C 0.629433990 0.236880250 -0.282059390 C24 C 0.551620380 -0.066422260 -0.071344270 C25 C 0.778719680 0.265837510 -0.726619690 C26 C 0.703918020 -0.053564120 -0.526067040 C27 C 0.852943870 0.381360140 -0.940338410 C28 C 0.929676500 0.109480950 -1.190001970 C29 C 0.927140650 0.303322420 -1.168200600 C30 C 0.856889430 -0.004380890 -0.980403040 C31 C 0.480687740 0.214599800 0.161220990 C32 C 0.327136920 0.184155530 0.618534540 C33 C 0.478269430 0.017967900 0.154165130 C34 C 0.556083060 0.321270500 -0.056550270 C35 C 0.328983740 -0.010989360 0.598725430 C36 C 0.403785430 0.308412370 0.398172490 C37 C 0.254759590 -0.126512050 0.812444120 C38 C 0.178026900 0.145367100 1.062108000 C39 C 0.180562740 -0.048474370 1.040306620 C40 C 0.250813970 0.259228940 0.852509070 N3 N 0.704500110 0.341830040 -0.498893410 N4 N 0.403203270 -0.086981830 0.370999180 O3 O 0.703009000 -0.224170350 -0.535768080 O4 O 0.404694360 0.479018450 0.407874130 H13 H 0.704794300 0.481569480 -0.489988990 H14 H 0.552522690 -0.216419420 -0.084904030 H15 H 0.851401980 0.531268830 -0.924750550 H16 H 0.988267580 0.050297790 -1.369735260 H17 H 0.983974450 0.393719970 -1.331764440 H18 H 0.855969540 -0.154555480 -0.988609930 H19 H 0.402909180 -0.226721290 0.362094410 H20 H 0.555180760 0.471267670 -0.042990510 H21 H 0.256301380 -0.276420730 0.796856610 H22 H 0.119435750 0.204550230 1.241841600 H23 H 0.123728850 -0.138871900 1.203870810 H24 H 0.251733820 0.409403590 0.860715990 #END data_-168.620_quin_opt_14_7734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,1/2-y,1/2+z _cell_length_a 114.3635 _cell_length_b 13.2121 _cell_length_c 19.9993 _cell_angle_alpha 90.0 _cell_angle_beta 2.7269 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570415750 0.026717760 1.082301820 C2 C 0.518397280 -0.128989310 1.449171620 C3 C 0.781710560 0.051066290 -0.086235250 C4 C 0.496808700 0.090633670 1.451028580 C5 C 0.730410040 -0.100398040 0.274511300 C6 C 0.426425480 -0.066164950 1.918978280 C7 C 0.814270210 -0.161890480 -0.151622810 C8 C 0.477912130 -0.278941580 1.749840410 C9 C 0.688887970 -0.249809630 0.580577660 C10 C 0.395032190 -0.218715090 2.171312420 C11 C 0.839984710 0.202872860 -0.485378400 C12 C 0.892003120 0.358579990 -0.852247860 C13 C 0.628689840 0.178524390 0.683159010 C14 C 0.913591870 0.138956980 -0.854105800 C15 C 0.679990370 0.329988720 0.322412470 C16 C 0.983975090 0.295755610 -1.322055490 C17 C 0.596130090 0.391481120 0.748547210 C18 C 0.932488110 0.508532280 -1.152915660 C19 C 0.721512270 0.479400340 0.016347090 C20 C 1.015368050 0.448305800 -1.574387670 N1 N 0.853612340 -0.012737690 -0.445656550 N2 N 0.556788170 0.242328400 1.042579680 O1 O 0.242446140 -0.088529970 2.937056840 O2 O 1.167954210 0.318120720 -2.340132720 H1 H 1.004688400 0.006028190 -1.282062500 H2 H 0.334091500 0.069202240 2.352353220 H3 H 0.977204100 -0.139798540 -1.054422940 H4 H 0.381532190 -0.348033890 2.313484480 H5 H 0.755219880 -0.296632740 0.242523070 H6 H 0.233161180 -0.238278490 3.066977970 H7 H 0.405712060 0.223562420 1.878985910 H8 H 1.076309060 0.160388410 -1.755430440 H9 H 0.433196250 0.369389290 1.651347060 H10 H 1.028867990 0.577624660 -1.716559390 H11 H 0.655180410 0.526223550 0.354401410 H12 H 1.177239160 0.467869230 -2.470053850 C21 C 4.987586020 0.526717760 -18.936642150 C22 C 5.039604490 0.371010690 -19.303511970 C23 C 4.776291210 0.551066290 -17.768105080 C24 C 5.061193080 0.590633670 -19.305368910 C25 C 4.827591740 0.399601960 -18.128851650 C26 C 5.131576300 0.433835050 -19.773318620 C27 C 4.743731570 0.338109520 -17.702717540 C28 C 5.080089650 0.221058420 -19.604180770 C29 C 4.869113810 0.250190370 -18.434918020 C30 C 5.162969590 0.281284910 -20.025652780 C31 C 4.718017060 0.702872860 -17.368961920 C32 C 4.665998650 0.858579990 -17.002092450 C33 C 4.929311930 0.678524390 -18.537499340 C34 C 4.644409900 0.638956980 -17.000234530 C35 C 4.878011400 0.829988720 -18.176752790 C36 C 4.574026680 0.795755610 -16.532284830 C37 C 4.961871680 0.891481120 -18.602887520 C38 C 4.625513660 1.008532280 -16.701424640 C39 C 4.836489500 0.979400340 -17.870687390 C40 C 4.542633720 0.948305800 -16.279952630 N3 N 4.704389430 0.487262310 -17.408683800 N4 N 5.001213600 0.742328400 -18.896920000 O3 O 5.315555640 0.411470030 -20.791397190 O4 O 4.390047560 0.818120720 -15.514207600 H13 H 4.553313370 0.506028190 -16.572277840 H14 H 5.223910270 0.569202240 -20.206693550 H15 H 4.580797680 0.360201460 -16.799917410 H16 H 5.176469590 0.151966110 -20.167824850 H17 H 4.802781900 0.203367260 -18.096863430 H18 H 5.324840590 0.261721510 -20.921318330 H19 H 5.152289710 0.723562420 -19.733326230 H20 H 4.481692710 0.660388410 -16.098909900 H21 H 5.124805520 0.869389290 -19.505687370 H22 H 4.529133770 1.077624660 -16.137780910 H23 H 4.902821360 1.026223550 -18.208741710 H24 H 4.380762610 0.967869230 -15.384286460 #END data_-168.620_quin_opt_15_2910__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 29.1205 _cell_length_b 8.2962 _cell_length_c 35.8194 _cell_angle_alpha 81.2465 _cell_angle_beta 157.8759 _cell_angle_gamma 106.2244 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136227660 0.701448860 0.080411150 C2 C 0.238878230 0.637625550 0.102222560 C3 C 0.032330890 0.710843160 -0.020570630 C4 C 0.135134320 0.727845200 0.117078890 C5 C 0.132501630 0.648829550 0.000968890 C6 C 0.246305620 0.663710210 0.147671550 C7 C 0.127899430 0.623331650 -0.040560390 C8 C 0.333555550 0.576023010 0.118633830 C9 C 0.227352760 0.587469780 0.017885700 C10 C 0.338394790 0.601040560 0.159658180 C11 C -0.071054310 0.772870650 -0.045431400 C12 C -0.173704860 0.836694080 -0.067242800 C13 C 0.032842470 0.763476470 0.055550390 C14 C -0.069961040 0.746474270 -0.082099180 C15 C -0.067328260 0.825490080 0.034010870 C16 C -0.181132350 0.810609260 -0.112691830 C17 C -0.062725990 0.850988020 0.075540190 C18 C -0.268382100 0.898296780 -0.083654020 C19 C -0.162179310 0.886850010 0.017094110 C20 C -0.273221340 0.873279230 -0.124678370 N1 N 0.034115680 0.684552190 -0.056427810 N2 N 0.031057610 0.789767400 0.091407540 O1 O 0.337367250 0.655037900 0.235577820 O2 O -0.272193870 0.819281850 -0.200598050 H1 H -0.040925750 0.691563050 -0.128550470 H2 H 0.216531470 0.719540270 0.194783820 H3 H 0.046086870 0.631992440 -0.118372680 H4 H 0.410784920 0.547851990 0.163526810 H5 H 0.222768360 0.568005340 -0.014917920 H6 H 0.418451100 0.593438910 0.237006910 H7 H 0.106099100 0.782756450 0.163530220 H8 H -0.151358190 0.754779190 -0.159804110 H9 H 0.019086510 0.842327320 0.153352460 H10 H -0.345611450 0.926467930 -0.128546990 H11 H -0.157594970 0.906314540 0.049897700 H12 H -0.353277720 0.880880840 -0.202027140 C21 C 0.318463160 0.919232440 0.439503320 C22 C 0.228109100 0.685111340 0.428107930 C23 C 0.446107710 0.924271920 0.544068970 C24 C 0.302457670 1.030082710 0.396084010 C25 C 0.357857220 0.696648240 0.532679180 C26 C 0.201452290 0.797128960 0.375561910 C27 C 0.380513560 0.587965190 0.581005210 C28 C 0.146412290 0.458134630 0.421917220 C29 C 0.275802190 0.470676090 0.525924650 C30 C 0.123825480 0.564701950 0.374238850 C31 C 0.538339010 1.151329740 0.558877960 C32 C 0.628693120 1.385450960 0.570273390 C33 C 0.410694510 1.146290390 0.454312350 C34 C 0.554344560 1.040479510 0.602297280 C35 C 0.498944990 1.373914060 0.465702140 C36 C 0.655349940 1.273433260 0.622819390 C37 C 0.476288610 1.482597080 0.417376100 C38 C 0.710389920 1.612427770 0.576464120 C39 C 0.581000020 1.599886300 0.472456690 C40 C 0.732976730 1.505860450 0.624142490 N3 N 0.461230180 0.813868200 0.586653690 N4 N 0.395572090 1.256694150 0.411727640 O3 O 0.089844260 0.790928140 0.284615610 O4 O 0.766957990 1.279634290 0.713765740 H13 H 0.552905690 0.819545830 0.661100160 H14 H 0.203118630 1.022036130 0.315837500 H15 H 0.480273880 0.597017120 0.661358820 H16 H 0.065335050 0.365629410 0.379733460 H17 H 0.294417900 0.387529280 0.563945420 H18 H 0.025665350 0.559421210 0.294197320 H19 H 0.303896480 1.251016360 0.337281130 H20 H 0.653683590 1.048526090 0.682543790 H21 H 0.376528370 1.473545320 0.337022530 H22 H 0.791467200 1.704933110 0.618647910 H23 H 0.562384390 1.683033280 0.434435970 H24 H 0.831136910 1.511141220 0.704184030 #END data_-168.620_quin_opt_9_3793 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 20.7123 _cell_length_b 25.0078 _cell_length_c 4.985 _cell_angle_alpha 90.0 _cell_angle_beta 110.716 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328994760 1.268966840 0.822053660 C2 C 0.265105890 1.317519230 1.089888780 C3 C 0.376333310 1.312214430 0.881032480 C4 C 0.337779400 1.225232980 0.665004780 C5 C 0.314042330 1.359305150 1.141187930 C6 C 0.270116040 1.269665690 0.925739170 C7 C 0.308002300 1.404610660 1.298790380 C8 C 0.205368200 1.366623790 1.352651610 C9 C 0.254298970 1.407945770 1.402407430 C10 C 0.211137820 1.322086710 1.197902030 C11 C 0.440048030 1.266677040 0.623747120 C12 C 0.503936900 1.218124660 0.355911810 C13 C 0.392709470 1.223429460 0.564768110 C14 C 0.431263430 1.310410880 0.780796020 C15 C 0.455000450 1.176338740 0.304612660 C16 C 0.498926800 1.265978170 0.520061620 C17 C 0.461040440 1.131033250 0.147010210 C18 C 0.563674530 1.169020130 0.093148770 C19 C 0.514743760 1.127698160 0.043392950 C20 C 0.557904920 1.213557210 0.247898360 N1 N 0.367262830 1.355506120 1.036996350 N2 N 0.401780000 1.180137760 0.408804240 O1 O 0.228494040 1.232461850 0.876587650 O2 O 0.540548740 1.303182060 0.569212740 H1 H 0.401638480 1.385752260 1.076739700 H2 H 0.300382400 1.193004630 0.624625740 H3 H 0.345651760 1.436677140 1.337988650 H4 H 0.163556930 1.369792890 1.435140410 H5 H 0.250163990 1.443041020 1.523663820 H6 H 0.174561070 1.289298740 1.154450970 H7 H 0.367404310 1.149891620 0.369061090 H8 H 0.468660440 1.342639240 0.821175060 H9 H 0.423391020 1.098966770 0.107811740 H10 H 0.605485790 1.165851040 0.010659770 H11 H 0.518878780 1.092602890 -0.077863640 H12 H 0.594481710 1.246345160 0.291349420 C21 C 0.328994770 0.857629910 0.322053650 C22 C 0.265105890 0.809077510 0.589888760 C23 C 0.376333310 0.814382320 0.381032440 C24 C 0.337779410 0.901363770 0.165004780 C25 C 0.314042330 0.767291600 0.641187890 C26 C 0.270116050 0.856931060 0.425739160 C27 C 0.308002300 0.721986080 0.798790330 C28 C 0.205368200 0.759972960 0.852651590 C29 C 0.254298970 0.718650980 0.902407390 C30 C 0.211137820 0.804510040 0.697902010 C31 C 0.440048030 0.859919700 0.123747080 C32 C 0.503936900 0.908472080 -0.144088230 C33 C 0.392709480 0.903167280 0.064768090 C34 C 0.431263430 0.816185860 0.280795960 C35 C 0.455000460 0.950258000 -0.195387360 C36 C 0.498926800 0.860618570 0.020061570 C37 C 0.461040450 0.995563500 -0.352989800 C38 C 0.563674530 0.957576610 -0.406851260 C39 C 0.514743770 0.998898590 -0.456607070 C40 C 0.557904920 0.913039530 -0.252101680 N3 N 0.367262830 0.771090620 0.536996300 N4 N 0.401780010 0.946458990 -0.091195770 O3 O 0.228494050 0.894134900 0.376587670 O4 O 0.540548730 0.823414680 0.069212670 H13 H 0.401638470 0.740844480 0.576739630 H14 H 0.300382410 0.933592130 0.124625750 H15 H 0.345651750 0.689919600 0.837988580 H16 H 0.163556940 0.756803860 0.935140400 H17 H 0.250163990 0.683555720 1.023663770 H18 H 0.174561080 0.837298010 0.654450970 H19 H 0.367404320 0.976705130 -0.130938900 H20 H 0.468660430 0.783957500 0.321174990 H21 H 0.423391030 1.027629980 -0.392188250 H22 H 0.605485790 0.960745700 -0.489340270 H23 H 0.518878780 1.033993850 -0.577863640 H24 H 0.594481700 0.880251570 -0.208650640 #END data_-168.620_quin_opt_5_8995__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 38.8508 _cell_length_b 7.5363 _cell_length_c 7.0483 _cell_angle_alpha 118.1755 _cell_angle_beta 52.7783 _cell_angle_gamma 104.57 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294354530 0.968313190 0.977135370 C2 C 0.216228200 0.892465940 1.169561880 C3 C 0.297929650 0.954623830 0.757957120 C4 C 0.330475070 1.011512860 0.986631450 C5 C 0.221951710 0.880820720 0.945699030 C6 C 0.252554290 0.937262580 1.197047360 C7 C 0.186655490 0.837722980 0.924509720 C8 C 0.140596910 0.818391040 1.346079970 C9 C 0.146640880 0.807133910 1.122658400 C10 C 0.175191930 0.860627030 1.367470480 C11 C 0.373803340 1.027902780 0.563551610 C12 C 0.451929690 1.103749920 0.371124960 C13 C 0.370228250 1.041592020 0.782729720 C14 C 0.337682830 0.984703210 0.554055460 C15 C 0.446206190 1.115395140 0.594987810 C16 C 0.415603600 1.058953490 0.343639550 C17 C 0.481502380 1.158492780 0.616177180 C18 C 0.527560980 1.177824600 0.194606790 C19 C 0.521517020 1.189081740 0.418028360 C20 C 0.492965960 1.135588620 0.173216280 N1 N 0.261931330 0.911610130 0.749871360 N2 N 0.406226590 1.084605820 0.790815420 O1 O 0.248842780 0.948589020 1.388986780 O2 O 0.419315140 1.047626710 0.151699920 H1 H 0.265226580 0.902964490 0.592258470 H2 H 0.326334140 1.020586590 1.157857310 H3 H 0.191115390 0.828834350 0.752356710 H4 H 0.109056740 0.794053010 1.499769660 H5 H 0.119665620 0.774073570 1.104275070 H6 H 0.171987990 0.870682300 1.536264200 H7 H 0.402931290 1.093251480 0.948428500 H8 H 0.341823760 0.975629470 0.382829600 H9 H 0.477042530 1.167381380 0.788329990 H10 H 0.559101170 1.202162510 0.040916960 H11 H 0.548492320 1.222142050 0.436411490 H12 H 0.496169920 1.125533440 0.004422500 C21 C 0.289233570 0.445455530 -0.237865770 C22 C 0.367351460 0.521458180 -0.430189010 C23 C 0.285658230 0.459128390 -0.018694260 C24 C 0.253106570 0.402388370 -0.247287170 C25 C 0.361637550 0.532902810 -0.206445020 C26 C 0.331030680 0.476574730 -0.457733410 C27 C 0.396930840 0.576043410 -0.185223750 C28 C 0.442959170 0.595972340 -0.606431430 C29 C 0.436927290 0.606982080 -0.383157220 C30 C 0.408372930 0.553583160 -0.627920830 C31 C 0.209768260 0.386157520 0.175889980 C32 C 0.131650360 0.310154730 0.368213200 C33 C 0.213343590 0.372484520 -0.043281540 C34 C 0.245895230 0.429224720 0.185311530 C35 C 0.137364280 0.298710100 0.144469210 C36 C 0.167971120 0.355038360 0.395757760 C37 C 0.102071010 0.255569450 0.123247800 C38 C 0.056042680 0.235640370 0.544455450 C39 C 0.062074560 0.224630640 0.321181250 C40 C 0.090628920 0.278029550 0.565944860 N3 N 0.321670630 0.501866670 -0.010770090 N4 N 0.177331160 0.329746280 -0.051205570 O3 O 0.334740350 0.465300930 -0.649643630 O4 O 0.164261470 0.366311830 0.587667800 H13 H 0.318338550 0.511189690 0.147256670 H14 H 0.257251840 0.393248830 -0.418555370 H15 H 0.392478520 0.584774070 -0.013164410 H16 H 0.474487510 0.620538890 -0.759980020 H17 H 0.463894440 0.640185350 -0.364682490 H18 H 0.411572690 0.543622150 -0.796659730 H19 H 0.180663280 0.320423360 -0.209232460 H20 H 0.241749960 0.438364270 0.356579730 H21 H 0.106523300 0.246838700 -0.048811410 H22 H 0.024514330 0.211073680 0.698004030 H23 H 0.035107370 0.191427280 0.302706640 H24 H 0.087429130 0.287990610 0.734683900 #END data_-168.619_quin_opt_15_15496__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 25.6238 _cell_length_b 14.892 _cell_length_c 10.6033 _cell_angle_alpha 106.0179 _cell_angle_beta 121.3178 _cell_angle_gamma 96.7953 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204894460 0.808365520 0.306271220 C2 C 0.277438270 0.840276870 0.221376860 C3 C 0.195387510 0.900643180 0.308926240 C4 C 0.174218790 0.749736000 0.346023640 C5 C 0.265983060 0.931409470 0.226435420 C6 C 0.247150850 0.773325620 0.261540780 C7 C 0.295580740 0.994005040 0.187457620 C8 C 0.347331930 0.875514710 0.139031260 C9 C 0.335622750 0.965968830 0.144462070 C10 C 0.318358330 0.813887240 0.177278860 C11 C 0.124640530 0.872998550 0.391161550 C12 C 0.052096740 0.841087240 0.476056020 C13 C 0.134147490 0.780720930 0.388506650 C14 C 0.155316150 0.931628070 0.351409100 C15 C 0.063551940 0.749954640 0.470997480 C16 C 0.082384090 0.908038450 0.435891970 C17 C 0.033954310 0.687359080 0.509975290 C18 C -0.017796860 0.805849450 0.558401770 C19 C -0.006087680 0.715395320 0.552970970 C20 C 0.011176740 0.867476920 0.520154170 N1 N 0.226022850 0.958462530 0.269368610 N2 N 0.103512110 0.722901570 0.428064250 O1 O 0.255967510 0.693389860 0.258562840 O2 O 0.073567510 0.987974290 0.438870170 H1 H 0.218455770 1.023718230 0.271823900 H2 H 0.182812790 0.679678370 0.342494900 H3 H 0.286722090 1.063999040 0.191413380 H4 H 0.378827830 0.854528280 0.105143980 H5 H 0.358160850 1.014781470 0.114620200 H6 H 0.326052730 0.743499670 0.174708590 H7 H 0.111079220 0.657645850 0.425608870 H8 H 0.146722150 1.001685700 0.354937840 H9 H 0.042812940 0.617365100 0.506019630 H10 H -0.049292740 0.826835900 0.592289170 H11 H -0.028625800 0.666582710 0.582812920 H12 H 0.003482300 0.937864480 0.522724410 C21 C 0.304011030 0.313921430 0.213395290 C22 C 0.229647100 0.344626170 0.294109440 C23 C 0.298569250 0.395968580 0.169637020 C24 C 0.342560430 0.260713980 0.194891080 C25 C 0.226249940 0.425546010 0.248192240 C26 C 0.269138220 0.283949360 0.278848160 C27 C 0.188104380 0.482304290 0.264058790 C28 C 0.157289110 0.378291120 0.370474980 C29 C 0.154242080 0.458586010 0.324446940 C30 C 0.194687060 0.322387500 0.355008130 C31 C 0.370538520 0.369242950 0.089956960 C32 C 0.444902430 0.338538180 0.009242690 C33 C 0.375980280 0.287195760 0.133715110 C34 C 0.331989160 0.422450420 0.108461190 C35 C 0.448299590 0.257618330 0.055159890 C36 C 0.405411370 0.399215040 0.024504110 C37 C 0.486445110 0.200860030 0.039293330 C38 C 0.517260350 0.304873160 -0.067122980 C39 C 0.520307390 0.224578270 -0.021094940 C40 C 0.479862410 0.360776780 -0.051656130 N3 N 0.260187640 0.448415620 0.188297250 N4 N 0.414361930 0.234748750 0.115054900 O3 O 0.273296170 0.212903100 0.317507160 O4 O 0.401253340 0.470261210 -0.014155150 H13 H 0.257138050 0.506586090 0.156632820 H14 H 0.345377320 0.198445080 0.229811310 H15 H 0.185553110 0.544451610 0.228713880 H16 H 0.130486690 0.360574440 0.417584520 H17 H 0.125012990 0.502858090 0.336189750 H18 H 0.198413850 0.259837670 0.388986150 H19 H 0.417411500 0.176578290 0.146719430 H20 H 0.329172270 0.484719320 0.073540960 H21 H 0.488996410 0.138712700 0.074638130 H22 H 0.544062760 0.322589810 -0.114232630 H23 H 0.549536500 0.180306190 -0.032837850 H24 H 0.476135660 0.423326640 -0.085634130 #END data_-168.619_quin_opt_9_1242__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 36.5519 _cell_length_b 7.9107 _cell_length_c 7.0682 _cell_angle_alpha 113.3514 _cell_angle_beta 99.4915 _cell_angle_gamma 120.0664 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387059290 0.694972060 0.166039290 C2 C 0.307226150 0.597428600 0.033171130 C3 C 0.389894770 0.709643640 -0.025382870 C4 C 0.424367400 0.735417650 0.319936620 C5 C 0.312245170 0.614640190 -0.154054400 C6 C 0.344798930 0.637095480 0.204749330 C7 C 0.275755780 0.575804030 -0.315595040 C8 C 0.229927330 0.503655550 -0.104576370 C9 C 0.235274960 0.521178520 -0.290108500 C10 C 0.265685510 0.541620210 0.054322580 C11 C 0.467432890 0.805028110 0.096656140 C12 C 0.547266030 0.902571430 0.229524210 C13 C 0.464597420 0.790356400 0.288078210 C14 C 0.430124820 0.764582630 -0.057241130 C15 C 0.542247020 0.885359840 0.416749740 C16 C 0.509693290 0.862904810 0.057946160 C17 C 0.578736380 0.924195890 0.578290330 C18 C 0.624564820 0.996344240 0.367271570 C19 C 0.619217190 0.978821260 0.552803700 C20 C 0.588806650 0.958379570 0.208372630 N1 N 0.352706980 0.669178010 -0.177487010 N2 N 0.501785240 0.830822130 0.440182410 O1 O 0.341719810 0.623614900 0.370057270 O2 O 0.512772380 0.876385010 -0.107362010 H1 H 0.355547370 0.680979670 -0.312130240 H2 H 0.420755550 0.722383080 0.464057300 H3 H 0.279675470 0.589103670 -0.459339480 H4 H 0.198006320 0.460690420 -0.086836180 H5 H 0.207387970 0.491673280 -0.415605410 H6 H 0.263043370 0.529863170 0.199944290 H7 H 0.498944820 0.819020500 0.574825670 H8 H 0.433736670 0.777617200 -0.201361810 H9 H 0.574816720 0.910896230 0.722034740 H10 H 0.656485840 1.039309230 0.349531300 H11 H 0.647104220 1.008326490 0.678300590 H12 H 0.591448820 0.970136730 0.062750970 C21 C 0.354360060 1.159707410 0.561219820 C22 C 0.274511360 1.061993160 0.428274150 C23 C 0.357204830 1.174506440 0.369867300 C24 C 0.391650430 1.199942950 0.714990920 C25 C 0.279558900 1.079546150 0.241238150 C26 C 0.312088670 1.101695970 0.599864610 C27 C 0.243069240 1.040720550 0.079711210 C28 C 0.197167620 0.967723230 0.290264940 C29 C 0.202548610 0.985641470 0.104952600 C30 C 0.232937660 1.005806780 0.449223200 C31 C 0.434710330 1.269525790 0.491682710 C32 C 0.514559060 1.367240210 0.624628470 C33 C 0.431865590 1.254726930 0.683035320 C34 C 0.397419980 1.229290200 0.337911570 C35 C 0.509511530 1.349687220 0.811664470 C36 C 0.476981740 1.327537190 0.453037890 C37 C 0.546001170 1.388512860 0.973191440 C38 C 0.591902820 1.461510360 0.762637800 C39 C 0.586521820 1.443592120 0.947950140 C40 C 0.556132770 1.423426800 0.603679540 N3 N 0.320049680 1.134416520 0.217982600 N4 N 0.469020770 1.294816810 0.834919980 O3 O 0.308997470 1.088060080 0.765087120 O4 O 0.480072980 1.341173460 0.287815590 H13 H 0.322824580 1.145505620 0.082936660 H14 H 0.388039680 1.186902400 0.859110180 H15 H 0.247011240 1.054286970 -0.063885100 H16 H 0.165220230 0.924456690 0.307843450 H17 H 0.174649970 0.956017050 -0.020605480 H18 H 0.230279870 0.993857170 0.594738250 H19 H 0.466245810 1.283727580 0.969965870 H20 H 0.401030730 1.242330750 0.193792320 H21 H 0.542059210 1.374946570 1.116787810 H22 H 0.623850230 1.504777060 0.745059380 H23 H 0.614420510 1.473216660 1.073508270 H24 H 0.558790580 1.435376370 0.458164460 #END data_-168.614_quin_opt_15_17985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.718 _cell_length_b 7.0743 _cell_length_c 16.638 _cell_angle_alpha 90.0 _cell_angle_beta 97.5854 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046078640 0.214358790 0.837811770 C2 C 0.125636610 0.195587810 0.766392270 C3 C 0.043868680 0.013934610 0.836998770 C4 C 0.008637000 0.317197830 0.872781890 C5 C 0.121225410 -0.003697360 0.767518810 C6 C 0.087848430 0.316224260 0.801864900 C7 C 0.157902570 -0.115625320 0.733150500 C8 C 0.202735290 0.168007220 0.697122420 C9 C 0.197986980 -0.030012700 0.698556480 C10 C 0.166776730 0.278332950 0.730797670 C11 C -0.033320270 0.024854680 0.906305410 C12 C -0.112878270 0.043625640 0.977724870 C13 C -0.031110340 0.225278840 0.907118380 C14 C 0.004121350 -0.077984390 0.871335340 C15 C -0.108467070 0.242910810 0.976598330 C16 C -0.075090080 -0.077010810 0.942252330 C17 C -0.145144210 0.354838810 1.010966600 C18 C -0.189976970 0.071206260 1.046994640 C19 C -0.185228650 0.269226170 1.045560580 C20 C -0.154018410 -0.039119480 1.013319390 N1 N 0.081166780 -0.087204190 0.802144860 N2 N -0.068408460 0.326417610 0.941972340 O1 O 0.090386750 0.490223610 0.802025730 O2 O -0.077628440 -0.251010170 0.942091380 H1 H 0.078863790 -0.229611680 0.802395960 H2 H 0.011754500 0.470291180 0.872104000 H3 H 0.154449610 -0.268725170 0.734072330 H4 H 0.234344990 0.233112930 0.669797030 H5 H 0.226038250 -0.117674620 0.672270090 H6 H 0.168949340 0.431494550 0.731006510 H7 H -0.066105420 0.468825150 0.941721220 H8 H 0.001003860 -0.231077740 0.872013230 H9 H -0.141691300 0.507938610 1.010044790 H10 H -0.221586700 0.006100530 1.074320000 H11 H -0.213279990 0.356888050 1.071846990 H12 H -0.156191040 -0.192281100 1.013110600 #END data_-168.613_quin_opt_62_19884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 13.0136 _cell_length_b 32.6627 _cell_length_c 7.0723 _cell_angle_alpha 100.3704 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378385660 -0.007026260 -0.253168410 C2 C 0.371206420 -0.084599280 -0.290319770 C3 C 0.372374470 -0.004553300 -0.051091480 C4 C 0.384723150 0.029346800 -0.329722470 C5 C 0.365365000 -0.079993940 -0.087846770 C6 C 0.378064050 -0.047932220 -0.384450960 C7 C 0.358857380 -0.115594130 -0.001650090 C8 C 0.364036150 -0.159738630 -0.316909040 C9 C 0.358249450 -0.154809810 -0.115467980 C10 C 0.370404820 -0.124844910 -0.402015300 C11 C 0.379237210 0.070754470 -0.007720410 C12 C 0.386416370 0.148327500 0.029430980 C13 C 0.385248330 0.068281530 -0.209797320 C14 C 0.372899750 0.034381440 0.068833710 C15 C 0.392257790 0.143722170 -0.173042020 C16 C 0.379558840 0.111660450 0.123562190 C17 C 0.398765370 0.179322330 -0.259238760 C18 C 0.393586540 0.223466850 0.056020220 C19 C 0.399373240 0.218538020 -0.145420840 C20 C 0.387217870 0.188573120 0.141126480 N1 N 0.366063310 -0.040799350 0.023852960 N2 N 0.391559520 0.104527600 -0.284741710 O1 O 0.383241200 -0.050680950 -0.560318390 O2 O 0.374381530 0.114409190 0.299429620 H1 H 0.362037370 -0.038277680 0.167995660 H2 H 0.389174520 0.026057680 -0.485088590 H3 H 0.354374060 -0.111993870 0.153943590 H4 H 0.363469800 -0.190662850 -0.404258750 H5 H 0.353238170 -0.182026190 -0.047477440 H6 H 0.374979910 -0.127200790 -0.556774680 H7 H 0.395585490 0.102005890 -0.428884480 H8 H 0.368448380 0.037670560 0.224199820 H9 H 0.403248670 0.175722110 -0.414832360 H10 H 0.394152820 0.254391080 0.143369950 H11 H 0.404384490 0.245754450 -0.213411300 H12 H 0.382642810 0.190929030 0.295885910 C21 C 0.626471750 0.432606360 1.205572710 C22 C 0.631154590 0.354946090 1.164845340 C23 C 0.631933190 0.428659320 1.002705600 C24 C 0.621599180 0.472025080 1.320174770 C25 C 0.636516840 0.353153550 0.963732590 C26 C 0.625826840 0.395225290 1.297607680 C27 C 0.641555360 0.314212360 0.840113290 C28 C 0.635877360 0.279422200 1.115846930 C29 C 0.641199010 0.277991390 0.916110080 C30 C 0.630950570 0.317610290 1.237642940 C31 C 0.627471080 0.503818910 1.034821480 C32 C 0.622788300 0.581479200 1.075548830 C33 C 0.622009710 0.507765970 1.237688570 C34 C 0.632343610 0.464400210 0.920219380 C35 C 0.617426060 0.583271740 1.276661580 C36 C 0.628115950 0.541200000 0.942786480 C37 C 0.612387580 0.622212890 1.400280900 C38 C 0.618065640 0.657003070 1.124547260 C39 C 0.612743990 0.658433880 1.324284110 C40 C 0.622992430 0.618814990 1.002751250 N3 N 0.636788740 0.389420960 0.889867460 N4 N 0.617154120 0.547004350 1.350526690 O3 O 0.621108050 0.398054130 1.473559380 O4 O 0.632834910 0.538371170 0.766834780 H13 H 0.640448080 0.387376620 0.745929810 H14 H 0.617523740 0.473649040 1.474744070 H15 H 0.645672520 0.312897070 0.685626840 H16 H 0.635675770 0.250782600 1.173332830 H17 H 0.645080610 0.248154050 0.819476150 H18 H 0.626780940 0.320163650 1.392540300 H19 H 0.613494750 0.549048650 1.494464370 H20 H 0.636419050 0.462776260 0.765650090 H21 H 0.608270450 0.623528230 1.554767320 H22 H 0.618267300 0.685642690 1.067061340 H23 H 0.608862420 0.688271260 1.420918010 H24 H 0.627162020 0.616261650 0.847853860 #END data_-168.564_quin_opt_33_4345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 7.0808 _cell_length_b 13.122 _cell_length_c 16.3561 _cell_angle_alpha 104.1578 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446766050 0.652507050 0.238498280 C2 C 0.431076150 0.649989450 0.085222420 C3 C 0.246417120 0.653488130 0.240511170 C4 C 0.548080960 0.653212820 0.311703160 C5 C 0.231779470 0.651084890 0.091465200 C6 C 0.550159620 0.650683900 0.159270940 C7 C 0.121354450 0.650398470 0.019647290 C8 C 0.406490550 0.647515820 -0.063391430 C9 C 0.208444850 0.648628760 -0.056490540 C10 C 0.515341680 0.648215500 0.007014880 C11 C 0.254356300 0.655842470 0.389187220 C12 C 0.270046180 0.658360150 0.542463120 C13 C 0.454705210 0.654861470 0.387174370 C14 C 0.153041360 0.655136670 0.315982380 C15 C 0.469342860 0.657264710 0.536220340 C16 C 0.150962700 0.657665590 0.468414600 C17 C 0.579767910 0.657951170 0.608038200 C18 C 0.294631790 0.660833890 0.691076970 C19 C 0.492677490 0.659720940 0.684176070 C20 C 0.185780660 0.660134200 0.620670660 N1 N 0.146794750 0.652817070 0.167587190 N2 N 0.554327550 0.655532490 0.460098400 O1 O 0.724117730 0.649802100 0.156334820 O2 O -0.022995420 0.658547560 0.471350770 H1 H 0.004416410 0.653355660 0.170496060 H2 H 0.701171450 0.652438120 0.307407360 H3 H -0.031756730 0.651243120 0.024566190 H4 H 0.472763270 0.646143600 -0.123463650 H5 H 0.121934680 0.648083970 -0.111430020 H6 H 0.668464870 0.647428620 0.004553920 H7 H 0.696705940 0.654993870 0.457189450 H8 H -0.000049130 0.655911370 0.320278180 H9 H 0.732879040 0.657106550 0.603119390 H10 H 0.228359050 0.662206170 0.751149230 H11 H 0.579187610 0.660265770 0.739115640 H12 H 0.032657440 0.660921040 0.623131660 C21 C 0.628092220 0.399110790 0.481281760 C22 C 0.610562060 0.397617870 0.328236340 C23 C 0.827475640 0.406799930 0.476430490 C24 C 0.543293720 0.396289240 0.557606450 C25 C 0.809819110 0.405276580 0.327611650 C26 C 0.508307280 0.394069770 0.405986160 C27 C 0.903958940 0.408512750 0.252373220 C28 C 0.602864810 0.396605920 0.179554430 C29 C 0.801023010 0.404213450 0.179622690 C30 C 0.509985910 0.393380890 0.253323220 C31 C 0.851696480 0.408648890 0.624680300 C32 C 0.869226680 0.410141740 0.777725730 C33 C 0.652313090 0.400959680 0.629531580 C34 C 0.936495020 0.411470470 0.548355660 C35 C 0.669969620 0.402483030 0.778350410 C36 C 0.971481450 0.413689940 0.699975950 C37 C 0.575829760 0.399246820 0.853588780 C38 C 0.876923930 0.411153580 0.926407590 C39 C 0.678765720 0.403546050 0.926339330 C40 C 0.969802820 0.414378610 0.852638810 N3 N 0.910657910 0.409522530 0.400428810 N4 N 0.569130860 0.398237120 0.705533320 O3 O 0.334929800 0.387387150 0.409019700 O4 O 1.144858970 0.420372390 0.696942380 H13 H 1.052651090 0.415191120 0.398521890 H14 H 0.390347430 0.390354520 0.558561300 H15 H 1.057066300 0.414397290 0.252015140 H16 H 0.524074270 0.393294580 0.122066500 H17 H 0.875058110 0.406796360 0.122008010 H18 H 0.357399210 0.387513140 0.256121170 H19 H 0.427137610 0.392568560 0.707440160 H20 H 1.089441300 0.417405200 0.547400810 H21 H 0.422722470 0.393362250 0.853946940 H22 H 0.955714490 0.414464860 0.983895530 H23 H 0.604730690 0.400963110 0.983954080 H24 H 1.122389560 0.420246400 0.849840910 #END data_-168.533_quin_opt_14_534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.715 _cell_length_b 7.08 _cell_length_c 16.9607 _cell_angle_alpha 90.0 _cell_angle_beta 116.567 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828236310 -0.422817810 0.956639170 C2 C 0.979976210 -0.438060840 1.109850450 C3 C 0.838222640 -0.223142760 0.960510570 C4 C 0.750188040 -0.508857920 0.880686360 C5 C 0.985713800 -0.238577360 1.109499350 C6 C 0.900006990 -0.541599500 1.032564690 C7 C 1.062965530 -0.143200710 1.184313730 C8 C 1.127699660 -0.443523740 1.258638430 C9 C 1.132708810 -0.245151110 1.257600880 C10 C 1.051915710 -0.537616780 1.185291750 C11 C 0.691533170 -0.201125960 0.812050000 C12 C 0.539793190 -0.185882900 0.658838700 C13 C 0.681546770 -0.400800980 0.808178590 C14 C 0.769581420 -0.115085820 0.888002740 C15 C 0.534055600 -0.385366380 0.659189810 C16 C 0.619762460 -0.082344240 0.736124410 C17 C 0.456803900 -0.480743060 0.584375500 C18 C 0.392069690 -0.180420000 0.510050790 C19 C 0.387060540 -0.378792640 0.511088340 C20 C 0.467853640 -0.086326960 0.583397470 N1 N 0.915874190 -0.138726600 1.036152640 N2 N 0.603895190 -0.485217100 0.732536450 O1 O 0.892510320 -0.715212440 1.030382660 O2 O 0.627259010 0.091268740 0.738306500 H1 H 0.921609540 0.003456180 1.037339250 H2 H 0.745259560 -0.661986840 0.880487150 H3 H 1.067252130 0.010078780 1.183922070 H4 H 1.182866070 -0.521533070 1.316539330 H5 H 1.191941600 -0.170165920 1.314877780 H6 H 1.045201870 -0.690412270 1.183241620 H7 H 0.598159940 -0.627399950 0.731349920 H8 H 0.774509900 0.038043100 0.888201950 H9 H 0.452517200 -0.634022480 0.584767080 H10 H 0.336903210 -0.102410640 0.452149890 H11 H 0.327827660 -0.453777750 0.453811370 H12 H 0.474567460 0.066468560 0.585447530 #END data_-168.528_quin_opt_33_281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 70.5378 _cell_length_b 6.58 _cell_length_c 7.0632 _cell_angle_alpha 90.0 _cell_angle_beta 26.9443 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701147950 1.750510790 0.428996230 C2 C 0.779191210 1.750635520 -0.292523880 C3 C 0.698830510 1.750557090 0.249000960 C4 C 0.664473930 1.750325650 0.862278260 C5 C 0.774728570 1.750771010 -0.452064360 C6 C 0.742207140 1.750558800 0.161383360 C7 C 0.810632280 1.750865710 -0.887516990 C8 C 0.854793020 1.750609510 -1.000886150 C9 C 0.850004090 1.750768010 -1.156221210 C10 C 0.819601660 1.750573890 -0.573454710 C11 C 0.623070820 1.750200930 0.942097400 C12 C 0.545027540 1.750076320 1.663617620 C13 C 0.625388240 1.750154750 1.122092780 C14 C 0.659744810 1.750385990 0.508815590 C15 C 0.549490180 1.749940840 1.823158100 C16 C 0.582011600 1.750152840 1.209710470 C17 C 0.513586490 1.749846210 2.258610510 C18 C 0.469425740 1.750102540 2.371979770 C19 C 0.474214670 1.749944040 2.527314850 C20 C 0.504617100 1.750138160 1.944548340 N1 N 0.735375820 1.750815240 -0.181420050 N2 N 0.588842900 1.749896540 1.552514000 O1 O 0.744824250 1.750500390 0.312198300 O2 O 0.579394490 1.750211590 1.058895540 H1 H 0.732957780 1.750490780 -0.302357360 H2 H 0.667652730 1.750334330 0.987082510 H3 H 0.807141300 1.750971620 -1.009519710 H4 H 0.885842570 1.750557320 -1.215208960 H5 H 0.877453910 1.750784060 -1.491233790 H6 H 0.821841140 1.750497600 -0.440122230 H7 H 0.591260980 1.750220930 1.673451000 H8 H 0.656566000 1.750377310 0.384011330 H9 H 0.517077430 1.749740360 2.380613560 H10 H 0.438376180 1.750154860 2.586302700 H11 H 0.446764810 1.749928050 2.862327740 H12 H 0.502377600 1.750214380 1.811216070 C21 C 0.048100440 -0.750215850 1.488139270 C22 C -0.029917890 -0.749927140 2.154521880 C23 C 0.050599890 -0.750234840 1.265305990 C24 C 0.084677280 -0.750243520 1.269979430 C25 C -0.025274510 -0.750046790 1.913998840 C26 C 0.006952760 -0.750068360 1.951616860 C27 C -0.061072830 -0.749930940 2.116213950 C28 C -0.105486980 -0.749498770 2.790567960 C29 C -0.100518490 -0.749643400 2.548457210 C30 C -0.070399490 -0.749669650 2.592988410 C31 C 0.126342070 -0.750278580 0.611050710 C32 C 0.204360410 -0.750567420 -0.055332050 C33 C 0.123842630 -0.750259720 0.833883840 C34 C 0.089765260 -0.750250830 0.829210280 C35 C 0.199717030 -0.750447770 0.185191000 C36 C 0.167489780 -0.750426000 0.147572870 C37 C 0.235515330 -0.750563700 -0.017023850 C38 C 0.279929490 -0.750996010 -0.691377990 C39 C 0.274961000 -0.750851370 -0.449267250 C40 C 0.244842000 -0.750825120 -0.493798450 N3 N 0.014150190 -0.750281180 1.484051580 N4 N 0.160292360 -0.750213310 0.615138000 O3 O 0.004177700 -0.750030500 2.150386010 O4 O 0.170264840 -0.750464200 -0.051196310 H13 H 0.016697550 -0.749941360 1.318955490 H14 H 0.081359570 -0.750265680 1.452559080 H15 H -0.057443000 -0.750025010 1.930883680 H16 H -0.136592570 -0.749296390 3.129009490 H17 H -0.127885820 -0.749498060 2.700950050 H18 H -0.072778000 -0.749611780 2.767390110 H19 H 0.157744960 -0.750553070 0.780234490 H20 H 0.093082960 -0.750228680 0.646630640 H21 H 0.231885540 -0.750469680 0.168306010 H22 H 0.311035100 -0.751198510 -1.029819680 H23 H 0.302328380 -0.750996770 -0.601760500 H24 H 0.247220540 -0.750882920 -0.668200410 #END data_-168.523_quin_opt_33_2485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 7.0685 _cell_length_b 12.8214 _cell_length_c 16.2797 _cell_angle_alpha 87.6225 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267003250 0.656122140 0.647391010 C2 C 0.291233850 0.658829140 0.800590040 C3 C 0.067437520 0.649832330 0.655650540 C4 C 0.348633080 0.657807770 0.569405700 C5 C 0.091621240 0.652436530 0.804600920 C6 C 0.390305290 0.660993380 0.720869160 C7 C 0.000573880 0.650484640 0.881663100 C8 C 0.305405030 0.661237740 0.949592020 C9 C 0.106865990 0.654858240 0.952887290 C10 C 0.395259570 0.663140550 0.874020670 C11 C 0.036684840 0.647100600 0.507394180 C12 C 0.012454210 0.644393540 0.354195120 C13 C 0.236250550 0.653390350 0.499134620 C14 C -0.044945040 0.645415010 0.585379430 C15 C 0.212066820 0.650786140 0.350184240 C16 C -0.086617250 0.642229400 0.433915970 C17 C 0.303114230 0.652738000 0.273122110 C18 C -0.001716940 0.641984830 0.205193170 C19 C 0.196822100 0.648364330 0.201897900 C20 C -0.091571480 0.640082020 0.280764520 N1 N -0.012578550 0.648156000 0.733278460 N2 N 0.316266570 0.655066710 0.421506650 O1 O 0.563890740 0.666489230 0.714876930 O2 O -0.260202700 0.636733380 0.439908200 H1 H -0.154809680 0.643837310 0.737636620 H2 H 0.501844500 0.662650040 0.565841190 H3 H -0.152811780 0.645569930 0.884622590 H4 H 0.386845400 0.664599930 1.005915270 H5 H 0.035188640 0.653330620 1.011936220 H6 H 0.548020880 0.667988250 0.868620430 H7 H 0.458497770 0.659385440 0.417148560 H8 H -0.198156460 0.640572740 0.588943940 H9 H 0.456499820 0.657652670 0.270162540 H10 H -0.083157340 0.638622570 0.148869900 H11 H 0.268499390 0.649891910 0.142848890 H12 H -0.244332830 0.635234350 0.286164710 C21 C 0.533287960 0.406054140 0.001166500 C22 C 0.509144960 0.408681530 0.154371600 C23 C 0.732880950 0.399979440 0.009393830 C24 C 0.451592050 0.407571900 -0.076802400 C25 C 0.708792170 0.402600700 0.158346370 C26 C 0.410016480 0.410775670 0.074665230 C27 C 0.799896420 0.400733430 0.235394390 C28 C 0.495044230 0.410869950 0.303384140 C29 C 0.693619860 0.404825750 0.306642460 C30 C 0.405139920 0.412747990 0.227824380 C31 C 0.763524560 0.397089760 -0.138859780 C32 C 0.787667580 0.394462440 -0.292064900 C33 C 0.563931590 0.403164530 -0.147087140 C34 C 0.845220500 0.395571970 -0.060890930 C35 C 0.588020370 0.400543280 -0.296039670 C36 C 0.886796070 0.392368200 -0.212358560 C37 C 0.496916090 0.402410580 -0.373087650 C38 C 0.801768320 0.392274130 -0.441077420 C39 C 0.603192690 0.398318330 -0.444335750 C40 C 0.891672620 0.390396090 -0.365517660 N3 N 0.812970520 0.398544860 0.087002550 N4 N 0.483842070 0.404599070 -0.224695910 O3 O 0.236405990 0.416064380 0.068701830 O4 O 1.060406590 0.387079670 -0.206395160 H13 H 0.955182410 0.394014700 0.091352490 H14 H 0.298365780 0.412291020 -0.080343880 H15 H 0.953308800 0.396060290 0.238326050 H16 H 0.413619040 0.414037750 0.359724830 H17 H 0.765334980 0.403306720 0.365682600 H18 H 0.252353870 0.417388020 0.222450530 H19 H 0.341630100 0.409129200 -0.229045760 H20 H 0.998446780 0.390852850 -0.057349450 H21 H 0.343503780 0.407083750 -0.376019390 H22 H 0.883193530 0.389106400 -0.497418140 H23 H 0.531477630 0.399837390 -0.503375960 H24 H 1.044458710 0.385756020 -0.360143860 #END data_-168.505_quin_opt_18_7709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 20.3301 _cell_length_b 7.0868 _cell_length_c 10.649 _cell_angle_alpha 90.0 _cell_angle_beta 76.5129 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787738470 0.845385810 0.825089880 C2 C 0.864790210 0.827961060 0.976761630 C3 C 0.787062690 0.645229870 0.821976480 C4 C 0.750748950 0.947449810 0.753216920 C5 C 0.862015990 0.628904580 0.969429080 C6 C 0.827382350 0.947788000 0.904107560 C7 C 0.898295210 0.517754140 1.039914340 C8 C 0.939467490 0.801701540 1.123827260 C9 C 0.936367900 0.603902450 1.115840600 C10 C 0.903918260 0.911263240 1.054707870 C11 C 0.712261500 0.654858350 0.674910150 C12 C 0.635209780 0.672283080 0.523238300 C13 C 0.712937300 0.855014270 0.678023450 C14 C 0.749250970 0.552794320 0.746783090 C15 C 0.637983990 0.871339560 0.530570850 C16 C 0.672617570 0.552456130 0.595892460 C17 C 0.601704830 0.982490020 0.460085620 C18 C 0.560532560 0.698542610 0.376172600 C19 C 0.563632150 0.896341700 0.384159260 C20 C 0.596081790 0.588980910 0.445291980 N1 N 0.823931190 0.544860060 0.893551410 N2 N 0.676068750 0.955384050 0.606448510 O1 O 0.828560330 1.121565020 0.907995100 O2 O 0.671439680 0.378679100 0.592004740 H1 H 0.822596800 0.402636240 0.890017150 H2 H 0.752664230 1.100361330 0.758309640 H3 H 0.896102770 0.364828900 1.034158670 H4 H 0.969518260 0.867232990 1.183709210 H5 H 0.964106530 0.516839170 1.169771910 H6 H 0.904885360 1.064228470 1.058017410 H7 H 0.677403160 1.097607920 0.609982880 H8 H 0.747335690 0.399882800 0.741690370 H9 H 0.603897240 1.135415220 0.465841170 H10 H 0.530481810 0.633011140 0.316290550 H11 H 0.535893500 0.983404930 0.330227840 H12 H 0.595114650 0.436015650 0.441982430 C21 C 0.286997430 -12.352390080 0.144082170 C22 C 0.364311040 -12.349867420 -0.076300590 C23 C 0.287996820 -12.152188340 0.142345450 C24 C 0.249097620 -12.447266010 0.251491260 C25 C 0.363199550 -12.150354030 -0.071929890 C26 C 0.325843410 -12.462411790 0.032743600 C27 C 0.400464160 -12.046263150 -0.177569560 C28 C 0.439320700 -12.338062770 -0.290214870 C29 C 0.437872810 -12.139742070 -0.284867680 C30 C 0.402800440 -12.440703610 -0.186630810 C31 C 0.213002620 -12.147365840 0.355917550 C32 C 0.135689030 -12.149888470 0.576300390 C33 C 0.212003250 -12.347567550 0.357654350 C34 C 0.250902390 -12.052489870 0.248508510 C35 C 0.136800520 -12.349401860 0.571929680 C36 C 0.174156600 -12.037344090 0.467256170 C37 C 0.099535960 -12.453492780 0.677569290 C38 C 0.060679440 -12.161693140 0.790214680 C39 C 0.062127330 -12.360013840 0.784867490 C40 C 0.097199700 -12.059052300 0.686630620 N3 N 0.325761200 -12.058978530 0.035387650 N4 N 0.174238830 -12.440777330 0.464612200 O3 O 0.325567900 -12.636343910 0.032543350 O4 O 0.174432190 -11.863411970 0.467456520 H13 H 0.325616100 -11.916576220 0.036232180 H14 H 0.249735210 -12.600480700 0.248864870 H15 H 0.399549020 -11.892974960 -0.174035180 H16 H 0.468867970 -12.409380010 -0.374925750 H17 H 0.466382310 -12.058080360 -0.365734200 H18 H 0.402488030 -12.593793190 -0.186632810 H19 H 0.174383950 -12.583179700 0.463767540 H20 H 0.250264800 -11.899275180 0.251134910 H21 H 0.100451070 -12.606780910 0.674035050 H22 H 0.031132190 -12.090375880 0.874925630 H23 H 0.033617800 -12.441675490 0.865734140 H24 H 0.097512060 -11.905962680 0.686632680 #END data_-168.489_quin_opt_14_515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 35.4872 _cell_length_b 7.0687 _cell_length_c 21.1382 _cell_angle_alpha 90.0 _cell_angle_beta 163.8573 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236382130 0.765310440 0.115921990 C2 C 0.085825200 0.789479720 -0.031993390 C3 C 0.221981030 0.565733600 0.095358080 C4 C 0.315905070 0.846986150 0.196997050 C5 C 0.075670270 0.589847830 -0.048317380 C6 C 0.167670600 0.888586320 0.051988180 C7 C -0.003286060 0.498764370 -0.129179520 C8 C -0.060983390 0.803606830 -0.176603930 C9 C -0.070384760 0.605046280 -0.192137260 C10 C 0.016494940 0.893490660 -0.097209510 C11 C 0.367321210 0.535065270 0.237791660 C12 C 0.517878240 0.510895960 0.385707200 C13 C 0.381722410 0.734642080 0.258355730 C14 C 0.287798280 0.453389530 0.156716570 C15 C 0.528033170 0.710527850 0.402031190 C16 C 0.436032760 0.411789350 0.301725440 C17 C 0.606989490 0.801611350 0.482893360 C18 C 0.664686920 0.496768850 0.530317930 C19 C 0.674088280 0.695329400 0.545851260 C20 C 0.587208590 0.406885030 0.450923510 N1 N 0.142902230 0.485664000 0.014811040 N2 N 0.460801220 0.814711640 0.338902750 O1 O 0.179008950 1.062183000 0.068691900 O2 O 0.424694590 0.238192650 0.285022070 H1 H 0.133951440 0.343463600 0.001267290 H2 H 0.324241890 1.000200500 0.210120690 H3 H -0.010967200 0.345363730 -0.141601590 H4 H -0.114112460 0.885036420 -0.226527900 H5 H -0.130976330 0.533347270 -0.254278250 H6 H 0.026584700 1.046264550 -0.082412250 H7 H 0.469751900 0.956912110 0.352446360 H8 H 0.279461460 0.300175180 0.143592920 H9 H 0.614670730 0.955011910 0.495315570 H10 H 0.717816090 0.415339230 0.580242060 H11 H 0.734679960 0.767028340 0.607992390 H12 H 0.577118840 0.254111100 0.436126230 #END data_-168.489_quin_opt_5_13161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 16.4322 _cell_length_b 16.2828 _cell_length_c 7.06 _cell_angle_alpha 98.1471 _cell_angle_beta 124.515 _cell_angle_gamma 98.9536 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233397270 0.522540470 0.598303280 C2 C 0.233716890 0.677513460 0.627188140 C3 C 0.230402220 0.518356900 0.392224490 C4 C 0.234696080 0.449532610 0.680804260 C5 C 0.230675200 0.669057500 0.420885810 C6 C 0.235220150 0.603839240 0.727590710 C7 C 0.229281950 0.740566180 0.328694770 C8 C 0.233962690 0.827676100 0.645680110 C9 C 0.230925190 0.818566840 0.440451910 C10 C 0.235308360 0.757577920 0.736632890 C11 C 0.230103790 0.367962510 0.356897070 C12 C 0.229784100 0.212989480 0.328012090 C13 C 0.233098780 0.372146030 0.562975740 C14 C 0.228805020 0.440970320 0.274396090 C15 C 0.232825790 0.221445430 0.534314420 C16 C 0.228280950 0.286663700 0.227609650 C17 C 0.234219010 0.149936800 0.626505460 C18 C 0.229538200 0.062826840 0.309520000 C19 C 0.232575700 0.071936090 0.514748200 C20 C 0.228192530 0.132925020 0.218567220 N1 N 0.229090290 0.591096750 0.311328170 N2 N 0.234410740 0.299406140 0.643872070 O1 O 0.237834680 0.608675050 0.906885340 O2 O 0.225666240 0.281827840 0.048314760 H1 H 0.227137180 0.586636090 0.164680440 H2 H 0.236973370 0.455519590 0.839054480 H3 H 0.226943730 0.733945460 0.170164120 H4 H 0.235210460 0.889191330 0.731335960 H5 H 0.229857850 0.873249340 0.367875920 H6 H 0.237621870 0.761710140 0.894433650 H7 H 0.236363880 0.303866890 0.790519910 H8 H 0.226527730 0.434983350 0.116145870 H9 H 0.236557200 0.156557430 0.785035990 H10 H 0.228290360 0.001311560 0.223864030 H11 H 0.233643010 0.017253500 0.587324070 H12 H 0.225879050 0.128792740 0.060766460 C21 C 0.477856590 0.971587690 0.383252950 C22 C 0.478733060 1.126666230 0.411897900 C23 C 0.485701330 0.981261630 0.596449730 C24 C 0.473710490 0.892021240 0.269593060 C25 C 0.486576380 1.132044440 0.623705610 C26 C 0.473946910 1.045238280 0.279324780 C27 C 0.491030590 1.210728030 0.746898860 C28 C 0.479874420 1.277542930 0.449554970 C29 C 0.487679690 1.282191350 0.659994890 C30 C 0.475513460 1.200383480 0.328185500 C31 C 0.485016260 0.831210780 0.576261320 C32 C 0.484139860 0.676132230 0.547616480 C33 C 0.477171580 0.821536830 0.363064640 C34 C 0.489162330 0.910777170 0.689921190 C35 C 0.476296540 0.670754010 0.335808770 C36 C 0.488925900 0.757560130 0.680189470 C37 C 0.471842360 0.592070480 0.212615540 C38 C 0.482998600 0.525255570 0.509959530 C39 C 0.475193330 0.520607160 0.299519610 C40 C 0.487359560 0.602415030 0.631329000 N3 N 0.489817970 1.060462650 0.708333680 N4 N 0.473054910 0.742335740 0.251180680 O3 O 0.467127840 1.038029750 0.094291180 O4 O 0.495745150 0.764768700 0.865223310 H13 H 0.495209810 1.065773400 0.859493430 H14 H 0.467742110 0.887411920 0.106927540 H15 H 0.497057040 1.214736770 0.909613430 H16 H 0.477338530 1.334074790 0.383603750 H17 H 0.491138060 1.342489580 0.756367420 H18 H 0.469498340 1.193908720 0.165287440 H19 H 0.467663050 0.737025060 0.100020840 H20 H 0.495130710 0.915386480 0.852586720 H21 H 0.465815940 0.588061680 0.049901050 H22 H 0.485534560 0.468723710 0.575910860 H23 H 0.471735000 0.460308860 0.203147170 H24 H 0.493374650 0.608889720 0.794227040 #END data_-168.486_quin_opt_15_18153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2577 _cell_length_b 7.0605 _cell_length_c 20.1485 _cell_angle_alpha 90.0 _cell_angle_beta 103.1259 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242724670 1.487609790 0.127459600 C2 C 0.164792160 1.509160370 0.203371450 C3 C 0.243156420 1.287976980 0.135680580 C4 C 0.280202220 1.570565560 0.086859240 C5 C 0.167394390 1.309556660 0.209498280 C6 C 0.202772800 1.609583580 0.161576250 C7 C 0.130577010 1.217201220 0.249808150 C8 C 0.089173440 1.520725570 0.277358220 C9 C 0.092118400 1.322207950 0.283112210 C10 C 0.125280060 1.611863810 0.237831300 C11 C 0.318682760 1.259815880 0.062306840 C12 C 0.396615320 1.238265280 -0.013604990 C13 C 0.318251070 1.459448660 0.054085880 C14 C 0.281205230 1.176860050 0.102907160 C15 C 0.394013090 1.437868990 -0.019731820 C16 C 0.358634650 1.137842030 0.028190150 C17 C 0.430830470 1.530224480 -0.060041640 C18 C 0.472234080 1.226700110 -0.087591690 C19 C 0.469289120 1.425217720 -0.093345680 C20 C 0.436127470 1.135561870 -0.048064770 N1 N 0.205840890 1.206642060 0.176088530 N2 N 0.355566610 1.540783540 0.013677890 O1 O 0.201790340 1.783206200 0.155015110 O2 O 0.359617190 0.964219430 0.034751370 H1 H 0.206829880 1.064382580 0.181093400 H2 H 0.278479130 1.723780920 0.081943430 H3 H 0.132638980 1.063824560 0.254455470 H4 H 0.058827380 1.601150990 0.303754740 H5 H 0.063936690 1.249527870 0.314024280 H6 H 0.124473230 1.764659540 0.231987590 H7 H 0.354577560 1.683043090 0.008673040 H8 H 0.282928320 1.023644700 0.107822970 H9 H 0.428768560 1.683601070 -0.064688990 H10 H 0.502580190 1.146274670 -0.113988190 H11 H 0.497470890 1.497897740 -0.124257780 H12 H 0.436934310 0.982766090 -0.042221110 #END data_-168.454_quin_opt_14_4262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8747 _cell_length_b 16.2644 _cell_length_c 15.4915 _cell_angle_alpha 90.0 _cell_angle_beta 153.1614 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394111150 0.423036680 0.023460340 C2 C 0.367449670 0.576476770 -0.001254050 C3 C 0.604101310 0.431079850 0.225125010 C4 C 0.308716460 0.345037900 -0.058928620 C5 C 0.577579400 0.580263570 0.200474510 C6 C 0.263780970 0.496757780 -0.101254080 C7 C 0.672836130 0.657328910 0.292371920 C8 C 0.351314410 0.725705310 -0.015812800 C9 C 0.560334530 0.728776270 0.184834530 C10 C 0.257338030 0.650130420 -0.106500640 C11 C 0.637441790 0.282586340 0.256397070 C12 C 0.664103380 0.129146220 0.281111490 C13 C 0.427451730 0.274543140 0.054732430 C14 C 0.722836490 0.360585060 0.338786060 C15 C 0.453973640 0.125359420 0.079382930 C16 C 0.767771980 0.208865190 0.381111530 C17 C 0.358716910 0.048294130 -0.012514520 C18 C 0.680238730 -0.020082300 0.295670230 C19 C 0.471218620 -0.023153250 0.095022900 C20 C 0.774215120 0.055492600 0.386358070 N1 N 0.687846290 0.508721190 0.305891770 N2 N 0.343706760 0.196901750 -0.026034290 O1 O 0.081107180 0.490955770 -0.276669100 O2 O 0.950445970 0.214667200 0.556526580 H1 H 0.837295270 0.512929760 0.449581890 H2 H 0.147507220 0.341642570 -0.213750960 H3 H 0.834305450 0.660116000 0.447383910 H4 H 0.265116410 0.782201590 -0.098207560 H5 H 0.635302140 0.787826520 0.257177210 H6 H 0.096564090 0.644897870 -0.260874570 H7 H 0.194257660 0.192693260 -0.169724480 H8 H 0.884045720 0.363980390 0.493608400 H9 H 0.197247700 0.045506960 -0.167526430 H10 H 0.766436840 -0.076578600 0.378065030 H11 H 0.396251120 -0.082203580 0.022680300 H12 H 0.934989060 0.060725090 0.540732050 #END data_-168.431_quin_opt_60_4344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2+x,1/2+y,1/2-z 4 +x,-y,1/2+z _cell_length_a 52.6328 _cell_length_b 11.7044 _cell_length_c 7.2114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106906850 -0.043318320 0.448337910 C2 C 0.061123140 -0.035502650 0.356062680 C3 C 0.107240300 0.077907380 0.449317590 C4 C 0.128898070 -0.103810040 0.492614020 C5 C 0.062721310 0.085133160 0.359502610 C6 C 0.083390480 -0.106733940 0.400760920 C7 C 0.041131610 0.151150900 0.316136570 C8 C 0.016718770 -0.022255110 0.266723080 C9 C 0.018515210 0.097631210 0.270538230 C10 C 0.037885180 -0.087335880 0.309183680 C11 C 0.151639240 0.074729220 0.539037290 C12 C 0.197422970 0.066913560 0.631312410 C13 C 0.151305810 -0.046496470 0.538057510 C14 C 0.129648040 0.135220950 0.494761270 C15 C 0.195824800 -0.053722250 0.627872480 C16 C 0.175155630 0.138144860 0.586614370 C17 C 0.217414490 -0.119740010 0.671238430 C18 C 0.241827340 0.053666020 0.720651820 C19 C 0.240030900 -0.066220300 0.716836670 C20 C 0.220660930 0.118746790 0.678191220 N1 N 0.085335550 0.137378580 0.405143500 N2 N 0.173210580 -0.105967650 0.582231690 O1 O 0.082746060 -0.212004360 0.399212930 O2 O 0.175800060 0.243415290 0.588162060 H1 H 0.086012280 0.223542390 0.407063440 H2 H 0.127820110 -0.196470910 0.490166290 H3 H 0.042396100 0.243831630 0.318851440 H4 H -0.001128560 -0.063004950 0.230720700 H5 H 0.001996480 0.149365650 0.237414900 H6 H 0.037354700 -0.179996850 0.307918660 H7 H 0.172533810 -0.192131490 0.580311750 H8 H 0.130726000 0.227881820 0.497209000 H9 H 0.216150020 -0.212420700 0.668523550 H10 H 0.259674680 0.094415870 0.756654100 H11 H 0.256549650 -0.117954710 0.749959990 H12 H 0.221191420 0.211407770 0.679456330 C21 C 0.360896660 0.542248370 -0.294342900 C22 C 0.406707550 0.533836560 -0.385757580 C23 C 0.360489050 0.421027590 -0.293257750 C24 C 0.338926960 0.603026190 -0.250532410 C25 C 0.405034730 0.413222110 -0.382236300 C26 C 0.384468120 0.605357460 -0.341540000 C27 C 0.426599230 0.346923550 -0.425139120 C28 C 0.451134770 0.520010920 -0.474257350 C29 C 0.449264000 0.400148530 -0.470365230 C30 C 0.429993300 0.585366980 -0.432251220 C31 C 0.316060990 0.424783960 -0.204368520 C32 C 0.270250090 0.433195750 -0.112953930 C33 C 0.316468590 0.546004720 -0.205453770 C34 C 0.338030680 0.364006120 -0.248178910 C35 C 0.271922910 0.553810210 -0.116475220 C36 C 0.292489520 0.361674850 -0.157171320 C37 C 0.250358430 0.620108790 -0.073572490 C38 C 0.225822870 0.447021400 -0.024454360 C39 C 0.227693640 0.566883790 -0.028346480 C40 C 0.246964340 0.381665340 -0.066460490 N3 N 0.382372880 0.361271380 -0.336968770 N4 N 0.294584750 0.605760910 -0.161742650 O3 O 0.385177180 0.710618990 -0.343172970 O4 O 0.291780440 0.256413310 -0.155538650 H13 H 0.381643000 0.275116920 -0.334982060 H14 H 0.340062190 0.695672560 -0.253045410 H15 H 0.425277360 0.254259710 -0.422362430 H16 H 0.469019370 0.560528190 -0.509964630 H17 H 0.465762690 0.348199250 -0.503133010 H18 H 0.430580640 0.678020610 -0.433591720 H19 H 0.295314650 0.691915400 -0.163729350 H20 H 0.336895450 0.271359750 -0.245665910 H21 H 0.251680270 0.712772590 -0.076349190 H22 H 0.207938250 0.406504110 0.011252820 H23 H 0.211194930 0.618833040 0.004421290 H24 H 0.246376980 0.289011690 -0.065119900 #END data_-168.414_quin_opt_15_6353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4608 _cell_length_b 7.0819 _cell_length_c 51.3471 _cell_angle_alpha 90.0 _cell_angle_beta 29.5505 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449886050 0.848959270 -0.044255630 C2 C 0.581790430 0.829664260 -0.124990220 C3 C 0.448829620 0.648694320 -0.043082380 C4 C 0.386639080 0.951980680 -0.005759650 C5 C 0.577031540 0.630549280 -0.121580160 C6 C 0.517684250 0.950468830 -0.086048650 C7 C 0.639175550 0.518453700 -0.159349390 C8 C 0.709811340 0.801587560 -0.203278650 C9 C 0.704466620 0.603738400 -0.199520260 C10 C 0.648849520 0.912075290 -0.166246450 C11 C 0.321062100 0.660135960 0.035210090 C12 C 0.189157600 0.679430950 0.115944710 C13 C 0.322118420 0.860400890 0.034036870 C14 C 0.384309080 0.557114520 -0.003285870 C15 C 0.193916490 0.878545930 0.112534650 C16 C 0.253263910 0.558626380 0.077003130 C17 C 0.131772480 0.990641540 0.150303870 C18 C 0.061136560 0.707507660 0.194233160 C19 C 0.066481280 0.905356820 0.190474770 C20 C 0.122098380 0.597019930 0.157200960 N1 N 0.511781410 0.547370440 -0.081424060 N2 N 0.259166630 0.961724740 0.072378570 O1 O 0.519636240 1.124326400 -0.087695270 O2 O 0.251311670 0.384768790 0.078649800 H1 H 0.509990280 0.405092910 -0.079846650 H2 H 0.389791360 1.104941350 -0.008104740 H3 H 0.635412580 0.365484970 -0.156664700 H4 H 0.761317980 0.866435610 -0.234969400 H5 H 0.752049550 0.515951660 -0.228417550 H6 H 0.650477570 1.065113320 -0.167633230 H7 H 0.260957880 1.104002330 0.070801110 H8 H 0.381156800 0.404153850 -0.000940780 H9 H 0.135535330 1.143610220 0.147619230 H10 H 0.009629800 0.642659590 0.225923950 H11 H 0.018898240 0.993143510 0.219372110 H12 H 0.120470340 0.443981870 0.158587760 #END data_-168.395_quin_opt_18_1232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 28.7924 _cell_length_b 14.0026 _cell_length_c 4.1043 _cell_angle_alpha 60.5325 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077955110 0.270823090 0.882651410 C2 C -0.000284990 0.244198220 1.180287980 C3 C 0.075773310 0.161241220 0.951020090 C4 C 0.116818900 0.334985520 0.706499270 C5 C -0.000293060 0.135673090 1.240389070 C6 C 0.039298080 0.318178140 0.996332080 C7 C -0.038601520 0.066697400 1.417015190 C8 C -0.076302820 0.213273570 1.471977190 C9 C -0.075954820 0.105507060 1.530417310 C10 C -0.038734910 0.281209730 1.298712440 C11 C 0.151537050 0.183121270 0.664506640 C12 C 0.229777170 0.209746120 0.366870250 C13 C 0.153718870 0.292703120 0.596138140 C14 C 0.112673270 0.118958850 0.840658580 C15 C 0.229785240 0.318271240 0.306769160 C16 C 0.190194090 0.135766230 0.550825770 C17 C 0.268093680 0.387246940 0.130143250 C18 C 0.305795010 0.240670740 0.075181420 C19 C 0.305447010 0.348437240 0.016741300 C20 C 0.268227100 0.172734570 0.248446170 N1 N 0.037083220 0.098025730 1.126161570 N2 N 0.192408980 0.355918610 0.420996450 O1 O 0.040586850 0.413189270 0.939198100 O2 O 0.188905360 0.040755040 0.607960300 H1 H 0.036267090 0.020391990 1.171281340 H2 H 0.117084990 0.418386980 0.659587210 H3 H -0.038545120 -0.016663770 1.462957840 H4 H -0.105812170 0.242551550 1.562374770 H5 H -0.105295590 0.051636020 1.666163510 H6 H -0.037538890 0.364860580 1.248140860 H7 H 0.193225070 0.433552370 0.375876710 H8 H 0.112407180 0.035557390 0.887570640 H9 H 0.268037330 0.470608070 0.084200570 H10 H 0.335304380 0.211392720 -0.015215990 H11 H 0.334787830 0.402308260 -0.119004940 H12 H 0.267031100 0.089083720 0.299017540 C21 C 0.306010360 0.841698550 0.050442520 C22 C 0.384617350 0.864724310 -0.238659850 C23 C 0.304097000 0.734769520 0.093990700 C24 C 0.268884500 0.880559990 0.170112520 C25 C 0.380533060 0.757509120 -0.187427240 C26 C 0.347131180 0.912884390 -0.121112370 C27 C 0.416911280 0.713500600 -0.302478570 C28 C 0.460799290 0.882034300 -0.516836000 C29 C 0.456381580 0.775354680 -0.464640670 C30 C 0.425136020 0.925507370 -0.404270070 C31 C 0.227828170 0.708513160 0.376296980 C32 C 0.149221150 0.685487410 0.665399190 C33 C 0.229741490 0.815442200 0.332748630 C34 C 0.264954000 0.669651680 0.256627200 C35 C 0.153305430 0.792702600 0.614166580 C36 C 0.186707320 0.637327280 0.547852090 C37 C 0.116927240 0.836711160 0.729217680 C38 C 0.073039200 0.668177470 0.943574940 C39 C 0.077456910 0.774857090 0.891379610 C40 C 0.108702460 0.624704400 0.831009010 N3 N 0.341082640 0.696766350 -0.025615020 N4 N 0.192755830 0.853445330 0.452354580 O3 O 0.349403390 1.005967340 -0.161154510 O4 O 0.184435080 0.544244390 0.587893670 H13 H 0.338980810 0.620397510 0.008807980 H14 H 0.271760080 0.962839940 0.131501820 H15 H 0.413710360 0.631107000 -0.262888120 H16 H 0.491929220 0.929544210 -0.644341790 H17 H 0.484204020 0.740593680 -0.552144340 H18 H 0.427073860 1.007411170 -0.439235200 H19 H 0.194857710 0.929814200 0.417931520 H20 H 0.262078420 0.587371730 0.295237900 H21 H 0.120128110 0.919104730 0.689627280 H22 H 0.041909240 0.620667570 1.071080560 H23 H 0.049634420 0.809618060 0.978883340 H24 H 0.106764600 0.542800560 0.865974370 #END data_-168.377_quin_opt_18_9210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 12.9003 _cell_length_b 7.0691 _cell_length_c 16.3232 _cell_angle_alpha 90.0 _cell_angle_beta 94.4438 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.870496450 0.297115280 0.889812210 C2 C 0.864572150 0.314373880 0.736449190 C3 C 0.875163580 0.497610730 0.892196270 C4 C 0.871126690 0.194976020 0.962893670 C5 C 0.869435640 0.513770530 0.743057170 C6 C 0.864887840 0.194439340 0.810333300 C7 C 0.869024320 0.625016130 0.671387690 C8 C 0.858966860 0.340492730 0.587779760 C9 C 0.863840790 0.538629960 0.595042180 C10 C 0.859385530 0.230834950 0.658034980 C11 C 0.880956550 0.488163030 1.040988800 C12 C 0.886880930 0.470904440 1.194351850 C13 C 0.876289490 0.287667590 1.038604760 C14 C 0.880326280 0.590302310 0.967907390 C15 C 0.882017440 0.271507790 1.187743860 C16 C 0.886565140 0.590839000 1.120467760 C17 C 0.882428790 0.160262160 1.259413300 C18 C 0.892486320 0.444785580 1.343021250 C19 C 0.887612390 0.246648340 1.335758830 C20 C 0.892067650 0.554443360 1.272766030 N1 N 0.874543470 0.598050990 0.819387070 N2 N 0.876909570 0.187227360 1.111414020 O1 O 0.860777060 0.020366620 0.807075480 O2 O 0.890676090 0.764911710 1.123725590 H1 H 0.877740150 0.740529050 0.822588620 H2 H 0.867468640 0.041800310 0.958308890 H3 H 0.872766740 0.778202800 0.676587090 H4 H 0.854945280 0.274776960 0.527546290 H5 H 0.863543900 0.625771240 0.540224440 H6 H 0.855759600 0.077610370 0.655292880 H7 H 0.873712850 0.044749250 1.108212380 H8 H 0.883984330 0.743478030 0.972492170 H9 H 0.878686400 0.007075540 1.254213970 H10 H 0.896507970 0.510501360 1.403254750 H11 H 0.887909310 0.159507110 1.390576650 H12 H 0.895693550 0.707667970 1.275508180 C21 C 0.374282830 0.684961740 0.252809890 C22 C 0.376905290 0.664509080 0.405954150 C23 C 0.380127650 0.484634010 0.250114000 C24 C 0.370227110 0.788566710 0.179975470 C25 C 0.382707120 0.465368750 0.399045540 C26 C 0.372374860 0.785916850 0.332351150 C27 C 0.386963430 0.352691320 0.470451310 C28 C 0.379646310 0.635297850 0.554390030 C29 C 0.385414400 0.437430130 0.546830850 C30 C 0.375485560 0.746359470 0.484396860 C31 C 0.377675900 0.497182340 0.101511550 C32 C 0.375053510 0.517634990 -0.051632740 C33 C 0.371831150 0.697510060 0.104207410 C34 C 0.381731580 0.393577350 0.174345910 C35 C 0.369251670 0.716775320 -0.044724130 C36 C 0.379583830 0.396227200 0.021970240 C37 C 0.364995400 0.829452780 -0.116129840 C38 C 0.372312600 0.546846240 -0.200068590 C39 C 0.366544500 0.744713960 -0.192509410 C40 C 0.376473340 0.435784620 -0.130075420 N3 N 0.384167510 0.382733510 0.322682500 N4 N 0.367791250 0.799410530 0.031638860 O3 O 0.367306900 0.959818920 0.335877350 O4 O 0.384651960 0.222325140 0.018444040 H13 H 0.388117770 0.240402340 0.319245140 H14 H 0.365821340 0.941557000 0.184796920 H15 H 0.391419990 0.199704150 0.465021190 H16 H 0.378508150 0.699715620 0.614647630 H17 H 0.388700970 0.349194280 0.601441090 H18 H 0.371010150 0.899436200 0.487374230 H19 H 0.363840960 0.941741750 0.035076300 H20 H 0.386137350 0.240587060 0.169524460 H21 H 0.360538880 0.982439910 -0.110699800 H22 H 0.373450830 0.482428460 -0.260326210 H23 H 0.363257960 0.832949760 -0.247119730 H24 H 0.380948720 0.282707860 -0.133052850 #END data_-168.376_quin_opt_62_13752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 32.4179 _cell_length_b 13.0354 _cell_length_c 7.0672 _cell_angle_alpha 97.6609 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163563100 0.112114290 1.171567890 C2 C 0.240566370 0.108555960 1.148591960 C3 C 0.167351480 0.117568960 1.372694300 C4 C 0.124536210 0.111336560 1.088603350 C5 C 0.242219080 0.114044740 1.349723650 C6 C 0.200697600 0.107263120 1.048037290 C7 C 0.280766470 0.115150900 1.442169200 C8 C 0.315445080 0.105434810 1.135714400 C9 C 0.316739930 0.110894770 1.335757290 C10 C 0.277643680 0.104305000 1.044483160 C11 C 0.092822590 0.121337840 1.402292590 C12 C 0.015819320 0.124896110 1.425268530 C13 C 0.089034210 0.115883100 1.201166190 C14 C 0.131849460 0.122115610 1.485257170 C15 C 0.014166600 0.119407330 1.224136840 C16 C 0.055688070 0.126189050 1.525823240 C17 C -0.024380760 0.118301130 1.131691240 C18 C -0.059059390 0.128017150 1.438146060 C19 C -0.060354230 0.122557190 1.238103170 C20 C -0.021257980 0.129146960 1.529377300 N1 N 0.206200760 0.118270730 1.454028020 N2 N 0.050184900 0.115181370 1.119832520 O1 O 0.198001500 0.102505870 0.873105940 O2 O 0.058384170 0.130946130 1.700754570 H1 H 0.208137780 0.122367470 1.597365440 H2 H 0.123022010 0.107075510 0.934218780 H3 H 0.281974860 0.119369900 1.596720960 H4 H 0.343887420 0.102130160 1.054198140 H5 H 0.346274200 0.111824950 1.408521540 H6 H 0.275207620 0.100133390 0.890536800 H7 H 0.048247920 0.111084660 0.976495040 H8 H 0.133363670 0.126376660 1.639641740 H9 H -0.025589190 0.114082090 0.977139540 H10 H -0.087501730 0.131321740 1.519662340 H11 H -0.089888540 0.121626980 1.165338980 H12 H -0.018821950 0.133318610 1.683323710 C21 C 0.837380640 0.638303420 0.091427190 C22 C 0.760368460 0.641828450 0.113749830 C23 C 0.833657030 0.630206590 -0.110074890 C24 C 0.876382150 0.640438110 0.174897170 C25 C 0.758780020 0.633612300 -0.087750630 C26 C 0.800205530 0.644596230 0.214832390 C27 C 0.720261620 0.631120590 -0.180701290 C28 C 0.685485000 0.644945440 0.125995830 C29 C 0.684253940 0.636749620 -0.074413920 C30 C 0.723257460 0.647383120 0.217715790 C31 C 0.908198300 0.626614880 -0.139022010 C32 C 0.985210490 0.623089790 -0.161344680 C33 C 0.911921920 0.634711650 0.062480040 C34 C 0.869196810 0.624480230 -0.222492030 C35 C 0.986798930 0.631305930 0.040155770 C36 C 0.945373430 0.620322110 -0.262427240 C37 C 1.025317310 0.633797610 0.133106480 C38 C 1.060093940 0.619972690 -0.173590680 C39 C 1.061325000 0.628168510 0.026819070 C40 C 1.022321470 0.617535010 -0.265310630 N3 N 0.794832190 0.628095000 -0.191919460 N4 N 0.950746790 0.636823260 0.144324560 O3 O 0.802845400 0.651668400 0.390087630 O4 O 0.942733560 0.613249760 -0.437682510 H13 H 0.792943410 0.622480960 -0.335470540 H14 H 0.877846370 0.646678630 0.329552020 H15 H 0.719102600 0.624804170 -0.335536120 H16 H 0.657016320 0.649276430 0.207405930 H17 H 0.654742830 0.634790490 -0.147560930 H18 H 0.725644180 0.653617440 0.371951040 H19 H 0.952635520 0.642437340 0.287875730 H20 H 0.867732590 0.618239710 -0.377146880 H21 H 1.026476360 0.640114000 0.287941230 H22 H 1.088562630 0.615641630 -0.255000810 H23 H 1.090836140 0.630127610 0.099966010 H24 H 1.019934780 0.611300720 -0.419545920 #END data_-168.361_quin_opt_14_10204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.6865 _cell_length_b 32.349 _cell_length_c 7.4983 _cell_angle_alpha 90.0 _cell_angle_beta 151.6825 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281925080 0.343089160 0.508453920 C2 C 0.249989720 0.266027000 0.471661620 C3 C 0.491924370 0.338422030 0.737564560 C4 C 0.199086340 0.382556060 0.418919000 C5 C 0.460266200 0.263499480 0.701219340 C6 C 0.148901400 0.306413170 0.362340160 C7 C 0.553019920 0.224472430 0.801498490 C8 C 0.228751240 0.191050690 0.446451840 C9 C 0.437939010 0.188886390 0.674853620 C10 C 0.137223820 0.229324720 0.347548790 C11 C 0.530398980 0.412977110 0.781199950 C12 C 0.562334440 0.490039280 0.817992490 C13 C 0.320399780 0.417644250 0.552089560 C14 C 0.613237730 0.373510230 0.870734820 C15 C 0.352057950 0.492566800 0.588434770 C16 C 0.663422680 0.449653120 0.927313660 C17 C 0.259304230 0.531593830 0.488155670 C18 C 0.583573000 0.565015580 0.843202570 C19 C 0.374385230 0.567179880 0.614800780 C20 C 0.675100420 0.526741550 0.942105610 N1 N 0.573117120 0.299139840 0.825379520 N2 N 0.239207050 0.456926470 0.464274540 O1 O -0.033819490 0.309872430 0.162956620 O2 O 0.846143750 0.446193860 1.126697730 H1 H 0.722654560 0.296579720 0.988196140 H2 H 0.037771670 0.384741740 0.242929550 H3 H 0.714606040 0.222591950 0.977904620 H4 H 0.140515320 0.162903230 0.349348680 H5 H 0.510996230 0.158976490 0.753803070 H6 H -0.023585170 0.232432620 0.172052650 H7 H 0.089669500 0.459486550 0.301457730 H8 H 0.774552410 0.371324550 1.046724280 H9 H 0.097718210 0.533474350 0.311749730 H10 H 0.671809010 0.593163050 0.940305960 H11 H 0.301328120 0.597089820 0.535851520 H12 H 0.835909420 0.523633670 1.117601700 C21 C 0.718074930 0.843089160 -0.008453910 C22 C 0.750010290 0.766027000 0.028338390 C23 C 0.508075630 0.838422030 -0.237564560 C24 C 0.800913660 0.882556060 0.081081000 C25 C 0.539733810 0.763499480 -0.201219330 C26 C 0.851098610 0.806413170 0.137659860 C27 C 0.446980100 0.724472430 -0.301498480 C28 C 0.771248780 0.691050690 0.053548190 C29 C 0.562061010 0.688886390 -0.174853600 C30 C 0.862776190 0.729324720 0.152451230 C31 C 0.469601010 0.912977110 -0.281199960 C32 C 0.437665540 0.990039280 -0.317992510 C33 C 0.679600210 0.917644250 -0.052089560 C34 C 0.386762270 0.873510230 -0.370734820 C35 C 0.647942030 0.992566800 -0.088434780 C36 C 0.336577310 0.949653120 -0.427313680 C37 C 0.740695750 1.031593830 0.011844310 C38 C 0.416426970 1.065015580 -0.343202590 C39 C 0.625614750 1.067179880 -0.114800800 C40 C 0.324899560 1.026741550 -0.442105640 N3 N 0.426882890 0.799139840 -0.325379520 N4 N 0.760792940 0.956926470 0.035725460 O3 O 1.033819500 0.809872430 0.337043400 O4 O 0.153856240 0.946193860 -0.626697750 H13 H 0.277345450 0.796579720 -0.488196140 H14 H 0.962228330 0.884741750 0.257070460 H15 H 0.285393980 0.722591950 -0.477904610 H16 H 0.859484710 0.662903230 0.150651360 H17 H 0.489003800 0.658976490 -0.253803050 H18 H 1.023585190 0.732432630 0.327947380 H19 H 0.910330490 0.959486550 0.198542270 H20 H 0.225447590 0.871324550 -0.546724290 H21 H 0.902281770 1.033474350 0.188250260 H22 H 0.328190960 1.093163050 -0.440306000 H23 H 0.698671850 1.097089820 -0.035851540 H24 H 0.164090550 1.023633670 -0.617601730 #END data_-168.322_quin_opt_33_6522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 7.0631 _cell_length_b 12.9636 _cell_length_c 16.3596 _cell_angle_alpha 90.0 _cell_angle_beta 89.478 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796319690 0.125325740 0.828970490 C2 C 0.818842640 0.123254090 0.676287830 C3 C 0.996795470 0.119659170 0.831717830 C4 C 0.691643720 0.129031160 0.901554380 C5 C 1.018073570 0.117615140 0.683237820 C6 C 0.696337290 0.127415340 0.749636160 C7 C 1.131811140 0.113712290 0.612078250 C8 C 0.850069010 0.121055160 0.528297650 C9 C 1.048017470 0.115446590 0.535896600 C10 C 0.737967720 0.124869080 0.598051030 C11 C 0.982244770 0.121582340 0.979867370 C12 C 0.959721820 0.123653920 1.132550060 C13 C 0.781769000 0.127248840 0.977120060 C14 C 1.086920760 0.117876950 0.907283530 C15 C 0.760490900 0.129292870 1.125600070 C16 C 1.082227190 0.119492780 1.059201750 C17 C 0.646753300 0.133195680 1.196759590 C18 C 0.928495430 0.125852740 1.280540220 C19 C 0.730546970 0.131461310 1.272941260 C20 C 1.040596730 0.122038820 1.210786830 N1 N 1.099761900 0.115967370 0.759400780 N2 N 0.678802590 0.130940680 1.049437160 O1 O 0.522322570 0.132332600 0.746068240 O2 O 1.256241910 0.114575340 1.062769670 H1 H 1.242177600 0.112137070 0.762859420 H2 H 0.538577410 0.133310550 0.896703120 H3 H 1.284866270 0.109380450 0.617539850 H4 H 0.786399160 0.122341860 0.468197640 H5 H 1.137065950 0.112432060 0.481473550 H6 H 0.584790110 0.129211310 0.595035820 H7 H 0.536386860 0.134771010 1.045978440 H8 H 1.239987080 0.113597560 0.912134790 H9 H 0.493698210 0.137527490 1.191298070 H10 H 0.992165300 0.124565980 1.340640250 H11 H 0.641498540 0.134475820 1.327364390 H12 H 1.193774370 0.117696630 1.213802100 C21 C 0.685372660 0.873421600 -0.003937870 C22 C 0.664863950 0.872605970 -0.156511640 C23 C 0.484786540 0.878396540 -0.000169630 C24 C 0.789126400 0.871436610 0.068116400 C25 C 0.465466870 0.877635070 -0.148547490 C26 C 0.786442790 0.870245180 -0.083784360 C27 C 0.352629910 0.879810110 -0.219130700 C28 C 0.635587400 0.871971580 -0.304347580 C29 C 0.437464520 0.876986970 -0.295741100 C30 C 0.746805740 0.869853580 -0.235162610 C31 C 0.497381620 0.879247910 0.147912850 C32 C 0.517890320 0.880063610 0.300486650 C33 C 0.697967730 0.874273030 0.144144640 C34 C 0.393627850 0.881232870 0.075858630 C35 C 0.717287390 0.875034510 0.292522500 C36 C 0.396311460 0.882424290 0.227759390 C37 C 0.830124380 0.872859500 0.363105650 C38 C 0.547166890 0.880698100 0.448322570 C39 C 0.745289770 0.875682710 0.439716080 C40 C 0.435948540 0.882816100 0.379137600 N3 N 0.382738960 0.880379140 -0.071966170 N4 N 0.800015280 0.872290400 0.215941240 O3 O 0.960569080 0.865906530 -0.088238350 O4 O 0.222185170 0.886763110 0.232213390 H13 H 0.240227190 0.883745810 -0.067780170 H14 H 0.942313170 0.867634710 0.062485320 H15 H 0.199445510 0.883675690 -0.212889990 H16 H 0.700077400 0.869816880 -0.364773580 H17 H 0.349104430 0.878672440 -0.349712520 H18 H 0.900080060 0.866022990 -0.238957660 H19 H 0.942527090 0.868923700 0.211755150 H20 H 0.240441080 0.885034760 0.081489710 H21 H 0.983308740 0.868993950 0.356865020 H22 H 0.482676870 0.882852870 0.508748590 H23 H 0.833649810 0.873997270 0.493687580 H24 H 0.282674200 0.886646650 0.382932690 #END data_-168.307_quin_opt_15_13028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7329 _cell_length_b 7.0663 _cell_length_c 13.7174 _cell_angle_alpha 90.0 _cell_angle_beta 74.1868 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394111720 0.250278530 0.375954610 C2 C 0.316097550 0.217754310 0.371983510 C3 C 0.397604250 0.050045920 0.372591190 C4 C 0.430228380 0.359687590 0.379397930 C5 C 0.321725060 0.019034310 0.368786210 C6 C 0.352413390 0.345028290 0.375806000 C7 C 0.286438380 -0.099332890 0.365175890 C8 C 0.240588200 0.176848810 0.367899600 C9 C 0.246533450 -0.020548470 0.364751330 C10 C 0.275167580 0.293483530 0.371477550 C11 C 0.473393190 0.074321990 0.376201700 C12 C 0.551407370 0.106846180 0.380172870 C13 C 0.469900660 0.274554570 0.379565190 C14 C 0.437276560 -0.035087090 0.372758350 C15 C 0.545779860 0.305566180 0.383370170 C16 C 0.515091550 -0.020427790 0.376350280 C17 C 0.581066500 0.423933410 0.386980520 C18 C 0.626916680 0.147751690 0.384256880 C19 C 0.620971440 0.345148970 0.387405150 C20 C 0.592337310 0.031116970 0.380678930 N1 N 0.361601880 -0.057642470 0.369219990 N2 N 0.505903060 0.382242950 0.382936360 O1 O 0.348776680 0.518755880 0.378688170 O2 O 0.518728240 -0.194155410 0.373468280 H1 H 0.364877870 -0.199758460 0.366688920 H2 H 0.426147910 0.512384420 0.381922100 H3 H 0.290824210 -0.251987640 0.362723460 H4 H 0.209130820 0.236565700 0.367535100 H5 H 0.219571150 -0.113132560 0.361926610 H6 H 0.272032220 0.446418570 0.374005220 H7 H 0.502627030 0.524358980 0.385467390 H8 H 0.441357030 -0.187783920 0.370234170 H9 H 0.576680710 0.576588110 0.389432980 H10 H 0.658374070 0.088034770 0.384621440 H11 H 0.647933780 0.437733010 0.390229900 H12 H 0.595472700 -0.121818100 0.378151220 #END data_-168.274_quin_opt_14_5750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0682 _cell_length_b 7.0725 _cell_length_c 32.6995 _cell_angle_alpha 90.0 _cell_angle_beta 29.624 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753432410 0.273358490 0.625771050 C2 C 0.756206820 0.252148900 0.701169780 C3 C 0.746534430 0.072953520 0.626587470 C4 C 0.755212070 0.377373900 0.588947090 C5 C 0.749348060 0.052945150 0.699871290 C6 C 0.758691740 0.373970010 0.663736620 C7 C 0.747133430 -0.060132670 0.736124520 C8 C 0.758424010 0.222211490 0.774405620 C9 C 0.751618150 0.024282230 0.772765380 C10 C 0.760674020 0.333661350 0.738841900 C11 C 0.743352610 0.086251630 0.553590050 C12 C 0.740578340 0.107461190 0.478191260 C13 C 0.750250730 0.286656580 0.552773560 C14 C 0.741572880 -0.017763810 0.590414000 C15 C 0.747437100 0.306664940 0.479489750 C16 C 0.738093210 -0.014359920 0.515624480 C17 C 0.749651800 0.419742790 0.443236520 C18 C 0.738361360 0.137398600 0.404955360 C19 C 0.745167220 0.335327870 0.406595600 C20 C 0.736111340 0.025948740 0.440519080 N1 N 0.744881710 -0.029361150 0.663235570 N2 N 0.751903380 0.388971220 0.516125470 O1 O 0.764687240 0.547934850 0.663617130 O2 O 0.732098050 -0.188324780 0.515743850 H1 H 0.739584440 -0.171711820 0.663199650 H2 H 0.760585250 0.530406410 0.589664360 H3 H 0.741863450 -0.213168110 0.735066040 H4 H 0.761903700 0.286370710 0.803329500 H5 H 0.749796300 -0.064256300 0.800534360 H6 H 0.765923510 0.486795890 0.738683720 H7 H 0.757200580 0.531321930 0.516161450 H8 H 0.736199700 -0.170796320 0.589696740 H9 H 0.754921840 0.572778180 0.444294940 H10 H 0.734881800 0.073239360 0.376031420 H11 H 0.746989130 0.423866350 0.378826560 H12 H 0.730861790 -0.127185820 0.440677260 #END data_-168.274_quin_opt_14_6740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 33.4235 _cell_length_b 7.0725 _cell_length_c 16.3249 _cell_angle_alpha 90.0 _cell_angle_beta 22.7758 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649467640 15.586251750 0.254654450 C2 C 0.803039440 15.607461340 -0.127887900 C3 C 0.644202510 15.786656690 0.264368330 C4 C 0.577599420 15.482236340 0.435214870 C5 C 0.793583700 15.806665060 -0.107677900 C6 C 0.730658060 15.485640240 0.054308020 C7 C 0.863875490 15.919742860 -0.284514730 C8 C 0.951728220 15.637398750 -0.498501350 C9 C 0.941641890 15.835327980 -0.476688420 C10 C 0.882850840 15.525948900 -0.325182860 C11 C 0.495025910 15.773358580 0.635719000 C12 C 0.341454130 15.752149010 1.018261390 C13 C 0.500291060 15.572953660 0.626005160 C14 C 0.566894060 15.877374010 0.455158730 C15 C 0.350909870 15.552945290 0.998051390 C16 C 0.413835420 15.873970120 0.836065580 C17 C 0.280618160 15.439867460 1.174888060 C18 C 0.192765440 15.722211600 1.388874720 C19 C 0.202851770 15.524282370 1.367061790 C20 C 0.261642820 15.833661450 1.215556230 N1 N 0.715845930 15.888971350 0.084433380 N2 N 0.428647560 15.470639030 0.805940260 O1 O 0.736414580 15.311675430 0.042914450 O2 O 0.408079000 16.047934950 0.847459070 H1 H 0.710476850 16.031322000 0.095207470 H2 H 0.584407120 15.329203860 0.420882190 H3 H 0.856488550 16.072778290 -0.268682350 H4 H 1.013055640 15.573239540 -0.650080100 H5 H 0.995357970 15.923866500 -0.611889580 H6 H 0.887783950 15.372814380 -0.334890920 H7 H 0.434016700 15.328288330 0.795165980 H8 H 0.560086360 16.030406490 0.469491410 H9 H 0.288005030 15.286832080 1.159055880 H10 H 0.131438030 15.786370830 1.540453510 H11 H 0.149135620 15.435743900 1.502263140 H12 H 0.256709640 15.986796000 1.225264440 #END data_-168.265_quin_opt_14_50 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2238 _cell_length_b 7.0865 _cell_length_c 19.1098 _cell_angle_alpha 90.0 _cell_angle_beta 77.5901 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089210140 0.913513720 1.065095230 C2 C 0.249022650 0.934895950 0.951809820 C3 C 0.085113570 1.113607080 1.067182520 C4 C 0.013763500 0.809562790 1.118908070 C5 C 0.240570930 1.133782270 0.957032380 C6 C 0.172932350 0.813163190 1.006206550 C7 C 0.314430970 1.246781740 0.904261620 C8 C 0.403802220 0.964989520 0.841980700 C9 C 0.394688700 1.162601920 0.847688900 C10 C 0.331430130 0.853616140 0.893719140 C11 C -0.070100540 1.100135410 1.177062370 C12 C -0.229913020 1.078753210 1.290347830 C13 C -0.066003940 0.900042070 1.174975130 C14 C 0.005346010 1.204086360 1.123249550 C15 C -0.221461300 0.879866880 1.285125270 C16 C -0.153822840 1.200485970 1.235951080 C17 C -0.295321250 0.766867380 1.337896000 C18 C -0.384692480 1.048659630 1.400176970 C19 C -0.375578950 0.851047220 1.394468760 C20 C -0.312320390 1.160033010 1.348438530 N1 N 0.160322760 1.215857910 1.013580910 N2 N -0.141213210 0.797791270 1.228576770 O1 O 0.177719480 0.639470860 1.003513280 O2 O -0.158609820 1.374178310 1.238644420 H1 H 0.155680560 1.357992950 1.016115840 H2 H 0.019794010 0.656771030 1.115278960 H3 H 0.307810700 1.399573120 0.908364930 H4 H 0.467113530 0.901011480 0.797355350 H5 H 0.451140060 1.251078610 0.807319630 H6 H 0.335501930 0.700721840 0.891436870 H7 H -0.136570960 0.655656180 1.226041760 H8 H -0.000684490 1.356878130 1.126878660 H9 H -0.288701040 0.614076050 1.333792760 H10 H -0.448003750 1.112637690 1.444802360 H11 H -0.432030370 0.762570580 1.434838110 H12 H -0.316392270 1.312927330 1.350720820 #END data_-168.237_quin_opt_14_7250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0596 _cell_length_b 16.2407 _cell_length_c 25.0412 _cell_angle_alpha 90.0 _cell_angle_beta 30.9899 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626216800 0.005999790 0.377748130 C2 C 0.669629480 0.159657070 0.370213020 C3 C 0.847944380 0.002773400 0.370753790 C4 C 0.501334040 -0.066830410 0.384718180 C5 C 0.889612890 0.152201620 0.363400890 C6 C 0.525079970 0.086097000 0.377791740 C7 C 1.024219550 0.223578110 0.356218790 C8 C 0.721885180 0.308572000 0.362652220 C9 C 0.940406310 0.300465890 0.355902060 C10 C 0.589349780 0.238606740 0.369684790 C11 C 0.813545350 -0.146335980 0.377926970 C12 C 0.770132890 -0.299993290 0.385462010 C13 C 0.591818000 -0.143109620 0.384921240 C14 C 0.938428030 -0.073505840 0.370956950 C15 C 0.550149480 -0.292537840 0.392274140 C16 C 0.914682100 -0.226433250 0.377883400 C17 C 0.415542900 -0.363914280 0.399456200 C18 C 0.717877490 -0.448908200 0.393022710 C19 C 0.499356360 -0.440802100 0.399772870 C20 C 0.850412890 -0.378942940 0.385990140 N1 N 0.971014750 0.075338060 0.363818580 N2 N 0.468747530 -0.215674340 0.391856490 O1 O 0.332732110 0.090088900 0.383820460 O2 O 1.107030470 -0.230425150 0.371854510 H1 H 1.127796250 0.071532950 0.359098300 H2 H 0.332439240 -0.061595350 0.389915590 H3 H 1.193205530 0.217727350 0.350989930 H4 H 0.658499530 0.369223220 0.362303500 H5 H 1.045549840 0.355050750 0.350365050 H6 H 0.419980940 0.241994600 0.375009810 H7 H 0.311965910 -0.211869140 0.396576800 H8 H 1.107322830 -0.078740900 0.365759550 H9 H 0.246557060 -0.358063610 0.404685040 H10 H 0.781263360 -0.509559450 0.393371360 H11 H 0.394212970 -0.495387030 0.405309850 H12 H 1.019781650 -0.382330850 0.380665160 #END data_-168.233_quin_opt_2_9444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 31.7332 _cell_length_b 15.5418 _cell_length_c 6.6401 _cell_angle_alpha 26.9227 _cell_angle_beta 49.1285 _cell_angle_gamma 32.872 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324924040 0.251692870 0.768215640 C2 C 0.168167690 0.681157600 0.371738640 C3 C 0.330287510 0.438871110 0.374312540 C4 C 0.398256170 -0.043658470 1.144423100 C5 C 0.177837000 0.855921090 -0.010118500 C6 C 0.242059150 0.366481960 0.785160250 C7 C 0.106085560 1.156249470 -0.401024100 C8 C 0.016349580 1.106519080 -0.031126030 C9 C 0.026669900 1.278308970 -0.408958260 C10 C 0.086674770 0.811540230 0.353204320 C11 C 0.482484850 0.029210900 0.744730550 C12 C 0.639241230 -0.400253870 1.141207420 C13 C 0.477121410 -0.157967370 1.138633520 C14 C 0.409152770 0.324562130 0.368523240 C15 C 0.629571920 -0.575017350 1.523064560 C16 C 0.565349800 -0.085578300 0.727786080 C17 C 0.701323300 -0.875345620 1.913970010 C18 C 0.791059310 -0.825615270 1.544071810 C19 C 0.780738990 -0.997405160 1.921904050 C20 C 0.720734120 -0.530636420 1.159741460 N1 N 0.257207390 0.731861480 0.002041240 N2 N 0.550201580 -0.450957870 1.510904970 O1 O 0.236186840 0.207165740 1.124371220 O2 O 0.571222100 0.073737940 0.388574710 H1 H 0.262571420 0.860758830 -0.273873000 H2 H 0.391328390 -0.179214910 1.438782790 H3 H 0.113639700 1.290181440 -0.694098680 H4 H -0.046271200 1.205178510 -0.042277190 H5 H -0.028179100 1.509993540 -0.711969520 H6 H 0.081634960 0.670962730 0.652116530 H7 H 0.544837470 -0.579855060 1.786819190 H8 H 0.416080550 0.460118570 0.074163550 H9 H 0.693769240 -1.009277750 2.207044620 H10 H 0.853680120 -0.924274750 1.555222850 H11 H 0.835588070 -1.229089890 2.224915330 H12 H 0.725773990 -0.390059040 0.860829400 #END data_-168.224_quin_opt_33_3898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 7.0756 _cell_length_b 13.9402 _cell_length_c 16.3665 _cell_angle_alpha 67.4143 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.051902710 0.137014300 0.323791890 C2 C 1.033555600 0.136081430 0.171456360 C3 C 1.251630660 0.142521510 0.315457390 C4 C 0.967340130 0.134941960 0.401375040 C5 C 1.233177000 0.141550010 0.167364430 C6 C 0.931509730 0.133471830 0.250797370 C7 C 1.327105380 0.143931060 0.090676340 C8 C 1.025084580 0.135510020 0.023260410 C9 C 1.223608220 0.140937980 0.019885270 C10 C 0.932410930 0.133130090 0.098476060 C11 C 1.276660390 0.143746950 0.462829050 C12 C 1.295007530 0.144679750 0.615164630 C13 C 1.076932470 0.138239670 0.471163600 C14 C 1.361223010 0.145819320 0.385245940 C15 C 1.095386140 0.139211170 0.619256560 C16 C 1.397053410 0.147289450 0.535823600 C17 C 1.001457720 0.136830080 0.695944610 C18 C 1.303478550 0.145251060 0.763360590 C19 C 1.104954900 0.139823100 0.766735730 C20 C 1.396152200 0.147630980 0.688144930 N1 N 1.334574410 0.144512330 0.238244500 N2 N 0.993988770 0.136248880 0.548376520 O1 O 0.757826910 0.128689270 0.256857810 O2 O 1.570736260 0.152071850 0.529763230 H1 H 1.476827070 0.148621270 0.233757310 H2 H 0.814114650 0.130687860 0.405020380 H3 H 1.480493290 0.148132440 0.087654250 H4 H 0.945854860 0.133202950 -0.032717290 H5 H 1.297486000 0.142844330 -0.038888900 H6 H 0.779556590 0.128934100 0.103930940 H7 H 0.851736030 0.132139970 0.552863630 H8 H 1.514448490 0.150073420 0.381600590 H9 H 0.848069870 0.132628670 0.698966790 H10 H 1.382708310 0.147558060 0.819338330 H11 H 1.031077200 0.137916710 0.825509980 H12 H 1.549006570 0.151827010 0.682690090 C21 C -0.217511040 0.888525410 0.762059890 C22 C -0.198993040 0.887518400 0.609752750 C23 C -0.417192090 0.894445890 0.753545950 C24 C -0.133063070 0.886190330 0.839747870 C25 C -0.398563400 0.893495710 0.605450000 C26 C -0.097056060 0.884725810 0.689176180 C27 C -0.492385320 0.896065770 0.528679300 C28 C -0.190368500 0.886742030 0.461626080 C29 C -0.388839830 0.892700960 0.458033050 C30 C -0.097793800 0.884234160 0.536904000 C31 C -0.442408800 0.895516350 0.900963100 C32 C -0.460926820 0.896523430 1.053270240 C33 C -0.242727770 0.889595940 0.909477050 C34 C -0.526856810 0.897851390 0.823275180 C35 C -0.261356460 0.890546120 1.057572990 C36 C -0.562863830 0.899315920 0.973846870 C37 C -0.167534500 0.887976100 1.134343630 C38 C -0.469551330 0.897299900 1.201396850 C39 C -0.271080010 0.891340980 1.204989880 C40 C -0.562126040 0.899807780 1.126118930 N3 N -0.500014790 0.896771350 0.676204930 N4 N -0.159905120 0.887270450 0.986818120 O3 O 0.076585480 0.879564050 0.695399170 O4 O -0.736505360 0.904477850 0.967623820 H13 H -0.642270320 0.900811340 0.671709420 H14 H 0.020133640 0.881661300 0.843517020 H15 H -0.645733970 0.900660050 0.525494570 H16 H -0.111097690 0.884171510 0.405752310 H17 H -0.462641190 0.894698010 0.399212970 H18 H 0.055021660 0.879679180 0.542510260 H19 H -0.017649520 0.883230420 0.991313570 H20 H -0.680053530 0.902380420 0.819506030 H21 H -0.014185910 0.883381850 1.137528430 H22 H -0.548822170 0.899870500 1.257270630 H23 H -0.197278710 0.889343960 1.263810030 H24 H -0.714941540 0.904362720 1.120512740 #END data_-168.223_quin_opt_5_8921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 35.764 _cell_length_b 16.2836 _cell_length_c 7.0574 _cell_angle_alpha 98.5352 _cell_angle_beta 157.0741 _cell_angle_gamma 90.2024 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181754560 1.045339330 0.079111700 C2 C 0.181414090 0.890134740 0.044431750 C3 C 0.175799680 1.046397920 0.252336020 C4 C 0.184757250 1.119950200 0.015109130 C5 C 0.175440020 0.895455600 0.217848490 C6 C 0.184886660 0.965657070 -0.034894760 C7 C 0.172211850 0.822227520 0.290363200 C8 C 0.180881030 0.739643440 0.019252780 C9 C 0.174931520 0.745630340 0.191739370 C10 C 0.184034420 0.811420350 -0.052493480 C11 C 0.176033610 1.196970230 0.292836900 C12 C 0.176374020 1.352174820 0.327516540 C13 C 0.181988430 1.195911650 0.119612280 C14 C 0.173030970 1.122359420 0.356839690 C15 C 0.182348080 1.346853960 0.154099800 C16 C 0.172901550 1.276652550 0.406843580 C17 C 0.185576220 1.420081980 0.081584880 C18 C 0.176906980 1.502666070 0.352694980 C19 C 0.182856490 1.496679170 0.180208400 C20 C 0.173753590 1.430889150 0.424441250 N1 N 0.172809770 0.972060670 0.314785390 N2 N 0.184978370 1.270248960 0.057163120 O1 O 0.190067810 0.963540100 -0.185627230 O2 O 0.167720230 1.278769470 0.557575220 H1 H 0.168757110 0.974400890 0.439240120 H2 H 0.189288530 1.116339500 -0.118226470 H3 H 0.167621160 0.826439130 0.423625740 H4 H 0.182941970 0.679190610 -0.056518500 H5 H 0.172430310 0.689616790 0.249108350 H6 H 0.188607470 0.809688310 -0.185072150 H7 H 0.189031060 1.267908670 -0.067291520 H8 H 0.168499680 1.125970130 0.490175280 H9 H 0.190166880 1.415870440 -0.051677750 H10 H 0.174845960 1.563118900 0.428465970 H11 H 0.185357670 1.552692790 0.122839340 H12 H 0.169180570 1.432621260 0.557020140 C21 C 0.424479460 0.019416740 -0.261821260 C22 C 0.423747300 -0.135766940 -0.293205500 C23 C 0.429977600 0.012832360 -0.438326830 C24 C 0.422209400 0.097560010 -0.164320800 C25 C 0.429295620 -0.138036400 -0.468071690 C26 C 0.421054690 -0.056002300 -0.179656780 C27 C 0.431779210 -0.215178880 -0.573673770 C28 C 0.423218420 -0.286642820 -0.332268550 C29 C 0.428749560 -0.288193610 -0.505897510 C30 C 0.420796340 -0.210987390 -0.228075490 C31 C 0.430767170 0.163031290 -0.414886090 C32 C 0.431499400 0.318215020 -0.383501530 C33 C 0.425269100 0.169615720 -0.238380210 C34 C 0.433037200 0.084888070 -0.512386750 C35 C 0.425951080 0.320484480 -0.208635350 C36 C 0.434191900 0.238450370 -0.497050780 C37 C 0.423467520 0.397626920 -0.103033070 C38 C 0.432028380 0.469090920 -0.344437970 C39 C 0.426497240 0.470641700 -0.170809010 C40 C 0.434450460 0.393435480 -0.448631040 N3 N 0.432240720 -0.064950400 -0.534121890 N4 N 0.423005940 0.247398520 -0.142585340 O3 O 0.416262110 -0.051484370 -0.026584120 O4 O 0.438984660 0.233932500 -0.650122610 H13 H 0.435978990 -0.068161440 -0.660258410 H14 H 0.418008460 0.099813970 -0.029662600 H15 H 0.436043650 -0.216798470 -0.707997260 H16 H 0.420907150 -0.344354380 -0.280887360 H17 H 0.430676430 -0.347297400 -0.588617360 H18 H 0.416566160 -0.206887620 -0.093382830 H19 H 0.419267640 0.250609470 -0.016448940 H20 H 0.437238130 0.082634110 -0.647044950 H21 H 0.419203110 0.399246600 0.031290540 H22 H 0.434339720 0.526802520 -0.395818840 H23 H 0.424570410 0.529745580 -0.088089050 H24 H 0.438680600 0.389335750 -0.583323890 #END data_-168.222_quin_opt_60_5934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2+x,1/2+y,1/2-z _cell_length_a 59.8851 _cell_length_b 7.0732 _cell_length_c 7.0296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 86.9522 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149534710 0.469808170 0.289733100 C2 C 0.188776200 0.433951710 0.411656700 C3 C 0.148843950 0.269589720 0.289272630 C4 C 0.130868520 0.580822150 0.231051290 C5 C 0.187008830 0.235338290 0.407753560 C6 C 0.169916560 0.562852010 0.352112260 C7 C 0.205306130 0.115394590 0.465458190 C8 C 0.226806640 0.389813340 0.530044980 C9 C 0.224873300 0.192537220 0.525592480 C10 C 0.208873080 0.507993890 0.473425110 C11 C 0.110758950 0.297096010 0.171239550 C12 C 0.071517450 0.332952440 0.049315810 C13 C 0.111449710 0.497314430 0.171699880 C14 C 0.129425120 0.186082000 0.229921380 C15 C 0.073284830 0.531565870 0.053218950 C16 C 0.090377080 0.204052140 0.108860410 C17 C 0.054987540 0.651509590 -0.004485710 C18 C 0.033487030 0.377090820 -0.069072630 C19 C 0.035420370 0.574366940 -0.064620130 C20 C 0.051420590 0.258910270 -0.012452760 N1 N 0.167444260 0.160303050 0.347662420 N2 N 0.092849380 0.606601090 0.113310110 O1 O 0.170819500 0.736541420 0.353472050 O2 O 0.089474160 0.030362710 0.107500320 H1 H 0.166552530 0.018227810 0.346446010 H2 H 0.132105230 0.733448420 0.233561530 H3 H 0.203916990 -0.037175610 0.462360400 H4 H 0.242244390 0.448234600 0.577484880 H5 H 0.238865100 0.098746600 0.569792790 H6 H 0.209634700 0.660897910 0.474543760 H7 H 0.093741120 0.748676360 0.114526640 H8 H 0.128188410 0.033455730 0.227411140 H9 H 0.056376660 0.804079740 -0.001388030 H10 H 0.018049280 0.318669530 -0.116512670 H11 H 0.021428560 0.668157520 -0.108820560 H12 H 0.050658960 0.106006230 -0.013571390 C21 C 0.635188930 0.129244430 0.755152470 C22 C 0.674421830 0.127813090 0.632749230 C23 C 0.634715560 0.330020020 0.757406370 C24 C 0.616425180 0.036014640 0.813227430 C25 C 0.672871430 0.328006150 0.638453420 C26 C 0.655445540 0.016888550 0.691531770 C27 C 0.691276380 0.430512420 0.581442520 C28 C 0.712454060 0.135811120 0.513979530 C29 C 0.710736460 0.334824960 0.520224590 C30 C 0.694414340 0.034721160 0.569913950 C31 C 0.596646740 0.338701110 0.875969800 C32 C 0.557413830 0.340132470 0.998373190 C33 C 0.597120110 0.137925530 0.873716040 C34 C 0.615410470 0.431930930 0.817894820 C35 C 0.558964230 0.139939400 0.992668990 C36 C 0.576390110 0.451057020 0.939590480 C37 C 0.540559300 0.037433100 1.049679920 C38 C 0.519381610 0.332134430 1.117143040 C39 C 0.521099220 0.133120580 1.110897980 C40 C 0.537421340 0.433224380 1.061208620 N3 N 0.653411660 0.421585270 0.699609430 N4 N 0.578423990 0.046360320 0.931512970 O3 O 0.656159510 -0.157572450 0.688610010 O4 O 0.575676150 0.625518030 0.942512540 H13 H 0.652674600 0.564440400 0.702106640 H14 H 0.617495320 -0.117711180 0.809335610 H15 H 0.690053960 0.584325940 0.585924490 H16 H 0.727809960 0.062757270 0.465706380 H17 H 0.724812800 0.415280790 0.476573170 H18 H 0.695009640 -0.118830300 0.567420930 H19 H 0.579161060 -0.096494860 0.929015630 H20 H 0.614340330 0.585656750 0.821786640 H21 H 0.541781700 -0.116380360 1.045198070 H22 H 0.504025710 0.405188290 1.165416330 H23 H 0.507022860 0.052664810 1.154549520 H24 H 0.536826020 0.586775890 1.063701630 #END data_-168.222_quin_opt_60_7441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 58.245 _cell_length_b 7.0598 _cell_length_c 7.4616 _cell_angle_alpha 108.4571 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.603359650 0.533809850 1.292311850 C2 C 0.564154040 0.605232420 1.434671530 C3 C 0.603787190 0.729704410 1.278565770 C4 C 0.622132470 0.407648450 1.229954720 C5 C 0.565657240 0.798521060 1.416963120 C6 C 0.583142350 0.461290750 1.372492010 C7 C 0.547241620 0.933143290 1.477553570 C8 C 0.526147330 0.683725210 1.572259320 C9 C 0.527817700 0.875538580 1.553991690 C10 C 0.544197210 0.551146770 1.512851620 C11 C 0.641829780 0.667639270 1.140226850 C12 C 0.681035400 0.596216670 0.997867040 C13 C 0.641402250 0.471744680 1.153972800 C14 C 0.623056980 0.793800700 1.202584000 C15 C 0.679532190 0.402928020 1.015575440 C16 C 0.662047100 0.740158400 1.060046700 C17 C 0.697947800 0.268305760 0.954984980 C18 C 0.719042090 0.517723800 0.860279090 C19 C 0.717371710 0.325910440 0.878546720 C20 C 0.700992210 0.650302250 0.919686790 N1 N 0.585081760 0.854080470 1.340704690 N2 N 0.660107690 0.347368650 1.091833890 O1 O 0.582468570 0.291640210 1.385552870 O2 O 0.662720870 0.909808830 1.046985560 H1 H 0.585788780 0.992857130 1.329824060 H2 H 0.621097570 0.258957340 1.243004620 H3 H 0.548427740 1.081593300 1.463832670 H4 H 0.510819220 0.640664080 1.632405480 H5 H 0.513733190 0.980538030 1.600264860 H6 H 0.543637450 0.401777340 1.524251520 H7 H 0.659400650 0.208591990 1.102714650 H8 H 0.624091880 0.942491820 1.189534090 H9 H 0.696761690 0.119855750 0.968705750 H10 H 0.734370200 0.560784910 0.800132790 H11 H 0.731456250 0.220910990 0.832273420 H12 H 0.701551980 0.799671710 0.908286910 C21 C 0.396686560 0.767242710 0.221333540 C22 C 0.435874600 0.713008410 0.076805840 C23 C 0.396855860 0.962063390 0.204906210 C24 C 0.377643020 0.702307100 0.298855170 C25 C 0.434966890 0.908755560 0.064493610 C26 C 0.416563080 0.631293070 0.156824210 C27 C 0.453680900 0.983107880 -0.012634700 C28 C 0.473892100 0.669448460 -0.064295060 C29 C 0.472813790 0.864290390 -0.075860570 C30 C 0.455547940 0.595998210 0.011415110 C31 C 0.358851920 1.021641580 0.344252560 C32 C 0.319663890 1.075875960 0.488780410 C33 C 0.358682620 0.826820980 0.360680030 C34 C 0.377895440 1.086577220 0.266730920 C35 C 0.320571590 0.880128810 0.501092630 C36 C 0.338975380 1.157591250 0.408761880 C37 C 0.301857600 0.805776470 0.578220960 C38 C 0.281646400 1.119435970 0.629881450 C39 C 0.282724710 0.924594030 0.641446970 C40 C 0.299990550 1.192886220 0.554171290 N3 N 0.415827120 1.025511230 0.127857090 N4 N 0.339711340 0.763373170 0.437729140 O3 O 0.416718150 0.461590750 0.169963760 O4 O 0.338820330 1.327293700 0.395622620 H13 H 0.415544760 1.164518600 0.117294190 H14 H 0.378220720 0.552205020 0.308864720 H15 H 0.452952330 1.133548340 -0.021977530 H16 H 0.488997860 0.578072470 -0.114384510 H17 H 0.487132600 0.923122210 -0.135091490 H18 H 0.455651150 0.446669260 0.023077530 H19 H 0.339993720 0.624365700 0.448291920 H20 H 0.377317740 1.236679300 0.256721370 H21 H 0.302586150 0.655336120 0.587563910 H22 H 0.266540640 1.210812040 0.679971040 H23 H 0.268405880 0.865762320 0.700678010 H24 H 0.299887330 1.342215200 0.542508850 #END data_-168.218_quin_opt_15_20822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 31.1763 _cell_length_b 7.0659 _cell_length_c 34.4608 _cell_angle_alpha 90.0 _cell_angle_beta 157.7086 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295874380 2.306991650 0.203606280 C2 C 0.393584560 2.319979440 0.221068330 C3 C 0.295993440 2.507790260 0.204347750 C4 C 0.248494590 2.206773650 0.194759400 C5 C 0.391054280 2.519798970 0.221372420 C6 C 0.345606200 2.201971080 0.212097790 C7 C 0.437563820 2.629170770 0.230059200 C8 C 0.488305580 2.341964660 0.237968200 C9 C 0.485360720 2.540542340 0.238203800 C10 C 0.442737850 2.234144750 0.229478660 C11 C 0.201135010 2.502487450 0.187323640 C12 C 0.103424880 2.489499690 0.169861660 C13 C 0.201016000 2.301688860 0.186582230 C14 C 0.248514730 2.602705490 0.196170480 C15 C 0.105955160 2.289680150 0.169557560 C16 C 0.151403110 2.607508050 0.178832090 C17 C 0.059445680 2.180308330 0.160870830 C18 C 0.008703970 2.467514450 0.152961890 C19 C 0.011648830 2.268936770 0.152726290 C20 C 0.054271700 2.575334360 0.161451430 N1 N 0.343223360 2.606317150 0.213192290 N2 N 0.153786000 2.203162000 0.177737650 O1 O 0.346248930 2.027601340 0.211578980 O2 O 0.150760550 2.781877800 0.179351070 H1 H 0.342168990 2.749041900 0.213369080 H2 H 0.250182860 2.053290290 0.194527090 H3 H 0.435542770 2.782685820 0.230279880 H4 H 0.526047550 2.274483470 0.244418500 H5 H 0.520922410 2.626251090 0.244829760 H6 H 0.443211200 2.080661470 0.228995280 H7 H 0.154840390 2.060437200 0.177560840 H8 H 0.246826460 2.756188850 0.196402790 H9 H 0.061466710 2.026793320 0.160650170 H10 H -0.029037950 2.534995670 0.146511650 H11 H -0.023912880 2.183228070 0.146100350 H12 H 0.053798280 2.728817670 0.161934770 C21 C 0.453923750 1.663104550 0.440976050 C22 C 0.355570120 1.679645750 0.422825450 C23 C 0.447080730 1.863281960 0.432930300 C24 C 0.504760210 1.561464540 0.453572900 C25 C 0.351415100 1.878742080 0.415258770 C26 C 0.407602390 1.560239510 0.436194670 C27 C 0.301144020 1.989482860 0.402490760 C28 C 0.259910410 1.705058650 0.404916010 C29 C 0.256212490 1.902899790 0.397463970 C30 C 0.309185830 1.595894840 0.417428380 C31 C 0.542318640 1.854526100 0.450356580 C32 C 0.640672230 1.837984920 0.468507120 C33 C 0.549161610 1.654348700 0.458402260 C34 C 0.491482250 1.956166140 0.437759770 C35 C 0.644827250 1.638888570 0.476073800 C36 C 0.588640070 1.957391170 0.455138010 C37 C 0.695098260 1.528147770 0.488841760 C38 C 0.736331820 1.812571990 0.486416450 C39 C 0.740029740 1.614730840 0.493868490 C40 C 0.687056400 1.921735790 0.473904080 N3 N 0.396451260 1.963224570 0.420397810 N4 N 0.599791160 1.554406130 0.470934800 O3 O 0.412796990 1.386438210 0.443054670 O4 O 0.583445310 2.131192460 0.448277830 H13 H 0.392727940 2.105495090 0.415030940 H14 H 0.508207800 1.408518010 0.459384500 H15 H 0.298029130 2.142439310 0.396690640 H16 H 0.224347270 1.639182740 0.400836650 H17 H 0.217704840 1.989653450 0.387641600 H18 H 0.313850730 1.442910550 0.423493530 H19 H 0.603514460 1.412135560 0.476301680 H20 H 0.488034670 2.109112670 0.431948170 H21 H 0.698213170 1.375191360 0.494641850 H22 H 0.771894910 1.878447910 0.490495750 H23 H 0.778537410 1.527977230 0.503690840 H24 H 0.682391570 2.074720120 0.467838970 #END data_-168.207_quin_opt_18_1798 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.9054 _cell_length_b 7.072 _cell_length_c 16.3991 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628561590 0.078739990 0.240063420 C2 C 0.628760100 0.092469690 0.392492420 C3 C 0.623709590 0.279170080 0.238729870 C4 C 0.630787880 -0.021661120 0.166940420 C5 C 0.623870360 0.291898280 0.386959260 C6 C 0.631355150 -0.025697960 0.318482490 C7 C 0.621465160 0.401432930 0.458724920 C8 C 0.628801910 0.115162430 0.540301980 C9 C 0.623927800 0.313347310 0.534112700 C10 C 0.631145050 0.007182030 0.469950450 C11 C 0.623461630 0.273142420 0.090876590 C12 C 0.623263050 0.259412740 -0.061552440 C13 C 0.628313560 0.072712340 0.092210110 C14 C 0.621235380 0.373543560 0.163999540 C15 C 0.628152790 0.059984140 -0.056019270 C16 C 0.620668100 0.377580410 0.012457470 C17 C 0.630557960 -0.049550540 -0.127784890 C18 C 0.623221140 0.236719980 -0.209361970 C19 C 0.628095250 0.038535100 -0.203172690 C20 C 0.620877990 0.344700380 -0.139010440 N1 N 0.621485670 0.377879260 0.311575090 N2 N 0.630537510 -0.025996800 0.019364840 O1 O 0.635582250 -0.199741130 0.320819940 O2 O 0.616440830 0.551623570 0.010120010 H1 H 0.618213380 0.520346460 0.309123220 H2 H 0.634484460 -0.174850420 0.170704990 H3 H 0.617707140 0.554646960 0.454352100 H4 H 0.630673510 0.048104330 0.599792900 H5 H 0.622067570 0.399178880 0.589013500 H6 H 0.634878030 -0.146013590 0.471882760 H7 H 0.633809840 -0.168464050 0.021816790 H8 H 0.617538800 0.526732870 0.160234960 H9 H 0.634315940 -0.202764520 -0.123412150 H10 H 0.621349470 0.303778100 -0.268852920 H11 H 0.629955450 -0.047296420 -0.258073570 H12 H 0.617145050 0.497896030 -0.140942810 #END data_-168.207_quin_opt_18_3449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.9054 _cell_length_b 7.072 _cell_length_c 16.3991 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637342570 0.773143390 -0.090877120 C2 C 0.637144080 0.759413980 0.061551920 C3 C 0.642194570 0.572713330 -0.092210640 C4 C 0.635116270 0.873544340 -0.164000160 C5 C 0.642033810 0.559985420 0.056018790 C6 C 0.634549020 0.877581470 -0.012458050 C7 C 0.644439020 0.450450920 0.127784490 C8 C 0.637102290 0.736721520 0.209361510 C9 C 0.641976400 0.538536670 0.203172270 C10 C 0.634759140 0.844701770 0.139009940 C11 C 0.642442500 0.578740710 -0.240063950 C12 C 0.642641060 0.592470110 -0.392493020 C13 C 0.637590570 0.779170750 -0.238730460 C14 C 0.644668760 0.478339730 -0.166940960 C15 C 0.637751330 0.791898670 -0.386959890 C16 C 0.645236010 0.474302600 -0.318483070 C17 C 0.635346150 0.901433190 -0.458725540 C18 C 0.642682950 0.615162580 -0.540302580 C19 C 0.637808840 0.813347430 -0.534113350 C20 C 0.645026100 0.507182340 -0.469951020 N1 N 0.644418490 0.474004310 -0.019365380 N2 N 0.635366610 0.877879740 -0.311575770 O1 O 0.630321920 1.051624610 -0.010120630 O2 O 0.649463280 0.300259470 -0.320820490 H1 H 0.647690780 0.331537140 -0.021817220 H2 H 0.631419690 1.026733620 -0.160235610 H3 H 0.648197040 0.297236920 0.123411700 H4 H 0.635230700 0.803779720 0.268852430 H5 H 0.643836640 0.452705230 0.258073090 H6 H 0.631026170 0.997897360 0.140942230 H7 H 0.632094280 1.020346960 -0.309123850 H8 H 0.648365340 0.325150450 -0.170705510 H9 H 0.631588160 1.054647150 -0.454352830 H10 H 0.644554610 0.548104360 -0.599793530 H11 H 0.635948640 0.899178830 -0.589014250 H12 H 0.648759040 0.353986710 -0.471883360 C21 C 0.890419430 0.273142960 1.090877180 C22 C 0.890617930 0.259413450 0.938448130 C23 C 0.885567460 0.072712900 1.092210670 C24 C 0.892645720 0.373543950 1.164000220 C25 C 0.885728220 0.059984890 0.943981250 C26 C 0.893212970 0.377580980 1.012458120 C27 C 0.883323030 -0.049549650 0.872215540 C28 C 0.890659720 0.236720900 0.790638540 C29 C 0.885785640 0.038536050 0.796827760 C30 C 0.893002860 0.344701190 0.860990110 C31 C 0.885319520 0.078740370 1.240063990 C32 C 0.885120950 0.092469860 1.392493060 C33 C 0.890171420 0.279170410 1.238730520 C34 C 0.883093270 -0.021660660 1.166940990 C35 C 0.890010660 0.291898420 1.386959940 C36 C 0.882526020 -0.025697700 1.318483100 C37 C 0.892415820 0.401432990 1.458725600 C38 C 0.885079050 0.115162420 1.540302620 C39 C 0.889953140 0.313347270 1.534113400 C40 C 0.882735920 0.007182130 1.469951050 N3 N 0.883343550 -0.025996170 1.019365410 N4 N 0.892395370 0.377879440 1.311575830 O3 O 0.897440040 0.551624120 1.010120710 O4 O 0.878298770 -0.199740830 1.320820510 H13 H 0.880071280 -0.168463340 1.021817240 H14 H 0.896342270 0.526733230 1.160235690 H15 H 0.879565030 -0.202763660 0.876588310 H16 H 0.892531310 0.303779070 0.731147620 H17 H 0.883925420 -0.047295430 0.741926930 H18 H 0.896735810 0.497896790 0.859057840 H19 H 0.895667670 0.520346670 1.309123920 H20 H 0.879396720 -0.174849940 1.170705530 H21 H 0.896173790 0.554646950 1.454352900 H22 H 0.883207400 0.048104240 1.599793570 H23 H 0.891813330 0.399178700 1.589014310 H24 H 0.879003000 -0.146013490 1.471883380 #END data_-168.207_quin_opt_18_3384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 8.5063 _cell_length_b 24.9955 _cell_length_c 7.0741 _cell_angle_alpha 90.0 _cell_angle_beta 105.2316 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257609970 0.601980720 0.837131780 C2 C 0.070023300 0.523106440 0.774067040 C3 C 0.260366650 0.600368070 0.637518290 C4 C 0.347011640 0.640912030 0.961000450 C5 C 0.078003480 0.523659020 0.576830430 C6 C 0.160489820 0.562681420 0.915976540 C7 C -0.009734230 0.485338610 0.444268200 C8 C -0.111920720 0.446538970 0.703524510 C9 C -0.103124590 0.447440790 0.507746160 C10 C -0.025878920 0.484101930 0.834088290 C11 C 0.442212800 0.676829300 0.691369750 C12 C 0.629799580 0.755703560 0.754434520 C13 C 0.439456240 0.678441930 0.890983260 C14 C 0.352811140 0.637898030 0.567501050 C15 C 0.621819410 0.755150980 0.951671120 C16 C 0.539332960 0.716128630 0.612524970 C17 C 0.709557090 0.793471360 1.084233390 C18 C 0.811743700 0.832270990 0.824977090 C19 C 0.802947570 0.831369170 1.020755450 C20 C 0.725701910 0.794708030 0.694413310 N1 N 0.171344160 0.561587720 0.515442010 N2 N 0.528478740 0.717222330 1.013059510 O1 O 0.156631850 0.563475760 1.088925080 O2 O 0.543191150 0.715334240 0.439576490 H1 H 0.174929780 0.561275790 0.373975750 H2 H 0.341551290 0.640720060 1.112684420 H3 H -0.003452060 0.485825770 0.292778020 H4 H -0.185589010 0.416600470 0.751173170 H5 H -0.170268680 0.418111460 0.404291750 H6 H -0.029136380 0.484869760 0.986356300 H7 H 0.524892980 0.717534230 1.154525790 H8 H 0.358271490 0.638090000 0.415817090 H9 H 0.703275070 0.792984230 1.235723550 H10 H 0.885412110 0.862209480 0.777328450 H11 H 0.870091800 0.860698530 1.124209840 H12 H 0.728959380 0.793940240 0.542145270 C21 C 0.742401270 0.596810460 1.337448950 C22 C 0.931497380 0.675155130 1.380196960 C23 C 0.748673110 0.593394450 1.139335220 C24 C 0.648045400 0.560487770 1.409472950 C25 C 0.932476480 0.669604080 1.181492090 C26 C 0.835271020 0.638635680 1.469376960 C27 C 1.025571800 0.705088340 1.099988840 C28 C 1.115327250 0.750973740 1.412446620 C29 C 1.115430610 0.745105450 1.214718600 C30 C 1.024006450 0.716206180 1.492922270 C31 C 0.565690360 0.517264100 1.090753920 C32 C 0.376594130 0.438919430 1.048005840 C33 C 0.559418400 0.520680110 1.288867580 C34 C 0.660046210 0.553586750 1.018729890 C35 C 0.375615030 0.444470480 1.246710710 C36 C 0.472820590 0.475438840 0.958825870 C37 C 0.282519730 0.408986260 1.328213990 C38 C 0.192764160 0.363100860 1.015756140 C39 C 0.192660810 0.368969160 1.213484170 C40 C 0.284084960 0.397868430 0.935280500 N3 N 0.842572240 0.629608940 1.068854740 N4 N 0.465519250 0.484465580 1.359348030 O3 O 0.831295890 0.642206540 1.641850000 O4 O 0.476795500 0.471868030 0.786352740 H13 H 0.845393680 0.626348490 0.927585730 H14 H 0.646621460 0.564519790 1.561892990 H15 H 1.026172030 0.700761180 0.947285230 H16 H 1.186319390 0.782523060 1.500557530 H17 H 1.186764870 0.772214020 1.150376720 H18 H 1.020368240 0.719280830 1.644697070 H19 H 0.462697950 0.487726060 1.500617140 H20 H 0.661470150 0.549554720 0.866309850 H21 H 0.281919360 0.413313390 1.480917500 H22 H 0.121771910 0.331551560 0.927645170 H23 H 0.121326410 0.341860560 1.277825940 H24 H 0.287723160 0.394793740 0.783505670 #END data_-168.198_quin_opt_18_6675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.7798 _cell_length_b 14.9943 _cell_length_c 12.9949 _cell_angle_alpha 90.0 _cell_angle_beta 102.4276 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259493270 0.687212730 0.859078810 C2 C 0.174626370 0.617837690 1.016038730 C3 C 0.161923540 0.619732760 0.795446800 C4 C 0.346123700 0.752370820 0.812899870 C5 C 0.079764140 0.552455980 0.948281340 C6 C 0.270498760 0.689373900 0.974443970 C7 C -0.010710820 0.484797680 0.990183710 C8 C 0.087631060 0.547420630 1.165321240 C9 C -0.006268770 0.482733360 1.097257430 C10 C 0.176658810 0.613935550 1.124435560 C11 C 0.240506340 0.684613420 0.640921270 C12 C 0.325373330 0.753988430 0.483961320 C13 C 0.338076170 0.752093360 0.704553250 C14 C 0.153875870 0.619455360 0.687100130 C15 C 0.420235570 0.819370130 0.551718700 C16 C 0.229500810 0.682452280 0.525556030 C17 C 0.510710570 0.887028410 0.509816410 C18 C 0.412368780 0.824405430 0.334678850 C19 C 0.506268610 0.889092690 0.402742660 C20 C 0.323341030 0.757890510 0.375564530 N1 N 0.076315530 0.555247400 0.841861620 N2 N 0.423684140 0.816578750 0.658138360 O1 O 0.354605520 0.747474370 1.030945080 O2 O 0.145394280 0.624351720 0.469054940 H1 H 0.007488270 0.508015530 0.795019310 H2 H 0.419318050 0.802769250 0.864440230 H3 H -0.083526370 0.434618430 0.937999280 H4 H 0.089950620 0.544952300 1.249056490 H5 H -0.076520090 0.430298130 1.128676840 H6 H 0.250738060 0.665136260 1.174034890 H7 H 0.492511340 0.863810620 0.704980760 H8 H 0.080681520 0.569056920 0.635559770 H9 H 0.583526170 0.937207660 0.562000740 H10 H 0.410049320 0.826873730 0.250943580 H11 H 0.576520000 0.941527930 0.371323160 H12 H 0.249261750 0.706689830 0.325965130 C21 C 0.759271390 0.184531950 0.859055490 C22 C 0.674378270 0.253894220 1.016014520 C23 C 0.661782460 0.252041820 0.795433780 C24 C 0.846022610 0.119418180 0.812887490 C25 C 0.579466080 0.319259200 0.948253640 C26 C 0.770204180 0.182342490 0.974412960 C27 C 0.489003750 0.386920940 0.990159150 C28 C 0.587572330 0.324375740 1.165318810 C29 C 0.493588460 0.389034100 1.097247910 C30 C 0.676506310 0.257828360 1.124421490 C31 C 0.740728750 0.187294410 0.640944680 C32 C 0.825621790 0.117932100 0.483985610 C33 C 0.838217590 0.119784500 0.704566350 C34 C 0.653977600 0.252408180 0.687112630 C35 C 0.920533970 0.052567120 0.551746490 C36 C 0.729796030 0.189483870 0.525587150 C37 C 1.010996240 -0.015094620 0.509841040 C38 C 0.912427570 0.047450530 0.334681330 C39 C 1.006411430 -0.017207820 0.402752230 C40 C 0.823493590 0.113997910 0.375578650 N3 N 0.575948900 0.316445400 0.841826640 N4 N 0.924051210 0.055380920 0.658173430 O3 O 0.854267600 0.124225610 1.030907960 O4 O 0.645732360 0.247600680 0.469092120 H13 H 0.507683230 0.363878780 0.795044590 H14 H 0.919095370 0.068975440 0.864413730 H15 H 0.416147140 0.437086370 0.937971750 H16 H 0.589971030 0.326870680 1.249062430 H17 H 0.423428080 0.441501020 1.128678280 H18 H 0.750582500 0.206625750 1.174019130 H19 H 0.992316920 0.007947580 0.704955590 H20 H 0.580904830 0.302850920 0.635586380 H21 H 1.083852820 -0.065260090 0.562028330 H22 H 0.910028780 0.044955560 0.250937670 H23 H 1.076571800 -0.069674780 0.371321760 H24 H 0.749417470 0.165200540 0.325980950 #END data_-168.153_quin_opt_62_2499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 7.0297 _cell_length_b 59.8848 _cell_length_c 7.0732 _cell_angle_alpha 86.9522 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755141410 0.864811150 1.370756240 C2 C 0.632734530 0.825578260 1.372187530 C3 C 0.757395370 0.865284530 1.169980590 C4 C 0.813218090 0.883574900 1.463986070 C5 C 0.638438900 0.827128660 1.171994420 C6 C 0.691518820 0.844554550 1.483112120 C7 C 0.581426300 0.808723720 1.069488110 C8 C 0.513961330 0.787546030 1.364189470 C9 C 0.520206560 0.789263640 1.165175570 C10 C 0.569897400 0.805585760 1.465279470 C11 C 0.875962320 0.903353340 1.161299550 C12 C 0.998369330 0.942586230 1.159868230 C13 C 0.873708490 0.902879970 1.362075170 C14 C 0.817885610 0.884589610 1.068069680 C15 C 0.992664970 0.941035840 1.360061340 C16 C 0.939584880 0.923609960 1.048943630 C17 C 1.049677580 0.959440760 1.462567680 C18 C 1.117142700 0.980618440 1.167866310 C19 C 1.110897460 0.978900840 1.366880200 C20 C 1.061206620 0.962578720 1.066776310 N1 N 0.699596700 0.846588430 1.078415300 N2 N 0.931507140 0.921576080 1.453640420 O1 O 0.688596980 0.843840570 1.657573170 O2 O 0.942507020 0.924323930 0.874482570 H1 H 0.702094010 0.847325480 0.935560140 H2 H 0.809326160 0.882504750 1.617711930 H3 H 0.585908400 0.809946140 0.915674560 H4 H 0.465686750 0.772190140 1.437243310 H5 H 0.476553860 0.775187300 1.084719710 H6 H 0.567404310 0.804990450 1.618830970 H7 H 0.929009720 0.920839010 1.596495640 H8 H 0.821777550 0.885659750 0.914343820 H9 H 1.045195610 0.958218360 1.616381180 H10 H 1.165417410 0.995974340 1.094812440 H11 H 1.154550290 0.992977190 1.447336000 H12 H 1.063699690 0.963174040 0.913224770 C21 C 0.289745880 0.350465240 0.030190170 C22 C 0.411673160 0.311223750 0.066047010 C23 C 0.289285340 0.351156030 0.230408650 C24 C 0.231062320 0.369131410 -0.080824010 C25 C 0.407769850 0.312991150 0.264660450 C26 C 0.352126960 0.330083380 -0.062853500 C27 C 0.465476200 0.294693870 0.384604350 C28 C 0.530065010 0.273193330 0.110185750 C29 C 0.525612320 0.275126690 0.307461900 C30 C 0.473443450 0.291126870 -0.007994990 C31 C 0.171248690 0.389241010 0.202902000 C32 C 0.049321270 0.428482500 0.167045180 C33 C 0.171709090 0.388550230 0.002683540 C34 C 0.229932270 0.370574860 0.313916200 C35 C 0.053224580 0.426715100 -0.031568260 C36 C 0.108867630 0.409622890 0.295945690 C37 C -0.004481790 0.445012370 -0.151512180 C38 C -0.069070740 0.466512910 0.122906440 C39 C -0.064618050 0.464579550 -0.074369700 C40 C -0.012449180 0.448579370 0.241087180 N3 N 0.347676880 0.332555730 0.339695520 N4 N 0.113317570 0.407150540 -0.106603310 O3 O 0.353486830 0.329180420 -0.236542930 O4 O 0.107507460 0.410525830 0.469635140 H13 H 0.346460370 0.333447470 0.481770770 H14 H 0.233572680 0.367894680 -0.233450300 H15 H 0.462378270 0.296083030 0.537174560 H16 H 0.577506360 0.257755580 0.051764620 H17 H 0.569813940 0.261134910 0.401252660 H18 H 0.474562180 0.290365240 -0.160899030 H19 H 0.114534200 0.406258780 -0.248678600 H20 H 0.227421910 0.371811590 0.466542490 H21 H -0.001383980 0.443623230 -0.304082350 H22 H -0.116512230 0.481950660 0.181327590 H23 H -0.108819790 0.478571350 -0.168160430 H24 H -0.013567880 0.449341020 0.393991240 #END data_-168.131_quin_opt_15_13465__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 21.9217 _cell_length_b 34.2235 _cell_length_c 8.425 _cell_angle_alpha 110.5725 _cell_angle_beta 40.5395 _cell_angle_gamma 84.3581 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306151680 0.999887060 0.526524980 C2 C 0.285623320 1.074311800 0.536805240 C3 C 0.197412780 1.016720600 0.697845840 C4 C 0.366923730 0.956020110 0.441548910 C5 C 0.177812220 1.089026960 0.707184940 C6 C 0.356149430 1.028453270 0.436499500 C7 C 0.112172730 1.133051490 0.800104000 C8 C 0.260585080 1.147320530 0.554991790 C9 C 0.153511820 1.161608590 0.724282550 C10 C 0.325273940 1.104102460 0.463309890 C11 C 0.213305110 0.945200150 0.694424770 C12 C 0.233833500 0.870775380 0.684144350 C13 C 0.322044040 0.928366580 0.523103740 C14 C 0.152533030 0.989067090 0.779400970 C15 C 0.341644590 0.856060220 0.513764650 C16 C 0.163307330 0.916633930 0.784450380 C17 C 0.407284120 0.812035700 0.420845460 C18 C 0.258871800 0.797766620 0.665957490 C19 C 0.365945060 0.783478570 0.496666740 C20 C 0.194182940 0.840984700 0.757639400 N1 N 0.137602290 1.060295840 0.781279040 N2 N 0.381854500 0.884791320 0.439670670 O1 O 0.450466640 1.014405300 0.287747860 O2 O 0.068990200 0.930681840 0.933201550 H1 H 0.060347630 1.071590740 0.903550520 H2 H 0.449808490 0.944466950 0.310525110 H3 H 0.029356170 1.144297800 0.930999330 H4 H 0.291881050 1.170066170 0.497222470 H5 H 0.102176440 1.195473330 0.797183950 H6 H 0.408297870 1.091680710 0.332410960 H7 H 0.459109160 0.873496470 0.317399230 H8 H 0.069648270 1.000620250 0.910424770 H9 H 0.490100670 0.800789340 0.289950080 H10 H 0.227575860 0.775020950 0.723726660 H11 H 0.417280440 0.749613780 0.423765300 H12 H 0.111158970 0.853406430 0.888538460 C21 C 0.173549370 0.574446680 0.987841630 C22 C 0.156871870 0.648263160 0.991771740 C23 C 0.283634000 0.557856860 0.808369620 C24 C 0.130146900 0.546479190 1.069758090 C25 C 0.267051940 0.629702430 0.812872050 C26 C 0.103843510 0.621288500 1.089640310 C27 C 0.315698910 0.656263650 0.722517850 C28 C 0.145877320 0.719075570 0.986993160 C29 C 0.255474030 0.700294700 0.809168080 C30 C 0.097843920 0.693093970 1.076183520 C31 C 0.303864280 0.485642790 0.797720910 C32 C 0.320541760 0.411826320 0.793790960 C33 C 0.193779630 0.502232610 0.977193090 C34 C 0.347266780 0.513610240 0.715804320 C35 C 0.210361690 0.430387040 0.972690640 C36 C 0.373570180 0.438800930 0.695922100 C37 C 0.161714670 0.403825860 1.063044990 C38 C 0.331536240 0.341013950 0.798569840 C39 C 0.221939530 0.359794820 0.976394920 C40 C 0.379569640 0.366995540 0.709379470 N3 N 0.326135300 0.585832900 0.728035060 N4 N 0.151278370 0.474256540 1.057527510 O3 O 0.008069030 0.636271120 1.245584670 O4 O 0.469344580 0.423818350 0.539978200 H13 H 0.404709090 0.573250640 0.599832730 H14 H 0.045562860 0.560513980 1.207276650 H15 H 0.400365300 0.641944470 0.585065050 H16 H 0.099690820 0.753630340 1.053209040 H17 H 0.293819650 0.720443930 0.738148630 H18 H 0.013567520 0.706216880 1.213402090 H19 H 0.072704550 0.486838830 1.185729810 H20 H 0.431850830 0.499575450 0.578285750 H21 H 0.077048310 0.418145000 1.200497810 H22 H 0.377722730 0.306459180 0.732354110 H23 H 0.183593940 0.339645550 1.047414400 H24 H 0.463846080 0.353872600 0.572160770 #END data_-168.131_quin_opt_15_13683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 14.1528 _cell_length_b 16.462 _cell_length_c 14.8907 _cell_angle_alpha 90.0 _cell_angle_beta 122.6363 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448333850 0.797397230 0.830089370 C2 C 0.442343410 0.949295360 0.826419190 C3 C 0.555776980 0.801761420 0.925936360 C4 C 0.400944980 0.721865380 0.787055770 C5 C 0.549641820 0.949457200 0.922045560 C6 C 0.385547820 0.872377990 0.774927670 C7 C 0.602016690 1.023898860 0.969557570 C8 C 0.441518310 1.096855820 0.827379790 C9 C 0.548214330 1.096330300 0.922449830 C10 C 0.389866810 1.023864090 0.780500550 C11 C 0.565429980 0.654629160 0.933040440 C12 C 0.571420460 0.502731020 0.936710600 C13 C 0.457986890 0.650264950 0.837193430 C14 C 0.612818850 0.730160970 0.976074080 C15 C 0.464122050 0.502569170 0.841084230 C16 C 0.628216010 0.579648350 0.988202190 C17 C 0.411747180 0.428127560 0.793572190 C18 C 0.572245600 0.355170580 0.935749940 C19 C 0.465549590 0.355696100 0.840679900 C20 C 0.623897100 0.428162310 0.982629180 N1 N 0.602303180 0.876969420 0.968161240 N2 N 0.411460690 0.575056900 0.794968590 O1 O 0.292141560 0.869760630 0.691624870 O2 O 0.721622360 0.582265710 1.071504890 H1 H 0.678714180 0.878575320 1.036483020 H2 H 0.318596410 0.721258730 0.713604560 H3 H 0.684461480 1.023902070 1.043031650 H4 H 0.400381010 1.154083520 0.791371260 H5 H 0.589357470 1.153335860 0.959784680 H6 H 0.307653660 1.021435760 0.707190880 H7 H 0.335049640 0.573451080 0.726646800 H8 H 0.695167420 0.730767620 1.049525290 H9 H 0.329302440 0.428124280 0.720098110 H10 H 0.613382950 0.297942850 0.971758450 H11 H 0.424406490 0.298690460 0.803345060 H12 H 0.706110260 0.430590590 1.055938880 C21 C 0.051666150 0.980022190 0.169910630 C22 C 0.057656590 0.828124070 0.173580810 C23 C -0.055776980 0.975658000 0.074063640 C24 C 0.099055020 1.055554050 0.212944230 C25 C -0.049641820 0.827962220 0.077954440 C26 C 0.114452180 0.905041430 0.225072330 C27 C -0.102016690 0.753520560 0.030442430 C28 C 0.058481690 0.680563600 0.172620210 C29 C -0.048214330 0.681089130 0.077550170 C30 C 0.110133190 0.753555340 0.219499450 C31 C -0.065429980 1.122790260 0.066959560 C32 C -0.071420460 1.274688410 0.063289410 C33 C 0.042013110 1.127154470 0.162806580 C34 C -0.112818850 1.047258450 0.023925920 C35 C 0.035877950 1.274850250 0.158915780 C36 C -0.128216010 1.197771070 0.011797810 C37 C 0.088252820 1.349291860 0.206427820 C38 C -0.072245600 1.422248840 0.064250060 C39 C 0.034450420 1.421723320 0.159320100 C40 C -0.123897100 1.349257110 0.017370820 N3 N -0.102303180 0.900450010 0.031838760 N4 N 0.088539310 1.202362520 0.205031410 O3 O 0.207858440 0.907658790 0.308375130 O4 O -0.221622360 1.195153710 -0.071504890 H13 H -0.178714180 0.898844100 -0.036483020 H14 H 0.181403600 1.056160690 0.286395440 H15 H -0.184461480 0.753517360 -0.043031650 H16 H 0.099618990 0.623335900 0.208628740 H17 H -0.089357470 0.624083560 0.040215320 H18 H 0.192346340 0.755983670 0.292809120 H19 H 0.164950360 1.203968340 0.273353200 H20 H -0.195167420 1.046651810 -0.049525290 H21 H 0.170697560 1.349295140 0.279901890 H22 H -0.113382940 1.479476570 0.028241560 H23 H 0.075593520 1.478728970 0.196654940 H24 H -0.206110250 1.346828840 -0.055938880 #END data_-168.131_quin_opt_5_5949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 22.2737 _cell_length_b 113.1461 _cell_length_c 8.0925 _cell_angle_alpha 30.7272 _cell_angle_beta 133.3518 _cell_angle_gamma 162.6418 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153072510 1.121254480 0.373825290 C2 C 0.256543540 1.129899940 0.737349140 C3 C 0.475974740 1.225787430 -0.227887260 C4 C -0.047897760 1.068203510 0.479277970 C5 C 0.575463270 1.233841810 0.127610210 C6 C 0.026261110 1.067539190 0.893629370 C7 C 0.790580330 1.291671130 -0.008830480 C8 C 0.372224160 1.143220370 1.061656840 C9 C 0.688753570 1.246499960 0.453921830 C10 C 0.160292950 1.086198250 1.197291830 C11 C 0.387700480 1.221275010 -0.602584830 C12 C 0.284229270 1.212629510 -0.966108600 C13 C 0.064798080 1.116742020 -0.000872200 C14 C 0.588670880 1.274326010 -0.708037850 C15 C -0.034690450 1.108687650 -0.356369690 C16 C 0.514512000 1.274990340 -1.122389240 C17 C -0.249807640 1.050858290 -0.219928650 C18 C 0.168548360 1.199309020 -1.290415900 C19 C -0.147981050 1.096029420 -0.682680890 C20 C 0.380479580 1.256331130 -1.426050900 N1 N 0.673965460 1.277931090 -0.328925050 N2 N -0.133192520 1.064598400 0.100165250 O1 O -0.253475560 0.976785370 1.419228850 O2 O 0.794248210 1.365744050 -1.647988250 H1 H 0.903166430 1.352326070 -0.761113950 H2 H -0.293285230 0.988322840 0.946512250 H3 H 1.035527630 1.371524270 -0.477592370 H4 H 0.295797240 1.108846610 1.419542300 H5 H 0.856684950 1.291819260 0.343384640 H6 H -0.085969030 1.006321490 1.659566390 H7 H -0.362393440 0.990203420 0.532354410 H8 H 0.834058340 1.354206690 -1.175272120 H9 H -0.494754970 0.971005150 0.248832970 H10 H 0.244975120 1.233682750 -1.648301300 H11 H -0.315912470 1.050710130 -0.572143970 H12 H 0.626741680 1.336207940 -1.888325800 C21 C 0.206734410 0.667790680 0.167686660 C22 C 0.451777040 0.747856880 -0.611007890 C23 C 0.558605540 0.749323060 -0.139822240 C24 C -0.076311150 0.590952890 0.688050790 C25 C 0.795698420 0.826892820 -0.895883260 C26 C 0.135964670 0.663258330 -0.058144920 C27 C 1.092997510 0.906847350 -1.424019910 C28 C 0.706107960 0.829398650 -1.381129630 C29 C 1.046858180 0.907595230 -1.660744430 C30 C 0.413539880 0.750750280 -0.862327650 C31 C 0.334038280 0.674738760 0.603553710 C32 C 0.088995490 0.594672510 1.382248680 C33 C -0.017833010 0.593206330 0.911063030 C34 C 0.617083900 0.751576570 0.083189620 C35 C -0.254925890 0.515636570 1.667124040 C36 C 0.404808070 0.679271130 0.829385360 C37 C -0.552225040 0.435682020 2.195260640 C38 C -0.165335650 0.513130660 2.152370760 C39 C -0.506085870 0.434934080 2.431985580 C40 C 0.127232440 0.591779030 1.633568780 N3 N 0.838183990 0.825303690 -0.655993850 N4 N -0.297411410 0.517225710 1.427234690 O3 O -0.167853230 0.593043000 0.202979250 O4 O 0.708625610 0.749486330 0.568261930 H13 H 1.086495740 0.882657330 -0.867881130 H14 H -0.341314840 0.529962320 0.909535090 H15 H 1.357041720 0.967507660 -1.642270090 H16 H 0.674002390 0.830985510 -1.571728120 H17 H 1.277949150 0.969617390 -2.068087070 H18 H 0.145959430 0.688893840 -0.631914410 H19 H -0.545723050 0.459872110 1.639121490 H20 H 0.882087580 0.812567140 -0.138294660 H21 H -0.816269330 0.375021670 2.413511260 H22 H -0.133230220 0.511543750 2.342969640 H23 H -0.737176920 0.372911880 2.839328650 H24 H 0.394812950 0.653635490 1.403155580 #END data_-168.097_quin_opt_15_9962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.0613 _cell_length_b 7.074 _cell_length_c 16.7869 _cell_angle_alpha 90.0 _cell_angle_beta 39.9062 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037353770 0.762466870 0.772913980 C2 C 0.117502370 0.740369880 0.541503460 C3 C 0.039652220 0.962093510 0.761265740 C4 C -0.002514320 0.679766160 0.890318310 C5 C 0.117597810 0.939993470 0.536276510 C6 C 0.076921120 0.640219260 0.661463940 C7 C 0.156876320 1.032087400 0.420298700 C8 C 0.195338960 0.728256710 0.316461470 C9 C 0.195075430 0.926799430 0.312312180 C10 C 0.156834370 0.637381630 0.430197080 C11 C -0.038018450 0.990756260 0.985224580 C12 C -0.118167040 1.012853280 1.216635150 C13 C -0.040316890 0.791129650 0.996872860 C14 C 0.001849600 1.073457010 0.867820320 C15 C -0.118262490 0.813229690 1.221862090 C16 C -0.077585830 1.113003910 1.096674700 C17 C -0.157540960 0.721135720 1.337839830 C18 C -0.196003590 1.024966450 1.441677100 C19 C -0.195740060 0.826423730 1.445826400 C20 C -0.157499000 1.115841530 1.327941490 N1 N 0.079360840 1.043183150 0.644399260 N2 N -0.080025550 0.710040050 1.113739410 O1 O 0.075540850 0.466595510 0.669794640 O2 O -0.076205520 1.286627690 1.088344010 H1 H 0.080150090 1.185401590 0.638381560 H2 H -0.002824650 0.526550640 0.895071520 H3 H 0.156886030 1.185479990 0.416467370 H4 H 0.225523600 0.647612100 0.231079410 H5 H 0.225145100 0.999272630 0.223448210 H6 H 0.155549930 0.484582420 0.437718290 H7 H -0.080814770 0.567821540 1.119757000 H8 H 0.002159930 1.226672530 0.863067110 H9 H -0.157550690 0.567743210 1.341671280 H10 H -0.226188220 1.105611090 1.527059200 H11 H -0.225809760 0.753950600 1.534690480 H12 H -0.156214590 1.268640780 1.320420350 #END data_-168.045_quin_opt_18_2169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.9137 _cell_length_b 7.0724 _cell_length_c 16.3839 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624881050 0.728954760 0.282040970 C2 C 0.626467410 0.745785070 0.129533050 C3 C 0.628786190 0.929407360 0.284165570 C4 C 0.622234180 0.627042220 0.354831720 C5 C 0.630363980 0.945151310 0.135857330 C6 C 0.623523480 0.626084450 0.203141920 C7 C 0.633130920 1.056171360 0.064460750 C8 C 0.628112890 0.771485620 -0.018316650 C9 C 0.631991640 0.969594680 -0.011340490 C10 C 0.625417920 0.662049380 0.051670910 C11 C 0.627269090 0.920372120 0.432123210 C12 C 0.625682790 0.903541830 0.584631160 C13 C 0.623364010 0.719919540 0.429998640 C14 C 0.629915920 1.022284690 0.359332510 C15 C 0.621786230 0.704175590 0.578306880 C16 C 0.628626620 1.023242460 0.511022310 C17 C 0.619019320 0.593155500 0.649703410 C18 C 0.624037420 0.877841260 0.732480840 C19 C 0.620158670 0.679732200 0.725504680 C20 C 0.626732390 0.987277500 0.662493280 N1 N 0.631435140 1.029622480 0.211646460 N2 N 0.620715030 0.619704450 0.502517800 O1 O 0.620132900 0.452045560 0.200116460 O2 O 0.632017370 1.197281350 0.514047780 H1 H 0.634016300 1.172072340 0.214660540 H2 H 0.619294570 0.473891830 0.350460310 H3 H 0.636124440 1.209335020 0.069441470 H4 H 0.627274200 0.705619070 -0.078124090 H5 H 0.634119160 1.056562650 -0.065951130 H6 H 0.622419750 0.508854790 0.049133010 H7 H 0.618133840 0.477254540 0.499503640 H8 H 0.632855530 1.175435090 0.363703920 H9 H 0.616025830 0.439991890 0.644722770 H10 H 0.624876180 0.943707830 0.792288300 H11 H 0.618031180 0.592764280 0.780115400 H12 H 0.629730520 1.140472120 0.665031220 #END data_-168.034_quin_opt_20_21398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 31.3896 _cell_length_b 6.9686 _cell_length_c 13.9354 _cell_angle_alpha 90.0 _cell_angle_beta 90.015 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144452330 0.654374550 0.419223640 C2 C 0.065575790 0.605429910 0.426872010 C3 C 0.145504790 0.649103340 0.520989350 C4 C 0.182124190 0.680423950 0.367915080 C5 C 0.068797710 0.601611570 0.528113740 C6 C 0.103671510 0.632372620 0.366542160 C7 C 0.031847480 0.575649460 0.584050830 C8 C -0.010889260 0.557562630 0.439045870 C9 C -0.007330630 0.554010900 0.539653990 C10 C 0.025330180 0.583083920 0.383906240 C11 C 0.222033280 0.696150200 0.517263980 C12 C 0.300909820 0.745094970 0.509615620 C13 C 0.220980830 0.701421550 0.415498280 C14 C 0.184361450 0.670100750 0.568572550 C15 C 0.297687910 0.748913320 0.408373890 C16 C 0.262814130 0.718152080 0.569945470 C17 C 0.334638110 0.774875480 0.352436790 C18 C 0.377374860 0.792962440 0.497441760 C19 C 0.373816230 0.796514170 0.396833640 C20 C 0.341155420 0.767441150 0.552581390 N1 N 0.107971620 0.623259290 0.571440110 N2 N 0.258514030 0.727265540 0.365047540 O1 O 0.102147610 0.636556290 0.278178640 O2 O 0.264338020 0.713968730 0.658309000 H1 H 0.109508080 0.619658750 0.643757000 H2 H 0.179897570 0.683617400 0.290148880 H3 H 0.034385800 0.572756580 0.661830840 H4 H -0.041802210 0.540439960 0.405257330 H5 H -0.035592330 0.534038820 0.583478510 H6 H 0.024054290 0.586783160 0.306125820 H7 H 0.256977530 0.730866000 0.292730620 H8 H 0.186588070 0.666907300 0.646338750 H9 H 0.332099830 0.777768440 0.274656810 H10 H 0.408287820 0.810085240 0.531230310 H11 H 0.402077970 0.816486340 0.353009150 H12 H 0.342431340 0.763741860 0.630361820 C21 C 0.144385980 0.154566190 0.580774520 C22 C 0.065506340 0.105681110 0.573100550 C23 C 0.145437960 0.148736630 0.479017640 C24 C 0.182053740 0.181040840 0.632088390 C25 C 0.068733110 0.101131020 0.471870980 C26 C 0.103604430 0.132885970 0.633438330 C27 C 0.031781810 0.074888550 0.415926600 C28 C -0.010970210 0.058124550 0.560898040 C29 C -0.007405360 0.053799520 0.460302810 C30 C 0.025253540 0.083815070 0.616046420 C31 C 0.221956040 0.196148540 0.482761400 C32 C 0.300835700 0.245033490 0.490435350 C33 C 0.220904080 0.201977980 0.584518270 C34 C 0.184288310 0.169673970 0.431447510 C35 C 0.297608930 0.249583580 0.591664930 C36 C 0.262737620 0.217828840 0.430097560 C37 C 0.334560210 0.275825970 0.647609330 C38 C 0.377312240 0.292589860 0.502637880 C39 C 0.373747390 0.296914880 0.603233100 C40 C 0.341088490 0.266899340 0.447489490 N3 N 0.107913070 0.122334150 0.428563640 N4 N 0.258428990 0.228380530 0.634972250 O3 O 0.102079840 0.137591010 0.721793440 O4 O 0.264262210 0.213123470 0.341742460 H13 H 0.109429050 0.119001970 0.356243140 H14 H 0.179829800 0.184584440 0.709848560 H15 H 0.034323970 0.071429820 0.338156000 H16 H -0.041888930 0.041383200 0.594671090 H17 H -0.035671100 0.033713680 0.416471180 H18 H 0.023975640 0.088019510 0.693818750 H19 H 0.256912970 0.231712750 0.707292770 H20 H 0.186512240 0.166130370 0.353687340 H21 H 0.332018090 0.279284670 0.725379900 H22 H 0.408230980 0.309331080 0.468864810 H23 H 0.402013180 0.317000690 0.647064710 H24 H 0.342366410 0.262694980 0.369717150 #END data_-168.034_quin_opt_20_18338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 7.0594 _cell_length_b 31.8473 _cell_length_c 13.9459 _cell_angle_alpha 69.6295 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000219720 0.119270770 0.875501670 C2 C -0.026468170 0.041190650 0.873904260 C3 C -0.200266830 0.122423550 0.870121520 C4 C 0.106915970 0.155563840 0.878843220 C5 C -0.225595160 0.046494260 0.868538160 C6 C 0.098085630 0.077729150 0.877673740 C7 C -0.341317920 0.011003250 0.865007980 C8 C -0.061735160 -0.034419440 0.872178150 C9 C -0.259561520 -0.028792460 0.866838780 C10 C 0.052312230 0.000369300 0.875626120 C11 C -0.181677450 0.198230940 0.871594240 C12 C -0.154989580 0.276311080 0.873191580 C13 C 0.018809080 0.195078180 0.876974320 C14 C -0.288373740 0.161937890 0.868252720 C15 C 0.044137410 0.271007470 0.878557680 C16 C -0.279543400 0.239772580 0.869422200 C17 C 0.159860190 0.306498460 0.882087830 C18 C -0.119722580 0.351921170 0.874917580 C19 C 0.078103780 0.346294190 0.880256960 C20 C -0.233769970 0.317132440 0.871469610 N1 N -0.305245730 0.086258020 0.866790620 N2 N 0.123787940 0.231243730 0.880305250 O1 O 0.272077540 0.074384460 0.882345720 O2 O -0.453535300 0.243117300 0.864750050 H1 H -0.447627280 0.089243100 0.863157910 H2 H 0.259915480 0.151748140 0.882912070 H3 H -0.494289870 0.015140540 0.860885400 H4 H 0.000326400 -0.065791390 0.873544660 H5 H -0.350129030 -0.055922490 0.864112040 H6 H 0.205473230 -0.002512460 0.879751970 H7 H 0.266169540 0.228258610 0.883937990 H8 H -0.441373240 0.165753590 0.864183870 H9 H 0.312832110 0.302361220 0.886210370 H10 H -0.181784140 0.383293150 0.873551010 H11 H 0.168671260 0.373424280 0.882983670 H12 H -0.386930990 0.320014220 0.867343800 C21 C 0.610829390 1.416497380 0.375483650 C22 C 0.636700800 1.495257240 0.372672180 C23 C 0.811225760 1.415233520 0.369021180 C24 C 0.504571340 1.378976100 0.379918880 C25 C 0.835759520 1.491832070 0.366260600 C26 C 0.512597440 1.457336740 0.377638790 C27 C 0.951047730 1.528618730 0.361597110 C28 C 0.671172910 1.571592350 0.369717670 C29 C 0.868934870 1.567833330 0.363344500 C30 C 0.557551240 1.535536520 0.374279920 C31 C 0.793427100 1.338799570 0.371631770 C32 C 0.767555710 1.260039700 0.374443180 C33 C 0.593030740 1.340063420 0.378094180 C34 C 0.899685190 1.376320810 0.367196580 C35 C 0.568496990 1.263464870 0.380854750 C36 C 0.891659090 1.297960170 0.369476670 C37 C 0.453208750 1.226678240 0.385518210 C38 C 0.733083580 1.183704620 0.377397580 C39 C 0.535321620 1.187463640 0.383770750 C40 C 0.846705240 1.219760440 0.372835340 N3 N 0.915768050 1.452621470 0.364607910 N4 N 0.488488480 1.302675430 0.382507480 O3 O 0.338677750 1.459042530 0.383241790 O4 O 1.065578760 1.296254410 0.363873500 H13 H 1.058096910 1.450919360 0.360217090 H14 H 0.351625770 1.381364380 0.384794430 H15 H 1.103967870 1.525924430 0.356672250 H16 H 0.608828630 1.602532600 0.371004990 H17 H 0.959169510 1.595965120 0.359739670 H18 H 0.404454730 1.536971460 0.379226190 H19 H 0.346159580 1.304377590 0.386898340 H20 H 1.052630750 1.373932530 0.362321030 H21 H 0.300288650 1.229372500 0.390443040 H22 H 0.795427860 1.152764360 0.376110200 H23 H 0.445087010 1.159331810 0.387375550 H24 H 0.999801790 1.218325470 0.367889090 #END data_-168.034_quin_opt_20_25284__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 31.9474 _cell_length_b 7.0657 _cell_length_c 12.9876 _cell_angle_alpha 90.0 _cell_angle_beta 89.885 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306168580 0.727480310 0.125810770 C2 C 0.384245090 0.750234950 0.133261540 C3 C 0.304263650 0.927893340 0.131065960 C4 C 0.269286300 0.622721360 0.119695440 C5 C 0.380192050 0.949397150 0.138341920 C6 C 0.347015290 0.627650900 0.126691070 C7 C 0.416323480 1.063212610 0.144590070 C8 C 0.459899580 0.781682810 0.140659720 C9 C 0.455517480 0.979561950 0.145688690 C10 C 0.424483310 0.669505460 0.134547730 C11 C 0.228488500 0.913115140 0.123912200 C12 C 0.150411980 0.890360510 0.116461500 C13 C 0.230393420 0.712702120 0.118657080 C14 C 0.265370760 1.017874120 0.130027490 C15 C 0.154465020 0.691198310 0.111381120 C16 C 0.187641760 1.012944590 0.123031860 C17 C 0.118333620 0.577382820 0.105133000 C18 C 0.074757510 0.858912640 0.109063420 C19 C 0.079139600 0.661033490 0.104034450 C20 C 0.110173770 0.971089980 0.115175420 N1 N 0.341013170 1.030943000 0.137160800 N2 N 0.193643870 0.609652490 0.112562210 O1 O 0.349274400 0.453692450 0.122172870 O2 O 0.185382660 1.186903030 0.127550230 H1 H 0.338890990 1.173310940 0.140645820 H2 H 0.272149600 0.469707350 0.115827740 H3 H 0.413147150 1.216214760 0.148488460 H4 H 0.490813670 0.718125110 0.141604080 H5 H 0.483146120 1.068669280 0.150493760 H6 H 0.426407850 0.516377140 0.130552360 H7 H 0.195766090 0.467284510 0.109077150 H8 H 0.262507460 1.170888130 0.133895190 H9 H 0.121509900 0.424380720 0.101234640 H10 H 0.043843390 0.922470350 0.108119130 H11 H 0.051510910 0.571926210 0.099229410 H12 H 0.108249210 1.124218340 0.119170750 C21 C 0.360383870 1.232957700 0.880961420 C22 C 0.438470130 1.207462480 0.884188850 C23 C 0.358250920 1.032487060 0.877084540 C24 C 0.323602290 1.339070960 0.881265790 C25 C 0.434190640 1.008317140 0.880187980 C26 C 0.401362450 1.331422410 0.884756400 C27 C 0.470209660 0.893169280 0.879723650 C28 C 0.514121620 1.173355390 0.887214130 C29 C 0.509514660 0.975505040 0.883210010 C30 C 0.478816920 1.286838310 0.887651820 C31 C 0.282455180 1.049923910 0.873934220 C32 C 0.204368900 1.075419110 0.870706720 C33 C 0.284588110 1.250394540 0.877811030 C34 C 0.319236740 0.943810630 0.873629880 C35 C 0.208648390 1.274564460 0.874707590 C36 C 0.241476580 0.951459170 0.870139280 C37 C 0.172629410 1.389712340 0.875171890 C38 C 0.128717440 1.109526220 0.867681340 C39 C 0.133324390 1.307376570 0.871685450 C40 C 0.164022130 0.996043300 0.867243650 N3 N 0.394902520 0.928087720 0.876768950 N4 N 0.247936490 1.354793840 0.878126660 O3 O 0.403819510 1.505409980 0.888159590 O4 O 0.239019520 0.777471590 0.866735910 H13 H 0.392613710 0.785710810 0.874159390 H14 H 0.326640820 1.492079150 0.884270530 H15 H 0.466859360 0.740182240 0.876646160 H16 H 0.545120810 1.235874110 0.889905920 H17 H 0.537054310 0.885378400 0.882844540 H18 H 0.480915390 1.439994870 0.890657060 H19 H 0.250225340 1.497170800 0.880736250 H20 H 0.316198200 0.790802430 0.870625140 H21 H 0.175979660 1.542699340 0.878249350 H22 H 0.097718230 1.047007480 0.864989480 H23 H 0.105784700 1.397503160 0.872050900 H24 H 0.161923640 0.842886710 0.864238440 #END data_-168.026_quin_opt_15_12695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 8.0423 _cell_length_b 11.6268 _cell_length_c 59.4572 _cell_angle_alpha 86.9068 _cell_angle_beta 147.5788 _cell_angle_gamma 90.0986 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.068823620 0.963292230 0.856533600 C2 C -0.073982310 1.075615320 0.818837720 C3 C 0.051571530 0.864188920 0.859220590 C4 C -0.122502570 0.955324460 0.873533000 C5 C 0.046051030 0.973707750 0.822539180 C6 C -0.138403730 1.075629550 0.835828080 C7 C 0.105458510 0.976161180 0.806000790 C8 C -0.073147270 1.179968950 0.782421450 C9 C 0.046163990 1.078153750 0.786266930 C10 C -0.131827010 1.177850440 0.798616470 C11 C 0.061281860 0.751708100 0.895913410 C12 C 0.066440380 0.639384970 0.933609270 C13 C -0.059113460 0.850811370 0.893226410 C14 C 0.114960950 0.759675830 0.878914040 C15 C -0.053592960 0.741292540 0.929907820 C16 C 0.130862100 0.639370740 0.916618960 C17 C -0.113000570 0.738839150 0.946446180 C18 C 0.065605040 0.535031340 0.970025500 C19 C -0.053706220 0.636846530 0.966180020 C20 C 0.124284780 0.537149840 0.953830480 N1 N 0.104156440 0.872756020 0.842256980 N2 N -0.111698240 0.842244220 0.910190040 O1 O -0.243025540 1.162609870 0.833205370 O2 O 0.235483430 0.552390360 0.919241600 H1 H 0.190365320 0.801193890 0.844604840 H2 H -0.214820910 1.033206840 0.870789920 H3 H 0.197683950 0.897773670 0.808874410 H4 H -0.118500470 1.259250550 0.766873250 H5 H 0.092913120 1.079042690 0.773649280 H6 H -0.223871110 1.254318080 0.796343490 H7 H -0.197907080 0.913806440 0.907842170 H8 H 0.207279280 0.681793450 0.881657110 H9 H -0.205226060 0.817226560 0.943572560 H10 H 0.110958060 0.455749680 0.985573680 H11 H -0.100455400 0.635957500 0.978797680 H12 H 0.216329000 0.460682160 0.956103490 C21 C 0.582351190 0.396794440 0.643748270 C22 C 0.587280790 0.487979600 0.681454150 C23 C 0.457636780 0.299502970 0.640472060 C24 C 0.638162390 0.398216470 0.627019710 C25 C 0.462947100 0.388451660 0.677164990 C26 C 0.654215890 0.497351500 0.664786490 C27 C 0.401210790 0.381788010 0.693405290 C28 C 0.586022840 0.571927330 0.717852630 C29 C 0.462437530 0.472570680 0.713422870 C30 C 0.646998030 0.578735460 0.701951560 C31 C 0.447993680 0.207609040 0.603748220 C32 C 0.443064250 0.116423820 0.566042350 C33 C 0.572708270 0.304900450 0.607024450 C34 C 0.392182350 0.206186980 0.620476750 C35 C 0.567397940 0.215951760 0.570331520 C36 C 0.376128860 0.107051950 0.582709980 C37 C 0.629134380 0.222615440 0.554091240 C38 C 0.444322500 0.032476060 0.529643920 C39 C 0.567907810 0.131832710 0.534073680 C40 C 0.383347310 0.025667930 0.545544990 N3 N 0.402955300 0.298697690 0.657169680 N4 N 0.627389620 0.305705700 0.590326800 O3 O 0.762589010 0.582596060 0.667921250 O4 O 0.267756210 0.021807310 0.579575270 H13 H 0.313678750 0.228669720 0.654402630 H14 H 0.733782790 0.474327030 0.630214030 H15 H 0.305681470 0.305245470 0.690080110 H16 H 0.632847740 0.642380250 0.733617490 H17 H 0.413863440 0.466507430 0.725806520 H18 H 0.742344260 0.653695240 0.704675230 H19 H 0.716666120 0.375733760 0.593093860 H20 H 0.296561950 0.130076420 0.617282430 H21 H 0.724663750 0.299157890 0.557416410 H22 H 0.397497780 -0.037976920 0.513879080 H23 H 0.616481950 0.137895870 0.521690020 H24 H 0.288000960 -0.049291880 0.542821290 #END data_-168.009_quin_opt_5_10052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.4254 _cell_length_b 7.0973 _cell_length_c 11.5952 _cell_angle_alpha 90.0 _cell_angle_beta 101.0861 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067251740 1.281278520 -0.087138470 C2 C -0.045123600 1.284627440 -0.247302240 C3 C 0.066176620 1.481192630 -0.088033200 C4 C 0.122101160 1.186136500 -0.009190170 C5 C -0.043076510 1.483832100 -0.243813790 C6 C 0.010585310 1.171837870 -0.168264330 C7 C -0.097039710 1.588168000 -0.320405660 C8 C -0.154221320 1.297218920 -0.402660540 C9 C -0.151673300 1.495229200 -0.398478550 C10 C -0.101303060 1.194339240 -0.327593680 C11 C 0.175053400 1.485201450 0.067332870 C12 C 0.287428790 1.481852550 0.227496610 C13 C 0.176128570 1.285287360 0.068227570 C14 C 0.120204010 1.580343500 -0.010615350 C15 C 0.285381700 1.282647890 0.224008170 C16 C 0.231719860 1.594642130 0.148458810 C17 C 0.339344870 1.178311960 0.300599950 C18 C 0.396526530 1.469261070 0.382854810 C19 C 0.393978510 1.271250780 0.378672820 C20 C 0.343608280 1.572140750 0.307787940 N1 N 0.011564760 1.574670000 -0.165699650 N2 N 0.230740450 1.191810030 0.145894110 O1 O 0.010646370 0.998161900 -0.168717930 O2 O 0.231658870 1.768318120 0.148912280 H1 H 0.011832200 1.716856450 -0.164616060 H2 H 0.120910370 1.033157230 -0.011404710 H3 H -0.095376850 1.741218340 -0.317598430 H4 H -0.197354440 1.226324690 -0.464308080 H5 H -0.192988200 1.577075000 -0.457072230 H6 H -0.101162440 1.041474200 -0.327851770 H7 H 0.230472940 1.049623520 0.144810460 H8 H 0.121394800 1.733322770 -0.008400810 H9 H 0.337682090 1.025261680 0.297792770 H10 H 0.439659710 1.540155320 0.444502320 H11 H 0.435293480 1.189405040 0.437266560 H12 H 0.343467680 1.725005820 0.308046120 #END data_-168.006_quin_opt_20_21513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 7.1813 _cell_length_b 14.0539 _cell_length_c 31.226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116605040 0.233271930 0.851710360 C2 C 0.016780160 0.231936610 0.928460450 C3 C 0.114714010 0.132317650 0.852330940 C4 C 0.165695480 0.281145420 0.814281330 C5 C 0.017729450 0.131330740 0.926968030 C6 C 0.066794720 0.288719510 0.890477700 C7 C -0.030680000 0.078811460 0.963767750 C8 C -0.080279750 0.225923340 1.002936050 C9 C -0.078863510 0.125919050 1.001107060 C10 C -0.032765520 0.277710540 0.966861010 C11 C 0.211233800 0.129948310 0.777917520 C12 C 0.311058820 0.131283620 0.701167420 C13 C 0.213124980 0.230902580 0.777296930 C14 C 0.162143340 0.082074800 0.815346520 C15 C 0.310109530 0.231889490 0.702659850 C16 C 0.261044100 0.074500710 0.739150150 C17 C 0.358519010 0.284408780 0.665860150 C18 C 0.408118900 0.137296890 0.626691850 C19 C 0.406702660 0.237301180 0.628520840 C20 C 0.360604660 0.085509690 0.662766890 N1 N 0.065893110 0.085284080 0.889613790 N2 N 0.261945840 0.277936130 0.740014050 O1 O 0.067649040 0.376426600 0.890530870 O2 O 0.260190080 -0.013206380 0.739097010 H1 H 0.065219300 0.013478250 0.889277110 H2 H 0.165383080 0.358404550 0.815190260 H3 H -0.029869330 0.001514980 0.962559990 H4 H -0.118315360 0.261861900 1.032418960 H5 H -0.115974810 0.084717330 1.029268590 H6 H -0.031953490 0.354907740 0.966843380 H7 H 0.262619540 0.349741990 0.740350780 H8 H 0.162455730 0.004815680 0.814437590 H9 H 0.357708450 0.361705240 0.667067880 H10 H 0.446154640 0.101358330 0.597208930 H11 H 0.443814060 0.278502870 0.600359270 H12 H 0.359792600 0.008312470 0.662784490 C21 C 0.116605040 0.669345540 0.148289640 C22 C 0.016780160 0.670680850 0.071539550 C23 C 0.114714010 0.770299820 0.147669060 C24 C 0.165695480 0.621472040 0.185718670 C25 C 0.017729450 0.771286730 0.073031970 C26 C 0.066794720 0.613897960 0.109522300 C27 C -0.030680000 0.823806000 0.036232250 C28 C -0.080279750 0.676694120 -0.002936050 C29 C -0.078863510 0.776698410 -0.001107070 C30 C -0.032765520 0.624906930 0.033138990 C31 C 0.211233800 0.772669160 0.222082480 C32 C 0.311058820 0.771333850 0.298832580 C33 C 0.213124980 0.671714890 0.222703070 C34 C 0.162143340 0.820542670 0.184653480 C35 C 0.310109530 0.670727980 0.297340150 C36 C 0.261044100 0.828116750 0.260849850 C37 C 0.358519010 0.618208690 0.334139850 C38 C 0.408118900 0.765320580 0.373308150 C39 C 0.406702660 0.665316290 0.371479160 C40 C 0.360604660 0.817107780 0.337233110 N3 N 0.065893110 0.817333390 0.110386210 N4 N 0.261945840 0.624681340 0.259985950 O3 O 0.067649040 0.526190870 0.109469130 O4 O 0.260190080 0.915823850 0.260902990 H13 H 0.065219300 0.889139220 0.110722890 H14 H 0.165383080 0.544212920 0.184809740 H15 H -0.029869330 0.901102490 0.037440000 H16 H -0.118315360 0.640755570 -0.032418970 H17 H -0.115974810 0.817900140 -0.029268590 H18 H -0.031953490 0.547709730 0.033156620 H19 H 0.262619540 0.552875480 0.259649220 H20 H 0.162455730 0.897801790 0.185562410 H21 H 0.357708450 0.540912230 0.332932120 H22 H 0.446154640 0.801259140 0.402791070 H23 H 0.443814060 0.624114600 0.399640730 H24 H 0.359792600 0.894304990 0.337215510 #END data_-167.993_quin_opt_5_11480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 26.6996 _cell_length_b 7.0973 _cell_length_c 11.5963 _cell_angle_alpha 90.0002 _cell_angle_beta 42.6268 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123222060 0.537239800 0.752111070 C2 C 0.010844800 0.533710810 0.816676050 C3 C 0.122168090 0.337323940 0.753391910 C4 C 0.178106290 0.632468940 0.720190060 C5 C 0.012873650 0.334510110 0.816248400 C6 C 0.066538560 0.646589740 0.784309560 C7 C -0.041084520 0.230087820 0.847604580 C8 C -0.098190460 0.520943350 0.879248280 C9 C -0.095670920 0.322938020 0.878551370 C10 C -0.045301550 0.623908200 0.848551460 C11 C 0.231148070 0.333487760 0.690637830 C12 C 0.343525320 0.337016730 0.626072940 C13 C 0.232202030 0.533403600 0.689357090 C14 C 0.176263890 0.238258590 0.722558750 C15 C 0.341496470 0.536217430 0.626500590 C16 C 0.287831620 0.224137790 0.658439260 C17 C 0.395454580 0.640639760 0.595144500 C18 C 0.452560520 0.349784200 0.563500900 C19 C 0.450040980 0.547789530 0.564197800 C20 C 0.399671610 0.246819350 0.594197710 N1 N 0.067489990 0.243760420 0.785240310 N2 N 0.286880180 0.626967090 0.657508600 O1 O 0.066589350 0.820265690 0.783680260 O2 O 0.287780760 0.050461820 0.659068830 H1 H 0.067923700 0.101571610 0.785222740 H2 H 0.176881490 0.785446650 0.720406060 H3 H -0.039436490 0.077040680 0.847226090 H4 H -0.141296420 0.591767820 0.903711920 H5 H -0.136957610 0.241025630 0.902510970 H6 H -0.045159440 0.776773160 0.847924310 H7 H 0.286446430 0.769155960 0.657526150 H8 H 0.177488690 0.085280880 0.722342760 H9 H 0.393806600 0.793686840 0.595523010 H10 H 0.495666470 0.278959710 0.539037350 H11 H 0.491327710 0.629701860 0.540238230 H12 H 0.399529550 0.093954350 0.594824780 C21 C 0.488849970 1.037239820 0.195033280 C22 C 0.601227230 1.033710300 0.130468300 C23 C 0.489903960 0.837323940 0.193752580 C24 C 0.433965730 1.132469220 0.226954220 C25 C 0.599198410 0.834509610 0.130896080 C26 C 0.545533460 1.146589500 0.162834720 C27 C 0.653156590 0.730087050 0.099539980 C28 C 0.710262500 1.020942330 0.067896080 C29 C 0.707742980 0.822937000 0.068593120 C30 C 0.657373580 1.123907430 0.098592820 C31 C 0.380923990 0.833488280 0.256506670 C32 C 0.268546730 0.837017780 0.321071550 C33 C 0.379870000 1.033404130 0.257787270 C34 C 0.435808170 0.738258850 0.224585800 C35 C 0.270575560 1.036218470 0.320643770 C36 C 0.324240440 0.724138570 0.288705310 C37 C 0.216617430 1.140641060 0.351999790 C38 C 0.159511530 0.849785760 0.383643590 C39 C 0.162031050 1.047791090 0.382946550 C40 C 0.212400450 0.746820660 0.352946850 N3 N 0.544582070 0.743760160 0.161904240 N4 N 0.325191840 1.126967880 0.289635690 O3 O 0.545482650 1.320265460 0.163463900 O4 O 0.324291320 0.550462600 0.288075860 H13 H 0.544148380 0.601571350 0.161921900 H14 H 0.435190510 1.285446930 0.226738120 H15 H 0.651508570 0.577039920 0.099918570 H16 H 0.753368450 1.091766600 0.043432380 H17 H 0.749029680 0.741024420 0.044633580 H18 H 0.657231450 1.276772400 0.099219870 H19 H 0.325625580 1.269156750 0.289618050 H20 H 0.434583390 0.585281140 0.224801910 H21 H 0.218265400 1.293688140 0.351621180 H22 H 0.116405590 0.778961470 0.408107190 H23 H 0.120744310 1.129703610 0.406906070 H24 H 0.212542520 0.593955650 0.352319880 #END data_-167.993_quin_opt_5_9614__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 15.6123 _cell_length_b 7.0813 _cell_length_c 14.0125 _cell_angle_alpha 75.8037 _cell_angle_beta 96.53 _cell_angle_gamma 89.7617 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067474710 0.093215760 0.409797440 C2 C 0.221064000 0.083363720 0.485231690 C3 C 0.077665880 -0.106093290 0.409977200 C4 C -0.011613740 0.191194210 0.373263420 C5 C 0.226999410 -0.115034290 0.483289160 C6 C 0.140078860 0.199008680 0.448134160 C7 C 0.305241030 -0.222147200 0.519231020 C8 C 0.370519360 0.064453050 0.558485670 C9 C 0.375728530 -0.132719640 0.556202860 C10 C 0.293791950 0.170068290 0.523223930 C11 C -0.070923380 -0.103835870 0.336943560 C12 C -0.224512670 -0.093983820 0.261509230 C13 C -0.081114550 0.095473190 0.336763720 C14 C 0.008165010 -0.201814370 0.373477580 C15 C -0.230448090 0.104414190 0.263451760 C16 C -0.143527590 -0.209628840 0.298606840 C17 C -0.308689650 0.211527150 0.227509890 C18 C -0.373967980 -0.075073080 0.188255170 C19 C -0.379177150 0.122099600 0.190537990 C20 C -0.297240570 -0.180688320 0.223516910 N1 N 0.156387820 -0.202380630 0.446333930 N2 N -0.159836560 0.191760480 0.300407000 O1 O 0.132409300 0.372103670 0.448569850 O2 O -0.135857990 -0.382723750 0.298171000 H1 H 0.162079340 -0.344165100 0.445876830 H2 H -0.016645590 0.343604120 0.374464930 H3 H 0.309679070 -0.374572090 0.517677520 H4 H 0.426287460 0.132589480 0.587660760 H5 H 0.435693470 -0.216699070 0.583732310 H6 H 0.286912510 0.322420850 0.523556600 H7 H -0.165528000 0.333544990 0.300864170 H8 H 0.013196860 -0.354224280 0.372276070 H9 H -0.313127750 0.363952010 0.229063330 H10 H -0.429736100 -0.143209500 0.159080010 H11 H -0.439142160 0.206079000 0.163008470 H12 H -0.290361190 -0.333040940 0.223184240 C21 C 0.905200910 0.378224780 0.834829720 C22 C 0.751551860 0.443246330 0.759450880 C23 C 0.895247040 0.179080990 0.834944440 C24 C 0.984207240 0.439945510 0.871199160 C25 C 0.745854680 0.242908360 0.761685450 C26 C 0.832434370 0.522076930 0.796357520 C27 C 0.667706620 0.171463560 0.725921280 C28 C 0.602049590 0.497042540 0.686264410 C29 C 0.597077520 0.297592540 0.688837300 C30 C 0.678684580 0.567665410 0.721351090 C31 C 1.043902820 0.108843900 0.907935020 C32 C 1.197551880 0.043822290 0.983313940 C33 C 1.053856690 0.307987630 0.907820380 C34 C 0.964896550 0.047123120 0.871565580 C35 C 1.203249060 0.244160260 0.981079360 C36 C 1.116669410 -0.035008300 0.946407220 C37 C 1.281397060 0.315605100 1.016843550 C38 C 1.347054100 -0.009973930 1.056500490 C39 C 1.352026170 0.189476070 1.053927600 C40 C 1.270419100 -0.080596810 1.021413810 N3 N 0.816605370 0.118876500 0.798749740 N4 N 1.132498420 0.368192080 0.944015070 O3 O 0.839897280 0.695615550 0.795666390 O4 O 1.109206470 -0.208546990 0.947098510 H13 H 0.811083200 -0.023375850 0.799415770 H14 H 0.989056360 0.593558650 0.869773220 H15 H 0.663451670 0.017487620 0.727699120 H16 H 0.546172640 0.594140830 0.657004440 H17 H 0.537186540 0.240931980 0.661446760 H18 H 0.685382180 0.720357680 0.720793540 H19 H 1.138020520 0.510444530 0.943348980 H20 H 0.960047420 -0.106490010 0.872991520 H21 H 1.285652080 0.469580940 1.015065770 H22 H 1.402931050 -0.107072280 1.085760530 H23 H 1.411917210 0.246136520 1.081318200 H24 H 1.263721560 -0.233289110 1.021971350 #END data_-167.962_quin_opt_62_19356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 11.2511 _cell_length_b 37.3227 _cell_length_c 7.0724 _cell_angle_alpha 90.7512 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223189790 0.113542940 -0.036134090 C2 C 0.042314830 0.152155010 -0.061785880 C3 C 0.208454980 0.114058070 0.163147010 C4 C 0.317557460 0.094606170 -0.116955170 C5 C 0.032644970 0.151617050 0.137592950 C6 C 0.139211740 0.132934670 -0.160000940 C7 C -0.060895620 0.170236170 0.227819870 C8 C -0.133891430 0.189615330 -0.077366430 C9 C -0.142678410 0.188909560 0.120949490 C10 C -0.042125780 0.171368780 -0.166409120 C11 C 0.383228240 0.076601970 0.195239890 C12 C 0.564103280 0.037989910 0.220891710 C13 C 0.397963130 0.076086850 -0.004041180 C14 C 0.288860610 0.095538720 0.276061000 C15 C 0.573773130 0.038527870 0.021512880 C16 C 0.467206330 0.057210210 0.319106770 C17 C 0.667313690 0.019908770 -0.068714070 C18 C 0.740309580 0.000529620 0.236472250 C19 C 0.749096560 0.001235400 0.038156340 C20 C 0.648543930 0.018776170 0.325514950 N1 N 0.114577090 0.132927990 0.242367940 N2 N 0.491841060 0.057216900 -0.083262070 O1 O 0.150609380 0.132782920 -0.333352280 O2 O 0.455808810 0.057362010 0.492458150 H1 H 0.105758410 0.132862460 0.384369180 H2 H 0.325595730 0.094912850 -0.269969400 H3 H -0.068180260 0.169792320 0.381027270 H4 H -0.198620340 0.204365040 -0.159263930 H5 H -0.214421770 0.203153680 0.191989570 H6 H -0.031954060 0.171199980 -0.318966100 H7 H 0.500659630 0.057282440 -0.225263380 H8 H 0.280822340 0.095232030 0.429075240 H9 H 0.674598450 0.020352610 -0.221921400 H10 H 0.805038570 -0.014220070 0.318369800 H11 H 0.820840030 -0.013008740 -0.032883670 H12 H 0.638372250 0.018944950 0.478071970 C21 C 1.056824170 0.672188060 1.080182370 C22 C 1.237638700 0.710892350 1.057189330 C23 C 1.051707250 0.671123380 0.879714640 C24 C 0.971772870 0.653945750 1.185085930 C25 C 1.227519500 0.708776870 0.857975860 C26 C 1.151808460 0.692505120 1.179920350 C27 C 1.310828710 0.726627900 0.744018560 C28 C 1.412859030 0.748368350 1.025512960 C29 C 1.401974300 0.746093980 0.827583060 C30 C 1.331182520 0.730879490 1.137827480 C31 C 0.876272730 0.633520590 0.894730470 C32 C 0.695458130 0.594816310 0.917723500 C33 C 0.881389570 0.634585280 1.095198180 C34 C 0.961323990 0.651762870 0.789826890 C35 C 0.705577320 0.596931780 1.116936960 C36 C 0.781288400 0.613203510 0.794992470 C37 C 0.622268150 0.579080780 1.230894300 C38 C 0.520237760 0.557340350 0.949399880 C39 C 0.531122480 0.559614710 1.147329780 C40 C 0.601914260 0.574829210 0.837085360 N3 N 1.136433350 0.689311740 0.776518650 N4 N 0.796663440 0.616396900 1.198394150 O3 O 1.157659230 0.693726760 1.353925160 O4 O 0.775437520 0.611981910 0.620987650 H13 H 1.131131080 0.688121530 0.634126850 H14 H 0.978930420 0.655463480 1.338136030 H15 H 1.302909070 0.724971940 0.590977150 H16 H 1.484733410 0.763724270 1.089001110 H17 H 1.465689380 0.759734500 0.738368680 H18 H 1.336192250 0.731919420 1.290997690 H19 H 0.801965820 0.617587120 1.340785990 H20 H 0.954166450 0.650245150 0.636776790 H21 H 0.630187680 0.580736730 1.383935660 H22 H 0.448363300 0.541984440 0.885911710 H23 H 0.467407290 0.545974180 1.236544110 H24 H 0.596904490 0.573789250 0.683915120 #END data_-167.960_quin_opt_14_3395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0606 _cell_length_b 16.271 _cell_length_c 14.0236 _cell_angle_alpha 90.0 _cell_angle_beta 113.1222 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355222450 1.085565780 0.871360180 C2 C 0.382408680 1.238869670 0.871848990 C3 C 0.161288100 1.094161890 0.878573980 C4 C 0.432746260 1.007374750 0.867696510 C5 C 0.188366010 1.243210990 0.879074250 C6 C 0.476903880 1.158910010 0.867603770 C7 C 0.101622380 1.320495710 0.883019960 C8 C 0.399650080 1.387992650 0.872584390 C9 C 0.206644480 1.391615340 0.879777080 C10 C 0.485291870 1.312200760 0.868723960 C11 C 0.127778210 0.945821700 0.878241260 C12 C 0.100592010 0.792517790 0.877752510 C13 C 0.321712590 0.937225570 0.871027530 C14 C 0.050254320 1.024012680 0.881904880 C15 C 0.294634680 0.788176470 0.870527260 C16 C 0.006096700 0.872477430 0.881997630 C17 C 0.381378390 0.710891800 0.866581580 C18 C 0.083350720 0.643394840 0.877017220 C19 C 0.276356320 0.639772140 0.869824530 C20 C -0.002291070 0.719186720 0.880877650 N1 N 0.085355450 1.171990800 0.882214340 N2 N 0.397645160 0.859396610 0.867387130 O1 O 0.645611460 1.152626600 0.861329870 O2 O -0.162610730 0.878760830 0.888271700 H1 H -0.053042440 1.176595830 0.887160170 H2 H 0.581716820 1.003553480 0.862204280 H3 H -0.047485370 1.323708950 0.888571860 H4 H 0.480167300 1.444236940 0.870126030 H5 H 0.138293920 1.450839290 0.882839840 H6 H 0.633747450 1.306544750 0.863188930 H7 H 0.536043090 0.854791660 0.862441270 H8 H -0.098716240 1.027833960 0.887397120 H9 H 0.530486100 0.707678480 0.861029710 H10 H 0.002833540 0.587150520 0.879475650 H11 H 0.344706840 0.580548110 0.866761800 H12 H -0.150746730 0.724842680 0.886412650 #END data_-167.958_quin_opt_20_9954 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 17.8099 _cell_length_b 8.1663 _cell_length_c 22.9987 _cell_angle_alpha 80.7312 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234069170 0.575080130 0.712109300 C2 C 0.153042660 0.463443300 0.638722490 C3 C 0.261851460 0.412134490 0.730548200 C4 C 0.260301750 0.705332790 0.738968470 C5 C 0.182948690 0.304066850 0.659146610 C6 C 0.177329130 0.608782460 0.664461910 C7 C 0.158711310 0.167258680 0.633743920 C8 C 0.075777290 0.347549210 0.568362050 C9 C 0.105865860 0.189617440 0.589001720 C10 C 0.099440360 0.482145510 0.593222100 C11 C 0.341492380 0.514502370 0.802331370 C12 C 0.422518870 0.626139180 0.875718220 C13 C 0.313710070 0.677448000 0.783892510 C14 C 0.315259850 0.384249740 0.775472220 C15 C 0.392612840 0.785515640 0.855294100 C16 C 0.398232470 0.480800060 0.849978780 C17 C 0.416850170 0.922323790 0.880696780 C18 C 0.499784170 0.742033240 0.946078690 C19 C 0.469695600 0.899965010 0.925439020 C20 C 0.476121100 0.607436950 0.921218650 N1 N 0.235522050 0.283435080 0.703689640 N2 N 0.340039530 0.806147430 0.810751090 O1 O 0.152568160 0.749502370 0.647869390 O2 O 0.422993350 0.340080100 0.866571360 H1 H 0.256181820 0.168664130 0.717460730 H2 H 0.237563870 0.828056880 0.723540290 H3 H 0.181752820 0.044895270 0.649495100 H4 H 0.034399980 0.363183970 0.533277120 H5 H 0.087614330 0.083303510 0.569738030 H6 H 0.077719950 0.606096160 0.578673370 H7 H 0.319379730 0.920918380 0.796979950 H8 H 0.337997730 0.261525650 0.790900400 H9 H 0.393808690 1.044687210 0.864945660 H10 H 0.541161470 0.726398460 0.981163670 H11 H 0.487947160 1.006278950 0.944702770 H12 H 0.497841560 0.483486320 0.935767390 C21 C 0.095434040 0.160080740 0.806917920 C22 C 0.176359930 -0.022475960 0.879091400 C23 C 0.067980250 0.015827160 0.786897010 C24 C 0.069096350 0.315880760 0.781385820 C25 C 0.146784270 -0.161244090 0.857123650 C26 C 0.151940160 0.147252060 0.854826570 C27 C 0.171142670 -0.322152300 0.881136570 C28 C 0.253542910 -0.206325240 0.948200790 C29 C 0.223783220 -0.343445420 0.926032120 C30 C 0.229760270 -0.048146800 0.924707930 C31 C -0.011551410 0.187595680 0.716232850 C32 C -0.092477280 0.370152400 0.644059320 C33 C 0.015902390 0.331849290 0.736253720 C34 C 0.014786230 0.031795690 0.741764930 C35 C -0.062901620 0.508920540 0.666027080 C36 C -0.068057590 0.200424390 0.668324180 C37 C -0.087259970 0.669828710 0.642014170 C38 C -0.169660190 0.554001670 0.574949900 C39 C -0.139900500 0.691121850 0.597118570 C40 C -0.145877550 0.395823230 0.598442760 N3 N 0.094412310 -0.138425900 0.812443950 N4 N -0.010529710 0.486102380 0.710706750 O3 O 0.176414900 0.271178590 0.872784280 O4 O -0.092532230 0.076497880 0.650366400 H13 H 0.073986890 -0.239269430 0.797559240 H14 H 0.091580970 0.423027210 0.798003250 H15 H 0.148355060 -0.428624980 0.864200360 H16 H 0.294762560 -0.224911680 0.983387260 H17 H 0.242130610 -0.468023640 0.944216460 H18 H 0.251228800 0.061076360 0.940459230 H19 H 0.009895730 0.586945850 0.725591520 H20 H -0.007698400 -0.075350760 0.725147500 H21 H -0.064472400 0.776301450 0.658950330 H22 H -0.210879830 0.572588130 0.539763390 H23 H -0.158247920 0.815700130 0.578934180 H24 H -0.167346140 0.286600110 0.582691450 #END data_-167.945_quin_opt_15_15693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.4737 _cell_length_b 13.0537 _cell_length_c 7.0694 _cell_angle_alpha 90.0 _cell_angle_beta 62.9744 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209985930 0.876740960 0.023003600 C2 C 0.133100110 0.876498670 0.184550180 C3 C 0.211276500 0.872483120 -0.180504170 C4 C 0.246580360 0.878901970 0.040044420 C5 C 0.136507110 0.872213940 -0.022780920 C6 C 0.170087470 0.878979600 0.218473200 C7 C 0.100625800 0.869904650 -0.050586810 C8 C 0.058573180 0.876139770 0.331750510 C9 C 0.062307490 0.871869220 0.124917650 C10 C 0.093745620 0.878387440 0.359616920 C11 C 0.285876640 0.872682820 -0.344545990 C12 C 0.362762480 0.872925050 -0.506092610 C13 C 0.284586080 0.876940590 -0.141038260 C14 C 0.249282240 0.870521840 -0.361586900 C15 C 0.359355470 0.877209770 -0.298761510 C16 C 0.325775120 0.870444210 -0.540015680 C17 C 0.395236760 0.879519030 -0.270955530 C18 C 0.437289390 0.873283840 -0.653292890 C19 C 0.433555080 0.877554390 -0.446460050 C20 C 0.402116950 0.871036170 -0.681159310 N1 N 0.174817080 0.870320810 -0.196160070 N2 N 0.321045530 0.879102940 -0.125382460 O1 O 0.168371540 0.882686930 0.396546050 O2 O 0.327491060 0.866736720 -0.718088540 H1 H 0.176493280 0.867473530 -0.342543290 H2 H 0.244208470 0.882136010 0.198744500 H3 H 0.103304790 0.866611830 -0.210012300 H4 H 0.028342540 0.877625690 0.467774600 H5 H 0.034864500 0.870088030 0.101593300 H6 H 0.092298380 0.881663150 0.516215690 H7 H 0.319369290 0.881950250 0.021000910 H8 H 0.251654130 0.867287810 -0.520286970 H9 H 0.392557810 0.882811810 -0.111530180 H10 H 0.467520050 0.871797860 -0.789317030 H11 H 0.460998110 0.879335550 -0.423135830 H12 H 0.403564220 0.867760490 -0.837758170 #END data_-167.904_quin_opt_60_3194__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 16.2718 _cell_length_b 15.5209 _cell_length_c 14.1215 _cell_angle_alpha 56.2042 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.915047740 0.371111370 1.056493770 C2 C 0.761751090 0.371374580 1.069740310 C3 C 0.906442870 0.378323530 0.952307020 C4 C 0.993239930 0.367662610 1.098795370 C5 C 0.757400330 0.378509990 0.965536070 C6 C 0.841712010 0.367230530 1.121172300 C7 C 0.680114490 0.382335810 0.918289700 C8 C 0.612635560 0.372042940 1.077679630 C9 C 0.609003310 0.379122500 0.974039290 C10 C 0.688428250 0.368241660 1.124323400 C11 C 1.054777050 0.378450700 0.935613760 C12 C 1.208073720 0.378187420 0.922367240 C13 C 1.063381930 0.371238470 1.039800530 C14 C 0.976584900 0.381899490 0.893312110 C15 C 1.212424480 0.371052010 1.026571470 C16 C 1.128112820 0.382331580 0.870935180 C17 C 1.289710270 0.367226150 1.073817890 C18 C 1.357189220 0.377518950 0.914427980 C19 C 1.360821470 0.370439390 1.018068320 C20 C 1.281396530 0.381320230 0.867784220 N1 N 0.828612450 0.381674470 0.910865380 N2 N 1.141212410 0.367887570 1.081242130 O1 O 0.848003190 0.360975790 1.211795380 O2 O 1.121821650 0.388586140 0.780312190 H1 H 0.824003110 0.386983980 0.836515290 H2 H 0.997067800 0.362124920 1.178803360 H3 H 0.676893980 0.387816900 0.838217430 H4 H 0.556397700 0.369583110 1.120406770 H5 H 0.549778730 0.382151420 0.936823730 H6 H 0.694091230 0.362748900 1.204068140 H7 H 1.145821670 0.362578080 1.155592240 H8 H 0.972757030 0.387437180 0.813304120 H9 H 1.292930860 0.361745030 1.153890140 H10 H 1.413427110 0.379978710 0.871700870 H11 H 1.420046130 0.367410440 1.055283860 H12 H 1.275733600 0.386813030 0.788039430 C21 C 0.054746090 0.378322110 0.435690850 C22 C 0.208043120 0.378102210 0.422423120 C23 C 0.063349780 0.371141800 0.539860180 C24 C -0.023445230 0.381840010 0.393349720 C25 C 0.212392240 0.370902910 0.526662680 C26 C 0.128082610 0.382196940 0.371016930 C27 C 0.289677610 0.367102220 0.573896560 C28 C 0.357159730 0.377629240 0.414378620 C29 C 0.360790220 0.370461150 0.518067880 C30 C 0.281367220 0.381347390 0.367779390 C31 C -0.084983630 0.371214980 0.556440270 C32 C -0.238280700 0.371434810 0.569708050 C33 C -0.093587350 0.378395220 0.452271000 C34 C -0.006792360 0.367697110 0.598781410 C35 C -0.242629810 0.378634110 0.465468490 C36 C -0.158320210 0.367340190 0.621114200 C37 C -0.319915130 0.382434770 0.418234610 C38 C -0.387397280 0.371907680 0.577752600 C39 C -0.391027770 0.379075770 0.474063350 C40 C -0.311604770 0.368189520 0.624351840 N3 N 0.141178960 0.367646410 0.581382890 N4 N -0.171416590 0.381890640 0.410748290 O3 O 0.121792550 0.388443820 0.280398080 O4 O -0.152030150 0.361093130 0.711733150 H13 H 0.145789250 0.362721750 0.655520720 H14 H -0.027272410 0.387311450 0.313378200 H15 H 0.292896850 0.361570050 0.653997070 H16 H 0.413398580 0.380179600 0.371602540 H17 H 0.420014710 0.367509680 0.555241760 H18 H 0.275705340 0.386858430 0.288024460 H19 H -0.176026800 0.386815350 0.336610400 H20 H -0.002965190 0.362225670 0.678752920 H21 H -0.323134450 0.387966900 0.338134160 H22 H -0.443636160 0.369357240 0.620528740 H23 H -0.450252330 0.382027200 0.436889530 H24 H -0.305942940 0.362678520 0.704106770 #END data_-167.896_quin_opt_61_4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 6.9725 _cell_length_b 65.1878 _cell_length_c 7.0668 _cell_angle_alpha 68.2165 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224811090 0.364224530 1.171767730 C2 C 0.339121980 0.325171130 1.331592600 C3 C 0.224664730 0.365469100 1.368022450 C4 C 0.169667000 0.382540310 1.002619540 C5 C 0.335740520 0.327485710 1.522845750 C6 C 0.283136040 0.343630660 1.144102890 C7 C 0.389988020 0.309562480 1.699677000 C8 C 0.450142090 0.287348590 1.495791710 C9 C 0.446242210 0.289825120 1.685193530 C10 C 0.396909620 0.304913970 1.321859420 C11 C 0.114028390 0.403391070 1.220138930 C12 C -0.000282640 0.442444470 1.060314080 C13 C 0.114174610 0.402146500 1.023884230 C14 C 0.169172500 0.385075300 1.389287100 C15 C 0.003098810 0.440129890 0.869060930 C16 C 0.055703470 0.423984960 1.247803750 C17 C -0.051148710 0.458053110 0.692229700 C18 C -0.111302920 0.480267000 0.896115010 C19 C -0.107403040 0.477790470 0.706713190 C20 C -0.058070450 0.462701620 1.070047300 N1 N 0.279527500 0.347214470 1.535249280 N2 N 0.059311870 0.420401150 0.856657360 O1 O 0.284164320 0.342247920 0.974814090 O2 O 0.054674880 0.425367690 1.417092600 H1 H 0.278614990 0.348497220 1.673243560 H2 H 0.171799130 0.380883160 0.855263570 H3 H 0.387297090 0.311371900 1.846493490 H4 H 0.494522750 0.271783420 1.486784200 H5 H 0.487801180 0.276124950 1.822467790 H6 H 0.397743110 0.303729820 1.172724270 H7 H 0.060224480 0.419118380 0.718663100 H8 H 0.167040370 0.386732460 1.536643060 H9 H -0.048457890 0.456243710 0.545413200 H10 H -0.155683720 0.495832170 0.905122530 H11 H -0.148962130 0.491490660 0.569438910 H12 H -0.058903910 0.463885790 1.219182420 C21 C 0.735261450 0.852321170 0.748519130 C22 C 0.622985160 0.813087340 0.892594030 C23 C 0.733588530 0.851128250 0.552071280 C24 C 0.790272060 0.871864470 0.770701250 C25 C 0.624497010 0.812976980 0.692790980 C26 C 0.678984820 0.832990540 0.931160930 C27 C 0.570281610 0.793715270 0.660310030 C28 C 0.513853530 0.774975750 1.023161960 C29 C 0.515885720 0.775042530 0.823893680 C30 C 0.567060060 0.793860590 1.055595600 C31 C 0.842185520 0.889136560 0.405206730 C32 C 0.954461950 0.928370390 0.261131790 C33 C 0.843858580 0.890329480 0.601654550 C34 C 0.787174890 0.869593270 0.383024510 C35 C 0.952950100 0.928480750 0.460934840 C36 C 0.898462120 0.908467200 0.222564830 C37 C 1.007165530 0.947742450 0.493415890 C38 C 1.063593750 0.966481970 0.130563920 C39 C 1.061561560 0.966415190 0.329832200 C40 C 1.010387220 0.947597130 0.098130280 N3 N 0.678870610 0.831666710 0.531255040 N4 N 0.898576470 0.909791030 0.622470690 O3 O 0.679552980 0.833724290 1.102962760 O4 O 0.897894270 0.907733440 0.050763030 H13 H 0.678468160 0.831216970 0.390035530 H14 H 0.789569340 0.872070060 0.923685930 H15 H 0.571534470 0.793661700 0.506682600 H16 H 0.470917330 0.760220870 1.149865600 H17 H 0.474332920 0.760293630 0.797058030 H18 H 0.567629970 0.794539410 1.206687040 H19 H 0.898978820 0.910240750 0.763690330 H20 H 0.787877610 0.869387680 0.230039830 H21 H 1.005912790 0.947796030 0.647043190 H22 H 1.106530090 0.981236850 0.003860250 H23 H 1.103114480 0.981164100 0.356667730 H24 H 1.009817280 0.946918320 -0.052961260 #END data_-167.767_quin_opt_33_1658__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 7.0715 _cell_length_b 6.5573 _cell_length_c 32.9121 _cell_angle_alpha 107.3894 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.970780830 0.519313290 0.196846140 C2 C 0.954097990 0.638715880 0.276405920 C3 C 0.770174420 0.517558350 0.195768790 C4 C 1.072697340 0.462469530 0.158858270 C5 C 0.754571320 0.633580290 0.273137730 C6 C 1.073811470 0.581126190 0.237988690 C7 C 0.643541940 0.689419930 0.310399590 C8 C 0.928538190 0.754616540 0.353536870 C9 C 0.730268180 0.748947240 0.349928460 C10 C 1.037982160 0.699821730 0.317010360 C11 C 0.779068800 0.401952190 0.118583570 C12 C 0.795751620 0.282549440 0.039023760 C13 C 0.979675190 0.403706980 0.119660900 C14 C 0.677152260 0.458795980 0.156571400 C15 C 0.995278280 0.287685040 0.042291960 C16 C 0.676038130 0.340139330 0.077440980 C17 C 1.106307700 0.231845360 0.005030120 C18 C 0.821311430 0.166648600 -0.038107170 C19 C 1.019581430 0.172317900 -0.034498760 C20 C 0.711867460 0.221443410 -0.001580660 N1 N 0.669953920 0.574116470 0.233614790 N2 N 1.079895660 0.347148890 0.081814870 O1 O 1.247985770 0.583593600 0.239540040 O2 O 0.501863820 0.337671570 0.075889630 H1 H 0.527404810 0.572048200 0.232063970 H2 H 1.225966760 0.465920160 0.161115060 H3 H 0.490254840 0.685376990 0.307825120 H4 H 0.994520100 0.801558320 0.384725690 H5 H 0.643293380 0.791714530 0.378429970 H6 H 1.191296620 0.701920410 0.318310550 H7 H 1.222444820 0.349217290 0.083365730 H8 H 0.523882840 0.455345360 0.154314610 H9 H 1.259594750 0.235888180 0.007604560 H10 H 0.755329490 0.119706660 -0.069296000 H11 H 1.106556180 0.129550480 -0.063000320 H12 H 0.558552970 0.219344760 -0.002880880 C21 C 0.029098380 0.519417560 0.696895770 C22 C 0.045842820 0.638692490 0.776454900 C23 C 0.229703950 0.517928680 0.695810550 C24 C -0.072847540 0.462304140 0.658911910 C25 C 0.245366950 0.634011810 0.773178880 C26 C -0.073900410 0.581037940 0.738042370 C27 C 0.356425190 0.689950820 0.810436380 C28 C 0.071462340 0.754182320 0.853584840 C29 C 0.269729550 0.749014770 0.849968650 C30 C -0.038009910 0.699404440 0.817062630 C31 C 0.220749800 0.401980530 0.618625680 C32 C 0.204005380 0.282705720 0.539066530 C33 C 0.020144250 0.403469530 0.619710890 C34 C 0.322695750 0.459093850 0.656609510 C35 C 0.004481260 0.287386400 0.542342550 C36 C 0.323748620 0.340360050 0.577479050 C37 C -0.106577010 0.231447500 0.505085080 C38 C 0.178385860 0.167216110 0.461936600 C39 C -0.019881350 0.172383670 0.465552800 C40 C 0.287858100 0.221994000 0.498458820 N3 N 0.329953750 0.574902250 0.733652620 N4 N -0.080105520 0.346495840 0.581868790 O3 O -0.248073500 0.583234790 0.739600550 O4 O 0.497921730 0.338163530 0.575920870 H13 H 0.472501660 0.572309700 0.732096200 H14 H -0.226115220 0.465632860 0.661174710 H15 H 0.509710290 0.686261340 0.807855890 H16 H 0.005504580 0.800810530 0.884776250 H17 H 0.356726410 0.791746610 0.878466750 H18 H -0.191323360 0.701215340 0.818368840 H19 H -0.222653480 0.349088390 0.583425250 H20 H 0.475963430 0.455765120 0.654346710 H21 H -0.259862070 0.235136980 0.507665530 H22 H 0.244343640 0.120588020 0.430745180 H23 H -0.106878170 0.129651820 0.437054650 H24 H 0.441171580 0.220182980 0.497152580 #END data_-167.767_quin_opt_15_4523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 61.051 _cell_length_b 7.0575 _cell_length_c 13.2781 _cell_angle_alpha 90.0 _cell_angle_beta 148.7042 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410352010 0.710352320 0.266231470 C2 C 0.331811030 0.677542170 -0.043586410 C3 C 0.413439330 0.509912700 0.282405810 C4 C 0.446906900 0.819989860 0.408507880 C5 C 0.337054700 0.478629710 -0.018872400 C6 C 0.368611130 0.805072130 0.099361080 C7 C 0.301310060 0.360020970 -0.157813600 C8 C 0.255762680 0.636339890 -0.343458820 C9 C 0.261330210 0.438754180 -0.317479040 C10 C 0.290795680 0.753215760 -0.207267780 C11 C 0.489710100 0.534443100 0.583296210 C12 C 0.568251100 0.567253240 0.893114210 C13 C 0.486622800 0.734882710 0.567121990 C14 C 0.453155240 0.424805540 0.441019870 C15 C 0.563007430 0.766165690 0.868400200 C16 C 0.531451010 0.439723260 0.750166670 C17 C 0.598752040 0.884774470 1.007341330 C18 C 0.644299430 0.608455530 1.192986670 C19 C 0.638731900 0.806041240 1.167006890 C20 C 0.609266430 0.491579660 1.056795630 N1 N 0.377007540 0.402002880 0.140618310 N2 N 0.523054610 0.842792500 0.708909560 O1 O 0.365321270 0.978976140 0.082902250 O2 O 0.534740870 0.265819250 0.766625670 H1 H 0.379978960 0.259719260 0.155005900 H2 H 0.443129680 0.972842750 0.390569780 H3 H 0.305401520 0.207218700 -0.138577280 H4 H 0.224242630 0.696015400 -0.469279290 H5 H 0.234009980 0.345979470 -0.423660380 H6 H 0.287964540 0.906304710 -0.221512170 H7 H 0.520083150 0.985076160 0.694521770 H8 H 0.456932460 0.271952650 0.458957970 H9 H 0.594660620 1.037576690 0.988105200 H10 H 0.675819500 0.548780010 1.318807260 H11 H 0.666052180 0.898815900 1.273188420 H12 H 0.612097600 0.338490690 1.071040090 #END data_-167.737_quin_opt_15_11480__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.0762 _cell_length_b 7.0655 _cell_length_c 13.7223 _cell_angle_alpha 90.0 _cell_angle_beta 51.8628 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151577570 0.452849760 0.722540490 C2 C 0.074566030 0.429333930 0.800220870 C3 C 0.152850390 0.252376870 0.725814880 C4 C 0.188248180 0.558005730 0.683366910 C5 C 0.077952460 0.230132360 0.801396070 C6 C 0.111624220 0.552324470 0.760311700 C7 C 0.042001470 0.115924250 0.840007830 C8 C -0.000073510 0.397145940 0.875646300 C9 C 0.003639260 0.199230930 0.876477470 C10 C 0.035163380 0.509707980 0.837816420 C11 C 0.227587980 0.267892730 0.650473990 C12 C 0.304599530 0.291408540 0.572793670 C13 C 0.226315160 0.468365600 0.647199670 C14 C 0.190917400 0.162736720 0.689647500 C15 C 0.301213090 0.490610110 0.571618480 C16 C 0.267541360 0.168417980 0.612702720 C17 C 0.337164050 0.604818250 0.533006780 C18 C 0.379239030 0.323596540 0.497368380 C19 C 0.375526270 0.521511560 0.496537200 C20 C 0.344002150 0.211034510 0.535198250 N1 N 0.116310150 0.148931570 0.764856340 N2 N 0.262855430 0.571810870 0.608158140 O1 O 0.109924050 0.726329190 0.758056380 O2 O 0.269241510 -0.005586730 0.614958230 H1 H 0.117999280 0.006531180 0.766215380 H2 H 0.185884760 0.711051560 0.682282560 H3 H 0.044664630 -0.037107540 0.840849910 H4 H -0.030340680 0.460431200 0.904488010 H5 H -0.023853340 0.109822970 0.906023000 H6 H 0.033731800 0.662877830 0.835753460 H7 H 0.261166270 0.714211310 0.606799110 H8 H 0.193280820 0.009690900 0.690731860 H9 H 0.334500930 0.757850000 0.532164700 H10 H 0.409506210 0.260311270 0.468526730 H11 H 0.403018900 0.610919470 0.466991680 H12 H 0.345433760 0.057864630 0.537261150 #END data_-167.721_quin_opt_2_1610 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0603 _cell_length_b 11.0409 _cell_length_c 16.5165 _cell_angle_alpha 128.4742 _cell_angle_beta 104.7427 _cell_angle_gamma 49.8321 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.057498220 0.251943130 0.276915230 C2 C 0.937831860 0.254081480 0.121389530 C3 C 0.852269620 0.260712960 0.283981840 C4 C 1.211480890 0.246703580 0.348820710 C5 C 0.736466070 0.262857350 0.132753820 C6 C 1.110610560 0.248167140 0.193733980 C7 C 0.574103120 0.268392440 0.062466520 C8 C 0.812266110 0.256417630 -0.029205020 C9 C 0.612614510 0.265156100 -0.017197170 C10 C 0.972004580 0.251022200 0.039698920 C11 C 0.961037740 0.258722610 0.434968440 C12 C 1.080703990 0.256584390 0.590494200 C13 C 1.166266240 0.249952910 0.427901900 C14 C 0.807055130 0.263962090 0.363062980 C15 C 1.282069780 0.247808520 0.579129920 C16 C 0.907925460 0.262498530 0.518149710 C17 C 1.444432670 0.242273510 0.649417180 C18 C 1.206269590 0.254248440 0.741088800 C19 C 1.405921180 0.245509970 0.729080950 C20 C 1.046531110 0.259643880 0.672184860 N1 N 0.700159840 0.265948800 0.212336530 N2 N 1.318376070 0.244717000 0.499547230 O1 O 1.288019330 0.240544730 0.186384960 O2 O 0.730516420 0.270121280 0.525498850 H1 H 0.555611890 0.271813000 0.218780920 H2 H 1.366402830 0.240070120 0.340625290 H3 H 0.419483650 0.275135320 0.071322610 H4 H 0.840113830 0.253995440 -0.091992420 H5 H 0.486357190 0.269423160 -0.070927730 H6 H 1.128269390 0.244286910 0.033350060 H7 H 1.462924070 0.238852740 0.493102750 H8 H 0.652133200 0.270595550 0.371258400 H9 H 1.599052110 0.235530690 0.640561200 H10 H 1.178421750 0.256670770 0.803876270 H11 H 1.532178460 0.241242980 0.782811610 H12 H 0.890266360 0.266379090 0.678533740 #END data_-167.710_quin_opt_14_8489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.3471 _cell_length_b 6.9128 _cell_length_c 31.1187 _cell_angle_alpha 90.0 _cell_angle_beta 153.8511 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.547751970 0.737266950 -0.001459400 C2 C 0.654722430 0.696848630 -0.030530650 C3 C 0.746470250 0.705769240 0.099355970 C4 C 0.403054380 0.771653050 -0.034550110 C5 C 0.849860810 0.666476170 0.070769220 C6 C 0.491779780 0.734172240 -0.072325570 C7 C 1.002832420 0.631066110 0.108763790 C8 C 0.767808060 0.656306030 -0.054011600 C9 C 0.961303520 0.626273250 0.046818400 C10 C 0.617241720 0.691060300 -0.091562850 C11 C 0.649999600 0.744039430 0.131219970 C12 C 0.543029120 0.784457630 0.160291230 C13 C 0.451281290 0.775537030 0.030404600 C14 C 0.794697190 0.709653410 0.164310710 C15 C 0.347890730 0.814830090 0.058991360 C16 C 0.705971790 0.747134210 0.202086180 C17 C 0.194919110 0.850240070 0.020996750 C18 C 0.429943460 0.825000030 0.183772150 C19 C 0.236448000 0.855032810 0.082942160 C20 C 0.580509790 0.790245760 0.221323410 N1 N 0.889303690 0.671652240 0.131660690 N2 N 0.308447860 0.809654100 -0.001900080 O1 O 0.319947550 0.761245370 -0.160145850 O2 O 0.877803980 0.720060770 0.289906440 H1 H 1.029680700 0.649975930 0.203690940 H2 H 0.252848300 0.794998730 -0.112252960 H3 H 1.152675570 0.607760780 0.186617620 H4 H 0.737475180 0.652111330 -0.101665690 H5 H 1.080362830 0.598914470 0.076908340 H6 H 0.465918880 0.714945220 -0.168833110 H7 H 0.168070860 0.831330450 -0.073930370 H8 H 0.944903270 0.686307730 0.242013560 H9 H 0.045075950 0.873545360 -0.056857030 H10 H 0.460276310 0.829194610 0.231426250 H11 H 0.117388680 0.882391550 0.052852260 H12 H 0.731832640 0.766360920 0.298593700 #END data_-167.708_quin_opt_62_7141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 13.0244 _cell_length_b 32.997 _cell_length_c 7.0912 _cell_angle_alpha 76.6044 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872060140 0.534388910 0.045745660 C2 C 0.869109410 0.612170060 -0.016791690 C3 C 0.876246140 0.532776060 0.247310140 C4 C 0.871477440 0.497511720 -0.018287540 C5 C 0.873410680 0.608417400 0.185871340 C6 C 0.868234290 0.574922840 -0.098188560 C7 C 0.874165390 0.644558690 0.259738540 C8 C 0.866367230 0.687549980 -0.068033240 C9 C 0.870668680 0.683468100 0.133711670 C10 C 0.865643860 0.652123830 -0.141050260 C11 C 0.879139730 0.457295230 0.315276440 C12 C 0.882090530 0.379514070 0.377813820 C13 C 0.874953800 0.458908070 0.113711980 C14 C 0.879722400 0.494172400 0.379309700 C15 C 0.877789260 0.383266730 0.175150780 C16 C 0.882965550 0.416761280 0.459210710 C17 C 0.877034590 0.347125470 0.101283530 C18 C 0.884832820 0.304134160 0.429055330 C19 C 0.880531370 0.308216050 0.227310430 C20 C 0.885556180 0.339560310 0.502072350 N1 N 0.876836870 0.569519470 0.309786710 N2 N 0.874363040 0.422164630 0.051235470 O1 O 0.864564670 0.576925650 -0.273807210 O2 O 0.886635340 0.414758470 0.634829360 H1 H 0.879664140 0.567603950 0.453812110 H2 H 0.868240970 0.500146580 -0.173717940 H3 H 0.877473460 0.641613410 0.415498490 H4 H 0.863671050 0.718243310 -0.165026220 H5 H 0.871259530 0.711106580 0.192262190 H6 H 0.862403930 0.653822750 -0.295570070 H7 H 0.871535730 0.424080190 -0.092790010 H8 H 0.882958860 0.491537540 0.534740090 H9 H 0.873726550 0.350070700 -0.054476330 H10 H 0.887529060 0.273440820 0.526048340 H11 H 0.879940540 0.280577530 0.168759990 H12 H 0.888796080 0.337861360 0.656592220 C21 C 0.128050760 0.040623270 0.889365050 C22 C 0.130755720 0.118486970 0.819414110 C23 C 0.123905270 0.043428710 0.686782410 C24 C 0.128733420 0.001639330 1.017974340 C25 C 0.126501600 0.119136580 0.619389430 C26 C 0.131728840 0.078742790 0.966349410 C27 C 0.125650900 0.157587830 0.482025900 C28 C 0.133261370 0.194153610 0.742081450 C29 C 0.129007910 0.194447540 0.543557920 C30 C 0.134078730 0.156449690 0.877349880 C31 C 0.121251470 -0.031971520 0.747249340 C32 C 0.118546440 -0.109835230 0.817200270 C33 C 0.125396890 -0.034776980 0.949831980 C34 C 0.120568840 0.007012390 0.618640040 C35 C 0.122800550 -0.110484850 1.017224950 C36 C 0.117573410 -0.070091060 0.670264970 C37 C 0.123651220 -0.148936070 1.154588500 C38 C 0.116040680 -0.185501860 0.894532950 C39 C 0.120294140 -0.185795790 1.093056480 C40 C 0.115223320 -0.147797940 0.759264510 N3 N 0.123214700 0.082241980 0.559988910 N4 N 0.126087480 -0.073590270 1.076625470 O3 O 0.135361370 0.076907280 1.141828260 O4 O 0.113940720 -0.068255560 0.494786120 H13 H 0.120418680 0.083469230 0.416547370 H14 H 0.131934450 0.000893310 1.171799200 H15 H 0.122379250 0.158024850 0.328398710 H16 H 0.135847780 0.223283510 0.788152700 H17 H 0.128344000 0.223898050 0.436410800 H18 H 0.137286210 0.154770250 1.031855420 H19 H 0.128883540 -0.074817480 1.220067020 H20 H 0.117367810 0.007758410 0.464815180 H21 H 0.126922830 -0.149373120 1.308215670 H22 H 0.113454210 -0.214631770 0.848461680 H23 H 0.120958010 -0.215246340 1.200203560 H24 H 0.112015880 -0.146118530 0.604758960 #END data_-167.700_quin_opt_2_7762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.8066 _cell_length_b 15.7614 _cell_length_c 8.2321 _cell_angle_alpha 78.8763 _cell_angle_beta 52.2044 _cell_angle_gamma 98.0272 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.882065330 0.458718040 -0.097084010 C2 C 0.907791570 0.613042520 -0.276907200 C3 C 1.090225240 0.466969200 -0.303261070 C4 C 0.772300490 0.380214380 0.086391600 C5 C 1.114544530 0.616994020 -0.477509750 C6 C 0.779437640 0.532772190 -0.074094730 C7 C 1.233747570 0.694584330 -0.668947070 C8 C 0.942565040 0.763168070 -0.460955650 C9 C 1.147963370 0.766393970 -0.659563570 C10 C 0.825051890 0.687066630 -0.272680520 C11 C 1.072975110 0.317672280 -0.136322550 C12 C 1.047248810 0.163347740 0.043500610 C13 C 0.864815140 0.309421070 0.069854490 C14 C 1.182740020 0.396175900 -0.319798110 C15 C 0.840495850 0.159396240 0.244103170 C16 C 1.175602870 0.243618100 -0.159311790 C17 C 0.721292740 0.081805970 0.435540450 C18 C 1.012475210 0.013222180 0.227549000 C19 C 0.807076880 0.009996290 0.426156920 C20 C 1.129988370 0.089323620 0.039273870 N1 N 1.198171010 0.545097550 -0.484702430 N2 N 0.756869440 0.231292680 0.251295890 O1 O 0.598781410 0.526800060 0.103662680 O2 O 1.356258910 0.249590150 -0.337069280 H1 H 1.346213760 0.549515410 -0.629522940 H2 H 0.613386830 0.376667510 0.240979260 H3 H 1.392578450 0.697496890 -0.822931130 H4 H 0.877405630 0.819948080 -0.456098670 H5 H 1.241301880 0.825859190 -0.808108290 H6 H 0.666039440 0.681688510 -0.116072800 H7 H 0.608826680 0.226874910 0.396116380 H8 H 1.341653680 0.399722770 -0.474385780 H9 H 0.562461870 0.078893320 0.589524520 H10 H 1.077634560 -0.043557880 0.222692000 H11 H 0.713738380 -0.049469030 0.574701660 H12 H 1.289000880 0.094701710 -0.117333800 #END data_-167.682_quin_opt_20_34010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 -x,+y,1/2-z 4 -x,-y,1/2+z 5 1/2+x,1/2+y,+z 6 1/2+x,1/2-y,-z 7 1/2-x,1/2+y,1/2-z 8 1/2-x,1/2-y,1/2+z _cell_length_a 7.0641 _cell_length_b 31.8849 _cell_length_c 13.2409 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 9.764666960 0.591940370 0.374093870 C2 C 9.737653950 0.670159230 0.377017250 C3 C 9.564138720 0.589565430 0.376732040 C4 C 9.871542360 0.555208570 0.371394130 C5 C 9.538492250 0.665634170 0.379612710 C6 C 9.862390130 0.633120980 0.374121930 C7 C 9.422593280 0.701591760 0.382363850 C8 C 9.702073030 0.745929110 0.379902410 C9 C 9.504213070 0.741077270 0.382481420 C10 C 9.816291990 0.710684940 0.377225980 C11 C 9.583047260 0.513634030 0.373875440 C12 C 9.610060250 0.435415150 0.370952140 C13 C 9.783575470 0.516008950 0.371237350 C14 C 9.476171820 0.550365790 0.376575150 C15 C 9.809221940 0.439940210 0.368356670 C16 C 9.485324050 0.472453380 0.373847350 C17 C 9.925120950 0.403982650 0.365605570 C18 C 9.645641180 0.359645280 0.368067070 C19 C 9.843501140 0.364497130 0.365488070 C20 C 9.531422220 0.394889450 0.370743500 N1 N 9.458979960 0.626168460 0.379440920 N2 N 9.888734210 0.479405890 0.368528430 O1 O 10.036416180 0.635789460 0.371842780 O2 O 9.311298000 0.469784900 0.376126670 H1 H 9.316580100 0.623708760 0.381111990 H2 H 10.024566970 0.558434440 0.369447970 H3 H 9.269594870 0.698052680 0.384356630 H4 H 9.764025690 0.777067620 0.380039870 H5 H 9.413511600 0.768567890 0.384584820 H6 H 9.969483870 0.712969560 0.375205260 H7 H 10.031134120 0.481865640 0.366857330 H8 H 9.323147220 0.547139920 0.378521310 H9 H 10.078119310 0.407521690 0.363612820 H10 H 9.583688500 0.328506760 0.367929680 H11 H 9.934202570 0.337006460 0.363384690 H12 H 9.378230320 0.392604810 0.372764190 #END data_-167.682_quin_opt_20_27449__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 20.0547 _cell_length_b 7.0741 _cell_length_c 25.0128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 125.1097 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.246211200 7.590857080 0.526471860 C2 C -0.339904750 7.433949220 0.447575710 C3 C -0.244802780 7.392664840 0.524916310 C4 C -0.201507540 7.759542630 0.565353670 C5 C -0.335946050 7.240646090 0.448215830 C6 C -0.294743580 7.621081470 0.487132980 C7 C -0.379759350 7.064200780 0.409918120 C8 C -0.430684280 7.272550470 0.370941390 C9 C -0.426333280 7.081087620 0.371938220 C10 C -0.387754180 7.446086640 0.408500490 C11 C -0.153825680 7.537746550 0.601324140 C12 C -0.060132140 7.694654350 0.680220340 C13 C -0.155234110 7.735938730 0.602879740 C14 C -0.198529280 7.369061060 0.562442350 C15 C -0.064090850 7.887957480 0.679580220 C16 C -0.105293230 7.507522230 0.640663050 C17 C -0.020277600 8.064402730 0.717877910 C18 C 0.030647310 7.856052980 0.756854680 C19 C 0.026296310 8.047515820 0.755857840 C20 C -0.012282800 7.682516790 0.719295570 N1 N -0.289363810 7.225881040 0.486208850 N2 N -0.110673030 7.902722590 0.641587210 O1 O -0.296685840 7.792084140 0.487871350 O2 O -0.103351080 7.336519360 0.639924730 H1 H -0.287325520 7.086625520 0.485822460 H2 H -0.204285410 7.908417170 0.565131170 H3 H -0.376643680 6.915806150 0.410473170 H4 H -0.467437740 7.283421190 0.340946700 H5 H -0.459826580 6.944112510 0.342608430 H6 H -0.389379000 7.596738030 0.409211060 H7 H -0.112711350 8.041978110 0.641973550 H8 H -0.195751410 7.220186520 0.562664860 H9 H -0.023393240 8.212797360 0.717322910 H10 H 0.067400740 7.845182190 0.786849400 H11 H 0.059789640 8.184490920 0.785187690 H12 H -0.010657920 7.531865470 0.718585020 C21 C -0.092108540 7.998728870 0.441709630 C22 C -0.186608900 7.861584060 0.363366120 C23 C -0.095264730 8.193677100 0.445118490 C24 C -0.044944250 7.973823440 0.478035070 C25 C -0.187119930 8.059765750 0.368910040 C26 C -0.138507840 7.820459510 0.399888970 C27 C -0.233655320 8.094778030 0.333422660 C28 C -0.278478550 7.737564770 0.287548260 C29 C -0.278551800 7.935207000 0.293409470 C30 C -0.232830100 7.702694050 0.322318910 C31 C -0.003820440 8.333601960 0.521247380 C32 C 0.090679970 8.470746910 0.599590890 C33 C -0.000664200 8.138653860 0.517838520 C34 C -0.050984720 8.358507440 0.484921980 C35 C 0.091191000 8.272565210 0.594046970 C36 C 0.042578870 8.511871370 0.563068080 C37 C 0.137726390 8.237552890 0.629534300 C38 C 0.182549680 8.594766280 0.675408700 C39 C 0.182622920 8.397124040 0.669547490 C40 C 0.136901220 8.629637000 0.640638040 N3 N -0.142200550 8.217267370 0.408901320 N4 N 0.046271630 8.115063640 0.554055720 O3 O -0.136502310 7.650000910 0.396324330 O4 O 0.040573440 8.682330180 0.566632670 H13 H -0.143626290 8.357103010 0.412156570 H14 H -0.044215890 7.822140750 0.474008540 H15 H -0.233971980 8.247155560 0.337744340 H16 H -0.313948870 7.614027000 0.256001950 H17 H -0.314209760 7.963924810 0.266298420 H18 H -0.230995220 7.552761870 0.319249720 H19 H 0.047697310 7.975227820 0.550800440 H20 H -0.051713080 8.510190130 0.488948510 H21 H 0.138043110 8.085175530 0.625212660 H22 H 0.218020060 8.718304170 0.706955000 H23 H 0.218280960 8.368406390 0.696658570 H24 H 0.135066360 8.779569210 0.643707280 #END data_-167.646_quin_opt_61_2659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 13.2038 _cell_length_b 39.1454 _cell_length_c 7.0735 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 53.6199 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136747760 0.855466670 18.884378900 C2 C 0.040296530 0.816549930 18.867767970 C3 C 0.128689120 0.855272020 19.084371580 C4 C 0.187239890 0.874367300 18.798860610 C5 C 0.034870530 0.817446030 19.067598090 C6 C 0.092070980 0.835744820 18.764722680 C7 C -0.015121910 0.798850590 19.162486830 C8 C -0.053563750 0.778760370 18.861005370 C9 C -0.058535480 0.779831500 19.059726730 C10 C -0.004562000 0.797001460 18.767384910 C11 C 0.222055220 0.892957940 19.107746090 C12 C 0.318506380 0.931874720 19.124357030 C13 C 0.230113790 0.893152620 18.907753430 C14 C 0.171563160 0.874057320 19.193264410 C15 C 0.323932390 0.930978610 18.924526920 C16 C 0.266732060 0.912679790 19.227402340 C17 C 0.373924750 0.949574050 18.829638130 C18 C 0.412366530 0.969664300 19.131119610 C19 C 0.417338260 0.968593180 18.932398250 C20 C 0.363364780 0.951423220 19.224740070 N1 N 0.078405170 0.836460170 19.168259720 N2 N 0.280397810 0.911964470 18.823865330 O1 O 0.098337890 0.835609520 18.590824780 O2 O 0.260464970 0.912815150 19.401300250 H1 H 0.073823860 0.836640560 19.310711700 H2 H 0.191649290 0.873823450 18.645460420 H3 H -0.019214970 0.799570480 19.316033570 H4 H -0.087945430 0.763749680 18.782358790 H5 H -0.096838050 0.765590170 19.134346520 H6 H 0.001046920 0.796909770 18.614341800 H7 H 0.284979110 0.911784050 18.681413280 H8 H 0.167153760 0.874601170 19.346664610 H9 H 0.378017820 0.948854200 18.676091460 H10 H 0.446748150 0.984675020 19.209766220 H11 H 0.455640840 0.982834540 18.857778530 H12 H 0.357755930 0.951514910 19.377783230 C21 C 0.851677260 0.519170450 -17.768194070 C22 C 0.738755820 0.597659020 -17.792352740 C23 C 0.848157060 0.517493110 -17.968299140 C24 C 0.908012600 0.481978600 -17.662900390 C25 C 0.738310390 0.593824870 -17.991168780 C26 C 0.796084240 0.560100980 -17.669251320 C27 C 0.682822220 0.630269540 -18.105493260 C28 C 0.629126720 0.673718500 -17.825148930 C29 C 0.629181020 0.669553010 -18.022677510 C30 C 0.683503920 0.637996540 -17.712473230 C31 C 0.957653540 0.441318090 -17.952149420 C32 C 1.070574930 0.362829500 -17.927990760 C33 C 0.961173690 0.442995420 -17.752044370 C34 C 0.901318280 0.478509910 -18.057443140 C35 C 1.071020370 0.366663660 -17.729174730 C36 C 1.013246640 0.400387520 -18.051092200 C37 C 1.126508450 0.330219010 -17.614850220 C38 C 1.180203900 0.286770040 -17.895194550 C39 C 1.180149600 0.290935530 -17.697665980 C40 C 1.125826700 0.322492010 -18.007870260 N3 N 0.792024990 0.554552190 -18.071883100 N4 N 1.017305830 0.405936300 -17.648460430 O3 O 0.798280010 0.562164830 -17.495571410 O4 O 1.011050680 0.398323690 -18.224772110 H13 H 0.790827360 0.552574970 -18.214019730 H14 H 0.908652120 0.484676610 -17.510147210 H15 H 0.682569010 0.627261140 -18.258228310 H16 H 0.586728370 0.704706900 -17.762246360 H17 H 0.586717620 0.697421580 -18.112171490 H18 H 0.685542600 0.639747980 -17.559589020 H19 H 1.018503440 0.407913560 -17.506323760 H20 H 0.900678760 0.475811900 -18.210196310 H21 H 1.126761690 0.333227380 -17.462115200 H22 H 1.222602200 0.255781630 -17.958097140 H23 H 1.222613030 0.263066930 -17.608172040 H24 H 1.123788100 0.320740530 -18.160754500 #END data_-167.646_quin_opt_61_10213__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 16.6526 _cell_length_b 25.1146 _cell_length_c 7.082 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9428 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.856652660 0.513420680 0.420225030 C2 C 0.952192780 0.436497700 0.416667580 C3 C 0.861386220 0.515032450 0.220248880 C4 C 0.808183550 0.549865690 0.515490720 C5 C 0.954305070 0.440241350 0.217412440 C6 C 0.902711150 0.473326410 0.529594520 C7 C 1.002152550 0.404509390 0.112946240 C8 C 1.045052470 0.361924950 0.403861850 C9 C 1.046727900 0.365998140 0.205803810 C10 C 0.998148540 0.396959560 0.506872930 C11 C 0.768844300 0.589640920 0.216425660 C12 C 0.673304200 0.666563930 0.219983100 C13 C 0.764110760 0.588029180 0.416401800 C14 C 0.817313350 0.553195920 0.121159930 C15 C 0.671191910 0.662820280 0.419238230 C16 C 0.722785750 0.629735200 0.107056130 C17 C 0.623344480 0.698552230 0.523704470 C18 C 0.580444580 0.741136700 0.232788850 C19 C 0.578769160 0.737063510 0.430846880 C20 C 0.627348520 0.706102090 0.129777760 N1 N 0.909657380 0.478732090 0.126653230 N2 N 0.715839540 0.624329550 0.509997410 O1 O 0.899331250 0.471327920 0.703321630 O2 O 0.726165750 0.631733750 -0.066670970 H1 H 0.911974510 0.480577970 -0.015596910 H2 H 0.806292320 0.547254200 0.668516270 H3 H 1.003699850 0.407447380 -0.040142600 H4 H 1.080303860 0.331550030 0.474692670 H5 H 1.083370490 0.338663210 0.123854230 H6 H 0.995087810 0.395259540 0.659781640 H7 H 0.713522440 0.622483620 0.652247600 H8 H 0.819204580 0.555807410 -0.031865620 H9 H 0.621797150 0.695614280 0.676793260 H10 H 0.545193220 0.771511660 0.161958010 H11 H 0.542126530 0.764398500 0.512796410 H12 H 0.630409190 0.707802130 -0.023130980 C21 C 0.482302920 0.089866110 0.086981080 C22 C 0.577086460 0.167001230 0.099379830 C23 C 0.484729050 0.087699400 0.287120160 C24 C 0.435279080 0.053577960 -0.012639760 C25 C 0.576919500 0.162698590 0.298554830 C26 C 0.529258750 0.130377030 -0.017973340 C27 C 0.623221510 0.198246200 0.407307280 C28 C 0.669104060 0.241753720 0.120768110 C29 C 0.668517190 0.237123920 0.318706860 C30 C 0.623722200 0.206901540 0.013555300 C31 C 0.392836520 0.012864860 0.282372960 C32 C 0.298052990 -0.064270300 0.269974220 C33 C 0.390410410 0.015031530 0.082233900 C34 C 0.439860300 0.049152990 0.381993830 C35 C 0.298219950 -0.059967660 0.070799230 C36 C 0.345880630 -0.027646070 0.387327420 C37 C 0.251918000 -0.095515260 -0.037953260 C38 C 0.206035480 -0.139022810 0.248585930 C39 C 0.206622340 -0.134393010 0.050647180 C40 C 0.251417340 -0.104170630 0.355798740 N3 N 0.531575670 0.123847160 0.385053860 N4 N 0.343563730 -0.021116240 -0.015699760 O3 O 0.527877850 0.132859310 -0.191773900 O4 O 0.347261630 -0.030128410 0.561127970 H13 H 0.532258020 0.121604080 0.527327840 H14 H 0.435140710 0.056618120 -0.165630320 H15 H 0.623018230 0.194878560 0.560327520 H16 H 0.704895610 0.272411090 0.053300010 H17 H 0.703953910 0.264312160 0.403937080 H18 H 0.622421470 0.209027190 -0.139425650 H19 H 0.342881410 -0.018873110 -0.157973800 H20 H 0.439998670 0.046112830 0.534984390 H21 H 0.252121260 -0.092147670 -0.190973450 H22 H 0.170243950 -0.169680210 0.316054040 H23 H 0.171185600 -0.161581300 -0.034582990 H24 H 0.252718010 -0.106296290 0.508779730 #END data_-167.636_quin_opt_33_3355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 12.9315 _cell_length_b 7.0633 _cell_length_c 16.242 _cell_angle_alpha 81.59 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382740600 0.535524400 0.219236870 C2 C 0.389497270 0.504495960 0.374556070 C3 C 0.377630220 0.737117840 0.216153830 C4 C 0.381914710 0.456234180 0.145532510 C5 C 0.384169210 0.706318110 0.367200440 C6 C 0.389019860 0.407630900 0.300101600 C7 C 0.384748390 0.795176590 0.439440870 C8 C 0.395888880 0.483823950 0.525085520 C9 C 0.390549450 0.684590340 0.517071850 C10 C 0.395307130 0.396109640 0.454274570 C11 C 0.371013360 0.774534170 0.065431130 C12 C 0.364256620 0.805562630 -0.089888100 C13 C 0.376123670 0.572940750 0.068514150 C14 C 0.371839280 0.853824440 0.139135440 C15 C 0.369584670 0.603740490 -0.082532460 C16 C 0.364734130 0.902427720 -0.015433660 C17 C 0.369005460 0.514881960 -0.154772850 C18 C 0.357864900 0.826234610 -0.240417520 C19 C 0.363204340 0.625468230 -0.232403850 C20 C 0.358446650 0.913948930 -0.169606570 N1 N 0.378448300 0.814790850 0.289590500 N2 N 0.375305620 0.495267790 -0.004922580 O1 O 0.393522150 0.232230910 0.303981240 O2 O 0.360231670 1.077827700 -0.019313290 H1 H 0.374927030 0.958529190 0.285860430 H2 H 0.385927190 0.301348410 0.150688990 H3 H 0.380648370 0.950265320 0.433665540 H4 H 0.400392510 0.399019180 0.586325870 H5 H 0.390970150 0.754612790 0.572317540 H6 H 0.399276910 0.241756660 0.457561520 H7 H 0.378826930 0.351529380 -0.001192430 H8 H 0.367826800 1.008710210 0.133978950 H9 H 0.373105440 0.359793300 -0.148997590 H10 H 0.353361200 0.911039410 -0.301657900 H11 H 0.362783590 0.555445850 -0.287649620 H12 H 0.354476910 1.068301950 -0.172893570 C21 C 0.623172230 0.042834150 1.037942730 C22 C 0.629170670 0.012841920 1.193254170 C23 C 0.627534740 -0.159698970 1.045434050 C24 C 0.618176900 0.152087250 0.959298360 C25 C 0.633401410 -0.188234880 1.196437750 C26 C 0.623808770 0.140153940 1.112924130 C27 C 0.638500500 -0.306580130 1.274108750 C28 C 0.635117850 -0.025725180 1.344274620 C29 C 0.639308830 -0.225475050 1.346737100 C30 C 0.630135140 0.090898830 1.268106720 C31 C 0.621756250 -0.137978030 0.895109640 C32 C 0.615757880 -0.107985810 0.739798180 C33 C 0.617393810 0.064555080 0.887618290 C34 C 0.626751540 -0.247231160 0.973753960 C35 C 0.611527140 0.093090990 0.736614600 C36 C 0.621119680 -0.235297850 0.820128200 C37 C 0.606428090 0.211436270 0.658943650 C38 C 0.609810800 -0.069418690 0.588777750 C39 C 0.605619820 0.130331180 0.586315270 C40 C 0.614793510 -0.186042710 0.664945650 N3 N 0.632519920 -0.267212000 1.123720880 N4 N 0.612408590 0.172068080 0.809331420 O3 O 0.620054930 0.315898660 1.107616380 O4 O 0.624873690 -0.411042570 0.825435940 H13 H 0.635383300 -0.411014300 1.127523950 H14 H 0.614966550 0.306593670 0.956358520 H15 H 0.641747250 -0.461047540 1.276430860 H16 H 0.635822120 0.035796820 1.401695930 H17 H 0.643225540 -0.318069420 1.406246140 H18 H 0.626813660 0.245605470 1.263308060 H19 H 0.609545180 0.315870420 0.805528430 H20 H 0.629961900 -0.401737580 0.976693800 H21 H 0.603181360 0.365903630 0.656621460 H22 H 0.609106600 -0.130940710 0.531356410 H23 H 0.601703150 0.222925500 0.526806150 H24 H 0.618114960 -0.340749380 0.669744260 #END data_-167.636_quin_opt_33_2962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 12.9855 _cell_length_b 7.0559 _cell_length_c 16.226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.0627 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871101420 1.037457640 0.769782680 C2 C 0.868235470 1.012886330 0.923563670 C3 C 0.877068550 1.237202190 0.777960790 C4 C 0.869748690 0.955896490 0.691556520 C5 C 0.874216290 1.212697850 0.927474980 C6 C 0.866318200 0.913883790 0.843602420 C7 C 0.875914950 1.303676580 1.004771630 C8 C 0.865809580 0.998374880 1.073130160 C9 C 0.871755590 1.197116160 1.076323200 C10 C 0.864097530 0.908594060 0.997327740 C11 C 0.880184020 1.268263010 0.629143140 C12 C 0.883049900 1.292834370 0.475362130 C13 C 0.874216820 1.068518500 0.620965000 C14 C 0.881536780 1.349824200 0.707369250 C15 C 0.877069080 1.093022840 0.471450810 C16 C 0.884967270 1.391836910 0.555323350 C17 C 0.875370380 1.002044080 0.394154220 C18 C 0.885475690 1.307345810 0.325795660 C19 C 0.879529670 1.108604530 0.322602610 C20 C 0.887187730 1.397126630 0.401598070 N1 N 0.878339950 1.317157680 0.855827280 N2 N 0.872945460 0.988563050 0.543098460 O1 O 0.861120980 0.740138010 0.837685920 O2 O 0.890164320 1.565582720 0.561239850 H1 H 0.882793490 1.459476190 0.860130750 H2 H 0.865107910 0.802547120 0.688063760 H3 H 0.880511450 1.457215580 1.007654110 H4 H 0.862587690 0.916727880 1.129710210 H5 H 0.873144150 1.268735900 1.135552160 H6 H 0.859538050 0.755688900 0.991994310 H7 H 0.868491950 0.846244470 0.538795060 H8 H 0.886177560 1.503173570 0.710862010 H9 H 0.870773850 0.848505150 0.391271660 H10 H 0.888697500 1.388992840 0.269215580 H11 H 0.878141080 1.036984860 0.263373580 H12 H 0.891747250 1.550031830 0.406931450 C21 C 0.628396720 0.543253230 0.192316770 C22 C 0.631961770 0.512090880 0.345869090 C23 C 0.623666700 0.743057890 0.202071120 C24 C 0.628832450 0.464856950 0.113464010 C25 C 0.627195000 0.712140340 0.351357950 C26 C 0.632848400 0.416286760 0.265143610 C27 C 0.626464430 0.800016700 0.429355980 C28 C 0.635123660 0.491194280 0.495287630 C29 C 0.630381340 0.690200890 0.500049880 C30 C 0.635882970 0.404452360 0.418792840 C31 C 0.619918180 0.780521560 0.053532760 C32 C 0.616353190 0.811683940 -0.100019590 C33 C 0.624648260 0.580716930 0.043778380 C34 C 0.619482410 0.858917880 0.132385470 C35 C 0.621119960 0.611634470 -0.105508450 C36 C 0.615466460 0.907488070 -0.019294130 C37 C 0.621850570 0.523758070 -0.183506430 C38 C 0.613191400 0.832580530 -0.249438110 C39 C 0.617933720 0.633573910 -0.254200360 C40 C 0.612432100 0.919322450 -0.172943320 N3 N 0.623300730 0.819857530 0.280551460 N4 N 0.625014200 0.503917340 -0.034702010 O3 O 0.636976110 0.242438560 0.257855810 O4 O 0.611338910 1.081336290 -0.012006340 H13 H 0.619720300 0.962298180 0.285979050 H14 H 0.632538780 0.311341240 0.108760420 H15 H 0.622800150 0.953743700 0.433450700 H16 H 0.638169440 0.406977380 0.551210090 H17 H 0.629745980 0.759449640 0.559831460 H18 H 0.639500540 0.251463460 0.412252670 H19 H 0.628594600 0.361476600 -0.040129530 H20 H 0.615776080 1.012433590 0.137089060 H21 H 0.625514880 0.370031150 -0.187601230 H22 H 0.610145690 0.916797450 -0.305360600 H23 H 0.618569110 0.564325240 -0.313982020 H24 H 0.608814490 1.072311390 -0.166403200 #END data_-167.628_quin_opt_60_11313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 -x,-y,-z 4 1/2+x,1/2+y,1/2-z _cell_length_a 13.3933 _cell_length_b 30.6177 _cell_length_c 7.0813 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 95.4585 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615936620 0.789223580 0.183662900 C2 C 0.593694590 0.869350540 0.168556800 C3 C 0.611201490 0.787874800 -0.016463700 C4 C 0.628963170 0.751092980 0.284587660 C5 C 0.589542080 0.865791890 -0.030531020 C6 C 0.607229730 0.830805600 0.287230730 C7 C 0.576530960 0.903183310 -0.140563870 C8 C 0.571969240 0.947025790 0.144542590 C9 C 0.567929900 0.943124970 -0.053297240 C10 C 0.584710700 0.910370470 0.253010660 C11 C 0.632712840 0.710140540 -0.009091030 C12 C 0.654954810 0.630013560 0.006015050 C13 C 0.637447910 0.711489290 0.191035550 C14 C 0.619686340 0.748271110 -0.110015830 C15 C 0.659107320 0.633572210 0.205102870 C16 C 0.641419770 0.668558490 -0.112658900 C17 C 0.672118400 0.596180810 0.315135760 C18 C 0.676680060 0.552338320 0.030029280 C19 C 0.680719400 0.556239130 0.227869120 C20 C 0.663938600 0.588993630 -0.078438790 N1 N 0.598220340 0.825861370 -0.115696240 N2 N 0.650429100 0.673502700 0.290268060 O1 O 0.611181360 0.832598050 0.460999510 O2 O 0.637467980 0.666766030 -0.286427670 H1 H 0.595245390 0.824128050 -0.257934940 H2 H 0.632167180 0.753565860 0.437519970 H3 H 0.573357310 0.900385130 -0.293514980 H4 H 0.565109630 0.978535990 0.210958030 H5 H 0.557954190 0.971725480 -0.139507140 H6 H 0.588219130 0.911883520 0.405965830 H7 H 0.653404070 0.675236070 0.432506800 H8 H 0.616482330 0.745798240 -0.262948140 H9 H 0.675292030 0.598978940 0.468086820 H10 H 0.683539600 0.520828090 -0.036386180 H11 H 0.690695080 0.527638580 0.314078960 H12 H 0.660430210 0.587480550 -0.231394000 C21 C 0.136874690 0.712011030 0.826609210 C22 C 0.158041900 0.631710960 0.828650620 C23 C 0.132689960 0.710811230 1.026792110 C24 C 0.128641950 0.751426920 0.731978410 C25 C 0.153240890 0.632725320 1.028155350 C26 C 0.149983090 0.671756810 0.716352380 C27 C 0.161145480 0.593940750 1.132007420 C28 C 0.178453830 0.553762090 0.839992590 C29 C 0.173573620 0.555132270 1.038306040 C30 C 0.170688880 0.591785590 0.737583980 C31 C 0.112129080 0.788642190 1.032088590 C32 C 0.090961800 0.868942280 1.030047200 C33 C 0.116313740 0.789842000 0.831905710 C34 C 0.120361850 0.749226330 1.126719420 C35 C 0.095762820 0.867927920 0.830542470 C36 C 0.099020710 0.828896440 1.142345460 C37 C 0.087858200 0.906712460 0.726690360 C38 C 0.070549780 0.946891120 1.018705210 C39 C 0.075429990 0.945520950 0.820391760 C40 C 0.078314720 0.908867620 1.121113810 N3 N 0.140881240 0.671554220 1.119755350 N4 N 0.108122490 0.829099050 0.738942500 O3 O 0.153792190 0.672179170 0.542433560 O4 O 0.095211440 0.828474070 1.316264270 H13 H 0.137870000 0.671508240 1.262161070 H14 H 0.132205950 0.750898160 0.578768060 H15 H 0.157438940 0.594784060 1.285289280 H16 H 0.188200410 0.523112720 0.768498690 H17 H 0.179607930 0.525445240 1.119786740 H18 H 0.174036280 0.592224280 0.584507340 H19 H 0.111133780 0.829144980 0.596536720 H20 H 0.116797850 0.749755090 1.279929770 H21 H 0.091564700 0.905869180 0.573408560 H22 H 0.060803130 0.977540500 1.090199120 H23 H 0.069395640 0.975208010 0.738911110 H24 H 0.074967350 0.908428960 1.274190500 #END data_-167.622_quin_opt_61_1988 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 68.7361 _cell_length_b 5.1588 _cell_length_c 20.4592 _cell_angle_alpha 90.0 _cell_angle_beta 77.5855 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462164540 0.218134210 0.588433940 C2 C 0.428444720 0.384207190 0.581869520 C3 C 0.452727040 0.025839680 0.633987650 C4 C 0.482893340 0.227661900 0.570273540 C5 C 0.419966450 0.187999630 0.627486910 C6 C 0.450227990 0.409683830 0.559764550 C7 C 0.399088780 0.168116870 0.647781620 C8 C 0.395291680 0.536210480 0.577592810 C9 C 0.387016040 0.340433200 0.622975950 C10 C 0.415787250 0.556319260 0.557575930 C11 C 0.485080950 -0.142362300 0.641946940 C12 C 0.518800780 -0.308435230 0.648511400 C13 C 0.494518460 0.049932270 0.596393270 C14 C 0.464352160 -0.151890150 0.660107330 C15 C 0.527279040 -0.112227680 0.602894000 C16 C 0.497017510 -0.333912080 0.670616320 C17 C 0.548156710 -0.092344770 0.582599300 C18 C 0.551953810 -0.460438330 0.652788150 C19 C 0.560229450 -0.264661050 0.607405020 C20 C 0.531458240 -0.480547110 0.672805030 N1 N 0.432140560 0.017650660 0.651801080 N2 N 0.515104940 0.058121150 0.578579830 O1 O 0.458167280 0.578034310 0.520128170 O2 O 0.489078220 -0.502262300 0.710252790 H1 H 0.425758560 -0.121067810 0.684183510 H2 H 0.489511120 0.377890910 0.535293320 H3 H 0.392601650 0.017235660 0.682836120 H4 H 0.385645630 0.669874710 0.558580710 H5 H 0.370945740 0.323241470 0.638948790 H6 H 0.422802690 0.704338450 0.522688820 H7 H 0.521486920 0.196839710 0.546197360 H8 H 0.457734380 -0.302119150 0.695087550 H9 H 0.554643850 0.058536350 0.547544840 H10 H 0.561599860 -0.594102500 0.671800290 H11 H 0.576299760 -0.247469410 0.591432210 H12 H 0.524442810 -0.628566440 0.707692130 C21 C 0.654188550 0.019239180 0.132290420 C22 C 0.629038900 -0.338580540 0.151235660 C23 C 0.651544640 0.039655700 0.065580160 C24 C 0.667585680 0.182893010 0.154342140 C25 C 0.627103390 -0.308437890 0.084199910 C26 C 0.642843000 -0.174465100 0.179033150 C27 C 0.613791530 -0.468030160 0.058918500 C28 C 0.604506880 -0.684621580 0.166511270 C29 C 0.602698230 -0.653061030 0.099784390 C30 C 0.617569140 -0.528274700 0.191488580 C31 C 0.675818380 0.387563060 0.044811130 C32 C 0.700968040 0.745382730 0.025865870 C33 C 0.678462300 0.367146490 0.111521360 C34 C 0.662421250 0.223909410 0.022759390 C35 C 0.702903550 0.715240080 0.092901610 C36 C 0.687163930 0.581267530 -0.001931610 C37 C 0.716215410 0.874832160 0.118183040 C38 C 0.725500070 1.091423540 0.010590250 C39 C 0.727308720 1.059862990 0.077317130 C40 C 0.712437810 0.935076650 -0.014387070 N3 N 0.638222380 -0.123552080 0.044038820 N4 N 0.691784560 0.530354460 0.133062700 O3 O 0.644944390 -0.194955460 0.237144870 O4 O 0.685062560 0.601757600 -0.060043370 H13 H 0.636563950 -0.105196090 -0.003571580 H14 H 0.669159980 0.160787270 0.205747590 H15 H 0.612324630 -0.444587190 0.007398270 H16 H 0.595719500 -0.830444550 0.197943190 H17 H 0.592481510 -0.774925480 0.079774360 H18 H 0.619437540 -0.545994900 0.242622930 H19 H 0.693442980 0.511998330 0.180673130 H20 H 0.660846950 0.246015160 -0.028646050 H21 H 0.717682320 0.851389330 0.169703230 H22 H 0.734287460 1.237246460 -0.020841700 H23 H 0.737525460 1.181727570 0.097327120 H24 H 0.710569410 0.952797040 -0.065521430 #END data_-167.622_quin_opt_61_5037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z 3 -x,-y,-z 4 1/2+x,+y,1/2-z _cell_length_a 16.8919 _cell_length_b 24.345 _cell_length_c 7.0829 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.9711 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971422440 1.081957000 0.434696630 C2 C 1.066832840 1.160397850 0.420133860 C3 C 0.973842340 1.079177990 0.234665050 C4 C 0.924160580 1.045288640 0.535323640 C5 C 1.066586310 1.155480210 0.221117180 C6 C 1.018695030 1.123477200 0.538487570 C7 C 1.113176040 1.191337680 0.111390330 C8 C 1.159548430 1.236337860 0.396665000 C9 C 1.158864890 1.231099060 0.198891170 C10 C 1.113849850 1.201203160 0.504827470 C11 C 0.881484910 1.002974850 0.241536310 C12 C 0.786074460 0.924534020 0.256099060 C13 C 0.879064960 1.005753880 0.441567860 C14 C 0.928746770 1.039643180 0.140909270 C15 C 0.786320990 0.929451660 0.455115730 C16 C 0.834212310 0.961454620 0.137745350 C17 C 0.739731270 0.893594220 0.564842610 C18 C 0.693358830 0.848594050 0.279567910 C19 C 0.694042370 0.853832860 0.477341740 C20 C 0.739057400 0.883728750 0.171405440 N1 N 1.020881350 1.115733510 0.135721630 N2 N 0.832025940 0.969198320 0.540511260 O1 O 1.017335970 1.126495120 0.712179750 O2 O 0.835571280 0.958436750 -0.035946860 H1 H 1.021768340 1.112921290 -0.006421790 H2 H 0.924012950 1.048835240 0.688189100 H3 H 1.112909960 1.187497130 -0.041506720 H4 H 1.195635520 1.267693440 0.463264220 H5 H 1.194556080 1.258498980 0.112921660 H6 H 1.112582810 1.203790780 0.657717080 H7 H 0.831139010 0.972010570 0.682654730 H8 H 0.928894390 1.036096580 -0.011956190 H9 H 0.739997280 0.897434750 0.717739610 H10 H 0.657271670 0.817238480 0.212968660 H11 H 0.658351100 0.826432910 0.563311200 H12 H 0.740324430 0.881141090 0.018515800 C21 C 0.370468740 0.502628400 0.573322630 C22 C 0.465774590 0.424048800 0.587169510 C23 C 0.372761030 0.505173480 0.773399270 C24 C 0.323317170 0.539473290 0.473021260 C25 C 0.465403720 0.428737090 0.786250530 C26 C 0.417758990 0.461167550 0.469141790 C27 C 0.511878180 0.392693440 0.895660230 C28 C 0.558382830 0.347963200 0.609946500 C29 C 0.557576150 0.352974640 0.807787450 C30 C 0.512797620 0.383281130 0.502094610 C31 C 0.280500400 0.581502590 0.767224650 C32 C 0.185194500 0.660082170 0.753377800 C33 C 0.278208050 0.578957490 0.567148040 C34 C 0.327651970 0.544657740 0.867526050 C35 C 0.185565370 0.655393880 0.554296770 C36 C 0.233210140 0.622963470 0.871405520 C37 C 0.139090920 0.691437490 0.444887050 C38 C 0.092586210 0.736167730 0.730600810 C39 C 0.093392890 0.731156280 0.532759860 C40 C 0.138171420 0.700849800 0.838452700 N3 N 0.419690990 0.468443660 0.872017790 N4 N 0.231278090 0.615687350 0.468529550 O3 O 0.416509990 0.458351810 0.295404980 O4 O 0.234459040 0.625779150 1.045142350 H13 H 0.420488320 0.471090710 1.014201570 H14 H 0.323265330 0.536103290 0.320108270 H15 H 0.511516640 0.396357890 1.048607290 H16 H 0.594475550 0.316638350 0.543054150 H17 H 0.593177870 0.325429900 0.893514930 H18 H 0.511627550 0.380871560 0.349166400 H19 H 0.230480820 0.613040270 0.326345710 H20 H 0.327703800 0.548027730 1.020439040 H21 H 0.139452390 0.687773080 0.291940050 H22 H 0.056493440 0.767492570 0.797493190 H23 H 0.057791100 0.758701060 0.447032440 H24 H 0.139341480 0.703259410 0.991380940 #END data_-167.583_quin_opt_15_8514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 32.6302 _cell_length_b 15.8155 _cell_length_c 7.0611 _cell_angle_alpha 82.0206 _cell_angle_beta 83.5748 _cell_angle_gamma 55.8724 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320111340 0.621874680 0.931597740 C2 C 0.397718350 0.619635540 0.871089650 C3 C 0.318211580 0.623078570 0.731389340 C4 C 0.283466670 0.622342760 1.054539320 C5 C 0.393671840 0.620944280 0.673161090 C6 C 0.360714650 0.620069430 1.012073010 C7 C 0.429581310 0.620504590 0.541504760 C8 C 0.472936250 0.617444320 0.803045170 C9 C 0.468559720 0.618767740 0.606559950 C10 C 0.437730390 0.617900740 0.932705080 C11 C 0.242921480 0.625173920 0.782812570 C12 C 0.165314440 0.627413120 0.843320640 C13 C 0.244821200 0.623970090 0.983020950 C14 C 0.279566140 0.624705800 0.659870980 C15 C 0.169360950 0.626104380 1.041249200 C16 C 0.202318150 0.626979130 0.702337300 C17 C 0.133451490 0.626544110 1.172905540 C18 C 0.090096520 0.629604450 0.911365100 C19 C 0.094473060 0.628281030 1.107850330 C20 C 0.125302380 0.629148020 0.781705200 N1 N 0.354715160 0.622641900 0.610217720 N2 N 0.208317610 0.624406730 1.104192560 O1 O 0.362968010 0.618996420 1.185564080 O2 O 0.200064750 0.628052310 0.528846190 H1 H 0.352645770 0.623340680 0.468411970 H2 H 0.286312320 0.621401990 1.206711920 H3 H 0.426410140 0.621512870 0.389480320 H4 H 0.503677180 0.616100480 0.851924030 H5 H 0.496025690 0.618414680 0.503810150 H6 H 0.439653360 0.616945650 1.085456090 H7 H 0.210387050 0.623707920 1.245998350 H8 H 0.276720480 0.625646570 0.507698390 H9 H 0.136622620 0.625535860 1.324929960 H10 H 0.059355560 0.630948350 0.862486230 H11 H 0.067007040 0.628634120 1.210600100 H12 H 0.123379400 0.630103080 0.628954180 C21 C 0.248156190 1.122669040 0.599410280 C22 C 0.171259800 1.122086470 0.657079160 C23 C 0.247599080 1.129072350 0.798248430 C24 C 0.285634110 1.119903410 0.478505980 C25 C 0.172812520 1.128532810 0.853699650 C26 C 0.209278230 1.118817220 0.518247750 C27 C 0.135975000 1.131552690 0.983299710 C28 C 0.096656550 1.121745410 0.722337990 C29 C 0.098544280 1.128168510 0.917530380 C30 C 0.132764100 1.118794740 0.594685460 C31 C 0.322174610 1.129750330 0.749580510 C32 C 0.399070990 1.130332970 0.691911630 C33 C 0.322731710 1.123347080 0.550742350 C34 C 0.284696720 1.132515920 0.870484840 C35 C 0.397518280 1.123886630 0.495291130 C36 C 0.361052610 1.133602120 0.830743070 C37 C 0.434355750 1.120866790 0.365691060 C38 C 0.473674200 1.130674130 0.626652770 C39 C 0.471786470 1.124251030 0.431460380 C40 C 0.437566650 1.133624800 0.754305300 N3 N 0.210261510 1.131823060 0.917383370 N4 N 0.360069310 1.120596340 0.431607440 O3 O 0.209170230 1.113239340 0.345929500 O4 O 0.361160560 1.139180160 1.003061280 H13 H 0.210671780 1.136204720 1.058320450 H14 H 0.284670780 1.115012120 0.327322060 H15 H 0.137229060 1.136506970 1.134320980 H16 H 0.067100420 1.119165400 0.672873180 H17 H 0.070358780 1.130514980 1.018705440 H18 H 0.132735470 1.113873330 0.442974480 H19 H 0.359659010 1.116214660 0.290670350 H20 H 0.285660050 1.137407210 1.021668760 H21 H 0.433101730 1.115912530 0.214669800 H22 H 0.503230330 1.133254210 0.676117570 H23 H 0.499972000 1.121904590 0.330285330 H24 H 0.437595320 1.138546180 0.906016300 #END data_-167.575_quin_opt_33_2919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 13.5381 _cell_length_b 8.2742 _cell_length_c 13.6927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 75.952 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122839690 1.078223290 0.320076810 C2 C 0.129335450 0.942831810 0.156071290 C3 C 0.131362210 0.919753350 0.363553690 C4 C 0.115761540 1.217847110 0.379085380 C5 C 0.137606200 0.788597390 0.203937160 C6 C 0.121406520 1.097334640 0.212327740 C7 C 0.145067980 0.642801780 0.148328280 C8 C 0.136109800 0.804062150 -0.000999510 C9 C 0.144290060 0.651355910 0.047324240 C10 C 0.128740680 0.947471460 0.053387620 C11 C 0.125491150 1.045253800 0.524161420 C12 C 0.118995320 1.180645310 0.688166980 C13 C 0.116968560 1.203723760 0.480684580 C14 C 0.132569330 0.905630000 0.465152920 C15 C 0.110724570 1.334879730 0.640301110 C16 C 0.126924360 1.026142460 0.631910560 C17 C 0.103262760 1.480675330 0.695909930 C18 C 0.112220870 1.319414990 0.845237750 C19 C 0.104040610 1.472121220 0.796914000 C20 C 0.119589990 1.176005670 0.790850620 N1 N 0.138320580 0.781710540 0.304495420 N2 N 0.110010230 1.341766580 0.539742920 O1 O 0.114061230 1.233976820 0.173283130 O2 O 0.134269480 0.889500320 0.670955180 H1 H 0.144497350 0.670261770 0.337041550 H2 H 0.109333330 1.336728650 0.342850680 H3 H 0.151416430 0.524408560 0.185235410 H4 H 0.135588760 0.808862020 -0.080190510 H5 H 0.150113780 0.538194530 0.005209860 H6 H 0.122282710 1.067845860 0.019156640 H7 H 0.103833490 1.453215320 0.507196680 H8 H 0.138997550 0.786748460 0.501387620 H9 H 0.096914270 1.599068580 0.659002890 H10 H 0.112741850 1.314615130 0.924428790 H11 H 0.098216850 1.585282630 0.839028480 H12 H 0.126047990 1.055631280 0.825081660 C21 C 0.370074140 0.700718590 0.715389610 C22 C 0.359523940 0.573232610 0.551243620 C23 C 0.370633730 0.544451710 0.758375220 C24 C 0.374865080 0.835522500 0.774698760 C25 C 0.360419160 0.420944530 0.598621090 C26 C 0.364391760 0.722630230 0.607841820 C27 C 0.355697940 0.280034720 0.542692650 C28 C 0.349240660 0.442286360 0.394017650 C29 C 0.350190460 0.291470820 0.441855860 C30 C 0.353896140 0.580879600 0.448717970 C31 C 0.380765670 0.662447920 0.919107750 C32 C 0.391315940 0.789933880 1.083253770 C33 C 0.380206150 0.818714780 0.876122180 C34 C 0.375974700 0.527644050 0.859798670 C35 C 0.390420720 0.942221970 1.035876300 C36 C 0.386448020 0.640536320 1.026655610 C37 C 0.395141970 1.083131740 1.091804680 C38 C 0.401599320 0.920880080 1.240479710 C39 C 0.400649520 1.071695610 1.192641500 C40 C 0.396943840 0.782286840 1.185779390 N3 N 0.365894980 0.411170240 0.699018710 N4 N 0.384944870 0.951996280 0.935478750 O3 O 0.363814390 0.857425920 0.569223500 O4 O 0.387025560 0.505740540 1.065273930 H13 H 0.366218910 0.301333260 0.731226400 H14 H 0.374267760 0.952845430 0.738836480 H15 H 0.356395130 0.163129950 0.579224600 H16 H 0.344912420 0.449379930 0.314951940 H17 H 0.346555010 0.182089710 0.399493560 H18 H 0.353384220 0.699630840 0.414862990 H19 H 0.384620900 1.061833250 0.903270960 H20 H 0.376572020 0.410321110 0.895660950 H21 H 0.394444820 1.200036510 1.055272830 H22 H 0.405927630 0.913786480 1.319545450 H23 H 0.404285010 1.181076730 1.235003900 H24 H 0.397455730 0.663535620 1.219634440 #END data_-167.571_quin_opt_61_7462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.5174 _cell_length_b 12.967 _cell_length_c 7.0748 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635326340 0.375796320 1.063263930 C2 C 0.558518400 0.376383980 1.083194270 C3 C 0.636770120 0.376750430 1.263717510 C4 C 0.671811360 0.375013340 0.959848510 C5 C 0.562076050 0.377366000 1.282478310 C6 C 0.595382410 0.375570500 0.961973090 C7 C 0.526310490 0.378141570 1.394972640 C8 C 0.484074070 0.376922960 1.111898480 C9 C 0.487957800 0.377908890 1.309912440 C10 C 0.519132620 0.376188900 1.001018370 C11 C 0.711300150 0.376095040 1.251670390 C12 C 0.788108110 0.375507450 1.231740070 C13 C 0.709856390 0.375140990 1.051216830 C14 C 0.674815160 0.376877980 1.355085830 C15 C 0.784550460 0.374525420 1.032456020 C16 C 0.751244110 0.376320820 1.352961250 C17 C 0.820315990 0.373749890 0.919961660 C18 C 0.862552420 0.374968570 1.203035840 C19 C 0.858668690 0.373982640 1.005021880 C20 C 0.827493870 0.375702630 1.313915950 N1 N 0.600418750 0.377561750 1.365431460 N2 N 0.746207780 0.374329640 0.949502910 O1 O 0.593533950 0.374736320 0.787956840 O2 O 0.753092570 0.377155170 1.526977510 H1 H 0.602202920 0.378053990 1.507842540 H2 H 0.669323620 0.374314770 0.806754210 H3 H 0.529105170 0.378896590 1.548070730 H4 H 0.453818210 0.376763420 1.047229590 H5 H 0.460604890 0.378483070 1.398007090 H6 H 0.517568650 0.375441630 0.847840540 H7 H 0.744423570 0.373837370 0.807091770 H8 H 0.677302900 0.377576550 1.508180130 H9 H 0.817521350 0.372994900 0.766863630 H10 H 0.892808300 0.375128180 1.267704760 H11 H 0.886021640 0.373408490 0.916927280 H12 H 0.829057870 0.376449860 1.467093810 #END data_-167.556_quin_opt_62_13260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 26.2854 _cell_length_b 27.5705 _cell_length_c 4.1401 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345184190 0.040862990 0.440940540 C2 C 0.330260120 0.119890170 0.722291090 C3 C 0.294770800 0.043339500 0.319468960 C4 C 0.375996930 0.001482360 0.361513470 C5 C 0.280406350 0.120168680 0.593554150 C6 C 0.365606650 0.079757080 0.651864690 C7 C 0.247402320 0.159002510 0.664868500 C8 C 0.313438460 0.196688000 0.989362220 C9 C 0.263945250 0.196604850 0.860147130 C10 C 0.345939050 0.158603140 0.919883580 C11 C 0.307431690 -0.033172520 0.041941040 C12 C 0.322355730 -0.112199740 -0.239409400 C13 C 0.357845060 -0.035649060 0.163412720 C14 C 0.276618950 0.006208090 0.121367890 C15 C 0.372209510 -0.112478250 -0.110672470 C16 C 0.287009230 -0.072066630 -0.168983330 C17 C 0.405213530 -0.151312050 -0.181986600 C18 C 0.339177390 -0.188997570 -0.506480220 C19 C 0.388670590 -0.188914420 -0.377265140 C20 C 0.306676790 -0.150912710 -0.437001580 N1 N 0.264398510 0.082541170 0.399464850 N2 N 0.388217350 -0.074850750 0.083416620 O1 O 0.409296110 0.078218660 0.759560440 O2 O 0.243319740 -0.070528260 -0.276678640 H1 H 0.228710590 0.083565560 0.309818700 H2 H 0.414317650 0.001004080 0.459621150 H3 H 0.209110400 0.159153240 0.565735330 H4 H 0.325872500 0.226397110 1.142037690 H5 H 0.238188950 0.226351590 0.913422240 H6 H 0.384406950 0.157187190 1.014410330 H7 H 0.423905280 -0.075875090 0.173062880 H8 H 0.238298230 0.006686370 0.023260220 H9 H 0.443505450 -0.151462830 -0.082853540 H10 H 0.326743320 -0.218706720 -0.659155580 H11 H 0.414426880 -0.218661220 -0.430540340 H12 H 0.268208900 -0.149496790 -0.531528540 C21 C 0.948454030 0.471217550 0.240067130 C22 C 0.933391540 0.394461110 -0.067631400 C23 C 0.895642050 0.472874580 0.310246320 C24 C 0.980451320 0.507564880 0.356241010 C25 C 0.881154440 0.398241630 0.010694260 C26 C 0.970139950 0.431182580 0.044232940 C27 C 0.846852380 0.362611620 -0.099505310 C28 C 0.916316970 0.320057890 -0.362653690 C29 C 0.864456240 0.324166020 -0.283433390 C30 C 0.950099720 0.354990160 -0.254903890 C31 C 0.908339750 0.547332530 0.611471040 C32 C 0.923402230 0.624089010 0.919169460 C33 C 0.961151720 0.545675530 0.541291740 C34 C 0.876342450 0.510985220 0.495297380 C35 C 0.975639330 0.620308480 0.840843800 C36 C 0.886653820 0.587367520 0.807305450 C37 C 1.009941390 0.655938480 0.951043160 C38 C 0.940476790 0.698492240 1.214191420 C39 C 0.992337520 0.694384110 1.134971130 C40 C 0.906694040 0.663559970 1.106441620 N3 N 0.864108570 0.436668320 0.193975970 N4 N 0.992685200 0.581881820 0.657562310 O3 O 1.015911610 0.429146820 -0.019098700 O4 O 0.840882150 0.589403330 0.870636650 H13 H 0.826700090 0.438558760 0.247407180 H14 H 1.020607570 0.504920110 0.296923020 H15 H 0.806729490 0.365577730 -0.039083230 H16 H 0.929559920 0.289734390 -0.507003570 H17 H 0.837680110 0.296911790 -0.366976150 H18 H 0.990399300 0.353258160 -0.310360590 H19 H 1.030093690 0.579991330 0.604131000 H20 H 0.836186200 0.513630000 0.554615370 H21 H 1.050064270 0.652972410 0.890621180 H22 H 0.927233830 0.728815770 1.358541190 H23 H 1.019113640 0.721638390 1.218513980 H24 H 0.866394460 0.665291980 1.161898540 #END data_-167.554_quin_opt_14_5086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0854 _cell_length_b 11.8161 _cell_length_c 21.4861 _cell_angle_alpha 90.0 _cell_angle_beta 56.6759 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.542601840 0.535333510 0.905468230 C2 C 0.688677220 0.358271170 0.829468840 C3 C 0.345834770 0.525773740 0.903774180 C4 C 0.563927900 0.625438950 0.943061690 C5 C 0.488534540 0.353652270 0.829847510 C6 C 0.726444280 0.450420850 0.867677750 C7 C 0.456844600 0.264583150 0.792850040 C8 C 0.821116590 0.186010170 0.755708150 C9 C 0.621510530 0.182226230 0.756420570 C10 C 0.852796600 0.273375000 0.791966080 C11 C 0.196932590 0.697045440 0.977479170 C12 C 0.050857230 0.874107850 1.053478530 C13 C 0.393699680 0.706605280 0.979173190 C14 C 0.175606410 0.606940040 0.939885760 C15 C 0.250999910 0.878726750 1.053099850 C16 C 0.013090040 0.781958140 1.015269700 C17 C 0.282689970 0.967795830 1.090097280 C18 C -0.081582010 1.046368890 1.127239140 C19 C 0.118024050 1.050152820 1.126526730 C20 C -0.113262010 0.959004060 1.090981210 N1 N 0.325900260 0.436105570 0.866316210 N2 N 0.413634070 0.796273490 1.016631200 O1 O 0.898531980 0.457352080 0.868567820 O2 O -0.158997510 0.775027010 1.014379520 H1 H 0.184304250 0.430942210 0.865969720 H2 H 0.717208210 0.629582880 0.942977700 H3 H 0.302955330 0.261176160 0.793201010 H4 H 0.948679460 0.120891150 0.726924150 H5 H 0.595256230 0.113958220 0.728110970 H6 H 1.004128980 0.279613240 0.792819420 H7 H 0.555230180 0.801436740 1.016977670 H8 H 0.022326100 0.602796110 0.939969740 H9 H 0.436579140 0.971202930 1.089746330 H10 H -0.209144850 1.111487980 1.156023110 H11 H 0.144278250 1.118420950 1.154836340 H12 H -0.264594520 0.952765850 1.090127920 #END data_-167.511_quin_opt_14_8739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 7.3308 _cell_length_b 14.3991 _cell_length_c 14.3826 _cell_angle_alpha 90.0 _cell_angle_beta 95.736 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163546510 0.433242110 0.689539070 C2 C 0.099783760 0.371875200 0.526817440 C3 C 0.270901060 0.504480800 0.653981940 C4 C 0.144098950 0.429633530 0.784892690 C5 C 0.208633020 0.444561570 0.495863850 C6 C 0.071374070 0.362359940 0.626385870 C7 C 0.233508350 0.452002660 0.400247140 C8 C 0.042835610 0.315712100 0.367288990 C9 C 0.151346440 0.388238990 0.337255640 C10 C 0.018171930 0.308190220 0.461136340 C11 C 0.336453360 0.566635140 0.810460780 C12 C 0.400216230 0.628002040 0.973182430 C13 C 0.229098930 0.495396430 0.846017940 C14 C 0.355900910 0.570243770 0.715107200 C15 C 0.291366970 0.555315670 1.004136030 C16 C 0.428625790 0.637517360 0.873614020 C17 C 0.266491650 0.547874520 1.099752700 C18 C 0.457164520 0.684165060 1.132710880 C19 C 0.348653680 0.611638170 1.162744220 C20 C 0.481828200 0.691686940 1.038863530 N1 N 0.289632600 0.507595020 0.559236540 N2 N 0.210367380 0.492282260 0.940763390 O1 O -0.022411460 0.299992440 0.656021200 O2 O 0.522411570 0.699884770 0.843978710 H1 H 0.366374090 0.558974900 0.535521980 H2 H 0.060799010 0.373982620 0.809186430 H3 H 0.317191720 0.507897510 0.376594770 H4 H -0.020676360 0.266252830 0.317129460 H5 H 0.171418250 0.394664040 0.263729740 H6 H -0.064339920 0.253353940 0.487351920 H7 H 0.133625780 0.440902350 0.964477870 H8 H 0.439200850 0.625894680 0.690813460 H9 H 0.182808400 0.491979700 1.123405140 H10 H 0.520676610 0.733624310 1.182870450 H11 H 0.328581980 0.605213160 1.236270200 H12 H 0.564340040 0.746523270 1.012648000 C21 C 0.836453490 0.566635120 0.310460930 C22 C 0.900216240 0.628002030 0.473182560 C23 C 0.729098940 0.495396430 0.346018060 C24 C 0.855901050 0.570243690 0.215107310 C25 C 0.791366980 0.555315660 0.504136150 C26 C 0.928625930 0.637517290 0.373614130 C27 C 0.766491650 0.547874570 0.599752860 C28 C 0.957164390 0.684165120 0.632711010 C29 C 0.848653560 0.611638230 0.662744360 C30 C 0.981828070 0.691687000 0.538863660 C31 C 0.663546640 0.433242080 0.189539220 C32 C 0.599783770 0.371875190 0.026817570 C33 C 0.770901070 0.504480790 0.153982060 C34 C 0.644099090 0.429633460 0.284892800 C35 C 0.708633030 0.444561560 -0.004136030 C36 C 0.571374210 0.362359860 0.126385980 C37 C 0.733508350 0.452002710 -0.099752700 C38 C 0.542835480 0.315712160 -0.132710880 C39 C 0.651346320 0.388239060 -0.162744220 C40 C 0.518171800 0.308190290 -0.038863530 N3 N 0.710367400 0.492282200 0.440763460 N4 N 0.789632620 0.507594960 0.059236610 O3 O 1.022411460 0.699884780 0.343978800 O4 O 0.477588430 0.299992450 0.156021290 H13 H 0.633625910 0.440902330 0.464478020 H14 H 0.939200990 0.625894600 0.190813570 H15 H 0.682808280 0.491979710 0.623405230 H16 H 1.020676360 0.733624390 0.682870540 H17 H 0.828581740 0.605213190 0.736270260 H18 H 1.064339920 0.746523290 0.512648080 H19 H 0.866374220 0.558974880 0.035522130 H20 H 0.560799150 0.373982540 0.309186540 H21 H 0.817191600 0.507897530 -0.123405140 H22 H 0.479323390 0.266252910 -0.182870440 H23 H 0.671418020 0.394664060 -0.236270200 H24 H 0.435659960 0.253353950 -0.012648000 #END data_-167.476_quin_opt_14_7538__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.0023 _cell_length_b 7.0804 _cell_length_c 32.7134 _cell_angle_alpha 90.0 _cell_angle_beta 125.8447 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749660780 -0.087683770 0.502851160 C2 C 0.755547660 -0.104957470 0.580063900 C3 C 0.750062680 -0.288028820 0.501797840 C4 C 0.746520050 0.014396190 0.465972910 C5 C 0.755880040 -0.304207160 0.576897580 C6 C 0.752447620 0.014900480 0.542785750 C7 C 0.758896460 -0.415383060 0.613057870 C8 C 0.761126010 -0.131078480 0.654897880 C9 C 0.761454550 -0.329070450 0.651404810 C10 C 0.758225840 -0.021491570 0.619459380 C11 C 0.744128720 -0.278552360 0.426855640 C12 C 0.738241980 -0.261278680 0.349642900 C13 C 0.743726960 -0.078207330 0.427908970 C14 C 0.747269380 -0.380632360 0.463733850 C15 C 0.737909600 -0.062028990 0.352809230 C16 C 0.741341800 -0.381136640 0.386921010 C17 C 0.734893260 0.049146930 0.316648970 C18 C 0.732663840 -0.235157660 0.274808970 C19 C 0.732335300 -0.037165700 0.278302040 C20 C 0.735564000 -0.344744570 0.310247470 N1 N 0.753263600 -0.388413710 0.538548940 N2 N 0.740525970 0.022177530 0.391157830 O1 O 0.752124550 0.188843090 0.544295350 O2 O 0.741665230 -0.555079270 0.385411460 H1 H 0.753130220 -0.530771600 0.536987710 H2 H 0.746360840 0.167454970 0.468175020 H3 H 0.759149080 -0.568456880 0.610563810 H4 H 0.763174910 -0.065419810 0.685157500 H5 H 0.763709030 -0.416154810 0.679055570 H6 H 0.757911520 0.131619420 0.620721230 H7 H 0.740659280 0.164535470 0.392719100 H8 H 0.747428590 -0.533691130 0.461531750 H9 H 0.734640690 0.202220700 0.319143000 H10 H 0.730615080 -0.300816360 0.244549350 H11 H 0.730080880 0.049918610 0.250651240 H12 H 0.735878260 -0.497855590 0.308985580 #END data_-167.463_quin_opt_20_31443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 14.0274 _cell_length_b 32.4841 _cell_length_c 7.075 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 67.5609 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374061400 0.775106740 1.073437210 C2 C 0.370739370 0.698678940 1.064824640 C3 C 0.377015910 0.774644130 0.872944260 C4 C 0.374234180 0.812308710 1.171393640 C5 C 0.373823420 0.700317470 0.865190790 C6 C 0.370731030 0.736415530 1.180517620 C7 C 0.373768760 0.663751800 0.758055870 C8 C 0.367579050 0.624527380 1.047095480 C9 C 0.370672240 0.626499490 0.848683050 C10 C 0.367652950 0.660370940 1.152722570 C11 C 0.380224250 0.848757140 0.874011530 C12 C 0.383546350 0.925184950 0.882624080 C13 C 0.377269800 0.849219750 1.074504460 C14 C 0.380051440 0.811555200 0.776055070 C15 C 0.380462290 0.923546420 1.082257930 C16 C 0.383554580 0.887448380 0.766931090 C17 C 0.380516990 0.960112050 1.189392880 C18 C 0.386706770 0.999336480 0.900353250 C19 C 0.383613580 0.997364360 1.098765690 C20 C 0.386632870 0.963492910 0.794726170 N1 N 0.376862260 0.737584440 0.776669410 N2 N 0.377423420 0.886279470 1.170779270 O1 O 0.368128510 0.736228120 1.354655270 O2 O 0.386157280 0.887635770 0.592793430 H1 H 0.378816220 0.738039900 0.634112730 H2 H 0.371933870 0.811283530 1.324722490 H3 H 0.376141930 0.665071510 0.604680030 H4 H 0.365183630 0.595114430 1.116158590 H5 H 0.370631260 0.598520180 0.764688010 H6 H 0.365352480 0.660270810 1.305997550 H7 H 0.375469430 0.885823990 1.313336010 H8 H 0.382351740 0.812580380 0.622726220 H9 H 0.378143850 0.958792380 1.342768670 H10 H 0.389102260 1.028749430 0.831290120 H11 H 0.383654600 1.025343710 1.182760670 H12 H 0.388933310 0.963593070 0.641451150 C21 C 0.375847000 1.352133640 -0.343086450 C22 C 0.379845390 1.428453340 -0.336259750 C23 C 0.382265440 1.351199700 -0.142866390 C24 C 0.370857700 1.315655310 -0.440048180 C25 C 0.386180720 1.425409350 -0.136851410 C26 C 0.374321240 1.391544430 -0.450925530 C27 C 0.391385790 1.461203850 -0.030705920 C28 C 0.383948660 1.502460810 -0.320271440 C29 C 0.390240770 1.499087780 -0.122075830 C30 C 0.378855850 1.467367380 -0.424929420 C31 C 0.378501350 1.277182200 -0.142204910 C32 C 0.374503020 1.200862480 -0.149031600 C33 C 0.372082970 1.278116120 -0.342424960 C34 C 0.383490610 1.313660520 -0.045243150 C35 C 0.368167690 1.203906480 -0.348439940 C36 C 0.380027070 1.237771400 -0.034365800 C37 C 0.362962670 1.168112000 -0.454585460 C38 C 0.370399870 1.126855010 -0.165019920 C39 C 0.364107760 1.130228040 -0.363215540 C40 C 0.375492670 1.161948430 -0.060361950 N3 N 0.387231210 1.387534680 -0.047582760 N4 N 0.367117180 1.241781120 -0.437708550 O3 O 0.368765600 1.392947790 -0.624839330 O4 O 0.385582880 1.236368000 0.139548000 H13 H 0.391577510 1.386148980 0.094807870 H14 H 0.366037390 1.317740330 -0.593201510 H15 H 0.396251130 1.458804050 0.122498030 H16 H 0.383136380 1.532350840 -0.389924920 H17 H 0.394259320 1.526472910 -0.038838960 H18 H 0.373950180 1.468542150 -0.578005190 H19 H 0.362770840 1.243166860 -0.580099240 H20 H 0.388310920 1.311575500 0.107910180 H21 H 0.358097350 1.170511750 -0.607789360 H22 H 0.371212210 1.096964950 -0.095366440 H23 H 0.360089230 1.102842860 -0.446452360 H24 H 0.380398310 1.160773640 0.092713850 #END data_-167.456_quin_opt_61_8736__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,1/2+y,+z 4 1/2+x,+y,1/2-z _cell_length_a 7.0528 _cell_length_b 14.6691 _cell_length_c 29.626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394612040 0.168851400 0.114378300 C2 C 0.398769130 0.080417580 0.186569870 C3 C 0.415230500 0.085488470 0.090581700 C4 C 0.382859620 0.250630100 0.090582520 C5 C 0.419295330 -0.000245080 0.160856690 C6 C 0.385276600 0.170133780 0.164397460 C7 C 0.431878680 -0.085121700 0.182940110 C8 C 0.403627110 -0.009274790 0.255489640 C9 C 0.424035640 -0.089059210 0.229602650 C10 C 0.391282970 0.074184240 0.233911390 C11 C 0.411728160 0.168203300 0.019714180 C12 C 0.407571200 0.256637130 -0.052477410 C13 C 0.391109830 0.251566240 0.043510770 C14 C 0.423480510 0.086424600 0.043509930 C15 C 0.387044990 0.337299780 -0.026764220 C16 C 0.421063540 0.166920920 -0.030305010 C17 C 0.374461710 0.422176390 -0.048847620 C18 C 0.402713400 0.346329500 -0.121397160 C19 C 0.382304870 0.426113910 -0.095510160 C20 C 0.415057540 0.262870460 -0.099818910 N1 N 0.426872290 0.004572100 0.114438780 N2 N 0.379467970 0.332482620 0.019653660 O1 O 0.367375980 0.241881650 0.185632000 O2 O 0.438964470 0.095173060 -0.051539550 H1 H 0.441168950 -0.053876190 0.096794510 H2 H 0.367189340 0.312856680 0.110099300 H3 H 0.447647850 -0.147025840 0.163126580 H4 H 0.397713250 -0.013410540 0.292029300 H5 H 0.433818740 -0.154846110 0.246260900 H6 H 0.375501200 0.137405130 0.252541700 H7 H 0.365171250 0.390930880 0.037297980 H8 H 0.439150800 0.024198020 0.023993160 H9 H 0.358692600 0.484080560 -0.029034130 H10 H 0.408627390 0.350465260 -0.157936830 H11 H 0.372521840 0.491900840 -0.112168460 H12 H 0.430839250 0.199649580 -0.118449240 C21 C -0.105387960 0.280607690 0.885621700 C22 C -0.101230880 0.369041510 0.813430130 C23 C -0.084769510 0.363970620 0.909418300 C24 C -0.117140380 0.198828990 0.909417470 C25 C -0.080704680 0.449704160 0.839143310 C26 C -0.114723410 0.279325310 0.835602540 C27 C -0.068121330 0.534580780 0.817059890 C28 C -0.096372890 0.458733880 0.744510360 C29 C -0.075964360 0.538518300 0.770397350 C30 C -0.108717040 0.375274850 0.766088610 C31 C -0.088271840 0.281255790 0.980285820 C32 C -0.092428800 0.192821960 1.052477410 C33 C -0.108890170 0.197892850 0.956489230 C34 C -0.076519490 0.363034480 0.956490070 C35 C -0.112955000 0.112159310 1.026764220 C36 C -0.078936460 0.282538160 1.030305010 C37 C -0.125538290 0.027282700 1.048847620 C38 C -0.097286600 0.103129590 1.121397160 C39 C -0.117695130 0.023345170 1.095510160 C40 C -0.084942460 0.186588620 1.099818910 N3 N -0.073127710 0.444886990 0.885561220 N4 N -0.120532030 0.116976470 0.980346340 O3 O -0.132624020 0.207577430 0.814368000 O4 O -0.061035530 0.354286020 1.051539550 H13 H -0.058831060 0.503335270 0.903205490 H14 H -0.132810660 0.136602400 0.889900700 H15 H -0.052352160 0.596484930 0.836873420 H16 H -0.102286760 0.462869630 0.707970700 H17 H -0.066181270 0.604305200 0.753739100 H18 H -0.124498800 0.312053960 0.747458300 H19 H -0.134828750 0.058528210 0.962702020 H20 H -0.060849200 0.425261060 0.976006840 H21 H -0.141307390 -0.034621470 1.029034130 H22 H -0.091372600 0.098993830 1.157936830 H23 H -0.127478150 -0.042441760 1.112168460 H24 H -0.069160750 0.249809500 1.118449240 #END data_-167.450_quin_opt_5_8227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 18.3811 _cell_length_b 7.0682 _cell_length_c 11.7819 _cell_angle_alpha 81.4323 _cell_angle_beta 98.569 _cell_angle_gamma 81.9024 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335060090 0.848163620 0.031506590 C2 C 0.414880710 0.831583470 -0.122311890 C3 C 0.336337480 0.645238810 0.040477950 C4 C 0.295875530 0.951098530 0.101770270 C5 C 0.413924840 0.629757560 -0.109163480 C6 C 0.375023310 0.952537200 -0.051871090 C7 C 0.452517380 0.517587310 -0.177668860 C8 C 0.492419680 0.805991070 -0.271052420 C9 C 0.491101380 0.605438870 -0.257296520 C10 C 0.454564360 0.916569550 -0.203942880 C11 C 0.259056180 0.653911590 0.190051060 C12 C 0.179235510 0.670491740 0.343869510 C13 C 0.257778740 0.856836400 0.181079680 C14 C 0.298240730 0.550976630 0.119787460 C15 C 0.180191380 0.872317650 0.330721110 C16 C 0.219092950 0.549537960 0.273428820 C17 C 0.141598840 0.984487940 0.399226400 C18 C 0.101696490 0.696084180 0.492609940 C19 C 0.103014790 0.896636380 0.478854030 C20 C 0.139551810 0.585505700 0.425500390 N1 N 0.375337960 0.544030720 -0.029598300 N2 N 0.218778250 0.958044440 0.251156010 O1 O 0.374536450 1.128723650 -0.060847950 O2 O 0.219579710 0.373351550 0.282405550 H1 H 0.375567050 0.399774310 -0.021555890 H2 H 0.296321780 1.106151300 0.092116890 H3 H 0.451718730 0.362533880 -0.167444770 H4 H 0.522884390 0.872836540 -0.333805630 H5 H 0.520661920 0.517558700 -0.309602940 H6 H 0.454077870 1.071650970 -0.211707810 H7 H 0.218549220 1.102300890 0.243113540 H8 H 0.297794490 0.395923860 0.129440850 H9 H 0.142397440 1.139541330 0.389002360 H10 H 0.071231730 0.629238710 0.555363120 H11 H 0.073454190 0.984516510 0.531160510 H12 H 0.140038300 0.430424230 0.433265410 C21 C 0.164589640 0.629281160 0.877301650 C22 C 0.084467770 0.644202320 1.030808750 C23 C 0.162133630 0.427795840 0.887406120 C24 C 0.204471370 0.716337840 0.798264550 C25 C 0.084256910 0.442910450 1.036686060 C26 C 0.125128180 0.748903900 0.949914980 C27 C 0.044915440 0.346448860 1.114847320 C28 C 0.006581570 0.649288620 1.180138400 C29 C 0.006741400 0.449116450 1.185297040 C30 C 0.045174570 0.744442870 1.103506150 C31 C 0.239664390 0.406057600 0.738826860 C32 C 0.319786310 0.391136380 0.585319790 C33 C 0.242120460 0.607542860 0.728722410 C34 C 0.199782670 0.319000880 0.817863880 C35 C 0.319997180 0.592428260 0.579442480 C36 C 0.279125860 0.286434830 0.666213450 C37 C 0.359338640 0.688889860 0.501281290 C38 C 0.397672560 0.386050050 0.435990240 C39 C 0.397512740 0.586222230 0.430831600 C40 C 0.359079570 0.290895810 0.512622490 N3 N 0.122446270 0.342368740 0.966098280 N4 N 0.281807820 0.692969940 0.650030180 O3 O 0.126636800 0.924089850 0.942314740 O4 O 0.277617340 0.111248800 0.673813830 H13 H 0.121381890 0.198949640 0.971628850 H14 H 0.204921940 0.870841090 0.793309350 H15 H 0.044817910 0.191779950 1.119241320 H16 H -0.023574100 0.727838410 1.235882460 H17 H -0.023404030 0.373290610 1.245183640 H18 H 0.046560640 0.898626490 1.096680820 H19 H 0.282872140 0.836389110 0.644499650 H20 H 0.199332100 0.164497640 0.822819080 H21 H 0.359436230 0.843558700 0.496887240 H22 H 0.427828290 0.307500210 0.380246210 H23 H 0.427658220 0.662047980 0.370944960 H24 H 0.357693500 0.136712170 0.519447740 #END data_-167.446_quin_opt_61_10797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 1/2-x,1/2+y,+z 4 1/2+x,+y,1/2-z _cell_length_a 12.1629 _cell_length_b 20.2799 _cell_length_c 12.2252 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.943344170 0.598057190 0.941605200 C2 C 1.140042790 0.562058600 0.938728160 C3 C 0.958355580 0.618777950 1.051460230 C4 C 0.841172050 0.605810710 0.891588300 C5 C 1.149569440 0.583680860 1.048339240 C6 C 1.035234070 0.568189120 0.879064150 C7 C 1.250775520 0.577216200 1.103432770 C8 C 1.331584530 0.528148530 0.941045580 C9 C 1.340162220 0.549798300 1.050024960 C10 C 1.232313970 0.534407710 0.886718020 C11 C 0.768204200 0.654506330 1.058196920 C12 C 0.571505520 0.690504890 1.061074000 C13 C 0.753192730 0.633785540 0.948341930 C14 C 0.870376260 0.646752850 1.108213820 C15 C 0.561978870 0.668882630 0.951462910 C16 C 0.676314240 0.684374430 1.120737980 C17 C 0.460772850 0.675347250 0.896369370 C18 C 0.379963780 0.724414890 1.058756600 C19 C 0.371386090 0.702765120 0.949777220 C20 C 0.479234340 0.718155710 1.113084160 N1 N 1.060019480 0.610899080 1.100583870 N2 N 0.651528790 0.641664440 0.899218290 O1 O 1.023714870 0.549912470 0.783587530 O2 O 0.687833390 0.702650990 1.216214660 H1 H 1.068811950 0.626099780 1.178702680 H2 H 0.833214730 0.589288110 0.807446730 H3 H 1.257937880 0.593857170 1.187651840 H4 H 1.402323590 0.506754730 0.900247930 H5 H 1.417763210 0.545076630 1.093276250 H6 H 1.222017630 0.518358190 0.802681650 H7 H 0.642736420 0.626463740 0.821099440 H8 H 0.878333580 0.663275440 1.192355400 H9 H 0.453610380 0.658706290 0.812150350 H10 H 0.309224680 0.745808660 1.099554290 H11 H 0.293785000 0.707486800 0.906525970 H12 H 0.489530640 0.734205270 1.197120540 C21 C 0.443344170 0.916923580 0.058394800 C22 C 0.640042790 0.952922170 0.061271840 C23 C 0.458355580 0.896202820 -0.051460230 C24 C 0.341172050 0.909170060 0.108411700 C25 C 0.649569440 0.931299910 -0.048339240 C26 C 0.535234070 0.946791650 0.120935850 C27 C 0.750775520 0.937764570 -0.103432770 C28 C 0.831584530 0.986832240 0.058954420 C29 C 0.840162220 0.965182470 -0.050024960 C30 C 0.732313980 0.980573060 0.113281980 C31 C 0.268204200 0.860474440 -0.058196920 C32 C 0.071505520 0.824475880 -0.061074000 C33 C 0.253192730 0.881195230 0.051658070 C34 C 0.370376260 0.868227920 -0.108213820 C35 C 0.061978870 0.846098140 0.048537090 C36 C 0.176314240 0.830606330 -0.120737980 C37 C -0.039227150 0.839633520 0.103630630 C38 C -0.120036220 0.790565880 -0.058756600 C39 C -0.128613910 0.812215650 0.050222780 C40 C -0.020765660 0.796825050 -0.113084160 N3 N 0.560019480 0.904081680 -0.100583870 N4 N 0.151528790 0.873316330 0.100781710 O3 O 0.523714870 0.965068300 0.216412470 O4 O 0.187833390 0.812329780 -0.216214660 H13 H 0.568811950 0.888880990 -0.178702680 H14 H 0.333214730 0.925692660 0.192553270 H15 H 0.757937880 0.921123600 -0.187651840 H16 H 0.902323590 1.008226040 0.099752070 H17 H 0.917763210 0.969904140 -0.093276250 H18 H 0.722017630 0.996622580 0.197318350 H19 H 0.142736420 0.888517030 0.178900560 H20 H 0.378333580 0.851705320 -0.192355400 H21 H -0.046389610 0.856274480 0.187849650 H22 H -0.190775320 0.769172110 -0.099554290 H23 H -0.206215000 0.807493970 0.093474030 H24 H -0.010469360 0.780775500 -0.197120540 #END data_-167.426_quin_opt_15_8391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7406 _cell_length_b 7.0599 _cell_length_c 15.2153 _cell_angle_alpha 90.0 _cell_angle_beta 120.5421 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148910430 1.235588940 0.622215750 C2 C 0.228018830 1.205535570 0.624617890 C3 C 0.147461230 1.035236410 0.627659580 C4 C 0.111327330 1.343860450 0.618558610 C5 C 0.224381210 1.006626290 0.629932150 C6 C 0.190028470 1.331664340 0.620408130 C7 C 0.261236020 0.889371670 0.633865890 C8 C 0.304712480 1.167023980 0.627277460 C9 C 0.300735930 0.969426950 0.632537160 C10 C 0.268579220 1.282567350 0.623376060 C11 C 0.070728740 1.057116280 0.625646720 C12 C -0.008379700 1.087169630 0.623244510 C13 C 0.072177910 1.257468790 0.620202830 C14 C 0.108311820 0.948844760 0.629303890 C15 C -0.004742070 1.286078920 0.617930260 C16 C 0.029610680 0.961040860 0.627454370 C17 C -0.041596860 1.403333560 0.613996480 C18 C -0.085073360 1.125681220 0.620584840 C19 C -0.081096810 1.323278240 0.615325140 C20 C -0.048940100 1.010137840 0.624486230 N1 N 0.184897540 0.928680620 0.631230070 N2 N 0.034741580 1.364024560 0.616632360 O1 O 0.191901720 1.505515570 0.615706260 O2 O 0.027737380 0.787189600 0.632156080 H1 H 0.183129540 0.786461040 0.635257790 H2 H 0.113855600 1.496692850 0.614413450 H3 H 0.258377830 0.736569480 0.637946060 H4 H 0.335870920 1.227742140 0.626283590 H5 H 0.328929090 0.877693970 0.635630460 H6 H 0.270166100 1.435609620 0.619248140 H7 H 0.036509630 1.506244190 0.612604680 H8 H 0.105783550 0.796012360 0.633449060 H9 H -0.038738730 1.556135690 0.609916270 H10 H -0.116231830 1.064963040 0.621578640 H11 H -0.109290020 1.415011190 0.612231810 H12 H -0.050527000 0.857095560 0.628614200 #END data_-167.408_quin_opt_14_6627__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0623 _cell_length_b 13.049 _cell_length_c 18.5283 _cell_angle_alpha 90.0 _cell_angle_beta 59.396 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493169090 0.130068600 0.943250550 C2 C 0.683814860 0.138956410 0.786765890 C3 C 0.289316260 0.125639460 0.945620140 C4 C 0.496303170 0.127788680 1.017848880 C5 C 0.475327960 0.134342510 0.793445700 C6 C 0.703658420 0.137065440 0.862188920 C7 C 0.461174700 0.136296500 0.720285050 C8 C 0.859243280 0.147296420 0.635067200 C9 C 0.651127500 0.142681940 0.642415170 C10 C 0.873720590 0.145422860 0.706784430 C11 C 0.097069290 0.116741290 1.097438640 C12 C -0.093576550 0.107853550 1.253923340 C13 C 0.300922050 0.121170500 1.095069090 C14 C 0.093935110 0.119021180 1.022840370 C15 C 0.114910350 0.112467450 1.247243530 C16 C -0.113420140 0.109744420 1.178500320 C17 C 0.129063700 0.110513510 1.320404130 C18 C -0.269004940 0.099513650 1.405622010 C19 C -0.060889170 0.104128120 1.398274030 C20 C -0.283482250 0.101387210 1.333904770 N1 N 0.287507440 0.127976340 0.871300230 N2 N 0.302730780 0.118833580 1.169389050 O1 O 0.882258030 0.140972950 0.858919510 O2 O -0.292019790 0.105837080 1.181769750 H1 H 0.140627550 0.124558530 0.874521620 H2 H 0.655786970 0.131360370 1.013219070 H3 H 0.300837780 0.132745420 0.725542130 H4 H 1.006665460 0.152294380 0.573630340 H5 H 0.638252220 0.144103970 0.586456160 H6 H 1.030761610 0.148842320 0.704034650 H7 H 0.449610820 0.122251370 1.166167570 H8 H -0.065548690 0.115449490 1.027470180 H9 H 0.289400460 0.114064610 1.315147130 H10 H -0.416427190 0.094515760 1.467058900 H11 H -0.048014050 0.102706120 1.454233120 H12 H -0.440523370 0.097967710 1.336654610 #END data_-167.368_quin_opt_14_9115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.9955 _cell_length_b 7.0931 _cell_length_c 25.4263 _cell_angle_alpha 90.0 _cell_angle_beta 36.3881 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387134310 0.697378350 0.232338250 C2 C 0.537063570 0.684856790 0.080635510 C3 C 0.399417590 0.896843440 0.225416860 C4 C 0.308780050 0.610129780 0.308989520 C5 C 0.545237610 0.884046920 0.077903090 C6 C 0.456715880 0.580099260 0.158877060 C7 C 0.622821320 0.980608080 0.002238050 C8 C 0.682982360 0.682038640 -0.066829390 C9 C 0.690447150 0.880105000 -0.068864290 C10 C 0.606925920 0.586779430 0.007359460 C11 C 0.254320330 0.916236680 0.372307390 C12 C 0.104391140 0.928758260 0.524010130 C13 C 0.242037120 0.716771600 0.379228780 C14 C 0.332674490 1.003485290 0.295656180 C15 C 0.096217090 0.729568120 0.526742550 C16 C 0.184738670 1.033515810 0.445768640 C17 C 0.018633490 0.633006920 0.602407520 C18 C -0.041527490 0.931576380 0.671474970 C19 C -0.048992270 0.733510020 0.673509870 C20 C 0.034528960 1.026835600 0.597286120 N1 N 0.477436240 0.982457510 0.149097700 N2 N 0.164018380 0.631157580 0.455548010 O1 O 0.447189480 0.406691640 0.163721110 O2 O 0.194265290 1.206923430 0.440924530 H1 H 0.484452300 1.124498630 0.145731610 H2 H 0.302104260 0.457206510 0.311550120 H3 H 0.628983340 1.133659830 0.000259340 H4 H 0.736531090 0.605166800 -0.123043700 H5 H 0.749897770 0.955999970 -0.126821930 H6 H 0.598401260 0.434164830 0.011751710 H7 H 0.157002340 0.489116400 0.458914020 H8 H 0.339350280 1.156408560 0.293095580 H9 H 0.012471430 0.479955240 0.604386300 H10 H -0.095076150 1.008448240 0.727689280 H11 H -0.108442920 0.657615120 0.731467580 H12 H 0.043053510 1.179450240 0.592893930 #END data_-167.348_quin_opt_15_18079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.7499 _cell_length_b 7.9057 _cell_length_c 34.2316 _cell_angle_alpha 90.0 _cell_angle_beta 69.6247 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448276430 0.649509250 0.643163980 C2 C 0.312802110 0.413327450 0.680917930 C3 C 0.549845390 0.547706490 0.640898300 C4 C 0.466306200 0.811368420 0.625939670 C5 C 0.417793030 0.318381690 0.677634640 C6 C 0.322768980 0.585754280 0.663664830 C7 C 0.405601140 0.153805130 0.694417130 C8 C 0.186125770 0.179402000 0.717410620 C9 C 0.291107240 0.086093370 0.713980510 C10 C 0.197775920 0.341065250 0.700974890 C11 C 0.684898200 0.772953570 0.604165090 C12 C 0.820372560 1.009135450 0.566411160 C13 C 0.583329280 0.874756410 0.606430780 C14 C 0.666868500 0.611094440 0.621389380 C15 C 0.715381640 1.104081200 0.569694450 C16 C 0.810405710 0.836708580 0.583664220 C17 C 0.727573470 1.268657720 0.552911990 C18 C 0.947048870 1.243060930 0.529918510 C19 C 0.842067400 1.336369560 0.533348620 C20 C 0.935398720 1.081397680 0.546354240 N1 N 0.531229280 0.387162570 0.658083020 N2 N 0.601945460 1.035300360 0.589246040 O1 O 0.233469980 0.672376460 0.665921970 O2 O 0.899704720 0.750086510 0.581407140 H1 H 0.604824280 0.316956460 0.656035260 H2 H 0.386113640 0.885063110 0.628361150 H3 H 0.486375850 0.081045350 0.691864740 H4 H 0.097003200 0.124705080 0.732829380 H5 H 0.282799390 -0.040879710 0.726789320 H6 H 0.119289980 0.417492330 0.702926140 H7 H 0.528350350 1.105506370 0.591293810 H8 H 0.747061060 0.537399750 0.618967890 H9 H 0.646798850 1.341417620 0.555464370 H10 H 1.036171470 1.297757920 0.514499770 H11 H 0.850375350 1.463342750 0.520539800 H12 H 1.013884720 1.004970640 0.544402970 #END data_-167.344_quin_opt_14_1067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0567 _cell_length_b 7.0561 _cell_length_c 39.862 _cell_angle_alpha 90.0 _cell_angle_beta 130.8043 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276447100 -0.243012590 0.014992240 C2 C 0.118099320 -0.222819800 -0.062277870 C3 C 0.284672540 -0.042068480 0.016819810 C4 C 0.349090020 -0.346783290 0.051513340 C5 C 0.130773860 -0.023055030 -0.058317690 C6 C 0.191191920 -0.344442510 -0.025399800 C7 C 0.059750440 0.089816010 -0.094104770 C8 C -0.035302950 -0.193836400 -0.137164150 C9 C -0.021959540 0.004653990 -0.132876300 C10 C 0.034366960 -0.305087920 -0.102081200 C11 C 0.438240560 -0.054349620 0.091793580 C12 C 0.596588520 -0.074542390 0.169063710 C13 C 0.430015300 -0.255293710 0.089966030 C14 C 0.365597600 0.049421110 0.055272500 C15 C 0.583913970 -0.274307170 0.165103530 C16 C 0.523495700 0.047080330 0.132185640 C17 C 0.654937430 -0.387178240 0.200890590 C18 C 0.749990990 -0.103525800 0.243949990 C19 C 0.736647580 -0.302016190 0.239662140 C20 C 0.680321090 0.007725710 0.208867050 N1 N 0.212346800 0.059995370 -0.019564250 N2 N 0.502341010 -0.357357530 0.126350110 O1 O 0.182798270 -0.518882730 -0.027586780 O2 O 0.531889750 0.221520550 0.134372650 H1 H 0.219347030 0.202756810 -0.017530060 H2 H 0.339991540 -0.500248840 0.048726720 H3 H 0.069617070 0.243283230 -0.091000310 H4 H -0.099671000 -0.258579890 -0.167744010 H5 H -0.076289060 0.093042460 -0.160246230 H6 H 0.027080350 -0.458638840 -0.103944670 H7 H 0.495340620 -0.500119020 0.124315880 H8 H 0.374696080 0.202886660 0.058059120 H9 H 0.645070950 -0.540645400 0.197786170 H10 H 0.814359230 -0.038782300 0.274529880 H11 H 0.790977260 -0.390404610 0.267032120 H12 H 0.687607670 0.161276660 0.210730530 #END data_-167.322_quin_opt_15_8525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 75.469 _cell_length_b 7.0753 _cell_length_c 36.7787 _cell_angle_alpha 90.0 _cell_angle_beta 171.316 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.040736480 0.170884890 -0.438037380 C2 C 0.150168240 0.147520920 -0.017509860 C3 C -0.046668040 -0.029444570 -0.450168680 C4 C -0.130352470 0.275906320 -0.635860830 C5 C 0.139016250 -0.051547260 -0.041162730 C6 C 0.059849020 0.270356660 -0.216988100 C7 C 0.226709960 -0.165610160 0.152488230 C8 C 0.335046400 0.115495690 0.389816550 C9 C 0.323104530 -0.082288850 0.364413320 C10 C 0.249109580 0.227911580 0.200030560 C11 C -0.232063330 -0.014056920 -0.858477370 C12 C -0.422968050 0.009307030 -1.279004910 C13 C -0.226131770 0.186272520 -0.846346090 C14 C -0.142447430 -0.119078380 -0.660654090 C15 C -0.411816060 0.208375210 -1.255352040 C16 C -0.332648920 -0.113528710 -1.079526820 C17 C -0.499509690 0.322438130 -1.449002830 C18 C -0.607846120 0.041332260 -1.686331170 C19 C -0.595904250 0.239116810 -1.660927940 C20 C -0.521909300 -0.071083630 -1.496545180 N1 N 0.042656100 -0.132761110 -0.253010970 N2 N -0.315455990 0.289589030 -1.043503970 O1 O 0.066473760 0.444239040 -0.203203350 O2 O -0.339273570 -0.287411110 -1.093311450 H1 H 0.036453620 -0.275040140 -0.265935730 H2 H -0.122363650 0.428842630 -0.618987200 H3 H 0.217989940 -0.318539710 0.133980640 H4 H 0.411069140 0.178792840 0.556960100 H5 H 0.390131070 -0.171580920 0.512447170 H6 H 0.254776870 0.380975080 0.211808170 H7 H -0.309253430 0.431868110 -1.030579020 H8 H -0.150436240 -0.272014690 -0.677527730 H9 H -0.490789740 0.475367640 -1.430495430 H10 H -0.683868850 -0.021964910 -1.853474740 H11 H -0.662930870 0.328408830 -1.808961990 H12 H -0.527576670 -0.224147160 -1.508322960 #END data_-167.313_quin_opt_62_12867__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 8.8309 _cell_length_b 43.1746 _cell_length_c 8.1633 _cell_angle_alpha 79.1011 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166688690 0.095175310 0.813355360 C2 C 0.006370370 0.055162160 0.997055480 C3 C 0.222576830 0.104931170 0.958497250 C4 C 0.218164390 0.109959530 0.656585620 C5 C 0.066456090 0.066001020 1.136678510 C6 C 0.053912610 0.069361690 0.826272960 C7 C 0.018972000 0.051997510 1.298586840 C8 C -0.146460730 0.016785720 1.182054110 C9 C -0.086019650 0.027743780 1.320019180 C10 C -0.100107420 0.030491030 1.022893100 C11 C 0.380191020 0.144060000 0.785650020 C12 C 0.540509300 0.184073180 0.601949870 C13 C 0.324302840 0.134304160 0.640508100 C14 C 0.328715410 0.129275790 0.942419720 C15 C 0.480423580 0.173234310 0.462326840 C16 C 0.492967200 0.169873630 0.772732390 C17 C 0.527907560 0.187237810 0.300418540 C18 C 0.693340260 0.222449630 0.416951260 C19 C 0.632899180 0.211491570 0.278986190 C20 C 0.646986930 0.208744320 0.576112270 N1 N 0.170900660 0.090149480 1.113711190 N2 N 0.375979110 0.149085860 0.485294130 O1 O 0.004123180 0.060573580 0.701583260 O2 O 0.542756440 0.178661770 0.897422080 H1 H 0.212437290 0.097447480 1.215172030 H2 H 0.172471690 0.101775280 0.548780120 H3 H 0.065263890 0.060357350 1.405715470 H4 H -0.228659700 -0.002236060 1.200761630 H5 H -0.121760780 0.017120620 1.445371080 H6 H -0.143784810 0.022786350 0.912997060 H7 H 0.334442410 0.141787840 0.383833350 H8 H 0.374408120 0.137460050 1.050225220 H9 H 0.481615730 0.178878010 0.193289870 H10 H 0.775539190 0.241471430 0.398243710 H11 H 0.668640360 0.222114760 0.153634230 H12 H 0.690664440 0.216449010 0.686008270 C21 C 0.833311310 0.595175310 -0.003705980 C22 C 0.993629630 0.555162160 -0.107379790 C23 C 0.777423170 0.604931170 -0.168359590 C24 C 0.781835610 0.609959530 0.123495310 C25 C 0.933543910 0.566001020 -0.268680550 C26 C 0.946087390 0.569361690 0.035003660 C27 C 0.981028000 0.551997520 -0.402581870 C28 C 1.146460730 0.516785720 -0.215625550 C29 C 1.086019650 0.527743780 -0.375506740 C30 C 1.100107410 0.530491030 -0.083875150 C31 C 0.619808980 0.644060010 -0.073770020 C32 C 0.459490700 0.684073180 0.029903770 C33 C 0.675697160 0.634304160 0.090883570 C34 C 0.671284580 0.629275790 -0.200971300 C35 C 0.519576420 0.673234320 0.191204530 C36 C 0.507032800 0.669873630 -0.112479650 C37 C 0.472092440 0.687237810 0.325105830 C38 C 0.306659740 0.722449630 0.138149480 C39 C 0.367100820 0.711491570 0.298030670 C40 C 0.353013060 0.708744320 0.006399080 N3 N 0.829099330 0.590149480 -0.294010150 N4 N 0.624020890 0.649085870 0.216534140 O3 O 0.995876820 0.560573580 0.177269570 O4 O 0.457243550 0.678661770 -0.254745630 H13 H 0.787562710 0.597447480 -0.410066990 H14 H 0.827528300 0.601775280 0.247669330 H15 H 0.934736110 0.560357350 -0.526430160 H16 H 1.228659700 0.497763940 -0.196289520 H17 H 1.121760770 0.517120620 -0.479612330 H18 H 1.143784800 0.522786350 0.041430240 H19 H 0.665557590 0.641787840 0.332590980 H20 H 0.625591880 0.637460050 -0.325145310 H21 H 0.518384260 0.678878010 0.448954110 H22 H 0.224460810 0.741471430 0.118813430 H23 H 0.331359630 0.722114760 0.402136250 H24 H 0.309335560 0.716449010 -0.118906290 #END data_-167.302_quin_opt_33_5908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 29.8769 _cell_length_b 13.4664 _cell_length_c 3.7888 _cell_angle_alpha 90.0 _cell_angle_beta 105.3516 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.513121390 0.424465960 0.110875660 C2 C 0.591938040 0.400500650 0.011833000 C3 C 0.510402030 0.320229690 0.156019160 C4 C 0.476270930 0.484828270 0.137857450 C5 C 0.587044660 0.297242670 0.059404490 C6 C 0.554797200 0.470205550 0.035286930 C7 C 0.623108310 0.232279840 0.035509110 C8 C 0.668285390 0.372387540 -0.081874950 C9 C 0.663062470 0.269847980 -0.034180620 C10 C 0.632933020 0.436380850 -0.058684700 C11 C 0.433900120 0.339695780 0.254114850 C12 C 0.355083440 0.363661080 0.353157290 C13 C 0.436619460 0.443932040 0.208971130 C14 C 0.470750560 0.279333470 0.227133220 C15 C 0.359976830 0.466919060 0.305585790 C16 C 0.392224290 0.293956190 0.329703740 C17 C 0.323913200 0.531881900 0.329481020 C18 C 0.278736090 0.391774180 0.446864860 C19 C 0.283959020 0.494313750 0.399170530 C20 C 0.314088460 0.327780870 0.423674610 N1 N 0.547118720 0.260773970 0.128720320 N2 N 0.399902750 0.503387750 0.236270140 O1 O 0.557771320 0.560590210 -0.004669530 O2 O 0.389250140 0.203571510 0.369659610 H1 H 0.544440650 0.186873130 0.162442350 H2 H 0.479767400 0.564190550 0.101442030 H3 H 0.619285580 0.152963640 0.072134850 H4 H 0.699787350 0.400754480 -0.136370570 H5 H 0.690635980 0.219094270 -0.051910740 H6 H 0.635488430 0.515954450 -0.093727620 H7 H 0.402580860 0.577288620 0.202548150 H8 H 0.467254090 0.199971180 0.263548640 H9 H 0.327735880 0.611198070 0.292855220 H10 H 0.247234100 0.363407220 0.501360260 H11 H 0.256385450 0.545067430 0.416900600 H12 H 0.311533040 0.248207260 0.458717700 C21 C 0.427189160 0.840476220 0.758017790 C22 C 0.341805430 0.851870240 0.692637190 C23 C 0.425786120 0.938666860 0.619603620 C24 C 0.469159330 0.789047500 0.854573590 C25 C 0.342757660 0.949427020 0.556298260 C26 C 0.384457350 0.791689240 0.801637680 C27 C 0.301452360 1.005304880 0.454066040 C28 C 0.258914900 0.867539000 0.622992150 C29 C 0.260246380 0.964462440 0.487715010 C30 C 0.299410390 0.812457180 0.723530860 C31 C 0.508538370 0.931224660 0.678373030 C32 C 0.593922110 0.919830620 0.743753400 C33 C 0.509941420 0.833034010 0.816786960 C34 C 0.466568230 0.982653410 0.581817340 C35 C 0.592969870 0.822273840 0.880092320 C36 C 0.551270210 0.980011670 0.634753250 C37 C 0.634275140 0.766395960 0.982324430 C38 C 0.676812610 0.904161820 0.813398090 C39 C 0.675481140 0.807238390 0.948675230 C40 C 0.636317120 0.959243640 0.712859370 N3 N 0.383986380 0.989246350 0.524196760 N4 N 0.551741190 0.782454540 0.912193940 O3 O 0.385016930 0.706464630 0.921429720 O4 O 0.550710620 1.065236220 0.514960640 H13 H 0.383844790 1.059050590 0.426968850 H14 H 0.468694790 0.714077590 0.959286410 H15 H 0.302252010 1.080250320 0.349362990 H16 H 0.226370630 0.836507390 0.647804140 H17 H 0.228628290 1.008216490 0.408192130 H18 H 0.299973950 0.737441140 0.829061840 H19 H 0.551882740 0.712650290 1.009421960 H20 H 0.467032770 1.057623320 0.477104520 H21 H 0.633475540 0.691450530 1.087027370 H22 H 0.709356900 0.935193420 0.788585870 H23 H 0.707099270 0.763484350 1.028197990 H24 H 0.635753600 1.034259710 0.607328510 #END data_-167.286_quin_opt_62_10556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2+x,+y,1/2-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 6.8337 _cell_length_b 40.045 _cell_length_c 13.9829 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.030212210 0.065981720 1.139200440 C2 C -0.075836370 0.004004190 1.136993680 C3 C -0.032782660 0.064763430 1.240613340 C4 C -0.006837760 0.096534900 1.092826740 C5 C -0.077229240 0.004500830 1.238153860 C6 C -0.052042860 0.035075590 1.081692780 C7 C -0.100247010 -0.025583590 1.289225180 C8 C -0.120074180 -0.056180480 1.139593120 C9 C -0.121275910 -0.055406170 1.240164300 C10 C -0.097555840 -0.026682380 1.089223710 C11 C 0.011590360 0.124811600 1.246435420 C12 C 0.057214410 0.186789140 1.248642200 C13 C 0.014160700 0.126029910 1.145022540 C14 C -0.011784000 0.094258430 1.292809140 C15 C 0.058607270 0.186292500 1.147482010 C16 C 0.033421100 0.155717750 1.303943110 C17 C 0.081624960 0.216376910 1.096410680 C18 C 0.101452020 0.246973810 1.246042750 C19 C 0.102653740 0.246199500 1.145471570 C20 C 0.078933670 0.217475710 1.296412160 N1 N -0.056119630 0.034339330 1.286149570 N2 N 0.037497750 0.156454020 1.099486330 O1 O -0.050143980 0.035654460 0.993559930 O2 O 0.031521900 0.155138880 1.392075960 H1 H -0.057158210 0.034076350 1.358318800 H2 H -0.005731250 0.096352830 1.015152520 H3 H -0.101282620 -0.025152540 1.366950370 H4 H -0.136728340 -0.079735470 1.102118240 H5 H -0.138860340 -0.078439840 1.280263020 H6 H -0.095823440 -0.026122580 1.011654830 H7 H 0.038536370 0.156716960 1.027317070 H8 H -0.012890520 0.094440510 1.370483370 H9 H 0.082660530 0.215945880 1.018685520 H10 H 0.118106050 0.270528810 1.283517640 H11 H 0.120238130 0.269233200 1.105372880 H12 H 0.077201360 0.216915920 1.373981050 C21 C -0.029929710 1.017701590 1.639196760 C22 C -0.075742040 1.079674990 1.636968860 C23 C -0.032630470 1.018921140 1.740608720 C24 C -0.006600300 0.987145580 1.592832910 C25 C -0.077082400 1.079183520 1.738129420 C26 C -0.051764320 1.048605330 1.581678920 C27 C -0.100234400 1.109267110 1.789190310 C28 C -0.120453520 1.139849580 1.639546590 C29 C -0.121555600 1.139081440 1.740118430 C30 C -0.097693610 1.110354650 1.589187860 C31 C 0.011467660 0.958867290 1.746449410 C32 C 0.057280130 0.896893890 1.748677320 C33 C 0.014168570 0.957647730 1.645037460 C34 C -0.011861800 0.989423280 1.792813280 C35 C 0.058620490 0.897385350 1.647516760 C36 C 0.033302220 0.927963530 1.803967270 C37 C 0.081772540 0.867301790 1.596455860 C38 C 0.101991800 0.836719310 1.746099590 C39 C 0.103093880 0.837487450 1.645527750 C40 C 0.079231890 0.866214240 1.796458320 N3 N -0.055780310 1.049351080 1.786135720 N4 N 0.037318350 0.927217770 1.599510490 O3 O -0.049790220 1.048024540 1.493546570 O4 O 0.031328450 0.928544320 1.892099630 H13 H -0.057590240 1.049600370 1.858301710 H14 H -0.005317370 0.987328330 1.515159350 H15 H -0.101225850 1.108840120 1.866915820 H16 H -0.137293470 1.163399070 1.602063220 H17 H -0.139352730 1.162112140 1.780208720 H18 H -0.095942210 1.109792150 1.511619250 H19 H 0.039128200 0.926968510 1.527344460 H20 H -0.013144720 0.989240530 1.870486840 H21 H 0.082764080 0.867728750 1.518730380 H22 H 0.118831890 0.813169810 1.783582970 H23 H 0.120891090 0.814456720 1.605437490 H24 H 0.077480440 0.866776720 1.874026950 #END data_-167.284_quin_opt_15_15437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4383 _cell_length_b 3.8812 _cell_length_c 28.1534 _cell_angle_alpha 90.0 _cell_angle_beta 79.8525 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409746090 1.898415220 0.964224560 C2 C 0.419558570 2.193977360 0.884140380 C3 C 0.357839960 1.892344130 0.965390580 C4 C 0.429282940 1.758104000 1.002413390 C5 C 0.367540220 2.179913400 0.887521560 C6 C 0.443604820 2.052424060 0.922766590 C7 C 0.345527250 2.317294320 0.850057290 C8 C 0.426654890 2.480195080 0.806488600 C9 C 0.374899640 2.464915330 0.810214360 C10 C 0.448388380 2.345617950 0.843219530 C11 C 0.346445850 1.605171640 1.043061650 C12 C 0.336633360 1.309609650 1.123145860 C13 C 0.398351960 1.611242880 1.041895660 C14 C 0.326908990 1.745482650 1.004872840 C15 C 0.388651710 1.323673610 1.119764680 C16 C 0.312587100 1.451162590 1.084519640 C17 C 0.410664680 1.186292900 1.157228930 C18 C 0.329537040 1.023392280 1.200797650 C19 C 0.381292280 1.038672030 1.197071890 C20 C 0.307803540 1.157969410 1.164066720 N1 N 0.338713630 2.032256360 0.927351900 N2 N 0.417478280 1.471330440 1.079934360 O1 O 0.488781410 2.059955970 0.921132050 O2 O 0.267410510 1.443631180 1.086154220 H1 H 0.301697750 2.024487070 0.928932120 H2 H 0.469194240 1.768134660 1.000083850 H3 H 0.305552630 2.306255850 0.852719210 H4 H 0.449198960 2.596681510 0.775055620 H5 H 0.357535040 2.569890960 0.781552640 H6 H 0.488143350 2.351967550 0.841843840 H7 H 0.454494190 1.479099800 1.078354090 H8 H 0.286997680 1.735451980 1.007202380 H9 H 0.450639290 1.197331310 1.154567060 H10 H 0.306992950 0.906906000 1.232230660 H11 H 0.398656870 0.933696340 1.225733650 H12 H 0.268048560 1.151619600 1.165442430 #END data_-167.255_quin_opt_15_12806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.7572 _cell_length_b 19.4384 _cell_length_c 22.8401 _cell_angle_alpha 90.0 _cell_angle_beta 97.7046 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314167510 0.919876480 0.549788850 C2 C 0.534130160 0.852468010 0.625937940 C3 C 0.161221660 0.870615870 0.553292020 C4 C 0.279262630 0.975552570 0.511330010 C5 C 0.375620880 0.805201810 0.627310670 C6 C 0.511297670 0.912911030 0.586644510 C7 C 0.401569970 0.747842740 0.665303080 C8 C 0.740319670 0.784799530 0.700005630 C9 C 0.581762720 0.738113380 0.701020950 C10 C 0.715353830 0.841167550 0.662737250 C11 C -0.057697770 0.934234010 0.479630150 C12 C -0.277660440 1.001642450 0.403481010 C13 C 0.095248060 0.983494590 0.476126930 C14 C -0.022793010 0.878557940 0.518088980 C15 C -0.119151150 1.048908660 0.402108280 C16 C -0.254828060 0.941199480 0.442774470 C17 C -0.145100120 1.106267700 0.364115890 C18 C -0.483849840 1.069310890 0.329413290 C19 C -0.325292880 1.115997040 0.328397980 C20 C -0.458883990 1.012942870 0.366681670 N1 N 0.197002760 0.815462910 0.591561970 N2 N 0.059466830 1.038647580 0.437856970 O1 O 0.645884320 0.955194870 0.584193570 O2 O -0.389414610 0.898915580 0.445225340 H1 H 0.085909810 0.781147520 0.593378350 H2 H 0.400319870 1.012041990 0.510010070 H3 H 0.279609240 0.711580570 0.666296630 H4 H 0.880675500 0.776507370 0.728237640 H5 H 0.600062650 0.693738050 0.730139480 H6 H 0.833622750 0.878443750 0.660522820 H7 H 0.170559930 1.072962960 0.436040640 H8 H -0.143850260 0.842068520 0.519408910 H9 H -0.023139530 1.142529880 0.363122280 H10 H -0.624205680 1.077603030 0.301181250 H11 H -0.343592950 1.160372380 0.299279400 H12 H -0.577153040 0.975666700 0.368896100 C21 C 0.141621670 0.299948940 0.960786150 C22 C -0.074207810 0.232504550 0.883688120 C23 C 0.296132860 0.251229020 0.957502850 C24 C 0.173794950 0.355389780 0.999601480 C25 C 0.085747690 0.185778080 0.882560540 C26 C -0.054272560 0.292664550 0.923324640 C27 C 0.062567590 0.128679780 0.844230070 C28 C -0.276314030 0.164826930 0.808710490 C29 C -0.116338190 0.118677410 0.807943100 C30 C -0.254067620 0.220937530 0.846309500 C31 C 0.511102150 0.314902320 1.032093410 C32 C 0.726931640 0.382346690 1.109191480 C33 C 0.356590970 0.363622220 1.035376750 C34 C 0.478928990 0.259461510 0.993278090 C35 C 0.566976150 0.429073170 1.110319060 C36 C 0.706996510 0.322186740 1.069554930 C37 C 0.590156120 0.486171430 1.148649520 C38 C 0.929037750 0.450024270 1.184169140 C39 C 0.769061910 0.496173790 1.184936530 C40 C 0.906791340 0.393913670 1.146570130 N3 N 0.263062290 0.196306670 0.918876210 N4 N 0.389661670 0.418544600 1.074003400 O3 O -0.190187290 0.334478370 0.925577240 O4 O 0.842911130 0.280372850 1.067302400 H13 H 0.375229330 0.162377350 0.917226440 H14 H 0.051613640 0.391464520 1.000735920 H15 H 0.185636160 0.092832320 0.843425610 H16 H -0.415634760 0.156325870 0.780031920 H17 H -0.132503390 0.074507230 0.778568230 H18 H -0.373508760 0.257800140 0.848350200 H19 H 0.277494490 0.452473910 1.075653120 H20 H 0.601110310 0.223386770 0.992143650 H21 H 0.467087680 0.522018900 1.149454020 H22 H 1.068358490 0.458525310 1.212847750 H23 H 0.785227250 0.540343980 1.214311450 H24 H 1.026232610 0.357051090 1.144529430 #END data_-167.252_quin_opt_33_2983 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 14.1701 _cell_length_b 8.1669 _cell_length_c 16.3478 _cell_angle_alpha 51.4813 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069340490 0.874116430 0.909611430 C2 C 0.061259510 0.876897500 1.061604360 C3 C 0.169200020 0.867821970 0.917580500 C4 C 0.026533700 0.875609360 0.832380940 C5 C 0.161034720 0.870641260 1.065327090 C6 C 0.009703140 0.879043710 0.982632950 C7 C 0.208515830 0.868740110 1.141662730 C8 C 0.058085190 0.879147680 1.209473940 C9 C 0.157306560 0.872941020 1.212479840 C10 C 0.011241050 0.881089230 1.134596020 C11 C 0.180657660 0.864652940 0.770564440 C12 C 0.188738660 0.861872010 0.618571430 C13 C 0.080798140 0.870947530 0.762595290 C14 C 0.223464470 0.863159930 0.847794900 C15 C 0.088963440 0.868128240 0.614848700 C16 C 0.240295030 0.859725580 0.697542890 C17 C 0.041482320 0.870029470 0.538513090 C18 C 0.191912970 0.859622040 0.470701810 C19 C 0.092691600 0.865828700 0.467695910 C20 C 0.238757110 0.857680490 0.545579730 N1 N 0.211194620 0.866451770 0.994433030 N2 N 0.038803570 0.872317660 0.685742730 O1 O -0.077125770 0.884514660 0.976890340 O2 O 0.327123950 0.854254980 0.703285390 H1 H 0.282310580 0.861579800 0.998718720 H2 H -0.050056390 0.880521120 0.829002690 H3 H 0.285181630 0.863933070 1.144401140 H4 H 0.018895740 0.882411070 1.265463910 H5 H 0.194641510 0.871364460 1.270989450 H6 H -0.065175760 0.885876740 1.129424990 H7 H -0.032312430 0.877189570 0.681457140 H8 H 0.300054560 0.858248170 0.851173140 H9 H -0.035183450 0.874836570 0.535774580 H10 H 0.231102440 0.856358780 0.414711770 H11 H 0.055356690 0.867405320 0.409186210 H12 H 0.315173940 0.852892910 0.550750740 C21 C 0.930658750 0.373690890 0.409680120 C22 C 0.938738030 0.376571680 0.561641820 C23 C 0.830802800 0.367125250 0.417734010 C24 C 0.973461860 0.375474740 0.332358530 C25 C 0.838968970 0.369851400 0.565509810 C26 C 0.990293510 0.378798780 0.482645150 C27 C 0.791489220 0.367834360 0.641881680 C28 C 0.941906780 0.379213050 0.709388800 C29 C 0.842692210 0.372494430 0.712554980 C30 C 0.988751160 0.381150920 0.634512120 C31 C 0.819340470 0.364337360 0.270598460 C32 C 0.811261180 0.361456430 0.118636780 C33 C 0.919196400 0.370902860 0.262544590 C34 C 0.776537330 0.362553580 0.347919980 C35 C 0.911030240 0.368176720 0.114768790 C36 C 0.759705680 0.359229540 0.197633360 C37 C 0.958510010 0.370193680 0.038396990 C38 C 0.808092440 0.358814850 -0.029110110 C39 C 0.907307010 0.365533470 -0.032276290 C40 C 0.761248060 0.356876980 0.045766570 N3 N 0.788813870 0.365314640 0.494724490 N4 N 0.961185320 0.372713550 0.185554030 O3 O 1.077118770 0.384545520 0.476816260 O4 O 0.672880420 0.353482450 0.203462360 H13 H 0.717690740 0.360981980 0.498841020 H14 H 1.050050330 0.380509660 0.328941830 H15 H 0.714828200 0.362666760 0.644732950 H16 H 0.981091990 0.382785380 0.765282010 H17 H 0.805356770 0.370943560 0.771056450 H18 H 1.065164080 0.386232110 0.629249180 H19 H 1.032308480 0.377046270 0.181437560 H20 H 0.699948870 0.357518670 0.351336680 H21 H 1.035170990 0.375361220 0.035545670 H22 H 0.768907210 0.355242380 -0.085003310 H23 H 0.944642410 0.367084270 -0.090777820 H24 H 0.684835120 0.351795860 0.051029440 #END data_-167.251_quin_opt_33_5631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 16.3883 _cell_length_b 15.9077 _cell_length_c 7.0881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 126.3233 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.018084330 0.631462790 0.381463880 C2 C 0.867278410 0.634427150 0.395271470 C3 C 1.009530590 0.626090990 0.181904500 C4 C 1.095078250 0.632594450 0.468134320 C5 C 0.862882320 0.628942620 0.195951910 C6 C 0.945986420 0.635954790 0.499450750 C7 C 0.786803170 0.627584870 0.099953560 C8 C 0.720625930 0.637128320 0.399332740 C9 C 0.716930110 0.631650360 0.201131910 C10 C 0.795218420 0.638445950 0.494040500 C11 C 1.155521950 0.623143020 0.161260760 C12 C 1.306327850 0.620178600 0.147453150 C13 C 1.164075670 0.628514760 0.360820110 C14 C 1.078528090 0.622011400 0.074590270 C15 C 1.310723940 0.625663120 0.346772710 C16 C 1.227619930 0.618651070 0.043273850 C17 C 1.386803020 0.627020840 0.442771100 C18 C 1.452980250 0.617477320 0.143391900 C19 C 1.456676070 0.622955280 0.341592730 C20 C 1.378387760 0.616159690 0.048684140 N1 N 0.932871380 0.624960530 0.096866930 N2 N 1.240734950 0.629645250 0.445857640 O1 O 0.952258120 0.640654990 0.672950220 O2 O 1.221348120 0.613950690 -0.130225630 H1 H 0.928379840 0.621292370 -0.045254060 H2 H 1.098899350 0.636738590 0.621152930 H3 H 0.783545270 0.623367650 -0.053198650 H4 H 0.665358750 0.640258640 0.476736450 H5 H 0.658646310 0.630586590 0.125666640 H6 H 0.800869600 0.642593140 0.646734880 H7 H 1.245226430 0.633313450 0.587978690 H8 H 1.074706990 0.617867260 -0.078428340 H9 H 1.390060970 0.631238030 0.595923250 H10 H 1.508247410 0.614346930 0.065988170 H11 H 1.514959930 0.624019020 0.417057940 H12 H 1.372736650 0.612012540 -0.104010290 C21 C 0.507581260 0.122953370 -0.524247060 C22 C 0.661103390 0.124644740 -0.536327440 C23 C 0.509503290 0.127992840 -0.724221640 C24 C 0.432436640 0.119830460 -0.424848410 C25 C 0.658758420 0.129574430 -0.735355150 C26 C 0.584744370 0.121008250 -0.419222720 C27 C 0.732713430 0.132962390 -0.843872720 C28 C 0.810169270 0.126597590 -0.557386450 C29 C 0.807137220 0.131477940 -0.755182300 C30 C 0.737644930 0.123231810 -0.450409280 C31 C 0.360777680 0.126657210 -0.719756980 C32 C 0.207255480 0.124965770 -0.707676620 C33 C 0.358855580 0.121617680 -0.519782420 C34 C 0.435922270 0.129780170 -0.819155660 C35 C 0.209600460 0.120036090 -0.508648920 C36 C 0.283614530 0.128602380 -0.824781340 C37 C 0.135645480 0.116648090 -0.400131310 C38 C 0.058189570 0.123012820 -0.686617610 C39 C 0.061221610 0.118132470 -0.488821760 C40 C 0.130713910 0.126378610 -0.793594780 N3 N 0.584319480 0.131032980 -0.821941410 N4 N 0.284039360 0.118577570 -0.422062690 O3 O 0.584267170 0.116652440 -0.245560990 O4 O 0.284091630 0.132958010 -0.998443100 H13 H 0.584277290 0.134784100 -0.964071120 H14 H 0.433716370 0.115981570 -0.271981620 H15 H 0.730788730 0.136747630 -0.996780220 H16 H 0.868932310 0.125475530 -0.489847360 H17 H 0.863762680 0.134150190 -0.840226300 H18 H 0.737106270 0.119409330 -0.297548670 H19 H 0.284081650 0.114826490 -0.279932910 H20 H 0.434642540 0.133629060 -0.972022450 H21 H 0.137570080 0.112862810 -0.247223870 H22 H -0.000573540 0.124134810 -0.754156730 H23 H 0.004596060 0.115460190 -0.403777820 H24 H 0.131252540 0.130201120 -0.946455420 #END data_-167.239_quin_opt_15_10327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.175 _cell_length_b 7.0634 _cell_length_c 16.0422 _cell_angle_alpha 90.0 _cell_angle_beta 137.8778 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175063660 0.502940110 -0.101811600 C2 C 0.097920400 0.525954250 -0.332364020 C3 C 0.175441160 0.703447490 -0.095680820 C4 C 0.212194640 0.398002300 0.006870880 C5 C 0.100437880 0.725211600 -0.319899940 C6 C 0.135543160 0.403191380 -0.222710080 C7 C 0.063966640 0.839199930 -0.426333710 C8 C 0.023079160 0.557644980 -0.555727500 C9 C 0.025933950 0.755619710 -0.542296860 C10 C 0.058841070 0.445302990 -0.451407060 C11 C 0.250223020 0.688400040 0.128115390 C12 C 0.327366300 0.665385920 0.358667850 C13 C 0.249845540 0.487892680 0.121984640 C14 C 0.213092040 0.793337860 0.019432990 C15 C 0.324848830 0.466128570 0.346203770 C16 C 0.289743530 0.788148790 0.249013950 C17 C 0.361320050 0.352140220 0.452637450 C18 C 0.402207560 0.633695190 0.582031280 C19 C 0.399352770 0.435720460 0.568600640 C20 C 0.366445650 0.746037180 0.477710840 N1 N 0.138464060 0.806681290 -0.203982050 N2 N 0.286822660 0.384658910 0.230285960 O1 O 0.134615770 0.229151260 -0.229818660 O2 O 0.290670970 0.962188940 0.256122520 H1 H 0.139440950 0.949082120 -0.197323910 H2 H 0.210523250 0.244924460 -0.001975030 H3 H 0.065962680 0.992275140 -0.416573540 H4 H -0.006933710 0.494146220 -0.647188990 H5 H -0.001977960 0.844855200 -0.623673360 H6 H 0.058084450 0.292100360 -0.457473040 H7 H 0.285845730 0.242258030 0.223627710 H8 H 0.214763440 0.946415710 0.028278910 H9 H 0.359324060 0.199065050 0.442877400 H10 H 0.432220470 0.697193970 0.673492800 H11 H 0.427264740 0.346485020 0.649977250 H12 H 0.367202290 0.899239840 0.483776900 #END data_-167.238_quin_opt_2_8812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5639 _cell_length_b 22.2762 _cell_length_c 7.068 _cell_angle_alpha 24.3868 _cell_angle_beta 66.9914 _cell_angle_gamma 64.9321 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404264200 0.160214120 0.588267980 C2 C 0.562035220 0.313297040 0.064278810 C3 C 0.419339680 0.158357740 0.383841450 C4 C 0.320921560 0.086957050 0.937569650 C5 C 0.572676050 0.307280640 -0.125207310 C6 C 0.476278470 0.239263260 0.434884200 C7 C 0.655409470 0.379095430 -0.479345550 C8 C 0.715853560 0.461626410 -0.453371030 C9 C 0.725708640 0.454968550 -0.639404570 C10 C 0.634678110 0.391262930 -0.105671550 C11 C 0.266996690 0.009708330 0.884875790 C12 C 0.109225580 -0.143374530 1.408864830 C13 C 0.251921120 0.011564770 1.089302180 C14 C 0.350339300 0.082965310 0.535574370 C15 C 0.098584750 -0.137358140 1.598350950 C16 C 0.194982390 -0.069340900 1.038259830 C17 C 0.015851350 -0.209172820 1.952488920 C18 C -0.044592810 -0.291703760 1.926514280 C19 C -0.054447890 -0.285045890 2.112547820 C20 C 0.036582640 -0.221340270 1.578814800 N1 N 0.502228880 0.231384600 0.037116260 N2 N 0.169031910 -0.061462180 1.436027620 O1 O 0.464407350 0.242048490 0.608483900 O2 O 0.206853370 -0.072125930 0.864659600 H1 H 0.511540090 0.228339220 -0.102603330 H2 H 0.312204010 0.091158940 1.084567990 H3 H 0.663458440 0.374351970 -0.624516610 H4 H 0.771520540 0.521508700 -0.582273560 H5 H 0.789189480 0.509867320 -0.912354710 H6 H 0.624110160 0.393573850 0.047591110 H7 H 0.159720800 -0.058416760 1.575747100 H8 H 0.359056860 0.078763420 0.388576040 H9 H 0.007802280 -0.204429410 2.097660110 H10 H -0.100259870 -0.351585990 2.055416670 H11 H -0.117928830 -0.339944700 2.385498070 H12 H 0.047150560 -0.223651290 1.425552380 #END data_-167.235_quin_opt_18_6867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 12.9323 _cell_length_b 16.3113 _cell_length_c 7.0599 _cell_angle_alpha 90.0 _cell_angle_beta 90.2445 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377681860 0.817901250 0.520944890 C2 C 0.374707000 0.664851690 0.498864000 C3 C 0.369750420 0.810571660 0.720635930 C4 C 0.382883840 0.895376240 0.438218040 C5 C 0.366835040 0.661766420 0.698540750 C6 C 0.380570390 0.743982530 0.398668510 C7 C 0.361338870 0.585253560 0.790674110 C8 C 0.371526100 0.516033880 0.486786520 C9 C 0.363701810 0.513658780 0.685379220 C10 C 0.376908740 0.591065600 0.395866040 C11 C 0.372467310 0.958710050 0.749312470 C12 C 0.375442090 1.111759640 0.771393370 C13 C 0.380398680 0.966039670 0.549621450 C14 C 0.367265360 0.881235110 0.832039360 C15 C 0.383314060 1.114844910 0.571716620 C16 C 0.369578810 1.032628820 0.871588900 C17 C 0.388810180 1.191357720 0.479583220 C18 C 0.378622890 1.260577430 0.783470830 C19 C 0.386447180 1.262952530 0.584878130 C20 C 0.373240250 1.185545710 0.874391310 N1 N 0.364582520 0.733448180 0.801742720 N2 N 0.385566610 1.043163200 0.468514710 O1 O 0.387448580 0.749167350 0.224991120 O2 O 0.362700450 1.027444000 1.045266280 H1 H 0.359150070 0.729739880 0.944047520 H2 H 0.388880770 0.898232750 0.284948720 H3 H 0.355292080 0.583005170 0.944107300 H4 H 0.373281050 0.459430280 0.406134460 H5 H 0.359445350 0.455037890 0.757889740 H6 H 0.382977640 0.595754350 0.243022440 H7 H 0.390999090 1.046871420 0.326209840 H8 H 0.361268430 0.878378600 0.985308690 H9 H 0.394856950 1.193606180 0.326150090 H10 H 0.376867870 1.317181050 0.864122900 H11 H 0.390703610 1.321573500 0.512367670 H12 H 0.367171380 1.180857000 1.027234960 C21 C 0.871527540 0.306073460 0.212586650 C22 C 0.868879940 0.459172960 0.192290400 C23 C 0.878684570 0.303210850 0.012184320 C24 C 0.869512710 0.233342200 0.316162580 C25 C 0.876040800 0.452096220 -0.006939170 C26 C 0.866194010 0.385684250 0.313661780 C27 C 0.878454760 0.523394640 -0.119581920 C28 C 0.866721720 0.607562730 0.163244430 C29 C 0.873839770 0.599835780 -0.034715500 C30 C 0.864304790 0.537673340 0.274265730 C31 C 0.881631920 0.154653820 0.024605270 C32 C 0.884279460 0.001554280 0.044901490 C33 C 0.874474820 0.157516400 0.225007560 C34 C 0.883646790 0.227385030 -0.078970690 C35 C 0.877118600 0.008631030 0.244131060 C36 C 0.886965490 0.075042970 -0.076469890 C37 C 0.874704590 -0.062667340 0.356773830 C38 C 0.886437570 -0.146835450 0.073947460 C39 C 0.879319520 -0.139108510 0.271907380 C40 C 0.888854490 -0.076946070 -0.037073850 N3 N 0.880607660 0.375675140 -0.089695210 N4 N 0.872551770 0.085052060 0.326887080 O3 O 0.859964630 0.389355620 0.487632050 O4 O 0.893194700 0.071371600 -0.250440200 H13 H 0.885906170 0.372131760 -0.232040430 H14 H 0.863964880 0.238289040 0.469208020 H15 H 0.883957740 0.517835310 -0.272638000 H16 H 0.863154820 0.667866050 0.227759220 H17 H 0.875787720 0.654364140 -0.122919080 H18 H 0.858836710 0.540779360 0.427405180 H19 H 0.867253290 0.088595510 0.469232340 H20 H 0.889194620 0.222438180 -0.232016130 H21 H 0.869201590 -0.057108090 0.509829860 H22 H 0.890004400 -0.207138810 0.009432630 H23 H 0.877371540 -0.193636950 0.360110910 H24 H 0.894322620 -0.080052140 -0.190213320 #END data_-167.214_quin_opt_14_4355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9066 _cell_length_b 7.0699 _cell_length_c 13.546 _cell_angle_alpha 90.0 _cell_angle_beta 119.2406 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193899250 1.218502910 0.569760400 C2 C 0.346807050 1.196772340 0.722048010 C3 C 0.191594800 1.018083580 0.563300030 C4 C 0.120986200 1.322770470 0.499143940 C5 C 0.340304110 0.997574600 0.711371990 C6 C 0.273103360 1.318857580 0.650953870 C7 C 0.411799790 0.884242520 0.780431090 C8 C 0.495017500 1.166319260 0.869538330 C9 C 0.487865010 0.968399900 0.858227880 C10 C 0.424940550 1.278022120 0.801833300 C11 C 0.043213080 1.031871120 0.415489110 C12 C -0.109694730 1.053601680 0.263201420 C13 C 0.045517520 1.232290440 0.421949400 C14 C 0.116126070 0.927603530 0.486105550 C15 C -0.103191790 1.252799420 0.273877440 C16 C -0.035991090 0.931516420 0.334295620 C17 C -0.174687410 1.366131530 0.204818370 C18 C -0.257905130 1.084054780 0.115711040 C19 C -0.250752640 1.281974140 0.127021500 C20 C -0.187828180 0.972351920 0.183416080 N1 N 0.264246210 0.915522610 0.633653120 N2 N -0.027133950 1.334851380 0.351596290 O1 O 0.276285770 1.492829640 0.657752210 O2 O -0.039173460 0.757544370 0.327497150 H1 H 0.261055430 0.773143960 0.627692740 H2 H 0.125507760 1.475807290 0.506814530 H3 H 0.406681730 0.731212240 0.772106280 H4 H 0.555034150 1.230276590 0.930858150 H5 H 0.542542510 0.879663010 0.911028050 H6 H 0.427613140 1.431161840 0.807701570 H7 H -0.023943100 1.477230070 0.357556770 H8 H 0.111604510 0.774566720 0.478434950 H9 H -0.169569420 1.519161760 0.213143070 H10 H -0.317921790 1.020097430 0.054391150 H11 H -0.305430210 1.370710980 0.074221220 H12 H -0.190500830 0.819212160 0.177547780 #END data_-167.205_quin_opt_62_18745__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 13.7266 _cell_length_b 33.2156 _cell_length_c 7.0611 _cell_angle_alpha 67.5834 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209439850 0.606804450 1.042742640 C2 C 0.369411170 0.645330090 0.946476450 C3 C 0.201246690 0.608419470 0.839641600 C4 C 0.135900050 0.587390370 1.184357850 C5 C 0.356810640 0.645895130 0.746632110 C6 C 0.295513950 0.625541080 1.106601860 C7 C 0.428633180 0.665038970 0.596490670 C8 C 0.524250640 0.682751300 0.843637020 C9 C 0.510996250 0.683143480 0.645404170 C10 C 0.453850790 0.663989640 0.991416150 C11 C 0.045884370 0.571076540 0.925679680 C12 C -0.114087010 0.532550920 1.021945830 C13 C 0.054077470 0.569461540 1.128780680 C14 C 0.119424130 0.590490600 0.784064490 C15 C -0.101486480 0.531985880 1.221790170 C16 C -0.040189770 0.552339880 0.861820490 C17 C -0.173308990 0.512842070 1.371931600 C18 C -0.268926500 0.495129760 1.124785200 C19 C -0.255672110 0.494737570 1.323018050 C20 C -0.198526650 0.513891410 0.977006070 N1 N 0.274534710 0.627761030 0.699873660 N2 N -0.019210590 0.550119950 1.268548640 O1 O 0.303874240 0.624432140 1.282333530 O2 O -0.048550140 0.553448890 0.686088700 H1 H 0.267208880 0.628462930 0.556432620 H2 H 0.145042150 0.586855380 1.338092970 H3 H 0.418823920 0.665442730 0.443022440 H4 H 0.589157360 0.697066630 0.879733950 H5 H 0.565884460 0.697797620 0.528491880 H6 H 0.461083560 0.662977330 1.146173430 H7 H -0.011884660 0.549418060 1.411989710 H8 H 0.110282030 0.591025590 0.630329370 H9 H -0.163499820 0.512438290 1.525399800 H10 H -0.333833280 0.480814450 1.088688230 H11 H -0.310560420 0.480083420 1.439930310 H12 H -0.205759460 0.514903700 0.822248800 C21 C 0.521900380 0.173292500 -0.432579030 C22 C 0.361848020 0.211876610 -0.525335580 C23 C 0.512205610 0.173987240 -0.233774450 C24 C 0.603847290 0.154280640 -0.480672860 C25 C 0.356618290 0.211522600 -0.324615600 C26 C 0.445730250 0.192570580 -0.590381230 C27 C 0.275563910 0.230221260 -0.266533470 C28 C 0.206093630 0.249311540 -0.605981540 C29 C 0.201623730 0.248789850 -0.406038220 C30 C 0.285597200 0.230989050 -0.663530980 C31 C 0.666996700 0.136554200 -0.136541860 C32 C 0.827049110 0.097970110 -0.043785300 C33 C 0.676691520 0.135859480 -0.335346430 C34 C 0.585049810 0.155566030 -0.088447930 C35 C 0.832278840 0.098324120 -0.244505280 C36 C 0.743166860 0.117276090 0.021260440 C37 C 0.913333190 0.079625490 -0.302587510 C38 C 0.982803520 0.060535220 0.036860570 C39 C 0.987273410 0.061056920 -0.163082760 C40 C 0.903299950 0.078857710 0.094410000 N3 N 0.430659180 0.192934090 -0.187176980 N4 N 0.758237990 0.116912600 -0.381943820 O3 O 0.452911790 0.192261710 -0.763830370 O4 O 0.735985390 0.117585030 0.194709480 H13 H 0.425259470 0.192980720 -0.044720750 H14 H 0.608397520 0.154451200 -0.634545740 H15 H 0.271673890 0.229918850 -0.112242820 H16 H 0.147614840 0.263981830 -0.713653940 H17 H 0.139491520 0.263094090 -0.359578590 H18 H 0.292043710 0.230680880 -0.816109790 H19 H 0.763637600 0.116865980 -0.524400140 H20 H 0.580499590 0.155395470 0.065424950 H21 H 0.917223300 0.079927890 -0.456878070 H22 H 1.041282370 0.045864950 0.144532960 H23 H 1.049405720 0.046752660 -0.209542300 H24 H 0.896853480 0.079165860 0.246988900 #END data_-167.205_quin_opt_62_5036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,-y,-z 4 1/2-x,1/2+y,1/2+z _cell_length_a 8.6875 _cell_length_b 48.1519 _cell_length_c 7.0836 _cell_angle_alpha 87.3311 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169479940 0.117474870 -0.030481730 C2 C -0.022504990 0.156122750 -0.062919840 C3 C 0.154497920 0.118234110 0.168689770 C4 C 0.269315040 0.098412010 -0.107963720 C5 C -0.032093910 0.155822260 0.136532820 C6 C 0.079980010 0.136748600 -0.157746390 C7 C -0.131039610 0.174583250 0.223477310 C8 C -0.209534400 0.193637050 -0.085082380 C9 C -0.218185180 0.193165910 0.113336530 C10 C -0.112456130 0.175247690 -0.170909330 C11 C 0.339981510 0.080764610 0.207369510 C12 C 0.531966550 0.042116740 0.239807640 C13 C 0.354963650 0.080005370 0.008198040 C14 C 0.240146430 0.099827450 0.284851540 C15 C 0.541555470 0.042417220 0.040354980 C16 C 0.429481470 0.061490870 0.334634210 C17 C 0.640501150 0.023656250 -0.046589540 C18 C 0.718996040 0.004602460 0.261970170 C19 C 0.727646830 0.005073600 0.063551270 C20 C 0.621917770 0.022991820 0.347797120 N1 N 0.055192360 0.137224160 0.244582160 N2 N 0.454269220 0.061015310 -0.067694310 O1 O 0.091502210 0.136386030 -0.331054150 O2 O 0.417959470 0.061853460 0.507941990 H1 H 0.046226740 0.137350660 0.386587970 H2 H 0.277352060 0.098530270 -0.261018050 H3 H -0.138252770 0.174321740 0.376746760 H4 H -0.278493960 0.208316870 -0.169563800 H5 H -0.294079830 0.207524030 0.181866330 H6 H -0.102171280 0.174894610 -0.323421290 H7 H 0.463234710 0.060888820 -0.209700200 H8 H 0.232109410 0.099709190 0.437905870 H9 H 0.647714440 0.023917750 -0.199858930 H10 H 0.787955720 -0.010077360 0.346451620 H11 H 0.803541600 -0.009284530 -0.004978460 H12 H 0.611632950 0.023344880 0.500309130 C21 C 0.589368730 0.830444830 0.397913740 C22 C 0.781104540 0.791746400 0.429443040 C23 C 0.588274620 0.831506230 0.597766510 C24 C 0.497175050 0.848680410 0.289162060 C25 C 0.774673530 0.793863330 0.627813310 C26 C 0.687679620 0.810133120 0.302868310 C27 C 0.865238590 0.776014010 0.745512590 C28 C 0.967141410 0.754268080 0.469363210 C29 C 0.959868160 0.756545140 0.666417720 C30 C 0.878326700 0.771758290 0.353385350 C31 C 0.402449790 0.869090740 0.574437570 C32 C 0.210713880 0.907789170 0.542908290 C33 C 0.403543800 0.868029340 0.374584820 C34 C 0.494643450 0.850855190 0.683189270 C35 C 0.217144890 0.905672240 0.344538020 C36 C 0.304138890 0.889402470 0.669483010 C37 C 0.126579860 0.923521540 0.226838720 C38 C 0.024676920 0.945267470 0.502988120 C39 C 0.031950170 0.942990400 0.305933610 C40 C 0.113491630 0.927777250 0.618965980 N3 N 0.680072360 0.813328490 0.704803750 N4 N 0.311746030 0.886207090 0.267547600 O3 O 0.690123830 0.808913370 0.129462750 O4 O 0.301694470 0.890622190 0.842888600 H13 H 0.677604880 0.814497550 0.846653590 H14 H 0.501440140 0.847167510 0.136738760 H15 H 0.860143500 0.777671180 0.897899460 H16 H 1.041810010 0.738911200 0.409396980 H17 H 1.029188630 0.742902900 0.758485990 H18 H 0.880334780 0.770718710 0.200734150 H19 H 0.314213650 0.885038020 0.125697720 H20 H 0.490378370 0.852368080 0.835612560 H21 H 0.131674810 0.921864380 0.074451890 H22 H -0.049991790 0.960624340 0.562954380 H23 H -0.037370430 0.956632650 0.213865380 H24 H 0.111483520 0.928816850 0.771617200 #END data_-167.193_quin_opt_14_9575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 4.2321 _cell_length_b 24.5555 _cell_length_c 14.6143 _cell_angle_alpha 90.0 _cell_angle_beta 73.6348 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 2.207335100 0.173112530 0.752571700 C2 C 2.355484570 0.164859210 0.906055030 C3 C 2.342318000 0.120502530 0.727171230 C4 C 2.072363600 0.201705620 0.690218300 C5 C 2.486098960 0.112649500 0.876481310 C6 C 2.207799500 0.198157620 0.844906590 C7 C 2.625905930 0.081689450 0.936376760 C8 C 2.505297790 0.154377460 1.053792970 C9 C 2.634504640 0.102516820 1.023695740 C10 C 2.367919720 0.184891820 0.995138260 C11 C 2.203220350 0.126569680 0.577470210 C12 C 2.055071060 0.134823010 0.423986830 C13 C 2.068237630 0.179179690 0.602870620 C14 C 2.338191730 0.097976570 0.639823570 C15 C 1.924456680 0.187032720 0.453560540 C16 C 2.202755820 0.101524580 0.485135280 C17 C 1.784649830 0.217992790 0.393665130 C18 C 1.905258160 0.145304780 0.276248870 C19 C 1.776051310 0.197165430 0.306346100 C20 C 2.042636230 0.114790430 0.334903580 N1 N 2.475995320 0.092369640 0.789429530 N2 N 1.934560190 0.207312570 0.540612280 O1 O 2.091633270 0.243803580 0.868167410 O2 O 2.318922550 0.055878650 0.461874390 H1 H 2.570047580 0.054984670 0.769918370 H2 H 1.971757740 0.241836050 0.712417210 H3 H 2.726144240 0.041582450 0.913531870 H4 H 2.513786100 0.170171020 1.122399840 H5 H 2.742757780 0.078291510 1.069283260 H6 H 2.265517810 0.225071500 1.015490610 H7 H 1.840507870 0.244697550 0.560123550 H8 H 2.438797580 0.057846150 0.617624660 H9 H 1.684411580 0.258099780 0.416509930 H10 H 1.896770030 0.129511230 0.207641940 H11 H 1.667798220 0.221390730 0.260758480 H12 H 2.145038000 0.074610730 0.314551180 C21 C 0.041579370 0.877780800 0.451137860 C22 C -0.106767220 0.885864880 0.297660670 C23 C -0.097960700 0.930052100 0.477038420 C24 C 0.178777170 0.849428390 0.513254500 C25 C -0.241918410 0.937741280 0.327732630 C26 C 0.043548290 0.852837740 0.358528050 C27 C -0.384161090 0.968446770 0.268097090 C28 C -0.256986040 0.896167130 0.149952270 C29 C -0.390701720 0.947697110 0.180544730 C30 C -0.117206050 0.865903140 0.208350610 C31 C 0.041160450 0.924137580 0.626751980 C32 C 0.189506860 0.916053500 0.780229230 C33 C 0.180700350 0.871866280 0.600851490 C34 C -0.096037220 0.952490000 0.564635390 C35 C 0.324658050 0.864177100 0.750157280 C36 C 0.039191660 0.949080660 0.719361830 C37 C 0.466900600 0.833471590 0.809792770 C38 C 0.339725380 0.905751220 0.927937650 C39 C 0.473441050 0.854221240 0.897345190 C40 C 0.199945380 0.936015210 0.869539310 N3 N -0.233825440 0.957947170 0.415012610 N4 N 0.316565210 0.843971220 0.662877330 O3 O 0.163672470 0.807484830 0.334832800 O4 O -0.080933010 0.994433540 0.743057170 H13 H -0.331121110 0.995094100 0.434880000 H14 H 0.282868510 0.809554060 0.490672820 H15 H -0.487884940 1.008297800 0.291324780 H16 H -0.263905820 0.880430650 0.081167320 H17 H -0.500864970 0.971724430 0.135161190 H18 H -0.011320600 0.825981610 0.187615910 H19 H 0.413860930 0.806824280 0.643009850 H20 H -0.200128560 0.992364340 0.587217070 H21 H 0.570624400 0.793620560 0.786565180 H22 H 0.346644970 0.921487690 0.996722660 H23 H 0.583604250 0.830193920 0.942728830 H24 H 0.094060060 0.975936750 0.890274050 #END data_-167.106_quin_opt_18_8738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 24.7134 _cell_length_b 4.3506 _cell_length_c 13.8778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185678320 1.390095170 0.336187420 C2 C 0.114111560 1.704464850 0.255329410 C3 C 0.146391890 1.293909680 0.404387100 C4 C 0.238675180 1.282874730 0.343374520 C5 C 0.076925940 1.600015690 0.325574060 C6 C 0.171050900 1.603786350 0.257067750 C7 C 0.022719350 1.700018700 0.322195280 C8 C 0.042838980 2.004765190 0.180034890 C9 C 0.006198470 1.899542330 0.250235850 C10 C 0.096100780 1.907080490 0.183160460 C11 C 0.214346660 0.985306730 0.485202290 C12 C 0.285913440 0.670937140 0.566060360 C13 C 0.253633110 1.081492320 0.417002660 C14 C 0.161349810 1.092526970 0.478015200 C15 C 0.323099060 0.775386310 0.495815700 C16 C 0.228974100 0.771615350 0.564321970 C17 C 0.377305630 0.675383500 0.499194470 C18 C 0.357186020 0.370637100 0.641354920 C19 C 0.393826530 0.475859960 0.571153960 C20 C 0.303924230 0.468321800 0.638229340 N1 N 0.093861180 1.401418960 0.396807780 N2 N 0.306163840 0.973982820 0.424582010 O1 O 0.204631550 1.689768790 0.197179680 O2 O 0.195393470 0.685633300 0.624210140 H1 H 0.066595940 1.329472840 0.446024460 H2 H 0.267464440 1.362215220 0.289721960 H3 H -0.005793920 1.619519800 0.376230700 H4 H 0.029314940 2.161100940 0.124082020 H5 H -0.035678190 1.975029720 0.248320220 H6 H 0.125714180 1.982471610 0.130508990 H7 H 0.333429040 1.045929060 0.375365240 H8 H 0.132560560 1.013186470 0.531667760 H9 H 0.405818930 0.755882290 0.445159130 H10 H 0.370710080 0.214301440 0.697307850 H11 H 0.435703220 0.400372460 0.573069670 H12 H 0.274310830 0.392930470 0.690880840 C21 C 0.912238650 -0.390095180 0.836187410 C22 C 0.983805420 -0.704464870 0.755329410 C23 C 0.951525090 -0.293909700 0.904387100 C24 C 0.859241790 -0.282874740 0.843374520 C25 C 1.020991030 -0.600015720 0.825574060 C26 C 0.926866080 -0.603786360 0.757067750 C27 C 1.075197620 -0.700018740 0.822195270 C28 C 1.055077990 -1.004765210 0.680034880 C29 C 1.091718500 -0.899542360 0.750235840 C30 C 1.001816200 -0.907080510 0.683160460 C31 C 0.883570320 0.014693240 0.985202280 C32 C 0.812003540 0.329062830 1.066060350 C33 C 0.844283860 -0.081492330 0.917002660 C34 C 0.936567160 -0.092527000 0.978015200 C35 C 0.774817920 0.224613680 0.995815700 C36 C 0.868942880 0.228384620 1.064321970 C37 C 0.720611350 0.324616500 0.999194460 C38 C 0.740730960 0.629362870 1.141354910 C39 C 0.704090450 0.524140030 1.071153950 C40 C 0.793992750 0.531678170 1.138229340 N3 N 1.004055800 -0.401419000 0.896807770 N4 N 0.791753140 0.026017170 0.924582000 O3 O 0.893285420 -0.689768790 0.697179680 O4 O 0.902523510 0.314366660 1.124210140 H13 H 1.031321030 -0.329472880 0.946024460 H14 H 0.830452540 -0.362215220 0.789721960 H15 H 1.103710890 -0.619519850 0.876230700 H16 H 1.068602030 -1.161100960 0.624082010 H17 H 1.133595160 -0.975029760 0.748320220 H18 H 0.972202790 -0.982471620 0.630508980 H19 H 0.764487940 -0.045929060 0.875365240 H20 H 0.965356420 -0.013186520 1.031667760 H21 H 0.692098050 0.244117720 0.945159120 H22 H 0.727206900 0.785698540 1.197307840 H23 H 0.662213760 0.599627540 1.073069660 H24 H 0.823606150 0.607069490 1.190880830 #END data_-167.088_quin_opt_14_9824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.4815 _cell_length_b 7.0652 _cell_length_c 13.1704 _cell_angle_alpha 90.0 _cell_angle_beta 120.1967 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197180650 0.274111700 0.716679360 C2 C 0.350770630 0.296417550 0.789962940 C3 C 0.194471940 0.474588750 0.720391400 C4 C 0.124131400 0.169539550 0.679431300 C5 C 0.343841600 0.495656300 0.791692960 C6 C 0.276956680 0.174018030 0.751966330 C7 C 0.415453220 0.609291390 0.828439470 C8 C 0.499630790 0.327432450 0.861147860 C9 C 0.492050540 0.525389810 0.862549730 C10 C 0.429438740 0.215431960 0.825143600 C11 C 0.045424910 0.460247160 0.649336790 C12 C -0.108165080 0.437941330 0.576053280 C13 C 0.048133610 0.259770130 0.645624810 C14 C 0.118474100 0.564819350 0.686584790 C15 C -0.101236060 0.238702580 0.574323250 C16 C -0.034351180 0.560340870 0.614049750 C17 C -0.172847620 0.125067460 0.537576810 C18 C -0.257025210 0.406926410 0.504868480 C19 C -0.249444950 0.208969050 0.503466610 C20 C -0.186833160 0.518926900 0.540872740 N1 N 0.267258230 0.577452220 0.757509870 N2 N -0.024652750 0.156906690 0.608506280 O1 O 0.280496510 0.000000410 0.749297310 O2 O -0.037890990 0.734358470 0.616718970 H1 H 0.263789440 0.719868770 0.759234110 H2 H 0.128972790 0.016468610 0.677931530 H3 H 0.410007160 0.762352710 0.829711280 H4 H 0.560061350 0.263677580 0.888131880 H5 H 0.546815300 0.614359550 0.890674060 H6 H 0.432426490 0.062251840 0.822720840 H7 H -0.021183880 0.014490090 0.606782040 H8 H 0.113632710 0.717890280 0.688084560 H9 H -0.167401640 -0.027993820 0.536305000 H10 H -0.317455780 0.470681290 0.477884520 H11 H -0.304209790 0.119999360 0.475342280 H12 H -0.189820970 0.672107050 0.543295430 #END data_-167.044_quin_opt_14_10496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.8567 _cell_length_b 15.4259 _cell_length_c 11.6128 _cell_angle_alpha 63.2868 _cell_angle_beta 148.3326 _cell_angle_gamma 112.2571 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.958285310 0.115591950 0.504446470 C2 C 0.814869270 0.079764820 0.155689730 C3 C 0.850757340 0.084096910 0.445893810 C4 C 1.077948760 0.147705040 0.700509300 C5 C 0.711651290 0.049313820 0.106990860 C6 C 0.944986040 0.114840400 0.359280290 C7 C 0.588224010 0.016093070 -0.088862460 C8 C 0.670678890 0.043603270 -0.185465060 C9 C 0.568726100 0.013483600 -0.232285080 C10 C 0.792014500 0.076239310 0.006747750 C11 C 0.985861290 0.117799350 0.781805010 C12 C 1.129277370 0.153626420 1.130561880 C13 C 1.093389310 0.149294330 0.840357810 C14 C 0.866197850 0.085686290 0.585742250 C15 C 1.232495350 0.184077420 1.179260760 C16 C 0.999160570 0.118550930 0.926971260 C17 C 1.355922620 0.217298130 1.375114020 C18 C 1.273467790 0.189787870 1.471716750 C19 C 1.375420580 0.219907550 1.518536760 C20 C 1.152132180 0.157151830 1.279503940 N1 N 0.732275800 0.052280230 0.251021160 N2 N 1.211870850 0.181111050 1.035230530 O1 O 1.037301440 0.141937340 0.407447350 O2 O 0.906845250 0.091453850 0.878804400 H1 H 0.657106400 0.030386240 0.212594930 H2 H 1.157693140 0.171151810 0.739080140 H3 H 0.509034390 -0.007275340 -0.125999510 H4 H 0.653967260 0.041143990 -0.299383910 H5 H 0.473186290 -0.012227770 -0.382771800 H6 H 0.873378120 0.100129300 0.049413720 H7 H 1.287040200 0.203005060 1.073656560 H8 H 0.786453470 0.062239520 0.547171410 H9 H 1.435112300 0.240666520 1.412251260 H10 H 1.290179460 0.192247100 1.585635730 H11 H 1.470960440 0.245618890 1.669023690 H12 H 1.070768570 0.133261880 1.236838030 C21 C 0.099751660 0.654748800 1.204756230 C22 C 0.242226040 0.691241460 1.552182670 C23 C 0.211304420 0.678700190 1.273657420 C24 C -0.021385470 0.625935550 1.004376270 C25 C 0.349524120 0.714070240 1.611342400 C26 C 0.110337960 0.660024400 1.343502800 C27 C 0.474577560 0.743719880 1.811895420 C28 C 0.385623840 0.727830410 1.892357540 C29 C 0.491647810 0.750348020 1.949610780 C30 C 0.262707890 0.698666080 1.695573160 C31 C 0.077152980 0.644291890 0.939137030 C32 C -0.065321390 0.607799170 0.591710610 C33 C -0.034399770 0.620340440 0.870235860 C34 C 0.198290070 0.673105170 1.139516850 C35 C -0.172619470 0.584970390 0.532550890 C36 C 0.066566630 0.639016320 0.800390320 C37 C -0.297672860 0.555320730 0.331998020 C38 C -0.208719120 0.571210130 0.251535920 C39 C -0.314743100 0.548692520 0.194282680 C40 C -0.085803180 0.600374460 0.448320300 N3 N 0.331261190 0.707212070 1.472849270 N4 N -0.154356580 0.591828590 0.671043870 O3 O 0.014509600 0.639504380 1.286311590 O4 O 0.162395070 0.659536190 0.857581710 H13 H 0.409142760 0.724053580 1.518237520 H14 H -0.104209030 0.608237900 0.957908000 H15 H 0.556903620 0.761229720 1.857073040 H16 H 0.400479820 0.733346810 2.001927320 H17 H 0.588446770 0.773302200 2.103731700 H18 H 0.178241910 0.680586580 1.644936870 H19 H -0.232238110 0.574987110 0.625655740 H20 H 0.281113630 0.690802810 1.185985120 H21 H -0.379998950 0.537810850 0.286820280 H22 H -0.223575090 0.565693660 0.141966160 H23 H -0.411542080 0.525738300 0.040161630 H24 H -0.001337240 0.618453980 0.498956440 #END data_-167.039_quin_opt_15_5336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.6664 _cell_length_b 7.0708 _cell_length_c 31.8228 _cell_angle_alpha 90.0 _cell_angle_beta 62.535 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071576260 1.701621480 0.605264050 C2 C -0.043298540 1.732569550 0.567028360 C3 C 0.058922980 1.502557760 0.605673740 C4 C 0.133114660 1.779766110 0.623549540 C5 C -0.052781910 1.533272490 0.568510780 C6 C 0.020067010 1.828067670 0.585553550 C7 C -0.113890750 1.445676050 0.550549980 C8 C -0.155270460 1.753280280 0.529923540 C9 C -0.164188330 1.555024640 0.531575120 C10 C -0.095347800 1.839750420 0.547542280 C11 C 0.169948640 1.465308760 0.642714520 C12 C 0.284823400 1.434360670 0.680950240 C13 C 0.182601890 1.664372450 0.642304860 C14 C 0.108410310 1.387164080 0.624429020 C15 C 0.294306770 1.633657730 0.679467820 C16 C 0.221457950 1.338862520 0.662425010 C17 C 0.355415550 1.721254220 0.697428620 C18 C 0.396795220 1.413649960 0.718055090 C19 C 0.405713090 1.611905600 0.716403520 C20 C 0.336872560 1.327179820 0.700436360 N1 N -0.002322300 1.426010270 0.587472800 N2 N 0.243847230 1.740919890 0.660505800 O1 O 0.030180560 2.001268810 0.584897870 O2 O 0.211344270 1.165661390 0.663080760 H1 H -0.010048210 1.284068730 0.588066360 H2 H 0.140716550 1.932714290 0.622556490 H3 H -0.121086170 1.292527480 0.551719850 H4 H -0.195138790 1.837139580 0.514955910 H5 H -0.211052420 1.485992740 0.517823880 H6 H -0.086342120 1.992167880 0.546991320 H7 H 0.251573110 1.882861510 0.659912210 H8 H 0.100808420 1.234215900 0.625422070 H9 H 0.362611000 1.874402720 0.696258780 H10 H 0.436663520 1.329790640 0.733022760 H11 H 0.452577210 1.680937440 0.730154790 H12 H 0.327866950 1.174762320 0.700987320 #END data_-167.014_quin_opt_18_10278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 13.2022 _cell_length_b 16.1426 _cell_length_c 7.0584 _cell_angle_alpha 90.0 _cell_angle_beta 100.6184 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623394020 0.508809030 0.474953270 C2 C 0.633929750 0.663213430 0.455425550 C3 C 0.631338190 0.516245770 0.677474490 C4 C 0.614528290 0.430630100 0.389648540 C5 C 0.641605670 0.666366650 0.657870100 C6 C 0.624351400 0.583358450 0.352406310 C7 C 0.650702110 0.743578360 0.752673650 C8 C 0.644446450 0.813352980 0.445930190 C9 C 0.652041630 0.815789120 0.647267180 C10 C 0.635534100 0.737634910 0.352393940 C11 C 0.621290830 0.366801350 0.703735210 C12 C 0.610755170 0.212396920 0.723262980 C13 C 0.613346720 0.359364590 0.501214030 C14 C 0.630156520 0.444980240 0.789039980 C15 C 0.603079250 0.209243710 0.520818420 C16 C 0.620333420 0.292251890 0.826282210 C17 C 0.593982840 0.132032050 0.426014840 C18 C 0.600238570 0.062257400 0.732758340 C19 C 0.592643400 0.059821260 0.531421350 C20 C 0.609150920 0.137975470 0.826294590 N1 N 0.640155220 0.594068560 0.761144160 N2 N 0.604529660 0.281541750 0.417544390 O1 O 0.617520660 0.578091320 0.176286100 O2 O 0.627164330 0.297519010 1.002402460 H1 H 0.645523040 0.597845440 0.905372790 H2 H 0.608657600 0.427715290 0.234266160 H3 H 0.656592240 0.745877840 0.908231730 H4 H 0.645614130 0.870443730 0.365229380 H5 H 0.659053240 0.874946750 0.721839060 H6 H 0.629500820 0.732873000 0.197393700 H7 H 0.599161810 0.277764940 0.273315690 H8 H 0.636027210 0.447895050 0.944422350 H9 H 0.588092740 0.129732490 0.270456840 H10 H 0.599070960 0.005166620 0.813459190 H11 H 0.585631810 0.000663550 0.456849550 H12 H 0.615184170 0.142737330 0.981294860 C21 C 0.131701170 1.930431530 0.271438940 C22 C 0.142501570 1.775933390 0.256035910 C23 C 0.126189380 1.932875980 0.068835600 C24 C 0.129002130 2.004033340 0.373657220 C25 C 0.136755840 1.782633400 0.054495080 C26 C 0.140274600 1.850340650 0.376233330 C27 C 0.139062520 1.710455480 -0.056950820 C28 C 0.152646050 1.626164730 0.231605200 C29 C 0.146897860 1.633523910 0.031330290 C30 C 0.150430080 1.696918550 0.341470790 C31 C 0.115396790 2.082770040 0.076386130 C32 C 0.104596450 2.237268210 0.091789150 C33 C 0.120908630 2.080325620 0.278989460 C34 C 0.118095780 2.009168280 -0.025832200 C35 C 0.110342180 2.230568200 0.293329980 C36 C 0.106823310 2.162860970 -0.028408300 C37 C 0.108035540 2.302746070 0.404775920 C38 C 0.094452070 2.387036850 0.116219900 C39 C 0.100200260 2.379677670 0.316494810 C40 C 0.096668050 2.316283030 0.006354310 N3 N 0.128950900 1.859548500 -0.031663080 N4 N 0.118147080 2.153653150 0.379488100 O3 O 0.145137540 1.847021480 0.552150170 O4 O 0.101960540 2.166180150 -0.204325110 H13 H 0.124743200 1.862802170 -0.175691140 H14 H 0.133437130 1.999382150 0.528483760 H15 H 0.134640320 1.715726510 -0.211786220 H16 H 0.158775180 1.565469540 0.298792920 H17 H 0.148578750 1.578317410 -0.055990580 H18 H 0.154688840 1.694123240 0.496314730 H19 H 0.122354750 2.150399400 0.523516200 H20 H 0.113660780 2.013819470 -0.180658740 H21 H 0.112457760 2.297475120 0.559611280 H22 H 0.088323010 2.447732070 0.049032170 H23 H 0.098519400 2.434884260 0.403815640 H24 H 0.092409250 2.319078390 -0.148489670 #END data_-167.010_quin_opt_33_979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 16.4027 _cell_length_b 13.1732 _cell_length_c 7.0625 _cell_angle_alpha 90.0 _cell_angle_beta 103.4351 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288884660 0.616937950 0.921717530 C2 C 0.132530830 0.611469890 0.862070920 C3 C 0.280514460 0.620922650 0.717311320 C4 C 0.368444810 0.617770840 1.046201210 C5 C 0.128499550 0.615546810 0.659938150 C6 C 0.213860680 0.611930950 1.004966170 C7 C 0.049881360 0.614989890 0.526534420 C8 C -0.019541500 0.606425960 0.794658920 C9 C -0.022842020 0.610491290 0.593991630 C10 C 0.057557430 0.606931480 0.926047090 C11 C 0.431818430 0.626487670 0.767735610 C12 C 0.588172290 0.631955670 0.827382200 C13 C 0.440188670 0.622502910 0.972141800 C14 C 0.352258330 0.625654830 0.643251930 C15 C 0.592203570 0.627878750 1.029514980 C16 C 0.506842470 0.631494710 0.684486970 C17 C 0.670821720 0.628435630 1.162918730 C18 C 0.740244600 0.636999490 0.894794200 C19 C 0.743545120 0.632934170 1.095461490 C20 C 0.663145670 0.636493980 0.763406040 N1 N 0.201320910 0.620030340 0.594634290 N2 N 0.519382260 0.623395260 1.094818820 O1 O 0.219924070 0.608435980 1.182110400 O2 O 0.500779080 0.634989520 0.507342710 H1 H 0.196903900 0.623096710 0.449816820 H2 H 0.372038580 0.614601120 1.201604820 H3 H 0.046908770 0.618125670 0.371279190 H4 H -0.077048730 0.602912010 0.845383170 H5 H -0.083084500 0.610133570 0.489859850 H6 H 0.063022110 0.603872200 1.082011570 H7 H 0.523799190 0.620328910 1.239636320 H8 H 0.348664570 0.628824550 0.487848310 H9 H 0.673794380 0.625299820 1.318173920 H10 H 0.797751860 0.640513380 0.844069940 H11 H 0.803787680 0.633291860 1.199593240 H12 H 0.657681050 0.639553300 0.607441540 C21 C 1.535236070 0.378007850 0.684945070 C22 C 1.691594100 0.383196610 0.744519890 C23 C 1.530985170 0.382379610 0.482127270 C24 C 1.461578090 0.373400880 0.750998460 C25 C 1.683043190 0.387458050 0.540688600 C26 C 1.617279230 0.378226540 0.828066350 C27 C 1.755176880 0.392176940 0.464769090 C28 C 1.843080530 0.388360140 0.792829720 C29 C 1.833873350 0.392585060 0.589936730 C30 C 1.772376240 0.383749600 0.867862140 C31 C 1.379218810 0.377388770 0.416989430 C32 C 1.222860760 0.372200070 0.357414580 C33 C 1.383469690 0.373017080 0.619807210 C34 C 1.452876750 0.381995700 0.350935990 C35 C 1.231411670 0.367938640 0.561245870 C36 C 1.297175600 0.377170050 0.273868100 C37 C 1.159278030 0.363219790 0.637165450 C38 C 1.071374350 0.367036650 0.309104790 C39 C 1.080581530 0.362811730 0.511997770 C40 C 1.142078640 0.371647190 0.234072360 N3 N 1.604381310 0.386977200 0.417646130 N4 N 1.310073490 0.368419450 0.684288290 O3 O 1.622182120 0.374458570 1.004751190 O4 O 1.292272700 0.380938180 0.097183260 H13 H 1.599819250 0.389858460 0.272760270 H14 H 1.467646230 0.370168480 0.907334750 H15 H 1.748482310 0.395447900 0.308113900 H16 H 1.905146900 0.388748400 0.889128870 H17 H 1.889027070 0.396211470 0.529803510 H18 H 1.776563600 0.380416580 1.023322930 H19 H 1.314635640 0.365538160 0.829174240 H20 H 1.446808600 0.385228110 0.194599700 H21 H 1.165972510 0.359948850 0.793820550 H22 H 1.009307950 0.366648460 0.212805610 H23 H 1.025427730 0.359185350 0.572130910 H24 H 1.137891230 0.374980180 0.078611520 #END data_-167.010_quin_opt_33_2484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,+z _cell_length_a 16.4027 _cell_length_b 13.1732 _cell_length_c 7.0625 _cell_angle_alpha 90.0 _cell_angle_beta 76.5649 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392156140 0.116937900 0.000401630 C2 C 0.235802300 0.111469730 0.060048240 C3 C 0.383785940 0.120922580 0.204807800 C4 C 0.471716290 0.117770850 -0.124082040 C5 C 0.231771030 0.115546630 0.262180980 C6 C 0.317132150 0.111930860 -0.082846990 C7 C 0.153152830 0.114989650 0.395584710 C8 C 0.083729960 0.106425700 0.127460250 C9 C 0.080429450 0.110491000 0.328127510 C10 C 0.160828900 0.106931280 -0.003927900 C11 C 0.535089920 0.126487700 0.154383500 C12 C 0.691443790 0.131955810 0.094736900 C13 C 0.543460150 0.122502960 -0.050022660 C14 C 0.455529820 0.125654790 0.278867180 C15 C 0.695475070 0.127878910 -0.107395840 C16 C 0.610113970 0.131494780 0.237632130 C17 C 0.774093220 0.128435850 -0.240799580 C18 C 0.843516110 0.136999730 0.027324900 C19 C 0.846816630 0.132934430 -0.173342360 C20 C 0.766417180 0.136494160 0.158713050 N1 N 0.304592390 0.120030200 0.327484830 N2 N 0.622653750 0.123395370 -0.172699660 O1 O 0.323195540 0.108435910 -0.259991190 O2 O 0.604050590 0.134989560 0.414776360 H1 H 0.300175390 0.123096560 0.472302270 H2 H 0.475310060 0.114601150 -0.279485630 H3 H 0.150180240 0.118125410 0.550839910 H4 H 0.026222730 0.102911710 0.076736020 H5 H 0.020186960 0.110133240 0.432259280 H6 H 0.166293570 0.103872020 -0.159892360 H7 H 0.627070680 0.120329040 -0.317517140 H8 H 0.451936060 0.128824490 0.434270780 H9 H 0.777065880 0.125300060 -0.396054740 H10 H 0.901023380 0.140513650 0.078049150 H11 H 0.907059190 0.133292170 -0.277474100 H12 H 0.760952560 0.139553450 0.314677520 C21 C 0.638505350 0.878007960 0.237178470 C22 C 0.794863380 0.883196860 0.177603680 C23 C 0.634254450 0.882379700 0.439996240 C24 C 0.564847360 0.873400930 0.171125090 C25 C 0.786312480 0.887458270 0.381434940 C26 C 0.720548510 0.878226730 0.094057220 C27 C 0.858446170 0.892177210 0.457354450 C28 C 0.946349820 0.888360520 0.129293880 C29 C 0.937142650 0.892585420 0.332186840 C30 C 0.875645520 0.883749920 0.054261460 C31 C 0.482488090 0.877388730 0.505134050 C32 C 0.326130030 0.872199890 0.564708870 C33 C 0.486738960 0.873017060 0.302316300 C34 C 0.556146030 0.881995720 0.571187490 C35 C 0.334680930 0.867938490 0.360877610 C36 C 0.400444870 0.877169930 0.648255350 C37 C 0.262547290 0.863219580 0.284958040 C38 C 0.174643610 0.867036340 0.613018640 C39 C 0.183850780 0.862811440 0.410125680 C40 C 0.245347900 0.871646930 0.688051060 N3 N 0.707650590 0.886977350 0.504477390 N4 N 0.413342760 0.868419370 0.237835220 O3 O 0.725451400 0.874458780 -0.082627590 O4 O 0.395541980 0.880938040 0.824940170 H13 H 0.703088540 0.889858590 0.649363220 H14 H 0.570915500 0.870168550 0.014788810 H15 H 0.851751610 0.895448160 0.614009620 H16 H 1.008416190 0.888748840 0.032994760 H17 H 0.992296370 0.896211860 0.392320060 H18 H 0.879832880 0.880416920 -0.101199300 H19 H 0.417904900 0.865538100 0.092949290 H20 H 0.550077890 0.885228100 0.727523760 H21 H 0.269241760 0.859948660 0.128302960 H22 H 0.112577210 0.866648090 0.709317790 H23 H 0.128696980 0.859185020 0.349992550 H24 H 0.241160490 0.874979900 0.843511880 #END data_-167.008_quin_opt_20_517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 7.0894 _cell_length_b 16.3437 _cell_length_c 25.7918 _cell_angle_alpha 89.1237 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271659050 1.137860590 0.507564300 C2 C 0.266194880 1.052404420 0.427935330 C3 C 0.471638840 1.134794020 0.506328390 C4 C 0.180752130 1.180674170 0.546652770 C5 C 0.465706290 1.051673140 0.428912840 C6 C 0.157690540 1.096013760 0.467674100 C7 C 0.565886770 1.009475060 0.390430900 C8 C 0.270242680 0.969409520 0.350607420 C9 C 0.468597260 0.969060640 0.351942570 C10 C 0.171435470 1.010768420 0.388345260 C11 C 0.484200290 1.217625400 0.583462190 C12 C 0.489664480 1.303081540 0.663091200 C13 C 0.284220520 1.220691940 0.584698140 C14 C 0.575107240 1.174811870 0.544373740 C15 C 0.290153070 1.303812820 0.662113690 C16 C 0.598168830 1.259472280 0.623352420 C17 C 0.189972550 1.346010850 0.700595610 C18 C 0.485616660 1.386076350 0.740419130 C19 C 0.287262090 1.386425240 0.739083980 C20 C 0.584423880 1.344717460 0.702681290 N1 N 0.560895830 1.092143270 0.467411840 N2 N 0.194963570 1.263342740 0.623614700 O1 O -0.016110280 1.098023780 0.468129380 O2 O 0.771969670 1.257462150 0.622897190 H1 H 0.703222740 1.090923120 0.467265750 H2 H 0.027563150 1.181469550 0.546171710 H3 H 0.719179800 1.008980720 0.391245730 H4 H 0.195914550 0.937462420 0.320214950 H5 H 0.547265140 0.936759330 0.322475930 H6 H 0.018468240 1.012615900 0.388807660 H7 H 0.052636600 1.264562870 0.623760740 H8 H 0.728296220 1.174016490 0.544854810 H9 H 0.036679590 1.346505210 0.699780830 H10 H 0.559944810 1.418023430 0.770811630 H11 H 0.208594270 1.418726570 0.768550670 H12 H 0.737391140 1.342870030 0.702218900 C21 C 0.492447430 0.525867930 0.092529460 C22 C 0.467781470 0.436968400 0.172058890 C23 C 0.292531370 0.527129050 0.089935740 C24 C 0.597901880 0.568322270 0.055280630 C25 C 0.269164470 0.440646990 0.167266380 C26 C 0.591026210 0.479860350 0.134498130 C27 C 0.154695590 0.399036500 0.203732800 C28 C 0.434507430 0.350834390 0.249111160 C29 C 0.237178110 0.354884990 0.243984060 C30 C 0.547322050 0.391604750 0.213360650 C31 C 0.309188470 0.613454930 0.012759300 C32 C 0.333854410 0.702354430 -0.066770160 C33 C 0.509104520 0.612193790 0.015352990 C34 C 0.203733990 0.571000640 0.050008120 C35 C 0.532471410 0.698675840 -0.061977650 C36 C 0.210609660 0.659462570 -0.029209380 C37 C 0.646940330 0.740286290 -0.098444050 C38 C 0.367128470 0.788488370 -0.143822450 C39 C 0.564457780 0.784437770 -0.138695340 C40 C 0.254313840 0.747718000 -0.108071930 N3 N 0.188783350 0.484808630 0.127044670 N4 N 0.612852510 0.654514260 -0.021755950 O3 O 0.764538680 0.478083370 0.137369570 O4 O 0.037097190 0.661239430 -0.032080870 H13 H 0.046799150 0.486698930 0.124467080 H14 H 0.750499710 0.565742980 0.058691610 H15 H 0.002113790 0.401933110 0.199986910 H16 H 0.497148420 0.315990970 0.280847950 H17 H 0.147577610 0.323076420 0.271869930 H18 H 0.700060200 0.390121740 0.215826350 H19 H 0.754836750 0.652623930 -0.019178310 H20 H 0.051136160 0.573579940 0.046597140 H21 H 0.799522080 0.737389700 -0.094698210 H22 H 0.304487460 0.823331750 -0.175559270 H23 H 0.654058250 0.816246360 -0.166581260 H24 H 0.101575670 0.749201060 -0.110537650 #END data_-166.945_quin_opt_33_1843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z _cell_length_a 16.2326 _cell_length_b 13.0226 _cell_length_c 7.0739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.5157 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527397440 0.622951080 0.564642770 C2 C 0.373702050 0.628114910 0.541843480 C3 C 0.519820400 0.626170450 0.764391970 C4 C 0.605299890 0.618894660 0.482231680 C5 C 0.370388590 0.631228750 0.741602170 C6 C 0.453287250 0.623797820 0.441968420 C7 C 0.293441670 0.635343590 0.833424470 C8 C 0.224245080 0.633199490 0.529065100 C9 C 0.221646230 0.636283880 0.727743600 C10 C 0.299703470 0.629184890 0.438451960 C11 C 0.668574300 0.621160540 0.793756630 C12 C 0.822269720 0.615996780 0.816555950 C13 C 0.676151370 0.617941240 0.594007460 C14 C 0.590671900 0.625216920 0.876167770 C15 C 0.825583180 0.612882940 0.616797260 C16 C 0.742684530 0.620313760 0.916431040 C17 C 0.902530050 0.608768130 0.524974920 C18 C 0.971726670 0.610912300 0.829334310 C19 C 0.974325520 0.607827910 0.630655810 C20 C 0.896268270 0.614926900 0.919947450 N1 N 0.442273260 0.630227550 0.845187180 N2 N 0.753698550 0.613884100 0.513212290 O1 O 0.458681950 0.621030840 0.268234080 O2 O 0.737289850 0.623080910 1.090165380 H1 H 0.438392710 0.632287090 0.987524500 H2 H 0.608334500 0.616544240 0.328906780 H3 H 0.291018490 0.637732870 0.986921280 H4 H 0.167480210 0.633993730 0.448110170 H5 H 0.162690300 0.639436150 0.800014130 H6 H 0.304577300 0.626732770 0.285557720 H7 H 0.757579030 0.611824530 0.370874910 H8 H 0.587637290 0.627567340 1.029492670 H9 H 0.904953310 0.606378880 0.371478170 H10 H 1.028491570 0.610118130 0.910289260 H11 H 1.033281520 0.604675670 0.558385350 H12 H 0.891394500 0.617378980 1.072841740 C21 C 0.985451450 0.126684430 -0.124209080 C22 C 1.139185660 0.133812510 -0.146986150 C23 C 0.993177710 0.124060340 0.075540300 C24 C 0.907459930 0.124411310 -0.206636250 C25 C 1.142647240 0.131046760 0.052776820 C26 C 1.059498500 0.131780970 -0.246871700 C27 C 1.219689360 0.133092040 0.144610370 C28 C 1.288686600 0.140529540 -0.159750500 C29 C 1.291432630 0.137760260 0.038933380 C30 C 1.213134690 0.138561210 -0.250371770 C31 C 0.844390490 0.116933670 0.104871420 C32 C 0.690656250 0.109805650 0.127648510 C33 C 0.836664200 0.119557830 -0.094877940 C34 C 0.922381960 0.119206750 0.187298620 C35 C 0.687194670 0.112571410 -0.072114450 C36 C 0.770343390 0.111837090 0.227534080 C37 C 0.610152600 0.110526170 -0.163948050 C38 C 0.541155330 0.103088730 0.140412860 C39 C 0.538409310 0.105858010 -0.058271030 C40 C 0.616707240 0.105057060 0.231034130 N3 N 1.070812940 0.126378880 0.156355270 N4 N 0.759028920 0.117239240 -0.175692860 O3 O 1.053974360 0.134106470 -0.420607000 O4 O 0.775867520 0.109511760 0.401269400 H13 H 1.074797650 0.124262010 0.298674470 H14 H 0.904311970 0.126569580 -0.359958770 H15 H 1.222226320 0.130962340 0.298110550 H16 H 1.345412230 0.144194320 -0.240701130 H17 H 1.350462640 0.139270200 0.111209650 H18 H 1.208146790 0.140589650 -0.403268130 H19 H 0.755044290 0.119356090 -0.318012130 H20 H 0.925529920 0.117048480 0.340621150 H21 H 0.607615560 0.112655900 -0.317448160 H22 H 0.484429670 0.099424010 0.221363520 H23 H 0.479379210 0.104348100 -0.130547220 H24 H 0.621695090 0.103028580 0.383930530 #END data_-166.941_quin_opt_5_13051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 31.4442 _cell_length_b 7.0528 _cell_length_c 9.5446 _cell_angle_alpha 93.0231 _cell_angle_beta 46.3161 _cell_angle_gamma 80.1965 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368523340 0.773824880 0.967636310 C2 C 0.329894060 0.757991060 0.811048420 C3 C 0.358723820 0.980501070 0.979612610 C4 C 0.391767880 0.684818000 1.037884210 C5 C 0.321216250 0.964450040 0.827223820 C6 C 0.354289060 0.650847430 0.881171720 C7 C 0.297822260 1.063141510 0.758940830 C8 C 0.291919700 0.752314950 0.659834150 C9 C 0.283474700 0.957619100 0.676599800 C10 C 0.314899270 0.654938830 0.726688880 C11 C 0.395758830 1.003396800 1.132095240 C12 C 0.434388150 1.019230610 1.288683050 C13 C 0.405558390 0.796720600 1.120118850 C14 C 0.372514280 1.092403720 1.061847460 C15 C 0.443065960 0.812771640 1.272507650 C16 C 0.409993100 1.126374300 1.218559950 C17 C 0.466459960 0.714080110 1.340790520 C18 C 0.472362560 1.024906680 1.439897110 C19 C 0.480807560 0.819602530 1.423131460 C20 C 0.449382990 1.122282790 1.373042370 N1 N 0.335654500 1.067810890 0.909496720 N2 N 0.428627700 0.709410840 1.190234870 O1 O 0.362499570 0.471150930 0.869571800 O2 O 0.401782680 1.306070750 1.230159580 H1 H 0.328963740 1.215058250 0.919877120 H2 H 0.398586140 0.526309700 1.025860280 H3 H 0.291186270 1.221780460 0.771491900 H4 H 0.280480380 0.671567100 0.594964380 H5 H 0.265459410 1.035223590 0.624521370 H6 H 0.322150520 0.496794780 0.716629550 H7 H 0.435318420 0.562163420 1.179854430 H8 H 0.365696020 1.250912030 1.073871400 H9 H 0.473095990 0.555441220 1.328239470 H10 H 0.483801930 1.105654530 1.504766780 H11 H 0.498822890 0.741998100 1.475209920 H12 H 0.442131730 1.280426900 1.383101830 C21 C 0.152144140 0.534229210 0.124870970 C22 C 0.192845390 0.533991670 0.275766680 C23 C 0.151558930 0.735521630 0.121512730 C24 C 0.132755330 0.440149000 0.053344500 C25 C 0.191113300 0.734694990 0.268340530 C26 C 0.173207930 0.422197430 0.203643490 C27 C 0.210154970 0.838037790 0.338347240 C28 C 0.232344620 0.543126980 0.421860400 C29 C 0.230431950 0.742650020 0.413818140 C30 C 0.213662640 0.441232680 0.353290700 C31 C 0.112138120 0.742992480 -0.025139650 C32 C 0.071436830 0.743230080 -0.176035260 C33 C 0.112723280 0.541700130 -0.021781320 C34 C 0.131526940 0.837072710 0.046386700 C35 C 0.073168920 0.542526760 -0.168609110 C36 C 0.091074340 0.855024280 -0.103912280 C37 C 0.054127240 0.439183950 -0.238615710 C38 C 0.031937550 0.734094820 -0.322128780 C39 C 0.033850210 0.534571790 -0.314086520 C40 C 0.050619530 0.835989120 -0.253559080 N3 N 0.170854660 0.827952940 0.192847130 N4 N 0.093427560 0.449268830 -0.093115830 O3 O 0.174036560 0.247290840 0.207711150 O4 O 0.090245620 1.029930980 -0.107979640 H13 H 0.170137640 0.971056590 0.188650680 H14 H 0.133924100 0.286061660 0.058668990 H15 H 0.208791170 0.992242980 0.332522950 H16 H 0.248336160 0.470323410 0.481413790 H17 H 0.245012600 0.823734000 0.467301660 H18 H 0.214365590 0.287280580 0.356724900 H19 H 0.094144630 0.306165100 -0.088919360 H20 H 0.130358170 0.991160050 0.041062220 H21 H 0.055491000 0.284978840 -0.232791440 H22 H 0.015945970 0.806898450 -0.381682070 H23 H 0.019269530 0.453487880 -0.367570060 H24 H 0.049916590 0.989941240 -0.256993400 #END data_-166.930_quin_opt_1_2608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 17.6833 _cell_length_b 85.8559 _cell_length_c 20.3268 _cell_angle_alpha 168.6222 _cell_angle_beta 159.2857 _cell_angle_gamma 9.6922 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108511950 0.471350290 0.960713870 C2 C -1.372895650 0.914698400 1.538878700 C3 C 0.601673140 0.308282240 0.623414480 C4 C 0.594101650 0.333322710 0.839195760 C5 C -0.840018760 0.739741110 1.186304650 C6 C -0.920554890 0.787923530 1.442835270 C7 C -1.290642710 0.866640740 1.287713640 C8 C -2.787583400 1.337437820 2.084591910 C9 C -2.251065360 1.161469040 1.731394580 C10 C -2.347042230 1.213413670 1.985948250 C11 C 2.055061310 -0.127111620 0.051493940 C12 C 3.536469770 -0.570460070 -0.526671570 C13 C 1.561900990 0.035956090 0.388792650 C14 C 1.569471880 0.010915910 0.173012090 C15 C 3.003592880 -0.395502780 -0.174097520 C16 C 3.084128430 -0.443684910 -0.430627430 C17 C 3.454216540 -0.522402360 -0.275506540 C18 C 4.951158100 -0.993199780 -1.072385490 C19 C 4.414640060 -0.817230990 -0.719188160 C20 C 4.510616930 -0.869175630 -0.973741840 N1 N 0.115103980 0.446690760 0.746340460 N2 N 2.048470440 -0.102452490 0.265866700 O1 O -1.360589020 0.933073180 1.740456370 O2 O 3.524164020 -0.588835190 -0.728249930 H1 H 0.479077340 0.326948310 0.502107870 H2 H 0.190081600 0.466060960 1.107646720 H3 H -0.880033040 0.731860450 1.016354980 H4 H -3.539506880 1.568104770 2.430551740 H5 H -2.591155720 1.257033810 1.805828950 H6 H -2.733229230 1.340848990 2.247526800 H7 H 1.684495910 0.017290350 0.510099930 H8 H 1.973491950 -0.121822350 -0.095438880 H9 H 3.043608040 -0.387622450 -0.004148530 H10 H 5.703082470 -1.223867060 -1.418346010 H11 H 4.754731580 -0.912796150 -0.793623170 H12 H 4.896804220 -0.996611000 -1.235320350 #END data_-166.896_quin_opt_19_3917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z _cell_length_a 13.4713 _cell_length_b 7.076 _cell_length_c 16.2486 _cell_angle_alpha 90.0 _cell_angle_beta 71.6726 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.878590200 0.965495310 0.115620290 C2 C 0.884078990 0.987456790 -0.039409620 C3 C 0.878657530 0.765690160 0.108144620 C4 C 0.875956210 1.048340370 0.194109890 C5 C 0.883947030 0.787663230 -0.042575250 C6 C 0.881344610 1.087773590 0.040774770 C7 C 0.886584540 0.695413670 -0.120103130 C8 C 0.889483580 0.999423300 -0.190172520 C9 C 0.889315050 0.800713350 -0.192615760 C10 C 0.886868190 1.090454120 -0.114138700 C11 C 0.873459550 0.737141450 0.258170780 C12 C 0.867970680 0.715179940 0.413200730 C13 C 0.873392150 0.936946580 0.265646490 C14 C 0.876093570 0.654296350 0.179681220 C15 C 0.868102650 0.914973510 0.416366360 C16 C 0.870705180 0.614863120 0.333016340 C17 C 0.865465100 1.007223110 0.493894210 C18 C 0.862566000 0.703213450 0.563963630 C19 C 0.862734530 0.901923400 0.566406880 C20 C 0.865181380 0.612182630 0.487929820 N1 N 0.881242690 0.684461300 0.030019940 N2 N 0.870807020 1.018175390 0.343771220 O1 O 0.881338390 1.261550530 0.046069010 O2 O 0.870711220 0.441086180 0.327722150 H1 H 0.881419670 0.542100830 0.026186370 H2 H 0.875981920 1.201692040 0.197047390 H3 H 0.886477790 0.541890690 -0.122411470 H4 H 0.891627200 1.080076060 -0.247499620 H5 H 0.891363170 0.728116650 -0.252021330 H6 H 0.886870970 1.243387120 -0.109354870 H7 H 0.870630080 1.160535930 0.347604700 H8 H 0.876067870 0.500944680 0.176743730 H9 H 0.865571820 1.160746020 0.496202620 H10 H 0.860422300 0.622560660 0.621290780 H11 H 0.860686370 0.974520030 0.625812530 H12 H 0.865178640 0.459249590 0.483146030 C21 C 0.381714100 1.667168840 0.935936810 C22 C 0.389350840 1.643799750 1.087448660 C23 C 0.378005190 1.866767750 0.944823810 C24 C 0.379807420 1.585104650 0.858461060 C25 C 0.385395110 1.843423500 1.092143470 C26 C 0.387662600 1.544287580 1.008207640 C27 C 0.387112790 1.934897630 1.168727670 C28 C 0.396662600 1.630462950 1.234824110 C29 C 0.392683230 1.829009660 1.238810000 C30 C 0.394960210 1.540191060 1.159726820 C31 C 0.370587230 1.896681610 0.798195890 C32 C 0.362950420 1.920050720 0.646684040 C33 C 0.374296070 1.697082720 0.789308890 C34 C 0.372493940 1.978745840 0.875671580 C35 C 0.366906150 1.720426970 0.641989230 C36 C 0.364638760 2.019562920 0.725925000 C37 C 0.365188430 1.628952790 0.565405080 C38 C 0.355638560 1.933387500 0.499308640 C39 C 0.359617920 1.734840790 0.495322750 C40 C 0.357340950 2.023659390 0.574405930 N3 N 0.379890340 1.947217720 1.021949600 N4 N 0.372410960 1.616632790 0.712183030 O3 O 0.390954100 1.370679580 1.001654720 O4 O 0.361347090 2.193170910 0.732477960 H13 H 0.377359510 2.089456970 1.026725160 H14 H 0.382762630 1.431884160 0.854391210 H15 H 0.384066440 2.088291210 1.172214230 H16 H 0.401001340 1.549342470 1.290256900 H17 H 0.393989530 1.901012780 1.297492220 H18 H 0.397863720 1.387408710 1.153831310 H19 H 0.374941820 1.474393480 0.707407540 H20 H 0.369538730 2.131966330 0.879741430 H21 H 0.368234750 1.475559290 0.561918460 H22 H 0.351299750 2.014508000 0.443875850 H23 H 0.358311580 1.662837730 0.436640460 H24 H 0.354437470 2.176441780 0.580301380 #END data_-166.894_quin_opt_62_1608__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 32.4269 _cell_length_b 12.9145 _cell_length_c 7.0609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075436600 0.056253660 0.561623460 C2 C 0.152415360 0.058822630 0.584417140 C3 C 0.073626540 0.059068440 0.762350030 C4 C 0.039039990 0.053746510 0.456691680 C5 C 0.148488110 0.061510620 0.783897370 C6 C 0.115671250 0.055992660 0.461640340 C7 C 0.184146640 0.064172390 0.897893340 C8 C 0.227007840 0.061522330 0.615906980 C9 C 0.222756000 0.064170380 0.814103820 C10 C 0.192055470 0.058875280 0.503555790 C11 C -0.001083100 0.056800230 0.747528650 C12 C -0.078061880 0.054231200 0.724735000 C13 C 0.000726940 0.053985390 0.546802110 C14 C 0.035313480 0.059307420 0.852460450 C15 C -0.074134630 0.051543210 0.525254770 C16 C -0.041317790 0.057061260 0.847511800 C17 C -0.109793140 0.048881400 0.411258770 C18 C -0.152654350 0.051531390 0.693245150 C19 C -0.148402510 0.048883350 0.495048310 C20 C -0.117701980 0.054178440 0.805596340 N1 N 0.109892420 0.061509860 0.865575050 N2 N -0.035538970 0.051544000 0.443577120 O1 O 0.117839240 0.053576570 0.287408420 O2 O -0.043485770 0.059477190 1.021743730 H1 H 0.107844970 0.063668390 1.008140510 H2 H 0.041811330 0.051616640 0.303441310 H3 H 0.181067870 0.066234600 1.051139940 H4 H 0.257461870 0.061543070 0.552245270 H5 H 0.250023170 0.066264390 0.903348410 H6 H 0.193900460 0.056759250 0.350184990 H7 H -0.033491470 0.049385500 0.301011600 H8 H 0.032542140 0.061437300 1.005710820 H9 H -0.106714400 0.046819160 0.258012220 H10 H -0.183108390 0.051510590 0.756906890 H11 H -0.175669720 0.046789300 0.405803780 H12 H -0.119546990 0.056294500 0.958967170 C21 C 0.933510780 0.302886490 1.137568160 C22 C 1.010488510 0.302622080 1.114228350 C23 C 0.931659160 0.310839580 0.937311180 C24 C 0.897134230 0.299241500 1.242535040 C25 C 1.006519750 0.310605030 0.915239810 C26 C 0.973768010 0.298335220 1.237012820 C27 C 1.042156420 0.314572660 0.801226660 C28 C 1.085078210 0.302661450 1.082216970 C29 C 1.080785090 0.310610730 0.884513620 C30 C 1.050147340 0.298777290 1.194588860 C31 C 0.856949270 0.311264290 0.952657470 C32 C 0.779971530 0.311528770 0.975997270 C33 C 0.858800880 0.303311280 1.152914430 C34 C 0.893325790 0.314909250 0.847690560 C35 C 0.783940280 0.303545830 1.174985800 C36 C 0.816692020 0.315815540 0.853212770 C37 C 0.748303640 0.299578230 1.288998980 C38 C 0.705381830 0.311489510 1.008008660 C39 C 0.709674960 0.303540230 1.205712010 C40 C 0.740312710 0.315373670 0.895636770 N3 N 0.967905250 0.314456500 0.834054950 N4 N 0.822554760 0.299694320 1.256170630 O3 O 0.975972120 0.291413150 1.410830750 O4 O 0.814487910 0.322737770 0.679394860 H13 H 0.965828630 0.319936010 0.691796300 H14 H 0.899937320 0.293169730 1.395419930 H15 H 1.039045750 0.320707310 0.648358460 H16 H 1.115546940 0.299644620 1.145490020 H17 H 1.108035180 0.313697750 0.795255410 H18 H 1.052024150 0.292672410 1.347593460 H19 H 0.824631420 0.294214780 1.398429320 H20 H 0.890522710 0.320981020 0.694805660 H21 H 0.751414270 0.293443620 1.441867150 H22 H 0.674913100 0.314506410 0.944735600 H23 H 0.682424830 0.300453240 1.294970190 H24 H 0.738435870 0.321478510 0.742632140 #END data_-166.844_quin_opt_20_7785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 18.3569 _cell_length_b 7.1007 _cell_length_c 25.0016 _cell_angle_alpha 90.0 _cell_angle_beta 111.7457 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268120300 0.375535670 0.333211940 C2 C 0.400966960 0.380458720 0.411792000 C3 C 0.269204090 0.575355840 0.333180580 C4 C 0.203357580 0.279675390 0.295188770 C5 C 0.398368450 0.579526870 0.409611560 C6 C 0.335214570 0.266949490 0.373275650 C7 C 0.462066890 0.684562750 0.446947580 C8 C 0.529917180 0.394571980 0.487992500 C9 C 0.526729660 0.592439590 0.485474550 C10 C 0.467457720 0.291006690 0.451401290 C11 C 0.140465870 0.577833440 0.256937450 C12 C 0.007619160 0.572910410 0.178357390 C13 C 0.139382030 0.378013300 0.256968810 C14 C 0.205228550 0.673693750 0.294960570 C15 C 0.010217670 0.373842260 0.180537840 C16 C 0.073371570 0.686419650 0.216873690 C17 C -0.053480740 0.268806350 0.143201860 C18 C -0.121331070 0.558797150 0.102156950 C19 C -0.118143550 0.360929530 0.104674900 C20 C -0.058871610 0.662362440 0.138748160 N1 N 0.333693950 0.669549690 0.371069330 N2 N 0.074892130 0.283819480 0.219080030 O1 O 0.335303350 0.093367200 0.373906870 O2 O 0.073282720 0.860001960 0.216242540 H1 H 0.333213580 0.811651650 0.370203300 H2 H 0.204912230 0.126796630 0.296635300 H3 H 0.459964130 0.837506970 0.445210000 H4 H 0.580968130 0.324320560 0.518408090 H5 H 0.575491180 0.674819720 0.514032310 H6 H 0.467431000 0.138222670 0.451887630 H7 H 0.075372580 0.141717460 0.219946080 H8 H 0.203673900 0.826572510 0.293514040 H9 H -0.051378050 0.115862190 0.144939410 H10 H -0.172382060 0.629048590 0.071741370 H11 H -0.166905150 0.278549460 0.076117110 H12 H -0.058844920 0.815146490 0.138261780 C21 C 0.189541520 0.038989650 0.659679570 C22 C 0.243420780 0.047545100 0.581301640 C23 C 0.191749460 -0.160614810 0.657970450 C24 C 0.162478290 0.128227890 0.698419200 C25 C 0.244102680 -0.151679650 0.581741350 C26 C 0.215767110 0.154324540 0.620686510 C27 C 0.270842610 -0.250198200 0.543606900 C28 C 0.295846020 0.046517330 0.505215980 C29 C 0.296271630 -0.151566850 0.506002580 C30 C 0.269604350 0.143692760 0.542595070 C31 C 0.139669960 -0.176154390 0.733954540 C32 C 0.085790640 -0.184709860 0.812332460 C33 C 0.137461960 0.023450050 0.735663650 C34 C 0.166733190 -0.265392660 0.695214950 C35 C 0.085108740 0.014514890 0.811892750 C36 C 0.113444380 -0.291489320 0.772947640 C37 C 0.058368800 0.113033480 0.850027160 C38 C 0.033365330 -0.183682080 0.888418060 C39 C 0.032939730 0.014402100 0.887631470 C40 C 0.059607000 -0.280857510 0.851038980 N3 N 0.218665820 -0.248213900 0.619379240 N4 N 0.110545610 0.111049090 0.774254900 O3 O 0.214272200 0.327823620 0.621569140 O4 O 0.114939160 -0.464988410 0.772064950 H13 H 0.219833210 -0.390295610 0.619005300 H14 H 0.161742830 0.281184170 0.698308670 H15 H 0.271322860 -0.403273490 0.544006880 H16 H 0.315936920 0.121908670 0.475507180 H17 H 0.316775320 -0.228957880 0.476816410 H18 H 0.268253310 0.296392470 0.543441000 H19 H 0.109378270 0.253130880 0.774628810 H20 H 0.167468660 -0.418348950 0.695325480 H21 H 0.057888500 0.266108700 0.849627200 H22 H 0.013274380 -0.259073450 0.918126850 H23 H 0.012435990 0.091793060 0.916817660 H24 H 0.060958050 -0.433557260 0.850193090 #END data_-166.837_quin_opt_14_1925__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9409 _cell_length_b 7.094 _cell_length_c 32.5149 _cell_angle_alpha 90.0 _cell_angle_beta 46.2729 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.742222680 0.275384670 0.829560360 C2 C 0.740017910 0.286652210 0.906875640 C3 C 0.750653600 0.075812860 0.830377970 C4 C 0.739240380 0.363290880 0.791791800 C5 C 0.748577980 0.087389380 0.905540590 C6 C 0.736422130 0.392083950 0.868503600 C7 C 0.751874840 -0.009822790 0.942707270 C8 C 0.738121260 0.288250280 0.981946460 C9 C 0.746665440 0.090117080 0.980265200 C10 C 0.734922490 0.384147470 0.945496580 C11 C 0.752856460 0.057634020 0.755483580 C12 C 0.755061380 0.046366470 0.678168270 C13 C 0.744425680 0.257205820 0.754665930 C14 C 0.755838690 -0.030272220 0.793252130 C15 C 0.746501300 0.245629310 0.679503320 C16 C 0.758656950 -0.059065290 0.716540330 C17 C 0.743204510 0.342841520 0.642336650 C18 C 0.756958240 0.044768420 0.603097420 C19 C 0.748414050 0.242901620 0.604778680 C20 C 0.760157000 -0.051128770 0.639547300 N1 N 0.753645050 -0.010456290 0.867979030 N2 N 0.741434160 0.343474930 0.717064860 O1 O 0.729060130 0.565574780 0.868394780 O2 O 0.766019290 -0.232556130 0.716649090 H1 H 0.759302170 -0.152557520 0.867867020 H2 H 0.732789230 0.516272870 0.792549480 H3 H 0.758455430 -0.162929420 0.941619490 H4 H 0.734138040 0.364676000 1.011598200 H5 H 0.749215020 0.013723450 1.008723880 H6 H 0.728419370 0.536836580 0.945342180 H7 H 0.735776970 0.485576220 0.717176930 H8 H 0.762289840 -0.183254210 0.792494460 H9 H 0.736623990 0.495948070 0.643424370 H10 H 0.760941590 -0.031657320 0.573445630 H11 H 0.745864540 0.319295190 0.576319940 H12 H 0.766660060 -0.203817920 0.639701690 #END data_-166.827_quin_opt_20_22254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 24.1394 _cell_length_b 32.5326 _cell_length_c 7.0932 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 32.4252 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121204150 0.801015490 0.167798570 C2 C 0.120508040 0.724601700 0.155797360 C3 C 0.125767020 0.795651680 0.367345840 C4 C 0.119458770 0.840461660 0.080251110 C5 C 0.125028910 0.721391410 0.355062890 C6 C 0.118307390 0.765060510 0.050739820 C7 C 0.127037190 0.682318200 0.451914590 C8 C 0.120121780 0.650174130 0.153475260 C9 C 0.124606640 0.647335970 0.351616280 C10 C 0.118110260 0.688513820 0.057935810 C11 C 0.126727970 0.869477060 0.386217510 C12 C 0.127424010 0.945890910 0.398218760 C13 C 0.122165030 0.874840920 0.186670270 C14 C 0.128473390 0.830030890 0.473765010 C15 C 0.122903150 0.949101190 0.198953230 C16 C 0.129624770 0.905432040 0.503276300 C17 C 0.120894830 0.988174400 0.102101490 C18 C 0.127810170 1.020318530 0.400540850 C19 C 0.123325320 1.023156690 0.202399830 C20 C 0.129821690 0.981978840 0.496080300 N1 N 0.127438480 0.756418310 0.453263340 N2 N 0.120493620 0.914074300 0.100752810 O1 O 0.114347130 0.769124000 -0.122736790 O2 O 0.133584860 0.901368660 0.676752930 H1 H 0.130872320 0.753242330 0.595327750 H2 H 0.115931960 0.843205730 -0.072722170 H3 H 0.130510250 0.679913230 0.605024010 H4 H 0.118247150 0.622502480 0.076768120 H5 H 0.126218100 0.617365560 0.427729580 H6 H 0.114637760 0.692145090 -0.094742030 H7 H 0.117059800 0.917250220 -0.041311660 H8 H 0.132000200 0.827286820 0.626738290 H9 H 0.117421740 0.990579430 -0.051007860 H10 H 0.129684740 1.047990240 0.477248010 H11 H 0.121713820 1.053127160 0.126286590 H12 H 0.133294220 0.978347570 0.648758170 C21 C 0.124373730 0.371809300 0.218187200 C22 C 0.125562230 0.447940360 0.210573270 C23 C 0.124371490 0.371886510 0.018136150 C24 C 0.123852200 0.334907220 0.315456340 C25 C 0.125480060 0.445947360 0.011350080 C26 C 0.124975450 0.410565930 0.325530580 C27 C 0.126037910 0.482176600 -0.095083350 C28 C 0.126790930 0.521751350 0.193837290 C29 C 0.126691480 0.519433880 -0.004172030 C30 C 0.126214890 0.486252080 0.298773930 C31 C 0.123339390 0.297992200 0.018257050 C32 C 0.122150830 0.221861180 0.025870960 C33 C 0.123341570 0.297915020 0.218308080 C34 C 0.123860960 0.334894230 -0.079012120 C35 C 0.122232990 0.223854170 0.225094150 C36 C 0.122737700 0.259235530 -0.089086360 C37 C 0.121675110 0.187624980 0.331527620 C38 C 0.120922020 0.148050260 0.042606950 C39 C 0.121021470 0.150367730 0.240616280 C40 C 0.121498060 0.183549530 -0.062329690 N3 N 0.124853360 0.408667170 -0.077458810 N4 N 0.122859730 0.261134310 0.313903010 O3 O 0.124996320 0.411081470 0.499292480 O4 O 0.122716670 0.258720090 -0.262848270 H13 H 0.125021110 0.407857690 -0.219702050 H14 H 0.123854010 0.336231840 0.468463830 H15 H 0.125972860 0.480585230 -0.248144520 H16 H 0.127294420 0.551169130 0.263129540 H17 H 0.127147230 0.547138670 -0.087624440 H18 H 0.126244880 0.486635490 0.451717990 H19 H 0.122692020 0.261943810 0.456146300 H20 H 0.123859150 0.333569620 -0.232019610 H21 H 0.121740130 0.189216330 0.484588730 H22 H 0.120418460 0.118632520 -0.026685310 H23 H 0.120565680 0.122662920 0.324068630 H24 H 0.121468100 0.183166070 -0.215273780 #END data_-166.790_quin_opt_60_4901__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 142.8848 _cell_length_b 4.1981 _cell_length_c 13.4 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962605010 0.805790030 0.241417430 C2 C 0.977271320 0.501488540 0.205280690 C3 C 0.962270460 0.895159850 0.139352640 C4 C 0.955663230 0.911074740 0.306637110 C5 C 0.976535630 0.599093030 0.104537060 C6 C 0.970265210 0.601043950 0.279748710 C7 C 0.983335020 0.500401160 0.034906790 C8 C 0.991479790 0.210270790 0.165439180 C9 C 0.990682780 0.308703820 0.065457740 C10 C 0.984816430 0.306831090 0.234010360 C11 C 0.948031030 1.193171330 0.170664240 C12 C 0.933364730 1.497473040 0.206800980 C13 C 0.948365590 1.103801740 0.272729040 C14 C 0.954972800 1.087886640 0.105444540 C15 C 0.934100410 1.399868550 0.307544620 C16 C 0.940370830 1.397917430 0.132332950 C17 C 0.927301030 1.498560400 0.377174900 C18 C 0.919156260 1.788691010 0.246642520 C19 C 0.919953270 1.690257960 0.346623960 C20 C 0.925819620 1.692130710 0.178071330 N1 N 0.969189060 0.789804420 0.075055620 N2 N 0.941446980 1.209157200 0.337026040 O1 O 0.970668840 0.521014440 0.368149610 O2 O 0.939967210 1.477947390 0.043932080 H1 H 0.968797540 0.855928550 0.002766250 H2 H 0.956184380 0.837235840 0.384124250 H3 H 0.982758120 0.575637830 -0.042467590 H4 H 0.997276230 0.060088390 0.188297550 H5 H 0.995880810 0.234011640 0.011145860 H6 H 0.985159050 0.236610420 0.311844210 H7 H 0.941838500 1.143032800 0.409315420 H8 H 0.954451650 1.161725540 0.027957400 H9 H 0.927877920 1.423324000 0.454549270 H10 H 0.913359820 1.938873650 0.223784160 H11 H 0.914755230 1.764950420 0.400935830 H12 H 0.925477000 1.762351410 0.100237470 C21 C 0.037394990 0.305789360 0.258582550 C22 C 0.022728680 0.001488090 0.294719220 C23 C 0.037729540 0.395159270 0.360647330 C24 C 0.044336780 0.411073940 0.193362910 C25 C 0.023464360 0.099092660 0.395462840 C26 C 0.029734800 0.101043350 0.220251240 C27 C 0.016664970 0.000400920 0.465093080 C28 C 0.008520210 -0.289729460 0.334560660 C29 C 0.009317200 -0.191296350 0.434542100 C30 C 0.015183570 -0.193169290 0.265989520 C31 C 0.051968980 0.693170550 0.329335790 C32 C 0.066635280 0.997472060 0.293199120 C33 C 0.051634420 0.603800880 0.227271010 C34 C 0.045027200 0.587886000 0.394555450 C35 C 0.065899600 0.899867490 0.192455500 C36 C 0.059629170 0.897916590 0.367667120 C37 C 0.072698990 0.998559200 0.122825250 C38 C 0.080843750 1.288689820 0.253357650 C39 C 0.080046760 1.190256700 0.153376220 C40 C 0.074180390 1.192129650 0.321928800 N3 N 0.030810940 0.289803970 0.424944310 N4 N 0.058553040 0.709156200 0.162974050 O3 O 0.029331170 0.021013770 0.131850350 O4 O 0.060032790 0.977946610 0.456067980 H13 H 0.031202450 0.355928160 0.497233670 H14 H 0.043815630 0.337234980 0.115875770 H15 H 0.017241860 0.075637650 0.542467440 H16 H 0.002723760 -0.439911810 0.311702270 H17 H 0.004119170 -0.265988420 0.488853940 H18 H 0.014840960 -0.263390030 0.188155680 H19 H 0.058161520 0.643031750 0.090684680 H20 H 0.045548340 0.661724950 0.472042590 H21 H 0.072122110 0.923322740 0.045450890 H22 H 0.086640200 1.438872410 0.276216040 H23 H 0.085244790 1.264949040 0.099064380 H24 H 0.074523010 1.262350410 0.399762650 #END data_-166.764_quin_opt_61_13178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,-y,-z 4 1/2-x,1/2+y,+z _cell_length_a 122.5444 _cell_length_b 4.1857 _cell_length_c 14.1121 _cell_angle_alpha 59.8637 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933960110 -1.289233210 1.241485670 C2 C 0.915719130 -1.595625570 1.274614210 C3 C 0.934057740 -1.254436240 1.136152430 C4 C 0.942737130 -1.157108710 1.274712210 C5 C 0.916321760 -1.552636290 1.168711750 C6 C 0.924610490 -1.464733150 1.316932700 C7 C 0.907702100 -1.680402830 1.130325380 C8 C 0.898024450 -1.890990270 1.301798740 C9 C 0.898706540 -1.846910270 1.196378550 C10 C 0.906475830 -1.765930470 1.339755690 C11 C 0.951743170 -0.955692460 1.100156480 C12 C 0.969984160 -0.649300260 1.067027950 C13 C 0.951645540 -0.990489580 1.205489730 C14 C 0.942966160 -1.087816730 1.066929890 C15 C 0.969381530 -0.692289540 1.172930410 C16 C 0.961092800 -0.780192300 1.024709400 C17 C 0.978001180 -0.564523230 1.211316820 C18 C 0.987678840 -0.353935950 1.039843470 C19 C 0.986996750 -0.398015940 1.145263660 C20 C 0.979227460 -0.478995730 1.001886520 N1 N 0.925316260 -1.386387900 1.103752150 N2 N 0.960387030 -0.858537700 1.237889960 O1 O 0.924384130 -1.497306050 1.408707120 O2 O 0.961319160 -0.747619940 0.932935040 H1 H 0.925556990 -1.358035560 1.028417110 H2 H 0.942335060 -1.189329510 1.355952610 H3 H 0.908179710 -1.647132020 1.048932330 H4 H 0.890925600 -2.022032980 1.352643020 H5 H 0.892110490 -1.944233890 1.165935300 H6 H 0.906290970 -1.794308390 1.420499360 H7 H 0.960146290 -0.886890100 1.313225040 H8 H 0.943368220 -1.055595930 0.985689490 H9 H 0.977523580 -0.597793960 1.292709830 H10 H 0.994777700 -0.222893390 0.988999190 H11 H 0.993592810 -0.300692250 1.175706880 H12 H 0.979412330 -0.450617600 0.921142810 C21 C 0.066044500 1.288951760 0.258554570 C22 C 0.084283670 1.595462570 0.225416040 C23 C 0.065945430 1.254226350 0.363878680 C24 C 0.057264060 1.157070440 0.225294650 C25 C 0.083684130 1.552240980 0.331347880 C26 C 0.075394490 1.464439260 0.183111720 C27 C 0.092302750 1.680063000 0.369729590 C28 C 0.101969360 1.891428690 0.198159950 C29 C 0.101291510 1.847038230 0.303619440 C30 C 0.093521750 1.766128540 0.160231220 C31 C 0.048250300 0.956137490 0.399786420 C32 C 0.030011130 0.649626400 0.432924990 C33 C 0.048349370 0.990862620 0.294462350 C34 C 0.057030730 1.088018810 0.433046350 C35 C 0.030610680 0.692848000 0.326993150 C36 C 0.038900310 0.780649990 0.475229280 C37 C 0.021992060 0.565025970 0.288611430 C38 C 0.012325460 0.353660010 0.460181110 C39 C 0.013003300 0.398050460 0.354721620 C40 C 0.020773060 0.478960160 0.498109840 N3 N 0.074693890 1.385695590 0.396342750 N4 N 0.039600910 0.859393390 0.261998300 O3 O 0.075621150 1.497012860 0.091337270 O4 O 0.038673650 0.748075830 0.567003810 H13 H 0.074435030 1.358546460 0.471524700 H14 H 0.057669210 1.189102930 0.144078320 H15 H 0.091827600 1.646607400 0.451146010 H16 H 0.109064000 2.022762650 0.147280610 H17 H 0.107884020 1.944589240 0.334035610 H18 H 0.093705700 1.794587240 0.079477330 H19 H 0.039859780 0.886542790 0.186816280 H20 H 0.056625590 1.055986330 0.514262680 H21 H 0.022467200 0.598481310 0.207195070 H22 H 0.005230810 0.222325770 0.511060500 H23 H 0.006410790 0.300499190 0.324305510 H24 H 0.020589100 0.450501460 0.578863750 #END data_-166.749_quin_opt_18_4879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 6.5303 _cell_length_b 32.3694 _cell_length_c 7.087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -1.318054960 0.730996190 0.345536570 C2 C -1.320411210 0.653816150 0.327504460 C3 C -1.316467320 0.732211770 0.145392490 C4 C -1.317761590 0.767768190 0.447888980 C5 C -1.318670030 0.657156390 0.128476460 C6 C -1.320128110 0.690989490 0.447622650 C7 C -1.318962330 0.621096660 0.017043420 C8 C -1.322773130 0.579000450 0.300656420 C9 C -1.321007040 0.582669700 0.102888370 C10 C -1.322433500 0.614347960 0.410495080 C11 C -1.314363610 0.807094770 0.155610580 C12 C -1.312007230 0.884274830 0.173642680 C13 C -1.315951110 0.805879210 0.355754640 C14 C -1.314657050 0.770322800 0.053258140 C15 C -1.313748400 0.880934590 0.372670680 C16 C -1.312290520 0.847101500 0.053524470 C17 C -1.313456030 0.916994290 0.484103740 C18 C -1.309645090 0.959090510 0.200490720 C19 C -1.311411180 0.955421270 0.398258770 C20 C -1.309984720 0.923743010 0.090652060 N1 N -1.316695210 0.695575890 0.044735260 N2 N -1.315723290 0.842515120 0.456411840 O1 O -1.321545090 0.689336470 0.621384690 O2 O -1.310873210 0.848754520 -0.120237580 H1 H -1.315901380 0.697202040 -0.097473800 H2 H -1.318977180 0.765448370 0.600780450 H3 H -1.317620740 0.623724590 -0.135859460 H4 H -1.324342990 0.548683090 0.365948540 H5 H -1.321272060 0.555089500 0.015609010 H6 H -1.323703700 0.612956360 0.563447650 H7 H -1.316517180 0.840888930 0.598620950 H8 H -1.313441460 0.772642620 -0.099633330 H9 H -1.314797560 0.914366400 0.637006580 H10 H -1.308075100 0.989407890 0.135198590 H11 H -1.311146100 0.983001500 0.485538090 H12 H -1.308714600 0.925134630 -0.062300540 #END data_-166.741_quin_opt_61_3987__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.5027 _cell_length_b 12.9452 _cell_length_c 7.0847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194278060 0.874021700 0.943968010 C2 C 0.271221790 0.873750560 0.952353540 C3 C 0.196334220 0.878037120 0.744033380 C4 C 0.156089980 0.872222060 1.033438470 C5 C 0.271149580 0.877808160 0.752808330 C6 C 0.232345310 0.871656230 1.059400320 C7 C 0.308778450 0.879748870 0.654039820 C8 C 0.345961320 0.873599400 0.951139080 C9 C 0.345541800 0.877646600 0.752738150 C10 C 0.309065710 0.871714030 1.048563000 C11 C 0.121799430 0.878325470 0.728636370 C12 C 0.044855690 0.878596690 0.720250810 C13 C 0.119743250 0.874310130 0.928570980 C14 C 0.159987480 0.880125080 0.639165870 C15 C 0.044927890 0.874539080 0.919796030 C16 C 0.083732140 0.880690910 0.613204010 C17 C 0.007299050 0.872598410 1.018564580 C18 C -0.029883830 0.878747950 0.721465300 C19 C -0.029464320 0.874700750 0.919866230 C20 C 0.007011770 0.880633320 0.624041370 N1 N 0.234359400 0.879841360 0.656208310 N2 N 0.081718050 0.872505850 1.016396010 O1 O 0.231153780 0.868155500 1.233184150 O2 O 0.084923680 0.884191810 0.439420190 H1 H 0.235063560 0.882519710 0.513878020 H2 H 0.155900890 0.869164550 1.186646260 H3 H 0.308661600 0.882867600 0.500718530 H4 H 0.375005850 0.872001900 1.026580270 H5 H 0.374355640 0.879143070 0.675150090 H6 H 0.307953870 0.868620460 1.201512400 H7 H 0.081013930 0.869827460 1.158726360 H8 H 0.160176570 0.883182590 0.485958080 H9 H 0.007415860 0.869479710 1.171885810 H10 H -0.058928380 0.880345520 0.646024090 H11 H -0.058278190 0.873204310 0.997454230 H12 H 0.008123580 0.883726850 0.471091940 #END data_-166.679_quin_opt_19_1952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.8413 _cell_length_b 7.0594 _cell_length_c 16.2525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.128960220 -0.262625020 0.357786220 C2 C -0.130301090 -0.288668510 0.204286220 C3 C -0.121975780 -0.062968050 0.349315000 C4 C -0.131631590 -0.343419880 0.436014100 C5 C -0.123253820 -0.088915450 0.200074460 C6 C -0.133521490 -0.386901690 0.284272580 C7 C -0.120295620 0.001317050 0.122760670 C8 C -0.131351750 -0.304593300 0.054979420 C9 C -0.124327660 -0.105906580 0.051486310 C10 C -0.134243240 -0.393649580 0.130799210 C11 C -0.120543180 -0.030452880 0.497850810 C12 C -0.119202240 -0.004409380 0.651350830 C13 C -0.127527550 -0.230109830 0.506322050 C14 C -0.117871840 0.050342020 0.419622980 C15 C -0.126249510 -0.204162430 0.655562600 C16 C -0.115981950 0.093823830 0.571364500 C17 C -0.129207670 -0.294394990 0.732876330 C18 C -0.118151480 0.011515390 0.800657610 C19 C -0.125175570 -0.187171330 0.804150730 C20 C -0.115259990 0.100571660 0.724837820 N1 N -0.119322160 0.016215320 0.271448290 N2 N -0.130181210 -0.309293160 0.584188820 O1 O -0.139610290 -0.560580330 0.290446030 O2 O -0.109892970 0.267502470 0.565191050 H1 H -0.114522280 0.158531180 0.266935430 H2 H -0.136981080 -0.496734010 0.439736080 H3 H -0.114879010 0.154812060 0.119647120 H4 H -0.134435790 -0.386767980 -0.001385560 H5 H -0.122022970 -0.034851520 -0.007758410 H6 H -0.139613920 -0.546491290 0.136358700 H7 H -0.134981120 -0.451609080 0.588701590 H8 H -0.112522350 0.203656150 0.415901010 H9 H -0.134624250 -0.447889930 0.735989970 H10 H -0.115067370 0.093690090 0.857022620 H11 H -0.127480220 -0.258226330 0.863395520 H12 H -0.109889340 0.253413420 0.719278390 #END data_-166.669_quin_opt_1_3670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 14.1409 _cell_length_b 21.8812 _cell_length_c 26.6769 _cell_angle_alpha 167.7101 _cell_angle_beta 165.3139 _cell_angle_gamma 12.7374 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.038116460 -0.054566300 0.720298800 C2 C 1.653069420 -0.620674720 0.618614170 C3 C 1.046986620 0.112409010 0.902702940 C4 C 0.736290150 0.141190780 0.684079630 C5 C 1.645092870 -0.438584730 0.803335900 C6 C 1.346579600 -0.435886670 0.567076670 C7 C 1.941962430 -0.621843980 0.848758760 C8 C 2.249826640 -1.162083630 0.528371160 C9 C 2.239154990 -0.978508500 0.712479000 C10 C 1.958850700 -0.982910450 0.483346130 C11 C 0.450653410 0.667358940 1.007728440 C12 C -0.164299450 1.233467500 1.109413220 C13 C 0.441783340 0.500383770 0.825324450 C14 C 0.752479410 0.471602060 1.043947620 C15 C -0.156322900 1.051377510 0.924691490 C16 C 0.142189960 1.048679520 1.160950580 C17 C -0.453192150 1.234636560 0.879268620 C18 C -0.761056260 1.774876360 1.199656370 C19 C -0.750384620 1.591301230 1.015548540 C20 C -0.470080320 1.595703180 1.244681400 N1 N 1.347685190 -0.083646300 0.937662320 N2 N 0.141084450 0.696439300 0.790365080 O1 O 1.343599110 -0.585350070 0.407786820 O2 O 0.145170950 1.198143000 1.320240730 H1 H 1.347393460 0.040654780 1.068134760 H2 H 0.740632140 0.003184890 0.542648600 H3 H 1.935346310 -0.481488630 0.990766920 H4 H 2.484561950 -1.441551690 0.423069690 H5 H 2.466319200 -1.117068920 0.749022460 H6 H 1.955685630 -1.114002320 0.343208900 H7 H 0.141376410 0.572137870 0.659892480 H8 H 0.748137420 0.609607960 1.185378650 H9 H -0.446576250 1.094281570 0.737260620 H10 H -0.995791480 2.054344560 1.304957990 H11 H -0.977549050 1.729862000 0.979005230 H12 H -0.466915570 1.726795250 1.384818650 #END data_-166.661_quin_opt_2_5183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0715 _cell_length_b 15.6176 _cell_length_c 12.2842 _cell_angle_alpha 69.8446 _cell_angle_beta 38.1898 _cell_angle_gamma 62.8858 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771088900 0.634588440 0.612851670 C2 C 0.738787200 0.478529900 0.768510850 C3 C 0.980115430 0.636987590 0.604776970 C4 C 0.689061760 0.708944590 0.541240930 C5 C 0.947942770 0.485247380 0.756238880 C6 C 0.638401650 0.553729710 0.696672510 C7 C 1.040002220 0.412306970 0.826084170 C8 C 0.717407270 0.327213880 0.919025380 C9 C 0.925440000 0.334602630 0.906141170 C10 C 0.626463630 0.398727460 0.850620200 C11 C 1.019321830 0.788343030 0.453366460 C12 C 1.051623390 0.944401630 0.297707350 C13 C 0.810295160 0.785943930 0.461441230 C14 C 1.101349100 0.713986910 0.524977090 C15 C 0.842467830 0.937684140 0.309979320 C16 C 1.152009220 0.869201790 0.369545510 C17 C 0.750408230 1.010624520 0.240134140 C18 C 1.073003050 1.095717670 0.147193000 C19 C 0.864970320 1.088328910 0.160077210 C20 C 1.163946690 1.024204090 0.215598180 N1 N 1.060377340 0.562924650 0.676215780 N2 N 0.730033390 0.860006910 0.390002310 O1 O 0.456556400 0.550433780 0.704877640 O2 O 1.333854050 0.872497800 0.361340630 H1 H 1.209845610 0.566086260 0.668665200 H2 H 0.528412340 0.704308820 0.550256070 H3 H 1.200724070 0.417593070 0.816532670 H4 H 0.629526410 0.265913290 0.982137320 H5 H 0.998055100 0.278800200 0.959461460 H6 H 0.466468740 0.395948660 0.857695480 H7 H 0.580565120 0.856845200 0.397552930 H8 H 1.261998530 0.718622680 0.515961940 H9 H 0.589686380 1.005338510 0.249685600 H10 H 1.160883760 1.157018320 0.084081140 H11 H 0.792355220 1.144131440 0.106756890 H12 H 1.323941720 1.026982930 0.208522790 #END data_-166.648_quin_opt_61_7725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 +x,1/2-y,1/2+z 4 1/2+x,+y,1/2-z _cell_length_a 50.7211 _cell_length_b 7.0713 _cell_length_c 8.184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841790190 0.479226750 0.586240310 C2 C 0.801720220 0.463783190 0.763957180 C3 C 0.842256800 0.278598840 0.584221710 C4 C 0.860950380 0.580553780 0.501135930 C5 C 0.803297490 0.264200880 0.757104220 C6 C 0.821111930 0.582900880 0.677933570 C7 C 0.784492520 0.153749470 0.840544960 C8 C 0.762858720 0.439424660 0.936169210 C9 C 0.764609580 0.241093730 0.928569580 C10 C 0.781297130 0.548302050 0.854411480 C11 C 0.881110180 0.286290860 0.411668250 C12 C 0.921180160 0.301734400 0.233951440 C13 C 0.880643580 0.486918740 0.413686910 C14 C 0.861949990 0.184963790 0.496772520 C15 C 0.919602900 0.501316710 0.240804400 C16 C 0.901788450 0.182616700 0.319974880 C17 C 0.938407850 0.611768140 0.157363770 C18 C 0.960041680 0.326092930 0.061739580 C19 C 0.958290820 0.524423860 0.069339200 C20 C 0.941603260 0.217215540 0.143497310 N1 N 0.823174250 0.178965630 0.669054120 N2 N 0.899726150 0.586551930 0.328854390 O1 O 0.820395180 0.757103450 0.681049320 O2 O 0.902505230 0.008414110 0.316859350 H1 H 0.823874360 0.036389130 0.665633100 H2 H 0.859875100 0.733861960 0.505907450 H3 H 0.785736470 0.000418630 0.835139200 H4 H 0.747171710 0.505894130 1.005642470 H5 H 0.750220630 0.154561000 0.992360000 H6 H 0.780697260 0.701640390 0.856991900 H7 H 0.899026010 0.729128470 0.332275460 H8 H 0.863025280 0.031655620 0.492001010 H9 H 0.937163930 0.765098930 0.162769480 H10 H 0.975728700 0.259623440 -0.007733630 H11 H 0.972679790 0.610956530 0.005548730 H12 H 0.942203140 0.063877180 0.140916770 C21 C 0.129899480 0.704257580 1.186951300 C22 C 0.169881220 0.692571500 1.008259750 C23 C 0.129482380 0.503612130 1.186244570 C24 C 0.110758840 0.803773790 1.273802010 C25 C 0.168355720 0.492869090 1.012422830 C26 C 0.150505250 0.809856380 1.096276570 C27 C 0.187144190 0.384194760 0.927118170 C28 C 0.208659500 0.671855660 0.834974570 C29 C 0.206960490 0.473388630 0.839904690 C30 C 0.190237090 0.778991570 0.918567780 C31 C 0.090716430 0.507657430 1.359643840 C32 C 0.050734680 0.519343490 1.538335330 C33 C 0.091133510 0.708302860 1.360350510 C34 C 0.109857070 0.408141190 1.272793240 C35 C 0.052260180 0.719045910 1.534172250 C36 C 0.070110660 0.402058600 1.450318670 C37 C 0.033471710 0.827720270 1.619476810 C38 C 0.011956390 0.540059340 1.711620350 C39 C 0.013655400 0.738526380 1.706690230 C40 C 0.030378800 0.432923430 1.628027140 N3 N 0.148545120 0.405783580 1.099690410 N4 N 0.072070770 0.806131380 1.446904780 O3 O 0.151178300 0.984103050 1.095521250 O4 O 0.069437580 0.227811920 1.451073780 H13 H 0.147881220 0.263153650 1.101181650 H14 H 0.111794620 0.957163480 1.271099330 H15 H 0.185940090 0.230768660 0.930458020 H16 H 0.224294500 0.739785170 0.766107990 H17 H 0.221337330 0.388214900 0.774660540 H18 H 0.190798570 0.932365360 0.918065660 H19 H 0.072734690 0.948761360 1.445413490 H20 H 0.108821290 0.254751490 1.275495920 H21 H 0.034675790 0.981146310 1.616137010 H22 H -0.003678630 0.472129820 1.780486870 H23 H -0.000721470 0.823700050 1.771934430 H24 H 0.029817310 0.279549610 1.628529370 #END data_-166.622_quin_opt_15_6662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2522 _cell_length_b 7.0996 _cell_length_c 17.8235 _cell_angle_alpha 90.0 _cell_angle_beta 59.4499 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148545470 0.551023760 0.828207160 C2 C 0.071868070 0.550442010 0.985292400 C3 C 0.149420860 0.351387740 0.831205020 C4 C 0.185213220 0.644692370 0.750793480 C5 C 0.074873480 0.351442340 0.983959350 C6 C 0.108986050 0.661720400 0.906592030 C7 C 0.038880110 0.248565140 1.060165580 C8 C -0.002505120 0.540541390 1.137804570 C9 C 0.000833780 0.342723460 1.135772250 C10 C 0.032789580 0.641992750 1.063093340 C11 C 0.223757700 0.344695370 0.678967220 C12 C 0.300435140 0.345277100 0.521881960 C13 C 0.222882360 0.544331380 0.675969340 C14 C 0.187089970 0.251026720 0.756380830 C15 C 0.297429730 0.544276770 0.523215010 C16 C 0.263317130 0.233998690 0.600582280 C17 C 0.333423090 0.647154010 0.447008840 C18 C 0.374808360 0.355177740 0.369369840 C19 C 0.371469460 0.552995670 0.371402160 C20 C 0.339513660 0.253726380 0.444081070 N1 N 0.112905510 0.259379480 0.908304470 N2 N 0.259397720 0.636339600 0.598869830 O1 O 0.107628760 0.835175310 0.905199840 O2 O 0.264674500 0.060543790 0.601974510 H1 H 0.114214920 0.117347880 0.908847850 H2 H 0.183171070 0.797510420 0.751330790 H3 H 0.041250760 0.095670170 1.059016300 H4 H -0.032521450 0.612402760 1.197524480 H5 H -0.026710200 0.261994130 1.194108030 H6 H 0.031653000 0.794659850 1.061736360 H7 H 0.258088250 0.778371250 0.598326520 H8 H 0.189132110 0.098208680 0.755843530 H9 H 0.331052490 0.800048920 0.448158050 H10 H 0.404824730 0.283316350 0.309649920 H11 H 0.399013500 0.633724950 0.313066310 H12 H 0.340650260 0.101059240 0.445437990 #END data_-166.598_quin_opt_15_18579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 16.6163 _cell_length_b 28.2887 _cell_length_c 7.9377 _cell_angle_alpha 119.3918 _cell_angle_beta 108.6371 _cell_angle_gamma 63.1605 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.461783430 0.901562440 0.499053620 C2 C 0.303330480 0.901118750 0.377308560 C3 C 0.487047630 0.849121830 0.517806010 C4 C 0.526636310 0.926293750 0.549089910 C5 C 0.332877180 0.848866260 0.399444030 C6 C 0.366988690 0.930493540 0.426595780 C7 C 0.270546050 0.821705730 0.351225460 C8 C 0.150810490 0.898215040 0.259945420 C9 C 0.180895910 0.846277570 0.282522000 C10 C 0.211835980 0.925006350 0.307212400 C11 C 0.641634620 0.847612870 0.636325300 C12 C 0.800087600 0.848056580 0.758070510 C13 C 0.616370450 0.900053500 0.617573060 C14 C 0.576781810 0.822881540 0.586288990 C15 C 0.770540890 0.900309070 0.735935040 C16 C 0.736429430 0.818681750 0.708783120 C17 C 0.832871960 0.927469620 0.784153630 C18 C 0.952607540 0.850960320 0.875433800 C19 C 0.922522110 0.902897790 0.852857230 C20 C 0.891582050 0.824169010 0.828166820 N1 N 0.422278010 0.824837480 0.467911090 N2 N 0.681140140 0.924337820 0.667467950 O1 O 0.343813670 0.976051950 0.409343470 O2 O 0.759604430 0.773123390 0.726035730 H1 H 0.441849570 0.787481640 0.482131760 H2 H 0.504439530 0.966436770 0.532580740 H3 H 0.293373570 0.781559720 0.368331420 H4 H 0.080354420 0.916967370 0.205967650 H5 H 0.133460560 0.824959010 0.245763040 H6 H 0.191570750 0.965101560 0.292105200 H7 H 0.661568490 0.961693670 0.653247150 H8 H 0.598978590 0.782738520 0.602798160 H9 H 0.810044520 0.967615620 0.767047790 H10 H 1.023063620 0.832208000 0.929411720 H11 H 0.969957550 0.924216340 0.889616310 H12 H 0.911847340 0.784073780 0.843274010 C21 C 0.110280480 0.401852490 0.113345740 C22 C 0.269794780 0.400299510 0.233864930 C23 C 0.138377260 0.348996600 0.131584660 C24 C 0.019951820 0.427345390 0.046598000 C25 C 0.293414620 0.347636080 0.248640060 C26 C 0.175948660 0.430446160 0.164612590 C27 C 0.383674580 0.319731410 0.315287290 C28 C 0.425838860 0.396344600 0.351768090 C29 C 0.448600330 0.343996370 0.365889080 C30 C 0.337274520 0.423849610 0.286324480 C31 C -0.015300940 0.348618560 0.015597520 C32 C -0.174815260 0.350171510 -0.104921820 C33 C -0.043397730 0.401474430 -0.002641540 C34 C 0.075027660 0.323125670 0.082345280 C35 C -0.198435090 0.402834950 -0.119696950 C36 C -0.080969180 0.320024890 -0.035669310 C37 C -0.288694990 0.430739620 -0.186344200 C38 C -0.330859290 0.354126400 -0.222825150 C39 C -0.353620760 0.406474630 -0.236946140 C40 C -0.242294950 0.326621390 -0.157381530 N3 N 0.228177650 0.323934350 0.197886230 N4 N -0.133198190 0.426536680 -0.068943100 O3 O 0.152767570 0.476362500 0.149714390 O4 O -0.057788060 0.274108500 -0.020771410 H13 H 0.246558510 0.286399810 0.209994620 H14 H 0.001318260 0.467773900 0.034767120 H15 H 0.401695140 0.279269970 0.326541470 H16 H 0.477437100 0.414842330 0.391913720 H17 H 0.517943050 0.322121130 0.417121400 H18 H 0.316738290 0.464268130 0.273135240 H19 H -0.151578970 0.464071250 -0.081051370 H20 H 0.093661220 0.282697150 0.094176150 H21 H -0.306715620 0.471201030 -0.197598500 H22 H -0.382457550 0.335628650 -0.262970920 H23 H -0.422963550 0.428349840 -0.288178560 H24 H -0.221758780 0.286202870 -0.144192270 #END data_-166.593_quin_opt_14_7484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0692 _cell_length_b 15.9554 _cell_length_c 17.0858 _cell_angle_alpha 90.0 _cell_angle_beta 50.0258 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590881250 0.401008940 0.111058340 C2 C 0.599471760 0.244980790 0.094650070 C3 C 0.381293070 0.402762410 0.116981400 C4 C 0.684697080 0.475672940 0.116277520 C5 C 0.390361440 0.251035320 0.100960990 C6 C 0.711792220 0.320522670 0.099398530 C7 C 0.286737060 0.177775190 0.096200280 C8 C 0.597901580 0.093693710 0.079083740 C9 C 0.390008160 0.100418450 0.085419260 C10 C 0.700154410 0.165511240 0.083704630 C11 C 0.365182690 0.554111990 0.133225300 C12 C 0.356592250 0.710140180 0.149633500 C13 C 0.574770940 0.552358560 0.127302180 C14 C 0.271366770 0.479448050 0.128006160 C15 C 0.565702570 0.704085650 0.143322580 C16 C 0.244271630 0.634598320 0.144885150 C17 C 0.669327040 0.777345720 0.148083250 C18 C 0.358162590 0.861427240 0.165199730 C19 C 0.566056020 0.854702510 0.158864210 C20 C 0.255909770 0.789609710 0.160578830 N1 N 0.289253360 0.328382300 0.111707370 N2 N 0.666810560 0.626738720 0.132576250 O1 O 0.893952160 0.317791800 0.094134770 O2 O 0.062111920 0.637329200 0.150148740 H1 H 0.139806590 0.331155010 0.116260900 H2 H 0.845327640 0.471523690 0.111426980 H3 H 0.126067880 0.182551530 0.101061210 H4 H 0.676850040 0.032654680 0.070634650 H5 H 0.308567980 0.044376190 0.081864380 H6 H 0.860458770 0.163234680 0.079097540 H7 H 0.816257350 0.623965920 0.128022740 H8 H 0.110736210 0.483597300 0.132856700 H9 H 0.829996210 0.772569470 0.143222300 H10 H 0.279214210 0.922466300 0.173648750 H11 H 0.647496170 0.910744840 0.162419060 H12 H 0.095605320 0.791886320 0.165185970 #END data_-166.583_quin_opt_20_23964 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 14.199 _cell_length_b 32.1985 _cell_length_c 7.0826 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 63.8238 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127704380 0.720972780 0.672454020 C2 C 0.139879210 0.641100350 0.661264660 C3 C 0.131401730 0.720712660 0.472224270 C4 C 0.120031300 0.759746630 0.771533360 C5 C 0.143277150 0.643035690 0.461964830 C6 C 0.131858270 0.680413610 0.778075040 C7 C 0.150970170 0.604936830 0.353740480 C8 C 0.151786010 0.563616680 0.641047110 C9 C 0.155121370 0.565899410 0.442978520 C10 C 0.144262710 0.600962690 0.747741800 C11 C 0.119608450 0.798173270 0.475798220 C12 C 0.107433690 0.878045710 0.486987570 C13 C 0.115911170 0.798433390 0.676027960 C14 C 0.127281490 0.759399460 0.376718850 C15 C 0.104035750 0.876110360 0.686287390 C16 C 0.115454520 0.838732480 0.370177170 C17 C 0.096342770 0.914209190 0.794511780 C18 C 0.095527000 0.955529340 0.507205140 C19 C 0.092191630 0.953246610 0.705273720 C20 C 0.103050300 0.918183330 0.400510430 N1 N 0.139058980 0.682085910 0.374829670 N2 N 0.108253880 0.837060180 0.773422520 O1 O 0.128730010 0.680023620 0.951963970 O2 O 0.118582960 0.839122440 0.196288240 H1 H 0.141385810 0.682719570 0.232483390 H2 H 0.117441600 0.758504410 0.924614620 H3 H 0.153572150 0.606487330 0.200623340 H4 H 0.155120940 0.532797150 0.709017100 H5 H 0.161015850 0.536748980 0.358152140 H6 H 0.141486600 0.600687110 0.900799820 H7 H 0.105927020 0.836426490 0.915768860 H8 H 0.129871190 0.760641680 0.223637590 H9 H 0.093740810 0.912658720 0.947628870 H10 H 0.092192130 0.986348880 0.439235120 H11 H 0.086297190 0.982397080 0.790100060 H12 H 0.105826370 0.918458950 0.247452380 C21 C 0.115514100 0.296695010 -0.330468530 C22 C 0.103168870 0.376624880 -0.336287440 C23 C 0.120150950 0.297665110 -0.130472200 C24 C 0.119264600 0.257579300 -0.421208880 C25 C 0.108179620 0.375379490 -0.136752160 C26 C 0.106650260 0.336886930 -0.444627260 C27 C 0.104700850 0.413868510 -0.036732090 C28 C 0.091332600 0.454223580 -0.332579150 C29 C 0.096382040 0.452622190 -0.134199870 C30 C 0.094758760 0.416482920 -0.431230630 C31 C 0.132168000 0.220216090 -0.117560050 C32 C 0.144513300 0.140286200 -0.111741120 C33 C 0.127531220 0.219245960 -0.317556350 C34 C 0.128417470 0.259331770 -0.026819660 C35 C 0.139502550 0.141531590 -0.311276400 C36 C 0.141031810 0.180024150 -0.003401280 C37 C 0.142981350 0.103042590 -0.411296510 C38 C 0.156349680 0.062687490 -0.115449430 C39 C 0.151300230 0.064288880 -0.313828700 C40 C 0.152923510 0.100428140 -0.016797940 N3 N 0.116423280 0.336614820 -0.041383130 N4 N 0.131258860 0.180296230 -0.406645380 O3 O 0.102516060 0.336663820 -0.618444700 O4 O 0.145166180 0.180247230 0.170416160 H13 H 0.119660310 0.336548100 0.100968230 H14 H 0.115514320 0.258271710 -0.574417990 H15 H 0.108561550 0.412847730 0.116579500 H16 H 0.084835900 0.484823650 -0.407048410 H17 H 0.093737450 0.482088270 -0.055653110 H18 H 0.091117380 0.416223180 -0.584211550 H19 H 0.128021790 0.180363000 -0.548996800 H20 H 0.132167740 0.258639370 0.126389450 H21 H 0.139120690 0.104063320 -0.564608040 H22 H 0.162846440 0.032087400 -0.040980140 H23 H 0.153944860 0.034822750 -0.392375410 H24 H 0.156564860 0.100687870 0.136183010 #END data_-166.583_quin_opt_20_13529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 2444.561 _cell_length_b 25.7203 _cell_length_c 4.2779 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 104.4687 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248524840 0.140986630 0.676307720 C2 C 0.248932520 0.078478700 0.355851560 C3 C 0.249083160 0.170171270 0.749956740 C4 C 0.248066420 0.157591600 0.796766820 C5 C 0.249477870 0.109282910 0.438225490 C6 C 0.248422190 0.092905170 0.472069200 C7 C 0.249958580 0.094569680 0.323775090 C8 C 0.249354110 0.019226280 0.048233480 C9 C 0.249894390 0.050126900 0.131598140 C10 C 0.248881180 0.033554910 0.160287040 C11 C 0.248708120 0.231878510 1.063071890 C12 C 0.248300430 0.294386440 1.383528290 C13 C 0.248149800 0.202693860 0.989423110 C14 C 0.249166540 0.215273580 0.942612830 C15 C 0.247755090 0.263582220 1.301154360 C16 C 0.248810770 0.279960010 1.267310450 C17 C 0.247274370 0.278295420 1.415604720 C18 C 0.247878850 0.353638820 1.691146560 C19 C 0.247338570 0.322738200 1.607781890 C20 C 0.248351780 0.339310180 1.579093010 N1 N 0.249536170 0.153431400 0.629584940 N2 N 0.247696780 0.219433770 1.109794940 O1 O 0.247940230 0.067066690 0.405575080 O2 O 0.249292730 0.305798440 1.333805000 H1 H 0.249929350 0.174864380 0.684699090 H2 H 0.247646350 0.134118430 0.734670130 H3 H 0.250377260 0.118286750 0.387322630 H4 H 0.249310330 -0.015498230 -0.102522500 H5 H 0.250267840 0.039170540 0.044692040 H6 H 0.248456650 0.010868030 0.101993900 H7 H 0.247303610 0.198000760 1.054680520 H8 H 0.249586610 0.238746750 1.004709520 H9 H 0.246855700 0.254578380 1.352057450 H10 H 0.247922630 0.388363320 1.841902780 H11 H 0.246965120 0.333694580 1.694688260 H12 H 0.248776310 0.361997100 1.637386170 C21 C 0.248173810 0.741383910 -0.175059660 C22 C 0.247941550 0.818614380 0.104107820 C23 C 0.248733910 0.758709990 -0.059313870 C24 C 0.248024090 0.695898140 -0.364141910 C25 C 0.248506390 0.833771030 0.211681240 C26 C 0.247744060 0.771109130 -0.097160750 C27 C 0.248683860 0.879385780 0.403844350 C28 C 0.247742300 0.894323230 0.380525100 C29 C 0.248304860 0.909044790 0.486169540 C30 C 0.247566690 0.849561930 0.191722240 C31 C 0.248979290 0.684415700 -0.325514740 C32 C 0.249211560 0.607185230 -0.604682420 C33 C 0.248419190 0.667089620 -0.441260730 C34 C 0.249129010 0.729901430 -0.136432470 C35 C 0.248646710 0.592028580 -0.712255840 C36 C 0.249409050 0.654690440 -0.403413630 C37 C 0.248469250 0.546413860 -0.904418960 C38 C 0.249410810 0.531476430 -0.881099910 C39 C 0.248848240 0.516754870 -0.986744360 C40 C 0.249586410 0.576237730 -0.692297050 N3 N 0.248879480 0.803916740 0.128187080 N4 N 0.248273620 0.621882840 -0.628761660 O3 O 0.247255590 0.756649160 -0.195547450 O4 O 0.249897520 0.669150460 -0.305027350 H13 H 0.249279970 0.815427480 0.208221860 H14 H 0.247591170 0.684031000 -0.447775830 H15 H 0.249118020 0.890969640 0.486270150 H16 H 0.247450060 0.917952050 0.446906400 H17 H 0.248446250 0.944114230 0.634444900 H18 H 0.247136940 0.836767810 0.104928490 H19 H 0.247873130 0.610372130 -0.708796260 H20 H 0.249561930 0.741768580 -0.052798550 H21 H 0.248035080 0.534829990 -0.986844950 H22 H 0.249703040 0.507847620 -0.947481420 H23 H 0.248706860 0.481685400 -1.135019900 H24 H 0.250016170 0.589031820 -0.605503280 #END data_-166.583_quin_opt_20_36006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 13.1224 _cell_length_b 57.1212 _cell_length_c 7.0667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 146.355 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729607830 0.953320900 0.087508450 C2 C 0.954040980 1.029338840 0.108259780 C3 C 0.732892350 0.952431920 0.287906440 C4 C 0.619417470 0.916952690 -0.016273960 C5 C 0.951189350 1.026361330 0.307461980 C6 C 0.842159580 0.992554380 -0.013333520 C7 C 1.059560660 1.062037180 0.420317500 C8 C 1.171815720 1.103034230 0.137763920 C9 C 1.167983390 1.099732160 0.335691820 C10 C 1.065603360 1.068065240 0.026527560 C11 C 0.515224780 0.878674600 0.275070870 C12 C 0.290791680 0.802656650 0.254319550 C13 C 0.511940310 0.879563580 0.074672900 C14 C 0.625415010 0.915042770 0.378853310 C15 C 0.293643310 0.805634160 0.055117350 C16 C 0.402672910 0.839441090 0.375912870 C17 C 0.185272120 0.769958340 -0.057738190 C18 C 0.073017110 0.728961280 0.224815390 C19 C 0.076849440 0.732263350 0.026887490 C20 C 0.179229480 0.763930280 0.336051760 N1 N 0.842680550 0.988667550 0.389983290 N2 N 0.402151980 0.843327910 -0.027403920 O1 O 0.841028190 0.993913590 -0.187294340 O2 O 0.403804520 0.838081900 0.549873680 H1 H 0.842560200 0.987265620 0.532361250 H2 H 0.620971530 0.919003890 -0.169312630 H3 H 1.057192010 1.059688980 0.573351970 H4 H 1.257456450 1.132779170 0.073436350 H5 H 1.250901870 1.127018780 0.424064610 H6 H 1.064406540 1.069197830 -0.126601150 H7 H 0.402272400 0.844729880 -0.169781930 H8 H 0.623860950 0.912991580 0.531891980 H9 H 0.187640700 0.772306510 -0.210772620 H10 H -0.012623560 0.699216340 0.289142980 H11 H -0.006069110 0.704976700 -0.061485250 H12 H 0.180426170 0.762797650 0.489180490 C21 C -0.183537740 1.146917800 1.079350330 C22 C -0.403666360 1.071256380 1.058771000 C23 C -0.172066120 1.149017820 0.878897610 C24 C -0.082475140 1.182535160 1.183075600 C25 C -0.386095030 1.075441990 0.859509060 C26 C -0.302085890 1.107193870 1.180310320 C27 C -0.484820570 1.040559330 0.746707130 C28 C -0.616781250 0.997946330 1.029431870 C29 C -0.598302200 1.002450530 0.831443700 C30 C -0.519989920 1.032140700 1.140615600 C31 C 0.041636640 1.222446220 0.891565520 C32 C 0.261765390 1.298107670 0.912144840 C33 C 0.030165160 1.220346220 1.092018220 C34 C -0.059425930 1.186828890 0.787840210 C35 C 0.244194060 1.293922050 1.111406770 C36 C 0.160184820 1.262170180 0.790605500 C37 C 0.342919580 1.328804690 1.224208740 C38 C 0.474880390 1.371417720 0.941483980 C39 C 0.456401350 1.366913510 1.139472150 C40 C 0.378089070 1.337223350 0.830300250 N3 N -0.272755670 1.113530760 0.776877670 N4 N 0.130854740 1.255833300 1.194038130 O3 O -0.313768940 1.104782970 1.354320110 O4 O 0.171868110 1.264581100 0.616595710 H13 H -0.262671040 1.115749860 0.634460780 H14 H -0.095190200 1.179568110 1.336159060 H15 H -0.471143260 1.043835680 0.593626610 H16 H -0.706199560 0.967892480 1.093846200 H17 H -0.673769930 0.975776510 0.743111640 H18 H -0.530109500 1.030079320 1.293787390 H19 H 0.120769950 1.253614160 1.336455070 H20 H -0.046710870 1.189795940 0.634756760 H21 H 0.329242430 1.325528380 1.377289210 H22 H 0.564298830 1.401471580 0.877069640 H23 H 0.531869240 1.393587580 1.227804170 H24 H 0.388208680 1.339284750 0.677128440 #END data_-166.583_quin_opt_20_20662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 13.386 _cell_length_b 35.32 _cell_length_c 7.0936 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 67.7147 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558384670 0.591473520 0.305220490 C2 C 0.757649060 0.559391370 0.360102610 C3 C 0.551449120 0.553449890 0.351276420 C4 C 0.465215330 0.624788600 0.257214590 C5 C 0.745246310 0.522364890 0.404419980 C6 C 0.663786320 0.596264130 0.307573300 C7 C 0.836395050 0.487573380 0.454165680 C8 C 0.950621080 0.526499410 0.415629550 C9 C 0.937393010 0.489835800 0.459414750 C10 C 0.861288180 0.560717170 0.366673270 C11 C 0.357960640 0.583191420 0.299942450 C12 C 0.158696230 0.615273570 0.245060200 C13 C 0.364896160 0.621215050 0.253886390 C14 C 0.451129900 0.549876350 0.347948400 C15 C 0.171098970 0.652300050 0.200742830 C16 C 0.252558910 0.578400810 0.297589690 C17 C 0.079950310 0.687091550 0.150997080 C18 C -0.034275740 0.648165510 0.189533090 C19 C -0.021047680 0.684829120 0.145747880 C20 C 0.055057160 0.613947750 0.238489370 N1 N 0.644303780 0.520507050 0.398730520 N2 N 0.272041430 0.654157890 0.206432350 O1 O 0.671352050 0.629055140 0.267997610 O2 O 0.244993210 0.545609790 0.337165080 H1 H 0.637378740 0.493792470 0.431271740 H2 H 0.474114480 0.653316970 0.222908010 H3 H 0.826706990 0.459150660 0.488170130 H4 H 1.030260050 0.527814710 0.420319510 H5 H 1.007065030 0.462834660 0.497993240 H6 H 0.867781980 0.589606070 0.331817540 H7 H 0.278966570 0.680872470 0.173891200 H8 H 0.442230750 0.521347980 0.382254970 H9 H 0.089638270 0.715514270 0.116992560 H10 H -0.113914740 0.646850200 0.184843000 H11 H -0.090719800 0.711830260 0.107169320 H12 H 0.048563280 0.585058860 0.273345150 C21 C 0.225621540 0.333211330 0.194039160 C22 C 0.360659320 0.365311290 0.248762890 C23 C 0.142580410 0.371238470 0.240002420 C24 C 0.199132520 0.299897280 0.145969300 C25 C 0.274153730 0.402330630 0.293157700 C26 C 0.340605800 0.328426730 0.196380970 C27 C 0.295660690 0.437131130 0.342801200 C28 C 0.487773760 0.398237010 0.303865690 C29 C 0.401170870 0.434890770 0.347772110 C30 C 0.466938190 0.364004150 0.255112210 C31 C 0.008616600 0.341505730 0.188396100 C32 C -0.126421210 0.309405770 0.133672490 C33 C 0.091657700 0.303478580 0.142432950 C34 C 0.035105560 0.374819780 0.236465890 C35 C -0.039915630 0.272386430 0.089277680 C36 C -0.106367730 0.346290340 0.186054220 C37 C -0.061422510 0.237585920 0.039634250 C38 C -0.253535620 0.276480040 0.078569880 C39 C -0.166932730 0.239826280 0.034663450 C40 C -0.232700040 0.310712900 0.127323360 N3 N 0.169505030 0.404172160 0.287652900 N4 N 0.064733020 0.270544900 0.094782410 O3 O 0.413802370 0.295634910 0.156850440 O4 O -0.179564290 0.379082140 0.225585050 H13 H 0.109084880 0.430928040 0.319494390 H14 H 0.265134870 0.271361970 0.111805540 H15 H 0.229089050 0.465548140 0.376868700 H16 H 0.570034370 0.396936500 0.308378390 H17 H 0.416791070 0.461905050 0.386169990 H18 H 0.531251080 0.335117220 0.220252140 H19 H 0.125153260 0.243789030 0.062940870 H20 H -0.030896800 0.403355100 0.270629650 H21 H 0.005149030 0.209168910 0.005566790 H22 H -0.335796250 0.277780540 0.074057290 H23 H -0.182553020 0.212811990 -0.003734390 H24 H -0.297013010 0.339599830 0.162183350 #END data_-166.583_quin_opt_20_28123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 13.751 _cell_length_b 39.7927 _cell_length_c 7.0666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 130.0754 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444746420 0.816580160 0.094536520 C2 C 0.366421440 0.739896030 0.075445170 C3 C 0.438879680 0.816970660 -0.105848060 C4 C 0.485324530 0.853490090 0.197520030 C5 C 0.362787670 0.742407360 -0.123798880 C6 C 0.408099880 0.777285700 0.196215920 C7 C 0.322550720 0.706160230 -0.235859680 C8 C 0.290075820 0.665511140 0.047567190 C9 C 0.286831930 0.668356060 -0.150412300 C10 C 0.329573440 0.701049340 0.158018580 C11 C 0.514475700 0.891324220 -0.094597530 C12 C 0.592800770 0.968008370 -0.075506200 C13 C 0.520342530 0.890933740 0.105787030 C14 C 0.473897580 0.854414310 -0.197581070 C15 C 0.596434540 0.965497040 0.123737850 C16 C 0.551122220 0.930618700 -0.196276950 C17 C 0.636671510 1.001744160 0.235798670 C18 C 0.669146500 1.042393260 -0.047628220 C19 C 0.672390380 1.039548340 0.150351270 C20 C 0.629648880 1.006855070 -0.158079610 N1 N 0.398542150 0.780208530 -0.207136760 N2 N 0.560680040 0.927695890 0.207075700 O1 O 0.412580400 0.776351900 0.370179870 O2 O 0.546641910 0.931552530 -0.370240930 H1 H 0.394930540 0.781214840 -0.349485310 H2 H 0.488430570 0.851814110 0.350574060 H3 H 0.319822410 0.708151050 -0.388927830 H4 H 0.261823170 0.635677130 0.112541060 H5 H 0.255950550 0.640619700 -0.238171050 H6 H 0.333566590 0.700288410 0.311151200 H7 H 0.564291580 0.926689540 0.349424310 H8 H 0.470791530 0.856090300 -0.350635090 H9 H 0.639399890 0.999753380 0.388866770 H10 H 0.697399240 1.072227310 -0.112602130 H11 H 0.703271840 1.067284750 0.238109970 H12 H 0.625655710 1.007616020 -0.311212260 C21 C 0.357528650 1.228950460 2.114268130 C22 C 0.436158630 1.305646350 2.135925240 C23 C 0.349227010 1.226445990 2.314655150 C24 C 0.323309530 1.193007990 2.010042600 C25 C 0.425768690 1.301041450 2.335100540 C26 C 0.402219900 1.269427790 2.013894830 C27 C 0.458882570 1.336209500 2.448382070 C28 C 0.511962120 1.379921030 2.166293050 C29 C 0.501292670 1.374998610 2.364192490 C30 C 0.479557310 1.345455770 2.054644650 C31 C 0.272541730 1.151968050 2.300917850 C32 C 0.193911820 1.075272150 2.279260770 C33 C 0.280843440 1.154472510 2.100530860 C34 C 0.306760780 1.187910490 2.405143400 C35 C 0.204301760 1.079877050 2.080085460 C36 C 0.227850410 1.111490690 2.401291170 C37 C 0.171187950 1.044709030 1.966803910 C38 C 0.118108460 1.000997500 2.248892950 C39 C 0.128777910 1.005919920 2.050993510 C40 C 0.150513270 1.035462760 2.360541350 N3 N 0.383409300 1.262269440 2.417180650 N4 N 0.246661080 1.118649030 1.998005370 O3 O 0.410029860 1.272195530 1.839948690 O4 O 0.220040650 1.108722960 2.575237340 H13 H 0.376518590 1.259704630 2.559507240 H14 H 0.331104630 1.196308890 1.857032700 H15 H 0.450838180 1.332610440 2.601395340 H16 H 0.545350430 1.410510160 2.102311940 H17 H 0.526514120 1.401879320 2.452885610 H18 H 0.486352240 1.347827060 1.901525710 H19 H 0.253551790 1.121213870 1.855678740 H20 H 0.298965680 1.184609580 2.558153300 H21 H 0.179232330 1.048308060 1.813790690 H22 H 0.084720210 0.970408370 2.312874090 H23 H 0.103556450 0.979039170 1.962300440 H24 H 0.143718270 1.033091430 2.513660320 #END data_-166.583_quin_opt_20_9169__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 17.1229 _cell_length_b 35.0089 _cell_length_c 7.0613 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 44.546 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289198660 1.140736680 0.097857080 C2 C 0.365299450 1.180459780 0.127243210 C3 C 0.284517240 1.147614260 -0.101246970 C4 C 0.254622830 1.118275590 0.176774120 C5 C 0.358486470 1.186243310 -0.072049060 C6 C 0.330577090 1.157158260 0.223529940 C7 C 0.392246050 1.208661600 -0.160408390 C8 C 0.438982340 1.219280210 0.146433740 C9 C 0.431853350 1.224855950 -0.051809580 C10 C 0.405870800 1.197296020 0.233653080 C11 C 0.210675900 1.109287920 -0.136987790 C12 C 0.134575030 1.069564850 -0.166373940 C13 C 0.215357240 1.102410370 0.062116240 C14 C 0.245251740 1.131748970 -0.215904880 C15 C 0.141388010 1.063781310 0.032918340 C16 C 0.169297480 1.092866310 -0.262660700 C17 C 0.107628430 1.041363050 0.121277710 C18 C 0.060892050 1.030744470 -0.185564430 C19 C 0.068021050 1.025168730 0.012678880 C20 C 0.094003580 1.052728660 -0.272783770 N1 N 0.318950170 1.169961030 -0.178562060 N2 N 0.180924320 1.080063570 0.139431280 O1 O 0.335242950 1.151484960 0.396753650 O2 O 0.164631450 1.098539690 -0.435884390 H1 H 0.315050880 1.174374930 -0.320524260 H2 H 0.259555040 1.113735880 0.329725930 H3 H 0.386949820 1.213073990 -0.313552000 H4 H 0.470176190 1.232154060 0.229701200 H5 H 0.457667690 1.242065370 -0.121426830 H6 H 0.409927710 1.192263980 0.386091170 H7 H 0.184823680 1.075649670 0.281393550 H8 H 0.240319540 1.136288680 -0.368856690 H9 H 0.112924580 1.036950660 0.274421250 H10 H 0.029698120 1.017870650 -0.268831910 H11 H 0.042206620 1.007959310 0.082296060 H12 H 0.089946690 1.057760660 -0.425221910 C21 C 0.289259650 0.890721720 1.365010940 C22 C 0.365272620 0.930490330 1.335793850 C23 C 0.284613050 0.897560230 1.564134740 C24 C 0.254604980 0.868307390 1.285986780 C25 C 0.358591250 0.936188230 1.535115630 C26 C 0.330584360 0.907183210 1.239414830 C27 C 0.392338800 0.958602400 1.623567260 C28 C 0.438719970 0.969426190 1.316744930 C29 C 0.431747050 0.974904650 1.515020620 C30 C 0.405678550 0.947418060 1.229443990 C31 C 0.210616830 0.859304390 1.599675380 C32 C 0.134603920 0.819535730 1.628892520 C33 C 0.215263490 0.852465830 1.400551620 C34 C 0.245271440 0.881718710 1.678699580 C35 C 0.141285280 0.813837830 1.429570740 C36 C 0.169292060 0.842842900 1.725271530 C37 C 0.107537800 0.791423660 1.341119060 C38 C 0.061156680 0.780599830 1.647941430 C39 C 0.068129600 0.775121370 1.449665740 C40 C 0.094198110 0.802607960 1.735242370 N3 N 0.319199690 0.919824410 1.641567950 N4 N 0.180676780 0.830201660 1.323118450 O3 O 0.335199790 0.901553570 1.066172290 O4 O 0.164676800 0.848472450 1.898514110 H13 H 0.314963230 0.924384560 1.783486930 H14 H 0.259551620 0.863777880 1.133029440 H15 H 0.387145720 0.962948030 1.776733700 H16 H 0.469781940 0.982372790 1.233522710 H17 H 0.457494610 0.992138380 1.584699820 H18 H 0.409665900 0.942436550 1.076985320 H19 H 0.184913250 0.825641540 1.181199390 H20 H 0.240324800 0.886248230 1.831656920 H21 H 0.112730870 0.787078000 1.187952700 H22 H 0.030094760 0.767653190 1.731163690 H23 H 0.042382030 0.757887600 1.379986620 H24 H 0.090210690 0.807589470 1.887701080 #END data_-166.583_quin_opt_20_28674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 32.2835 _cell_length_b 13.1911 _cell_length_c 8.2499 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 122.403 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.004145870 0.369324490 0.891691190 C2 C -0.086441540 0.278741580 0.760357330 C3 C 0.016754450 0.384573780 0.735364620 C4 C 0.025895580 0.406070910 1.028357340 C5 C -0.063339090 0.296392300 0.608140430 C6 C -0.057704040 0.314679870 0.911677840 C7 C -0.091713880 0.261168360 0.465374090 C8 C -0.165295370 0.191659240 0.625635950 C9 C -0.141958540 0.209601800 0.474915020 C10 C -0.137542050 0.226115060 0.766064610 C11 C 0.097319690 0.473088940 0.857027050 C12 C 0.179615370 0.563671800 0.988360920 C13 C 0.076419380 0.457839600 1.013353640 C14 C 0.067278270 0.436342590 0.720360910 C15 C 0.156512930 0.546021080 1.140577820 C16 C 0.150877890 0.527733640 0.837040410 C17 C 0.184887680 0.581244950 1.283344150 C18 C 0.258469180 0.650754010 1.123082300 C19 C 0.235132350 0.632811460 1.273803230 C20 C 0.230715860 0.616298200 0.982653640 N1 N -0.013306760 0.347833130 0.600248180 N2 N 0.106480630 0.494580320 1.148470090 O1 O -0.076499760 0.300739780 1.046490580 O2 O 0.169673610 0.541673550 0.702227690 H1 H 0.002384640 0.359765300 0.490312350 H2 H 0.008413180 0.392744290 1.145667810 H3 H -0.073898220 0.274800990 0.348527590 H4 H -0.204698860 0.151130310 0.631239280 H5 H -0.163458710 0.182832560 0.364097650 H6 H -0.154016980 0.213933120 0.884827450 H7 H 0.090789180 0.482648130 1.258405900 H8 H 0.084760670 0.449669210 0.603050450 H9 H 0.167072070 0.567612330 1.400190680 H10 H 0.297872690 0.691282890 1.117478980 H11 H 0.256632560 0.659580710 1.384620630 H12 H 0.247190830 0.628480200 0.863890820 C21 C 0.266291150 0.391994220 0.073564850 C22 C 0.185421970 0.319695890 0.206398230 C23 C 0.288502860 0.423027250 0.229095210 C24 C 0.295021870 0.412399790 -0.063452100 C25 C 0.209798800 0.352677010 0.357778030 C26 C 0.212731530 0.337902980 0.054784810 C27 C 0.182776820 0.334268300 0.500847650 C28 C 0.108003000 0.250928870 0.342540290 C29 C 0.132601900 0.284054640 0.492421780 C30 C 0.134430150 0.268914580 0.201815440 C31 C 0.367716170 0.494130950 0.105954920 C32 C 0.448585370 0.566429370 -0.026878470 C33 C 0.345504480 0.463098010 -0.049575450 C34 C 0.338985480 0.473725370 0.242971860 C35 C 0.424208540 0.533448250 -0.178258270 C36 C 0.421275820 0.548222180 0.124734950 C37 C 0.451230490 0.551856960 -0.321327880 C38 C 0.526004330 0.635196480 -0.163020540 C39 C 0.501405430 0.602070720 -0.312902020 C40 C 0.499577190 0.617210770 -0.022295690 N3 N 0.259743870 0.402540950 0.364564630 N4 N 0.374263500 0.483584300 -0.185044880 O3 O 0.192806070 0.310369520 -0.079324100 O4 O 0.441201290 0.575755830 0.258843840 H13 H 0.276329610 0.425138840 0.473926880 H14 H 0.276564130 0.387364420 -0.180126940 H15 H 0.201570610 0.359667070 0.617049750 H16 H 0.068672420 0.211688790 0.337806780 H17 H 0.112146150 0.270249750 0.603464430 H18 H 0.116958000 0.244726710 0.083671390 H19 H 0.357677710 0.460986330 -0.294407110 H20 H 0.357443220 0.498760750 0.359646700 H21 H 0.432436750 0.526458280 -0.437530010 H22 H 0.565334940 0.674436650 -0.158287040 H23 H 0.521861240 0.615875680 -0.423944710 H24 H 0.517049360 0.641398630 0.095848350 #END data_-166.583_quin_opt_20_13533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 20.9494 _cell_length_b 62.6198 _cell_length_c 4.0191 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 33.8783 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354455450 1.151021310 0.629630120 C2 C 0.223015350 1.211933920 0.941031330 C3 C 0.271170770 1.157775590 0.660902760 C4 C 0.456984590 1.118401300 0.464195790 C5 C 0.143634620 1.216978580 0.963750220 C6 C 0.333780330 1.178306120 0.770947390 C7 C 0.038359140 1.249401130 1.127851000 C8 C 0.091577350 1.271355410 1.244373940 C9 C 0.013266330 1.276092580 1.265585400 C10 C 0.195045230 1.239544370 1.083485610 C11 C 0.395544430 1.098978740 0.359749580 C12 C 0.526984570 1.038066110 0.048348500 C13 C 0.478829150 1.092224440 0.328477080 C14 C 0.293015300 1.131598740 0.525183710 C15 C 0.606365300 1.033021450 0.025629620 C16 C 0.416219560 1.071693920 0.218432110 C17 C 0.711640760 1.000598910 -0.138470960 C18 C 0.658422600 0.978644610 -0.254993760 C19 C 0.736733620 0.973907430 -0.276205220 C20 C 0.554954720 1.010455650 -0.094105430 N1 N 0.169599000 1.190217080 0.825591330 N2 N 0.580400930 1.059782930 0.163788310 O1 O 0.405123950 1.172910330 0.746156300 O2 O 0.344876020 1.077089670 0.243223680 H1 H 0.111561860 1.194455600 0.844266030 H2 H 0.518385220 1.114323120 0.445919980 H3 H -0.022525400 1.253228280 1.145060720 H4 H 0.070748320 1.292505330 1.353514900 H5 H -0.068139700 1.300975270 1.391387450 H6 H 0.257940810 1.234747650 1.061375210 H7 H 0.638438010 1.055544460 0.145113670 H8 H 0.231614660 1.135676920 0.543459520 H9 H 0.772525370 0.996771720 -0.155680750 H10 H 0.679251680 0.957494670 -0.364134580 H11 H 0.818139710 0.949024710 -0.402007340 H12 H 0.492059160 1.015252360 -0.071995240 C21 C 0.162931470 0.845942420 -1.168187260 C22 C 0.121043350 0.820420110 -1.361700380 C23 C 0.050488130 0.878161440 -1.035238490 C24 C 0.235818820 0.843208710 -1.136611290 C25 C 0.010084930 0.853251920 -1.223957370 C26 C 0.204099110 0.815024220 -1.340732050 C27 C -0.067616370 0.857680650 -1.247624760 C28 C 0.075180610 0.797153080 -1.543002380 C29 C -0.034936220 0.829908080 -1.405234990 C30 C 0.151678440 0.792720830 -1.520276760 C31 C 0.087068610 0.904057550 -0.842432820 C32 C 0.128956700 0.929579870 -0.648919850 C33 C 0.199511920 0.871838540 -0.975381730 C34 C 0.014181270 0.906791270 -0.874008600 C35 C 0.239915120 0.896748070 -0.786662860 C36 C 0.045900980 0.934975750 -0.669887840 C37 C 0.317616410 0.892319330 -0.762995650 C38 C 0.174819400 0.952846910 -0.467618180 C39 C 0.284936230 0.920091920 -0.605385560 C40 C 0.098321570 0.957279170 -0.490343800 N3 N -0.021400900 0.880682900 -1.067655490 N4 N 0.271400960 0.869317090 -0.942964550 O3 O 0.301478820 0.786830580 -1.457718120 O4 O -0.051478800 0.963169430 -0.552902250 H13 H -0.100913640 0.903823160 -0.970659610 H14 H 0.321135350 0.818088570 -1.241930000 H15 H -0.152834940 0.882926530 -1.141642390 H16 H 0.099584520 0.775630590 -1.665806130 H17 H -0.095511770 0.833615580 -1.421927740 H18 H 0.237426960 0.767924660 -1.623048960 H19 H 0.350913720 0.846176810 -1.039960480 H20 H -0.071135260 0.931911410 -0.768689900 H21 H 0.402834960 0.867073480 -0.868977980 H22 H 0.150415460 0.974369430 -0.344814570 H23 H 0.345511760 0.916384450 -0.588692760 H24 H 0.012573060 0.982075340 -0.387571400 #END data_-166.583_quin_opt_20_5782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 28.7367 _cell_length_b 225.2228 _cell_length_c 7.1248 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 117.3883 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458492110 0.755710280 0.402710900 C2 C 0.373463240 0.756239450 0.412998760 C3 C 0.457840460 0.755467670 0.601755730 C4 C 0.499921580 0.755564370 0.304615560 C5 C 0.375170510 0.755986040 0.611148010 C6 C 0.415525120 0.756115160 0.297289900 C7 C 0.334422030 0.756113260 0.718335610 C8 C 0.290926750 0.756736560 0.432277020 C9 C 0.293011330 0.756483060 0.629207440 C10 C 0.330883880 0.756614450 0.326605820 C11 C 0.540235660 0.754937970 0.598998050 C12 C 0.625264560 0.754408800 0.588710220 C13 C 0.540887340 0.755180580 0.399953250 C14 C 0.498806210 0.755083880 0.697093420 C15 C 0.623557290 0.754662210 0.390560970 C16 C 0.583202670 0.754533080 0.704419080 C17 C 0.664305760 0.754534990 0.283373340 C18 C 0.707801060 0.753911700 0.569431960 C19 C 0.705716480 0.754165190 0.372501530 C20 C 0.667843930 0.754033810 0.675103160 N1 N 0.416587020 0.755617010 0.698182480 N2 N 0.582140800 0.755031240 0.303526530 O1 O 0.415431320 0.756329420 0.124422360 O2 O 0.583296510 0.754318830 0.877286640 H1 H 0.416915990 0.755427500 0.839672340 H2 H 0.498895330 0.755760990 0.152427800 H3 H 0.335801820 0.755918200 0.870569580 H4 H 0.258234310 0.757026270 0.364380650 H5 H 0.261817210 0.756576100 0.713225040 H6 H 0.330867870 0.756801780 0.174445960 H7 H 0.581811770 0.755220750 0.162036610 H8 H 0.499832460 0.754887250 0.849281180 H9 H 0.662926010 0.754730050 0.131139430 H10 H 0.740493540 0.753621990 0.637328350 H11 H 0.736910660 0.754072160 0.288483990 H12 H 0.667859970 0.753846470 0.827263040 C21 C -0.063061970 1.236119860 0.568248920 C22 C -0.131908310 1.235406310 0.795021310 C23 C -0.047692710 1.232623070 0.699780510 C24 C -0.036960520 1.238097960 0.396963760 C25 C -0.114672290 1.231942650 0.919927430 C26 C -0.106689210 1.237700650 0.610687390 C27 C -0.139494800 1.229806670 1.095318460 C28 C -0.198003120 1.234546390 1.021105350 C29 C -0.180553900 1.231107160 1.144256290 C30 C -0.173704410 1.236652430 0.848791270 C31 C 0.019583240 1.233181260 0.484573490 C32 C 0.088429610 1.233894820 0.257801120 C33 C 0.004214020 1.236678060 0.353041920 C34 C -0.006518210 1.231203160 0.655858570 C35 C 0.071193590 1.237358480 0.132895000 C36 C 0.063210490 1.231600470 0.442134940 C37 C 0.096016090 1.239494450 -0.042495950 C38 C 0.154524440 1.234754740 0.031717180 C39 C 0.137075230 1.238193970 -0.091433750 C40 C 0.130225730 1.232648710 0.204031270 N3 N -0.073778870 1.230677430 0.869572290 N4 N 0.030300180 1.238623690 0.183250060 O3 O -0.120578890 1.240732890 0.498148430 O4 O 0.077100230 1.228568240 0.554674030 H13 H -0.062225880 1.228186630 0.960775370 H14 H -0.049958300 1.240763210 0.300370310 H15 H -0.126196780 1.227146100 1.191106230 H16 H -0.230219390 1.235530480 1.061366700 H17 H -0.199402840 1.229435960 1.279764140 H18 H -0.185877220 1.239321150 0.749544000 H19 H 0.018747150 1.241114490 0.092047030 H20 H 0.006479580 1.228537910 0.752452020 H21 H 0.082718120 1.242155030 -0.138283770 H22 H 0.186740750 1.233770660 -0.008544130 H23 H 0.155924220 1.239865170 -0.226941660 H24 H 0.142398550 1.229979980 0.303278460 #END data_-166.578_quin_opt_20_22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 31.9734 _cell_length_b 13.6157 _cell_length_c 7.0698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 75.7039 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352770000 0.878775530 0.628260100 C2 C 0.430389850 0.882293980 0.655739050 C3 C 0.350688070 0.875843900 0.828606650 C4 C 0.316184820 0.878496110 0.521244330 C5 C 0.426178930 0.879228130 0.854706710 C6 C 0.393483060 0.882193370 0.530875370 C7 C 0.462003080 0.879388010 0.970733780 C8 C 0.505583440 0.885644590 0.691763620 C9 C 0.501048040 0.882568840 0.889428560 C10 C 0.470472630 0.885467980 0.577419580 C11 C 0.275334060 0.872443850 0.809239880 C12 C 0.197714210 0.868925330 0.781760940 C13 C 0.277415980 0.875375410 0.608893340 C14 C 0.311919220 0.872723300 0.916255680 C15 C 0.201925130 0.871991180 0.582793280 C16 C 0.234620970 0.869026050 0.906624630 C17 C 0.166101010 0.871831270 0.466766180 C18 C 0.122520640 0.865574620 0.745736360 C19 C 0.127056040 0.868650370 0.548071420 C20 C 0.157631450 0.865751230 0.860080400 N1 N 0.387147580 0.876104270 0.933906350 N2 N 0.240956450 0.875115070 0.503593670 O1 O 0.395891190 0.884777360 0.357010800 O2 O 0.232212870 0.866441890 1.080489200 H1 H 0.384881050 0.874161520 1.076172630 H2 H 0.319178090 0.880782810 0.368367160 H3 H 0.458705940 0.877028690 1.123582730 H4 H 0.536379270 0.888107060 0.630057010 H5 H 0.528436120 0.882690060 0.980226260 H6 H 0.472527110 0.887751770 0.424369470 H7 H 0.243223020 0.877057860 0.361327350 H8 H 0.308925950 0.870436600 1.069132840 H9 H 0.169398110 0.874190550 0.313917280 H10 H 0.091724800 0.863112080 0.807442990 H11 H 0.099667930 0.868529120 0.457273760 H12 H 0.155576940 0.863467480 1.013130540 C21 C 0.224927040 1.124234540 0.934708190 C22 C 0.302448500 1.128987470 0.909823530 C23 C 0.222375620 1.128263490 0.734367510 C24 C 0.188620800 1.119998870 1.040464890 C25 C 0.297761710 1.132919110 0.710791240 C26 C 0.265849820 1.124421710 1.033411830 C27 C 0.333296490 1.137254650 0.596000420 C28 C 0.377541670 1.133712280 0.876314260 C29 C 0.372530880 1.137611310 0.678573630 C30 C 0.342709410 1.129478530 0.989446990 C31 C 0.147126890 1.123682980 0.751216170 C32 C 0.069605410 1.118930120 0.776100820 C33 C 0.149678290 1.119654100 0.951556840 C34 C 0.183433100 1.127918620 0.645459450 C35 C 0.074292190 1.114998480 0.975133110 C36 C 0.106204080 1.123495780 0.652512510 C37 C 0.038757440 1.110662970 1.089923960 C38 C -0.005487760 1.114205410 0.809610100 C39 C -0.000476970 1.110306380 1.007350740 C40 C 0.029344490 1.118439160 0.696477370 N3 N 0.258551890 1.132493400 0.630322770 N4 N 0.113502000 1.115424150 1.055601550 O3 O 0.268667290 1.120948250 1.207291140 O4 O 0.103386590 1.126969410 0.478633190 H13 H 0.255992810 1.135135330 0.488030980 H14 H 0.191966950 1.117021020 1.193384740 H15 H 0.329633600 1.140272580 0.443099770 H16 H 0.408478460 1.134055660 0.939022110 H17 H 0.399699280 1.140940980 0.588721290 H18 H 0.345127080 1.126405090 1.142507670 H19 H 0.116061120 1.112782190 1.197893380 H20 H 0.180086960 1.130896470 0.492539590 H21 H 0.042420290 1.107645080 1.242824570 H22 H -0.036424580 1.113862100 0.746902240 H23 H -0.027645420 1.106976740 1.097203030 H24 H 0.026926810 1.121512560 0.543416660 #END data_-166.567_quin_opt_18_5649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 16.2526 _cell_length_b 13.1235 _cell_length_c 7.0694 _cell_angle_alpha 90.0 _cell_angle_beta 79.1505 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517244670 0.626014330 1.578432120 C2 C 0.360993780 0.628227840 1.618977120 C3 C 0.521999260 0.628604880 1.375994310 C4 C 0.590616660 0.623783220 1.653520190 C5 C 0.370042550 0.630702850 1.416044410 C6 C 0.434975930 0.625696940 1.711644000 C7 C 0.298218480 0.633080520 1.331274500 C8 C 0.209636910 0.630571020 1.648851940 C9 C 0.219338180 0.633009150 1.446936880 C10 C 0.280035370 0.628203620 1.732556600 C11 C 0.673683360 0.626671300 1.329335680 C12 C 0.829934280 0.624457720 1.288790650 C13 C 0.668928800 0.624080680 1.531773460 C14 C 0.600311430 0.628902440 1.254247570 C15 C 0.820885520 0.621982710 1.491723360 C16 C 0.755952160 0.626988720 1.196123760 C17 C 0.892709530 0.619605000 1.576493320 C18 C 0.981291120 0.622114440 1.258915850 C19 C 0.971589850 0.619676310 1.460830900 C20 C 0.910892670 0.624481840 1.175211180 N1 N 0.448883700 0.630773400 1.302507380 N2 N 0.742044420 0.621912200 1.605260340 O1 O 0.429636500 0.623472770 1.887852550 O2 O 0.761291590 0.629212730 1.019915190 H1 H 0.453808050 0.632773040 1.158098900 H2 H 0.584164270 0.621818930 1.809220770 H3 H 0.305295450 0.634979390 1.175324780 H4 H 0.147431320 0.630534440 1.737651470 H5 H 0.164427250 0.634883060 1.380038360 H6 H 0.275464050 0.626256600 1.887615130 H7 H 0.737119980 0.619912590 1.749668900 H8 H 0.606763820 0.630866730 1.098546980 H9 H 0.885632640 0.617706100 1.732442960 H10 H 1.043496740 0.622150950 1.170116280 H11 H 1.026500870 0.617802360 1.527729340 H12 H 0.915464050 0.626428890 1.020152600 C21 C -0.040990760 0.876200820 -0.258424570 C22 C -0.197459490 0.872809310 -0.171665870 C23 C -0.038315810 0.878756030 -0.059003830 C24 C 0.033459880 0.876594640 -0.393688050 C25 C -0.190478280 0.875496650 0.024744550 C26 C -0.122214330 0.873056990 -0.325085620 C27 C -0.263474740 0.875203680 0.168472130 C28 C -0.349124300 0.869563850 -0.078177970 C29 C -0.341477460 0.872262830 0.116677110 C30 C -0.277570540 0.869872220 -0.219675130 C31 C 0.113504940 0.882018680 -0.135887020 C32 C 0.269973690 0.885410260 -0.222645710 C33 C 0.110830010 0.879463540 -0.335307750 C34 C 0.039054350 0.881624830 -0.000623530 C35 C 0.262992480 0.882722920 -0.419056130 C36 C 0.194728560 0.885162480 -0.069225960 C37 C 0.335988890 0.883015930 -0.562783720 C38 C 0.421638480 0.888655830 -0.316133610 C39 C 0.413991630 0.885956850 -0.510988700 C40 C 0.350084710 0.888347460 -0.174636450 N3 N -0.112492640 0.878384340 0.074439360 N4 N 0.185006890 0.879835200 -0.468750930 O3 O -0.125748420 0.870801000 -0.497687460 O4 O 0.198262650 0.887418640 0.103375890 H13 H -0.109044240 0.880057070 0.215460330 H14 H 0.028595420 0.874598510 -0.544789210 H15 H -0.257986150 0.877272080 0.319309030 H16 H -0.410662940 0.867286230 -0.116601980 H17 H -0.397306180 0.872035820 0.228661260 H18 H -0.280552600 0.867876950 -0.371662610 H19 H 0.181558420 0.878162430 -0.609771920 H20 H 0.043918810 0.883620960 0.150477630 H21 H 0.330500380 0.880947560 -0.713620610 H22 H 0.483177140 0.890933520 -0.277709600 H23 H 0.469820440 0.886183890 -0.622972840 H24 H 0.353066830 0.890342690 -0.022648970 #END data_-166.565_quin_opt_20_8875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 -x,+y,1/2-z 4 -x,-y,1/2+z 5 1/2+x,1/2+y,+z 6 1/2+x,1/2-y,-z 7 1/2-x,1/2+y,1/2-z 8 1/2-x,1/2-y,1/2+z _cell_length_a 31.9762 _cell_length_b 7.0635 _cell_length_c 13.2885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.514507980 0.724093280 0.878539370 C2 C 0.436450020 0.747679510 0.879572090 C3 C 0.516422550 0.924731150 0.875798820 C4 C 0.551377730 0.618824490 0.879372830 C5 C 0.440511300 0.947045020 0.876765610 C6 C 0.473665270 0.624562860 0.880584280 C7 C 0.404393540 1.061371570 0.875842250 C8 C 0.360815360 0.779941230 0.880519710 C9 C 0.365205340 0.978019280 0.877713100 C10 C 0.396217670 0.667263470 0.881404680 C11 C 0.592182240 0.909149420 0.874815210 C12 C 0.670240210 0.885563200 0.873782420 C13 C 0.590267680 0.708511550 0.877555690 C14 C 0.555312510 1.014418230 0.873981790 C15 C 0.666178930 0.686197690 0.876588900 C16 C 0.633024980 1.008679860 0.872770340 C17 C 0.702296660 0.571871110 0.877512240 C18 C 0.745874860 0.853301470 0.872834710 C19 C 0.741484880 0.655223420 0.875641320 C20 C 0.710472540 0.965979230 0.871949740 N1 N 0.479684770 1.028288890 0.874949700 N2 N 0.627005490 0.604953850 0.878404850 O1 O 0.471398110 0.450415040 0.882982950 O2 O 0.635292130 1.182827680 0.870371500 H1 H 0.481816900 1.170800540 0.873166170 H2 H 0.548507000 0.465654260 0.881468650 H3 H 0.407576160 1.214529300 0.873684190 H4 H 0.329905740 0.716622370 0.881950590 H5 H 0.337587770 1.067518650 0.877007160 H6 H 0.394286260 0.513967230 0.883527310 H7 H 0.624873310 0.462442150 0.880188420 H8 H 0.558183250 1.167588460 0.871885970 H9 H 0.699114080 0.418713420 0.879670260 H10 H 0.776784500 0.916620340 0.871403760 H11 H 0.769102490 0.565724090 0.876347230 H12 H 0.712403980 1.119275500 0.869827140 #END data_-166.553_quin_opt_15_1452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.6499 _cell_length_b 8.0054 _cell_length_c 35.6519 _cell_angle_alpha 90.0 _cell_angle_beta 63.6403 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497947850 -3.431649420 0.793407890 C2 C 0.652730900 -3.202865780 0.755767830 C3 C 0.397001080 -3.325723100 0.796018380 C4 C 0.470291880 -3.591920670 0.810378780 C5 C 0.547821770 -3.103549090 0.759425020 C6 C 0.632948420 -3.373950980 0.772777030 C7 C 0.569510320 -2.940362670 0.742878050 C8 C 0.798177390 -2.976014830 0.719348180 C9 C 0.693188390 -2.878312950 0.723158230 C10 C 0.777211640 -3.136292830 0.735572590 C11 C 0.243263140 -3.543790010 0.832568630 C12 C 0.088480040 -3.772573640 0.870208730 C13 C 0.344209860 -3.649716320 0.829958180 C14 C 0.270919050 -3.383518850 0.815597750 C15 C 0.193389170 -3.871890330 0.866551530 C16 C 0.108262500 -3.601488530 0.853199490 C17 C 0.171700680 -4.035076670 0.883098500 C18 C -0.056966430 -3.999424500 0.906628410 C19 C 0.048022560 -4.097126380 0.902818360 C20 C -0.036000680 -3.839146510 0.890404000 N1 N 0.425196900 -3.166742780 0.779110440 N2 N 0.316013970 -3.808696720 0.846866120 O1 O 0.721857350 -3.464224820 0.770214300 O2 O 0.019353540 -3.511214590 0.855762280 H1 H 0.351877070 -3.093745550 0.781274520 H2 H 0.550352990 -3.668879890 0.807710420 H3 H 0.488782930 -2.864237540 0.745718320 H4 H 0.894555600 -2.925721620 0.703818930 H5 H 0.708772880 -2.752396520 0.710512670 H6 H 0.855340020 -3.215942860 0.733343380 H7 H 0.389333920 -3.881693880 0.844702000 H8 H 0.190857930 -3.306559630 0.818266110 H9 H 0.252427960 -4.111201870 0.880258270 H10 H -0.153344680 -4.049717690 0.922157690 H11 H 0.032437960 -4.223042870 0.915463950 H12 H -0.114129130 -3.759496550 0.892633200 C21 C 0.243374190 -3.931649420 0.579194170 C22 C 0.088591140 -3.702865780 0.616834230 C23 C 0.344320950 -3.825723100 0.576583680 C24 C 0.271030160 -4.091920670 0.562223280 C25 C 0.193500270 -3.603549090 0.613177040 C26 C 0.108373620 -3.873950980 0.599825030 C27 C 0.171811720 -3.440362670 0.629724010 C28 C -0.056855350 -3.476014830 0.653253890 C29 C 0.048133640 -3.378312950 0.649443840 C30 C -0.035889610 -3.636292820 0.637029470 C31 C 0.498058890 -4.043790010 0.540033430 C32 C 0.652841990 -4.272573640 0.502393330 C33 C 0.397112170 -4.149716320 0.542643880 C34 C 0.470402990 -3.883518850 0.557004310 C35 C 0.547932860 -4.371890330 0.506050530 C36 C 0.633059530 -4.101488530 0.519402570 C37 C 0.569621350 -4.535076670 0.489503560 C38 C 0.798288460 -4.499424500 0.465973650 C39 C 0.693299470 -4.597126380 0.469783700 C40 C 0.777322720 -4.339146510 0.482198060 N3 N 0.316125130 -3.666742780 0.593491620 N4 N 0.425308060 -4.308696720 0.525735950 O3 O 0.019464680 -3.964224820 0.602387760 O4 O 0.721968500 -4.011214590 0.516839780 H13 H 0.389444970 -3.593745550 0.591327540 H14 H 0.190969050 -4.168879880 0.564891650 H15 H 0.252539100 -3.364237540 0.626883740 H16 H -0.153233560 -3.425721620 0.668783130 H17 H 0.032549150 -3.252396520 0.662089390 H18 H -0.114017990 -3.715942860 0.639258680 H19 H 0.351988120 -4.381693880 0.527900060 H20 H 0.550464100 -3.806559630 0.554335950 H21 H 0.488894070 -4.611201870 0.492343790 H22 H 0.894666720 -4.549717700 0.450444370 H23 H 0.708884070 -4.723042880 0.457138110 H24 H 0.855451170 -4.259496550 0.479968860 #END data_-166.531_quin_opt_20_24728__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 31.9647 _cell_length_b 7.0564 _cell_length_c 12.9377 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 91.5497 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 2.364315060 3.876673980 0.069230300 C2 C 2.442352740 3.914645020 0.069201010 C3 C 2.361789610 4.077131660 0.069246540 C4 C 2.327741040 3.764527540 0.069184430 C5 C 2.437682900 4.113436350 0.069265180 C6 C 2.405487050 3.784574470 0.069211530 C7 C 2.473477050 4.234507800 0.069265510 C8 C 2.517939400 3.960849570 0.069097470 C9 C 2.512944520 4.158292400 0.069173800 C10 C 2.482856070 3.841561330 0.069126270 C11 C 2.286027750 4.047589400 0.069155050 C12 C 2.207990060 4.009618380 0.069184420 C13 C 2.288553190 3.847131740 0.069138880 C14 C 2.322601750 4.159735860 0.069200890 C15 C 2.212659900 3.810827050 0.069120240 C16 C 2.244855730 4.139688930 0.069173790 C17 C 2.176865770 3.689755570 0.069119950 C18 C 2.132403400 3.963413820 0.069288060 C19 C 2.137398290 3.765970980 0.069211730 C20 C 2.167486740 4.082702060 0.069259250 N1 N 2.398236670 4.187543000 0.069329780 N2 N 2.252106100 3.736720420 0.069055610 O1 O 2.408284860 3.610694010 0.069187460 O2 O 2.242057930 4.313569400 0.069198030 H1 H 2.395670670 4.329776260 0.069160480 H2 H 2.331078980 3.611755170 0.069192770 H3 H 2.469826880 4.387212950 0.069315820 H4 H 2.549061890 3.903162570 0.069037670 H5 H 2.540308410 4.252949750 0.069145290 H6 H 2.485254590 3.688488030 0.069092510 H7 H 2.254672140 3.594487120 0.069224880 H8 H 2.319263800 4.312508230 0.069192550 H9 H 2.180515900 3.537050460 0.069069680 H10 H 2.101280900 4.021100830 0.069347920 H11 H 2.110034350 3.671313680 0.069240270 H12 H 2.165088200 4.235775380 0.069292990 C21 C 2.289166860 3.345344080 0.821355560 C22 C 2.367209130 3.327894460 0.817028150 C23 C 2.286751020 3.144833240 0.813038740 C24 C 2.252539700 3.447579590 0.827392160 C25 C 2.362648110 3.128490760 0.808809340 C26 C 2.330280220 3.447931560 0.823769090 C27 C 2.398500730 3.017146850 0.802472240 C28 C 2.442805880 3.301584720 0.812517060 C29 C 2.437919070 3.103442140 0.804354100 C30 C 2.407664700 3.411340810 0.818725280 C31 C 2.210989500 3.154457890 0.817053070 C32 C 2.132947220 3.171907500 0.821380400 C33 C 2.213405330 3.354968720 0.825369820 C34 C 2.247616630 3.052222350 0.811016500 C35 C 2.137508240 3.371311200 0.829599220 C36 C 2.169876110 3.051870370 0.814639570 C37 C 2.101655640 3.482655150 0.835936280 C38 C 2.057350480 3.198217260 0.825891390 C39 C 2.062237290 3.396359840 0.834054350 C40 C 2.092491660 3.088461170 0.819683170 N3 N 2.323250040 3.044299610 0.807042010 N4 N 2.176906280 3.455502310 0.831366580 O3 O 2.332982890 3.622015550 0.830971670 O4 O 2.167173440 2.877786400 0.807436820 H13 H 2.320763190 2.901800890 0.801348600 H14 H 2.255793680 3.600765010 0.833659780 H15 H 2.394934160 2.863954970 0.796160030 H16 H 2.473890850 3.367229370 0.813887530 H17 H 2.465329000 3.016223620 0.799450270 H18 H 2.409979570 3.564574650 0.825080790 H19 H 2.179393170 3.598001080 0.837060030 H20 H 2.244362650 2.899036930 0.804748880 H21 H 2.105222180 3.635846980 0.842248450 H22 H 2.026265490 3.132572600 0.824520850 H23 H 2.034827320 3.483578320 0.838958150 H24 H 2.090176760 2.935227300 0.813327700 #END data_-166.520_quin_opt_20_236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 28.8798 _cell_length_b 28.9053 _cell_length_c 6.8877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.595 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165840140 0.672961240 0.839959340 C2 C 0.119234000 0.599526650 0.839886780 C3 C 0.206631530 0.646014290 0.839886310 C4 C 0.169306140 0.721095670 0.839930090 C5 C 0.161184760 0.574688160 0.839904590 C6 C 0.119410710 0.650520900 0.839972710 C7 C 0.159996770 0.525934820 0.839843670 C8 C 0.075927620 0.527028040 0.839670450 C9 C 0.117840650 0.502668480 0.839711790 C10 C 0.076971050 0.574903510 0.839785200 C11 C 0.253304490 0.716242840 0.839727710 C12 C 0.299910640 0.789677450 0.839800400 C13 C 0.212513110 0.743189810 0.839800860 C14 C 0.249838510 0.668108440 0.839756890 C15 C 0.257959890 0.814515930 0.839782580 C16 C 0.299733950 0.738683200 0.839714280 C17 C 0.259147850 0.863269250 0.839843580 C18 C 0.343217020 0.862176050 0.840016920 C19 C 0.301303990 0.886535600 0.839975590 C20 C 0.342173590 0.814300580 0.839902180 N1 N 0.202915450 0.598242620 0.839986640 N2 N 0.216229220 0.790961500 0.839700470 O1 O 0.083607380 0.673366740 0.840017320 O2 O 0.335537280 0.715837360 0.839669990 H1 H 0.232394310 0.579796300 0.839595140 H2 H 0.137240330 0.740402500 0.840024710 H3 H 0.192265560 0.506909480 0.839859240 H4 H 0.043155040 0.508330220 0.839588720 H5 H 0.117341620 0.465092140 0.839610090 H6 H 0.045496690 0.595071660 0.839800840 H7 H 0.186750320 0.809407790 0.840091910 H8 H 0.281904330 0.648801600 0.839662270 H9 H 0.226879090 0.882294630 0.839828060 H10 H 0.375989600 0.880873870 0.840098780 H11 H 0.301803050 0.924111980 0.840077340 H12 H 0.373647960 0.794132450 0.839886460 C21 C 0.166706370 0.325457090 0.339466190 C22 C 0.120168720 0.397968850 0.339539310 C23 C 0.207523430 0.353212580 0.339539060 C24 C 0.170127230 0.277390890 0.339495240 C25 C 0.162143180 0.423638830 0.339521330 C26 C 0.120297570 0.346977630 0.339453200 C27 C 0.161000940 0.472369080 0.339582450 C28 C 0.076929980 0.469610020 0.339756180 C29 C 0.118866260 0.494800310 0.339714680 C30 C 0.077928480 0.421754780 0.339641250 C31 C 0.254130910 0.283908210 0.339697110 C32 C 0.300668570 0.211396430 0.339623860 C33 C 0.213313860 0.256152700 0.339624110 C34 C 0.250710080 0.331974380 0.339668130 C35 C 0.258694110 0.185726450 0.339641850 C36 C 0.300539740 0.262387650 0.339710170 C37 C 0.259836330 0.136996220 0.339580660 C38 C 0.343907300 0.139755280 0.339406800 C39 C 0.301971020 0.114564980 0.339448300 C40 C 0.342908800 0.187610520 0.339521730 N3 N 0.203852150 0.400911060 0.339438930 N4 N 0.216985170 0.208454200 0.339724310 O3 O 0.084472460 0.323422130 0.339408730 O4 O 0.336364840 0.285943150 0.339754320 H13 H 0.233348600 0.419941680 0.339830320 H14 H 0.138042990 0.257448490 0.339400750 H15 H 0.193287890 0.492034020 0.339566740 H16 H 0.044174650 0.487658610 0.339838190 H17 H 0.118402490 0.532367120 0.339816510 H18 H 0.046434910 0.400962770 0.339625730 H19 H 0.187488680 0.189423610 0.339332990 H20 H 0.282794310 0.351916780 0.339762620 H21 H 0.227549420 0.117331250 0.339596310 H22 H 0.376662650 0.121706680 0.339324660 H23 H 0.302434830 0.076998150 0.339346410 H24 H 0.374402400 0.208402500 0.339537320 #END data_-166.520_quin_opt_20_15304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 30.9453 _cell_length_b 14.8928 _cell_length_c 7.164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 105.987 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165191390 0.771748760 0.844940340 C2 C 0.180916320 0.855542770 1.150705550 C3 C 0.118775600 0.762463280 0.873113080 C4 C 0.179299360 0.735593460 0.683784270 C5 C 0.134208250 0.843937870 1.170398400 C6 C 0.199010610 0.819608500 0.985098960 C7 C 0.117827240 0.878989160 1.330215750 C8 C 0.194004980 0.936457460 1.448582380 C9 C 0.147501860 0.924532810 1.466787220 C10 C 0.210200860 0.902099520 1.291846140 C11 C 0.101847810 0.680969210 0.577545200 C12 C 0.086122870 0.597175130 0.271779990 C13 C 0.148263590 0.690254610 0.549372460 C14 C 0.087739830 0.717124510 0.738701140 C15 C 0.132830940 0.608780020 0.252087140 C16 C 0.068028580 0.633109470 0.437386450 C17 C 0.149211970 0.573728740 0.092269920 C18 C 0.073034210 0.516260370 -0.026096690 C19 C 0.119537340 0.528185020 -0.044301540 C20 C 0.056838340 0.550618310 0.130639540 N1 N 0.105021370 0.798507310 1.033487450 N2 N 0.162017810 0.654210590 0.388997960 O1 O 0.239462470 0.828332150 0.962976520 O2 O 0.027576710 0.624385680 0.459509030 H1 H 0.071853210 0.791218030 1.050362440 H2 H 0.215114070 0.744193230 0.667738900 H3 H 0.081927890 0.870005280 1.345103120 H4 H 0.216855370 0.972283010 1.556743180 H5 H 0.134501950 0.951283090 1.589336380 H6 H 0.245792490 0.909718920 1.272113570 H7 H 0.195185990 0.661499930 0.372123100 H8 H 0.051925120 0.708524740 0.754746510 H9 H 0.185111290 0.582712550 0.077382430 H10 H 0.050183820 0.480434750 -0.134257490 H11 H 0.132537220 0.501434670 -0.166850820 H12 H 0.021246690 0.542998910 0.150371980 C21 C 0.098616740 0.153175040 2.044959020 C22 C 0.058224400 0.127594180 1.738735650 C23 C 0.088660410 0.240410710 2.059102960 C24 C 0.122797130 0.124720730 2.186541090 C25 C 0.049430330 0.215284860 1.761241050 C26 C 0.083570250 0.091640270 1.881039850 C27 C 0.025116680 0.247962400 1.622954170 C28 C 0.018546080 0.106824700 1.442392690 C29 C 0.009991250 0.194116820 1.466138250 C30 C 0.042422430 0.074541710 1.577895510 C31 C 0.127421130 0.268333850 2.356652190 C32 C 0.167813510 0.293914740 2.662875560 C33 C 0.137377490 0.181098210 2.342508240 C34 C 0.103240740 0.296788160 2.215070250 C35 C 0.176607570 0.206224070 2.640370160 C36 C 0.142467630 0.329868620 2.520571490 C37 C 0.200921230 0.173546520 2.778656900 C38 C 0.207491850 0.314684260 2.959218380 C39 C 0.216046690 0.227392140 2.935472820 C40 C 0.183615510 0.346967250 2.823715550 N3 N 0.064653110 0.268204790 1.917952090 N4 N 0.161384800 0.153304150 2.483659260 O3 O 0.091905140 0.015641020 1.866390600 O4 O 0.134132800 0.405867950 2.535220600 H13 H 0.057900980 0.330444570 1.931187550 H14 H 0.129699840 0.057487540 2.170183460 H15 H 0.018392600 0.315357730 1.640488940 H16 H 0.006488560 0.065403140 1.318774010 H17 H -0.008724110 0.219986510 1.360489520 H18 H 0.049786880 0.007666320 1.565263700 H19 H 0.168136900 0.091064320 2.470423660 H20 H 0.096338030 0.364021350 2.231427880 H21 H 0.207645340 0.106151240 2.761122270 H22 H 0.219549410 0.356105860 3.082837060 H23 H 0.234762080 0.201522500 3.041121680 H24 H 0.176251050 0.413842650 2.836347510 #END data_-166.520_quin_opt_20_11319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2-y,1/2+z _cell_length_a 13.4945 _cell_length_b 39.0924 _cell_length_c 7.0671 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 127.5268 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072917980 0.696336720 0.529474410 C2 C 0.149997160 0.772826490 0.507566140 C3 C 0.066041940 0.694067650 0.329006090 C4 C 0.038902680 0.660398450 0.633850530 C5 C 0.140962850 0.768448810 0.308324770 C6 C 0.116014440 0.736576690 0.629765800 C7 C 0.174058740 0.803638230 0.194883090 C8 C 0.224537070 0.846933320 0.476937920 C9 C 0.215193760 0.842234260 0.278976060 C10 C 0.192078680 0.812438300 0.588748550 C11 C -0.008811190 0.619831660 0.342963400 C12 C -0.085890450 0.543341870 0.364871650 C13 C -0.001935230 0.622100710 0.543431710 C14 C 0.025204130 0.655769910 0.238587250 C15 C -0.076856150 0.547719550 0.564113030 C16 C -0.051907630 0.579591670 0.242671980 C17 C -0.109952050 0.512530160 0.677554740 C18 C -0.160430470 0.469235040 0.395499890 C19 C -0.151087160 0.473934100 0.593461760 C20 C -0.127972080 0.503730060 0.283689260 N1 N 0.099925530 0.729874910 0.226337540 N2 N -0.035818810 0.586293420 0.646100230 O1 O 0.122596080 0.739141010 0.803778980 O2 O -0.058489470 0.577027320 0.068658800 H1 H 0.094480260 0.727530030 0.083924660 H2 H 0.045529610 0.663509510 0.786921780 H3 H 0.167054910 0.800213640 0.041819420 H4 H 0.256908040 0.877369500 0.540843880 H5 H 0.240482190 0.869141740 0.190154630 H6 H 0.197822710 0.814634230 0.741924550 H7 H -0.030373460 0.588638360 0.788513150 H8 H 0.018577200 0.652658850 0.085516000 H9 H -0.102948300 0.515954700 0.830618360 H10 H -0.192801530 0.438798840 0.331593910 H11 H -0.176375670 0.447026580 0.682283140 H12 H -0.133716100 0.501534110 0.130513230 C21 C 0.133181070 0.257249710 1.143252480 C22 C 0.051374050 0.180227460 1.164555050 C23 C 0.128753340 0.258199080 1.343660960 C24 C 0.174890850 0.294076210 1.039198160 C25 C 0.049162750 0.183292280 1.363752790 C26 C 0.093948150 0.217470800 1.042685620 C27 C 0.007996780 0.147170030 1.476875730 C28 C -0.028108340 0.105561540 1.194593990 C29 C -0.029950870 0.108954790 1.392515030 C30 C 0.012228900 0.140967620 1.083095580 C31 C 0.208054150 0.332933920 1.330290560 C32 C 0.289861110 0.409956180 1.308988000 C33 C 0.212481820 0.331984560 1.129882090 C34 C 0.166344440 0.296107450 1.434344910 C35 C 0.292072410 0.406891350 1.109790270 C36 C 0.247287140 0.372712860 1.430857440 C37 C 0.333238310 0.443013570 0.996667280 C38 C 0.369343360 0.484622070 1.278949040 C39 C 0.371185900 0.481228820 1.081028000 C40 C 0.329006130 0.449215990 1.390447440 N3 N 0.087192970 0.221506090 1.446008810 N4 N 0.254042260 0.368677580 1.027534270 O3 O 0.097173700 0.216051470 0.868719890 O4 O 0.244061390 0.374132170 1.604823170 H13 H 0.085054620 0.222963120 1.588387730 H14 H 0.176783790 0.291960450 0.886161500 H15 H 0.006361940 0.149586110 1.629906340 H16 H -0.058130980 0.075406530 1.130475780 H17 H -0.061462350 0.081327560 1.481092390 H18 H 0.015149240 0.139783090 0.929962040 H19 H 0.256180600 0.367220510 0.885155300 H20 H 0.164451500 0.298223210 1.587381560 H21 H 0.334873160 0.440597530 0.843636720 H22 H 0.399365950 0.514777090 1.343067270 H23 H 0.402697380 0.508856080 0.992450690 H24 H 0.326085850 0.450400550 1.543581030 #END data_-166.511_quin_opt_20_8491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 7.0768 _cell_length_b 13.9399 _cell_length_c 32.6979 _cell_angle_alpha 71.6814 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397318020 0.870683260 1.100185410 C2 C 0.419417300 0.870354260 1.176585740 C3 C 0.597670900 0.871601090 1.098361170 C4 C 0.292900330 0.870361800 1.064082360 C5 C 0.618541170 0.871324440 1.172653950 C6 C 0.297188460 0.870010380 1.140132490 C7 C 0.732014670 0.871645540 1.208029460 C8 C 0.450220850 0.870003800 1.250626640 C9 C 0.648065790 0.870981860 1.246371230 C10 C 0.338381130 0.869714800 1.215947840 C11 C 0.583516930 0.871835650 1.024228130 C12 C 0.561417670 0.872164720 0.947827780 C13 C 0.383164060 0.870917890 1.026052350 C14 C 0.687934650 0.872157070 1.060331160 C15 C 0.362293800 0.871194540 0.951759570 C16 C 0.683646510 0.872508490 0.984281040 C17 C 0.248820270 0.870873470 0.916384080 C18 C 0.530614100 0.872515270 0.873786880 C19 C 0.332769160 0.871537220 0.878042290 C20 C 0.642453820 0.872804270 0.908465680 N1 N 0.700383880 0.871952170 1.134329670 N2 N 0.280451110 0.870566780 0.990083830 O1 O 0.123276470 0.869200840 1.142309630 O2 O 0.857558510 0.873318200 0.982103870 H1 H 0.842701830 0.872431270 1.132302230 H2 H 0.139922170 0.869674090 1.066851270 H3 H 0.884987960 0.872392170 1.204947520 H4 H 0.386427950 0.869503360 1.280867600 H5 H 0.736908660 0.871208500 1.273425590 H6 H 0.185293280 0.868990230 1.217803070 H7 H 0.138133110 0.870087640 0.992111310 H8 H 0.840912800 0.872844790 1.057562250 H9 H 0.095847020 0.870126870 0.919465980 H10 H 0.594407020 0.873015780 0.843545900 H11 H 0.243926340 0.871310610 0.850987890 H12 H 0.795541700 0.873528810 0.906610430 C21 C 0.083256210 0.371947440 0.524222600 C22 C 0.061202230 0.372068620 0.447849410 C23 C -0.117098010 0.371055240 0.526038260 C24 C 0.187654220 0.372254920 0.560330210 C25 C -0.137925670 0.371221950 0.451759600 C26 C 0.183409440 0.372510310 0.484292780 C27 C -0.251378510 0.370826780 0.416391040 C28 C 0.030444880 0.372070300 0.373854210 C29 C -0.167404650 0.371240220 0.378084790 C30 C 0.142263450 0.372488870 0.408518620 C31 C -0.102984310 0.370787560 0.600176080 C32 C -0.080930340 0.370666450 0.676549280 C33 C 0.097369890 0.371679830 0.598360420 C34 C -0.207382350 0.370480050 0.564068500 C35 C 0.118197550 0.371513130 0.672639090 C36 C -0.203137560 0.370224660 0.640105940 C37 C 0.231650420 0.371908330 0.708007620 C38 C -0.050172980 0.370664880 0.750544460 C39 C 0.147676540 0.371494960 0.746313870 C40 C -0.161991560 0.370246300 0.715880050 N3 N -0.219792530 0.370791540 0.490055470 N4 N 0.200064380 0.371943500 0.634343250 O3 O 0.357323240 0.373276950 0.482125830 O4 O -0.377051370 0.369458190 0.642272860 H13 H -0.362106330 0.369978530 0.492123750 H14 H 0.340633570 0.372960940 0.557562800 H15 H -0.404354960 0.370177120 0.419456100 H16 H 0.094257100 0.372397750 0.343637950 H17 H -0.256230840 0.370900590 0.351043200 H18 H 0.295353240 0.373151220 0.406675630 H19 H 0.342378230 0.372756480 0.632274940 H20 H -0.360361690 0.369774030 0.566835910 H21 H 0.384626820 0.372558020 0.704942590 H22 H -0.113985230 0.370337490 0.780760710 H23 H 0.236502680 0.371834620 0.773355500 H24 H -0.315081380 0.369583920 0.717723060 #END data_-166.489_quin_opt_15_2812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5635 _cell_length_b 7.088 _cell_length_c 32.9092 _cell_angle_alpha 90.0 _cell_angle_beta 117.5108 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209967590 1.778556640 0.793825250 C2 C 0.357905620 1.791336510 0.873046780 C3 C 0.209089810 1.978735690 0.793192280 C4 C 0.138838140 1.678728010 0.755784320 C5 C 0.352920110 1.990545070 0.870238870 C6 C 0.285841310 1.673774680 0.834549230 C7 C 0.422781590 2.099499740 0.907569340 C8 C 0.501428950 1.813089560 0.949857570 C9 C 0.495796340 2.011061070 0.946710340 C10 C 0.432923930 1.705681000 0.913267400 C11 C 0.065685880 1.973609570 0.716330900 C12 C -0.082252230 1.960829730 0.637109370 C13 C 0.066563590 1.773430550 0.716963860 C14 C 0.136815300 2.073438230 0.754371800 C15 C -0.077266710 1.761621170 0.639917280 C16 C -0.010187870 2.078391570 0.675606890 C17 C -0.147128160 1.652666470 0.602586840 C18 C -0.225775590 1.939076670 0.560298600 C19 C -0.220142980 1.741105160 0.563445840 C20 C -0.157270580 2.046485230 0.596888780 N1 N 0.279921950 2.076879480 0.831094610 N2 N -0.004268580 1.675286790 0.679061500 O1 O 0.287754320 1.499941470 0.835710200 O2 O -0.012101000 2.252224790 0.674445940 H1 H 0.277955990 2.219161880 0.829832770 H2 H 0.142159160 1.525715630 0.757698410 H3 H 0.418832490 2.252545560 0.905348940 H4 H 0.559044310 1.745750740 0.980747800 H5 H 0.549263400 2.096443830 0.975263950 H6 H 0.434494530 1.552669870 0.914222160 H7 H -0.002302520 1.533004340 0.680323380 H8 H 0.133494280 2.226450610 0.752457700 H9 H -0.143179160 1.499620700 0.604807200 H10 H -0.283391030 2.006415510 0.529408370 H11 H -0.273610140 1.655722450 0.534892190 H12 H -0.158841200 2.199496390 0.595933990 #END data_-166.444_quin_opt_33_1825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 13.4028 _cell_length_b 24.1641 _cell_length_c 4.5052 _cell_angle_alpha 79.2548 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340448430 0.574949600 0.039797350 C2 C 0.187604190 0.562559410 -0.259742560 C3 C 0.300943020 0.626997970 0.088584780 C4 C 0.432854150 0.556581990 0.162022260 C5 C 0.152456640 0.614800860 -0.202959520 C6 C 0.284525480 0.539699310 -0.139985040 C7 C 0.059507360 0.635662990 -0.320274310 C8 C 0.037449890 0.552952670 -0.547862890 C9 C 0.003206600 0.604944020 -0.490092430 C10 C 0.128702940 0.532353290 -0.433069130 C11 C 0.447663660 0.640870680 0.381101230 C12 C 0.600507960 0.653260900 0.680641030 C13 C 0.487169130 0.588822340 0.332313690 C14 C 0.355257980 0.659238300 0.258876520 C15 C 0.635655510 0.601019450 0.623857990 C16 C 0.503586640 0.676120980 0.560883820 C17 C 0.728604760 0.580157320 0.741172580 C18 C 0.750662280 0.662867660 0.968761060 C19 C 0.784905570 0.610876310 0.910990600 C20 C 0.659409240 0.683467050 0.853967290 N1 N 0.209171100 0.644966870 -0.033568180 N2 N 0.578941080 0.570853440 0.454466850 O1 O 0.317664810 0.494377100 -0.184668340 O2 O 0.470447390 0.721443240 0.605566710 H1 H 0.182494450 0.682070160 0.004533270 H2 H 0.460354780 0.516520010 0.119230740 H3 H 0.032625120 0.675811290 -0.276410210 H4 H -0.007473220 0.529350110 -0.681336940 H5 H -0.068326810 0.621423200 -0.579299640 H6 H 0.157990580 0.492469520 -0.472121200 H7 H 0.605617650 0.533750130 0.416365300 H8 H 0.327757350 0.699300280 0.301668040 H9 H 0.755487090 0.540009050 0.697308570 H10 H 0.795585440 0.686470250 1.102234990 H11 H 0.856439060 0.594397170 1.000197900 H12 H 0.630121620 0.723350810 0.893019560 C21 C 0.659551570 0.391077800 0.723669150 C22 C 0.812395810 0.403468000 0.399348850 C23 C 0.699056990 0.339029440 0.876553300 C24 C 0.567145850 0.409445420 0.809158830 C25 C 0.847543360 0.351226550 0.560614780 C26 C 0.715474520 0.426328100 0.473386170 C27 C 0.940492640 0.330364420 0.485024260 C28 C 0.962550110 0.413074740 0.092015030 C29 C 0.996793400 0.361083390 0.253768200 C30 C 0.871297060 0.433674120 0.165610040 C31 C 0.552336340 0.325156730 1.196815180 C32 C 0.399492040 0.312766510 1.521135420 C33 C 0.512830870 0.377205060 1.043930970 C34 C 0.644742020 0.306789110 1.111325710 C35 C 0.364344490 0.365007960 1.359869490 C36 C 0.496413360 0.289906430 1.447098370 C37 C 0.271395240 0.385870090 1.435459810 C38 C 0.249337720 0.303159750 1.828468980 C39 C 0.215094430 0.355151100 1.666715810 C40 C 0.340590760 0.282560360 1.754873970 N3 N 0.790828900 0.321060540 0.790338160 N4 N 0.421058920 0.395173970 1.130146330 O3 O 0.682335190 0.471650310 0.338058450 O4 O 0.529552610 0.244584170 1.582425780 H13 H 0.817505550 0.283957250 0.902646180 H14 H 0.539645220 0.449507400 0.686243340 H15 H 0.967374880 0.290216120 0.609184970 H16 H 1.007473220 0.436677300 -0.088664130 H17 H 1.068326810 0.344604210 0.197519340 H18 H 0.842009420 0.473557880 0.046790440 H19 H 0.394382350 0.432277280 1.017838150 H20 H 0.672242650 0.266727130 1.234241190 H21 H 0.244512920 0.426018360 1.311299250 H22 H 0.204414560 0.279557160 2.009148080 H23 H 0.143560940 0.371630240 1.722964820 H24 H 0.369878380 0.242676600 1.873693770 #END data_-166.444_quin_opt_33_2611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 23.7403 _cell_length_b 13.4028 _cell_length_c 4.5052 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342143070 0.552337780 0.959716280 C2 C 0.329752950 0.399493540 1.271646650 C3 C 0.394191420 0.512831870 0.858880070 C4 C 0.323775420 0.644743720 0.855859060 C5 C 0.381994390 0.364345500 1.162621730 C6 C 0.306892820 0.496415110 1.174749330 C7 C 0.402856550 0.271395980 1.259074290 C8 C 0.320146280 0.249339230 1.569373950 C9 C 0.372137630 0.215095450 1.459611710 C10 C 0.299546870 0.340592520 1.475179650 C11 C 0.408064060 0.659552490 0.552490640 C12 C 0.420454200 0.812396780 0.240560360 C13 C 0.356015730 0.699058450 0.653326940 C14 C 0.426431710 0.567146580 0.656347660 C15 C 0.368212760 0.847544820 0.349585270 C16 C 0.443314310 0.715475190 0.337457390 C17 C 0.347350600 0.940494310 0.253132920 C18 C 0.430060880 0.962551110 -0.057166660 C19 C 0.378069540 0.996794890 0.052595580 C20 C 0.450660300 0.871297820 0.037027630 N1 N 0.412160360 0.421059730 0.963064050 N2 N 0.338046790 0.790830620 0.549142750 O1 O 0.261570610 0.529554860 1.264755210 O2 O 0.488636560 0.682335510 0.247451880 H1 H 0.449263630 0.394382730 0.887859010 H2 H 0.283713440 0.672244730 0.938712890 H3 H 0.443004840 0.244513350 1.175061550 H4 H 0.296543760 0.204416310 1.726450810 H5 H 0.388616820 0.143561850 1.532339670 H6 H 0.259663120 0.369880550 1.554115810 H7 H 0.300943490 0.817507540 0.624347910 H8 H 0.466493680 0.539645570 0.573493830 H9 H 0.307202330 0.967377020 0.337145530 H10 H 0.453663440 1.007474080 -0.214243440 H11 H 0.361590370 1.068328570 -0.020132500 H12 H 0.490544060 0.842009820 -0.041908730 #END data_-166.424_quin_opt_19_83 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 12.8333 _cell_length_b 7.0631 _cell_length_c 16.1791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373356710 0.935549950 0.598426910 C2 C 0.381620960 0.962110660 0.444383730 C3 C 0.369066400 0.735804280 0.589664800 C4 C 0.371418200 1.016138060 0.677055220 C5 C 0.377068520 0.762253120 0.439895560 C6 C 0.379948250 1.060139310 0.524798040 C7 C 0.378785690 0.672220650 0.362173910 C8 C 0.389514010 0.978535980 0.294538650 C9 C 0.384938680 0.779742570 0.290772840 C10 C 0.387813960 1.067395300 0.370758270 C11 C 0.361018380 0.702788950 0.738720310 C12 C 0.352754060 0.676228210 0.892763510 C13 C 0.365308620 0.902534590 0.747482450 C14 C 0.362956930 0.622200790 0.660092050 C15 C 0.357306500 0.876085750 0.897251690 C16 C 0.354426880 0.578199540 0.812349230 C17 C 0.355589290 0.966118270 0.974973280 C18 C 0.344860910 0.659802920 1.042608570 C19 C 0.349436240 0.858596320 1.046374380 C20 C 0.346560960 0.570943600 0.966388940 N1 N 0.370987160 0.656825970 0.511399980 N2 N 0.363387890 0.981512850 0.825747310 O1 O 0.383749720 1.233899390 0.531220330 O2 O 0.350625230 0.404439460 0.805926940 H1 H 0.368035830 0.514448840 0.506690910 H2 H 0.374829850 1.169528580 0.680989470 H3 H 0.375280380 0.518644910 0.358848390 H4 H 0.394305460 1.060944540 0.238069690 H5 H 0.386238630 0.708840790 0.231213970 H6 H 0.391165760 1.220308740 0.376537600 H7 H 0.366339260 1.123890050 0.830456310 H8 H 0.359545270 0.468810270 0.656157800 H9 H 0.359094570 1.119693940 0.978298880 H10 H 0.340069390 0.577394330 1.099077550 H11 H 0.348136250 0.929498040 1.105933330 H12 H 0.343209190 0.418030110 0.960609670 C21 C 0.608360390 0.435549940 0.901573310 C22 C 0.600096130 0.462110680 1.055616480 C23 C 0.612650700 0.235804280 0.910335420 C24 C 0.610298910 0.516138040 0.822944990 C25 C 0.604648580 0.262253140 1.060104660 C26 C 0.601768850 0.560139310 0.975202170 C27 C 0.602931410 0.172220670 1.137826300 C28 C 0.592203090 0.478536010 1.205461570 C29 C 0.596778420 0.279742610 1.209227370 C30 C 0.593903140 0.567395320 1.129241940 C31 C 0.620698720 0.202788930 0.761279900 C32 C 0.628963050 0.176228170 0.607236700 C33 C 0.616408490 0.402534570 0.752517760 C34 C 0.618760170 0.122200780 0.839908160 C35 C 0.624410600 0.376085720 0.602748520 C36 C 0.627290230 0.078199510 0.687650980 C37 C 0.626127810 0.466118230 0.525026930 C38 C 0.636856200 0.159802870 0.457391640 C39 C 0.632280860 0.358596270 0.453625840 C40 C 0.635156150 0.070943560 0.533611270 N3 N 0.610729940 0.156825980 0.988600230 N4 N 0.618329210 0.481512820 0.674252900 O3 O 0.597967380 0.733899390 0.968779890 O4 O 0.631091870 -0.095560560 0.694073270 H13 H 0.613681270 0.014448850 0.993309300 H14 H 0.606887250 0.669528570 0.819010740 H15 H 0.606436720 0.018644930 1.141151820 H16 H 0.587411640 0.560944580 1.261930520 H17 H 0.595478470 0.208840830 1.268786240 H18 H 0.590551330 0.720308770 1.123462610 H19 H 0.615377840 0.623890030 0.669543900 H20 H 0.622171830 -0.031189740 0.843842410 H21 H 0.622622530 0.619693890 0.521701330 H22 H 0.641647720 0.077394270 0.400922660 H23 H 0.633580860 0.429497980 0.394066890 H24 H 0.638507920 -0.081969940 0.539390540 #END data_-166.421_quin_opt_5_1597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 8.0548 _cell_length_b 11.6256 _cell_length_c 24.0408 _cell_angle_alpha 96.9327 _cell_angle_beta 42.387 _cell_angle_gamma 90.1485 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239257770 1.083030000 0.768086750 C2 C 0.306848820 1.002509790 0.842853450 C3 C 0.357854960 1.180159510 0.760815660 C4 C 0.151187070 1.076519710 0.735278150 C5 C 0.423115560 1.101585930 0.833576270 C6 C 0.207753990 0.987998240 0.810233990 C7 C 0.516181710 1.113235970 0.865380890 C8 C 0.378122950 0.928894510 0.914991330 C9 C 0.493369570 1.027754830 0.905439960 C10 C 0.286471130 0.917200780 0.883853920 C11 C 0.296875220 1.261696490 0.687967890 C12 C 0.229284020 1.342216760 0.613201230 C13 C 0.178277890 1.164567040 0.695239010 C14 C 0.384946000 1.268206800 0.720776440 C15 C 0.113017280 1.243140620 0.622478410 C16 C 0.328379070 1.356728270 0.645820590 C17 C 0.019951070 1.231490560 0.590673840 C18 C 0.158009680 1.415832080 0.541063430 C19 C 0.042763060 1.316971760 0.550614800 C20 C 0.249661500 1.427525800 0.572200840 N1 N 0.444734170 1.186037180 0.793569420 N2 N 0.091398760 1.158689390 0.662485200 O1 O 0.105250350 0.902976100 0.817123010 O2 O 0.430882350 1.441750510 0.638931700 H1 H 0.528823230 1.255830240 0.787531170 H2 H 0.061569100 1.000726800 0.742205240 H3 H 0.605455830 1.189422950 0.858194100 H4 H 0.361553390 0.862625350 0.946531030 H5 H 0.565836130 1.037629660 0.929682910 H6 H 0.196223110 0.842427010 0.889847100 H7 H 0.007309760 1.088896250 0.668523470 H8 H 0.474563960 1.343999710 0.713849350 H9 H -0.069323130 1.155303660 0.597860610 H10 H 0.174579090 1.482101310 0.509523770 H11 H -0.029703570 1.307097010 0.526371830 H12 H 0.339909590 1.502299610 0.566207610 C21 C 0.294120900 0.562867930 0.188899020 C22 C 0.225691310 0.444655780 0.114424950 C23 C 0.180056280 0.663598420 0.194646820 C24 C 0.380475880 0.572928000 0.222278770 C25 C 0.113967200 0.548344030 0.122175370 C26 C 0.322677460 0.446624450 0.147747800 C27 C 0.022832080 0.543927260 0.089726940 C28 C 0.153814050 0.334671440 0.042499920 C29 C 0.043087190 0.438282380 0.050532210 C30 C 0.243559890 0.338707470 0.074272950 C31 C 0.242011270 0.781858610 0.267155810 C32 C 0.310441010 0.900070800 0.341629840 C33 C 0.356076040 0.681128160 0.261407970 C34 C 0.155656210 0.771798590 0.233776100 C35 C 0.422165120 0.796382550 0.333879420 C36 C 0.213454630 0.898102130 0.308307070 C37 C 0.513300310 0.800799270 0.366327800 C38 C 0.382318490 1.010055140 0.413554790 C39 C 0.493045340 0.906444200 0.405522490 C40 C 0.292572650 1.006019100 0.381781750 N3 N 0.094857510 0.652933600 0.161333910 N4 N 0.441274730 0.691793030 0.294720930 O3 O 0.421236150 0.358185570 0.142184630 O4 O 0.114896310 0.986541060 0.313870120 H13 H 0.013997650 0.725726280 0.166285990 H14 H 0.466609370 0.493692220 0.216523030 H15 H -0.062951170 0.623687520 0.095740450 H16 H 0.168421400 0.252525940 0.011623670 H17 H -0.027856780 0.435909840 0.025781390 H18 H 0.330336170 0.260961930 0.069446510 H19 H 0.522134520 0.619000260 0.289768840 H20 H 0.069522730 0.851034370 0.239531850 H21 H 0.599083630 0.721039100 0.360314310 H22 H 0.367711280 1.092200680 0.444431000 H23 H 0.563989380 0.908816830 0.430273340 H24 H 0.205796290 1.083764690 0.386608240 #END data_-166.402_quin_opt_14_8784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7879 _cell_length_b 7.0723 _cell_length_c 24.785 _cell_angle_alpha 90.0 _cell_angle_beta 120.2979 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078857980 0.246409720 0.181346730 C2 C 0.232063880 0.228252220 0.298075760 C3 C 0.068755000 0.046132840 0.179550290 C4 C 0.009393170 0.348890730 0.125712990 C5 C 0.217828420 0.029090070 0.293065070 C6 C 0.162555300 0.348505160 0.241830420 C7 C 0.285464070 -0.082471470 0.347624200 C8 C 0.380118380 0.201284730 0.411232010 C9 C 0.365290980 0.003382520 0.405723290 C10 C 0.313879790 0.311246540 0.357749900 C11 C -0.080326940 0.056481020 0.066298740 C12 C -0.233532780 0.074638500 -0.050430320 C13 C -0.070223900 0.256757880 0.068095160 C14 C -0.010862230 -0.046000010 0.121932430 C15 C -0.219297320 0.273800650 -0.045419630 C16 C -0.164024360 -0.045614450 0.005815000 C17 C -0.286932870 0.385362210 -0.099978720 C18 C -0.381587120 0.101605980 -0.163586550 C19 C -0.366759720 0.299508190 -0.158077830 C20 C -0.315348520 -0.008355830 -0.110104440 N1 N 0.138062110 -0.054655780 0.234977250 N2 N -0.139531110 0.357546470 0.012668160 O1 O 0.172505680 0.522382700 0.244294130 O2 O -0.173974520 -0.219492020 0.003351290 H1 H 0.129127870 -0.196938040 0.232550480 H2 H 0.019912730 0.501879240 0.129189050 H3 H 0.274405760 -0.235477430 0.343681270 H4 H 0.443021260 0.266580980 0.457070220 H5 H 0.416905700 -0.083993300 0.447453580 H6 H 0.322495610 0.464302260 0.359822780 H7 H -0.130596830 0.499828780 0.015094990 H8 H -0.021381790 -0.198988530 0.118456370 H9 H -0.275874600 0.538368120 -0.096035850 H10 H -0.444489940 0.036309710 -0.209424780 H11 H -0.418374480 0.386883970 -0.199808190 H12 H -0.323964450 -0.161411570 -0.112177360 #END data_-166.399_quin_opt_33_5322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 14.3656 _cell_length_b 15.8111 _cell_length_c 7.7935 _cell_angle_alpha 60.468 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.039645670 0.184450930 0.649997370 C2 C 0.887433420 0.198840870 0.789445340 C3 C 1.044850710 0.287434830 0.543358350 C4 C 1.110875260 0.129311870 0.632494300 C5 C 0.896799850 0.301110170 0.679220830 C6 C 0.959182370 0.134527560 0.780340950 C7 C 0.827124390 0.360877550 0.690687020 C8 C 0.740047740 0.217613150 0.919851540 C9 C 0.750041260 0.319212060 0.809631200 C10 C 0.808326070 0.158714300 0.908884860 C11 C 1.192686200 0.277218980 0.404446170 C12 C 1.344898440 0.262829060 0.264998060 C13 C 1.187481150 0.174235090 0.511085050 C14 C 1.121456680 0.332358050 0.421949220 C15 C 1.335532020 0.160559750 0.375222570 C16 C 1.273149560 0.327142360 0.274102570 C17 C 1.405207410 0.100792350 0.363756390 C18 C 1.492284060 0.244056770 0.134591730 C19 C 1.482290530 0.142457860 0.244812070 C20 C 1.424005720 0.302955620 0.145558420 N1 N 0.973850260 0.341692460 0.561427040 N2 N 1.258481670 0.119977470 0.493016340 O1 O 0.953486910 0.045157900 0.874090320 O2 O 1.278844950 0.416512030 0.180352940 H1 H 0.979132170 0.414813040 0.484453270 H2 H 1.104141680 0.050734050 0.716608210 H3 H 0.834441790 0.439441680 0.605886620 H4 H 0.679261040 0.185995390 1.012406100 H5 H 0.696791230 0.365980280 0.817375480 H6 H 0.803443430 0.080043050 0.991303160 H7 H 1.253199700 0.046856870 0.569990260 H8 H 1.128190260 0.410935870 0.337835310 H9 H 1.397890080 0.022228250 0.448556640 H10 H 1.553070760 0.275674540 0.042037040 H11 H 1.535540630 0.095689660 0.237067650 H12 H 1.428888440 0.381626880 0.063140100 C21 C 0.192686250 0.777218990 0.287869720 C22 C 0.344898460 0.762829050 0.456097630 C23 C 0.187481090 0.674235090 0.387198550 C24 C 0.121456730 0.832358040 0.160088500 C25 C 0.335531920 0.660559750 0.550411770 C26 C 0.273149590 0.827142350 0.318366580 C27 C 0.405207310 0.600792370 0.681412770 C28 C 0.492284110 0.744056770 0.624048460 C29 C 0.482290470 0.642457870 0.717025970 C30 C 0.424005850 0.802955620 0.495284020 C31 C 0.039645630 0.684450930 0.227854630 C32 C -0.112566580 0.698840860 0.059626610 C33 C 0.044850790 0.787434820 0.128525680 C34 C 0.110875080 0.629311870 0.355635870 C35 C -0.103200040 0.801110160 -0.034687530 C36 C -0.040817780 0.634527550 0.197357790 C37 C -0.172875360 0.860877560 -0.165688550 C38 C -0.259952160 0.717613140 -0.108324350 C39 C -0.249958520 0.819212050 -0.201301860 C40 C -0.191673900 0.658714300 0.020440080 N3 N 0.258481470 0.619977460 0.513782560 N4 N -0.026149660 0.841692440 0.001941690 O3 O 0.278845160 0.916512010 0.233376590 O4 O -0.046513280 0.545157890 0.282347530 H13 H 0.253199480 0.546856880 0.583049980 H14 H 0.128190400 0.910935860 0.087046740 H15 H 0.397889820 0.522228250 0.753740660 H16 H 0.553070840 0.775674530 0.653367500 H17 H 0.535540450 0.595689650 0.818306730 H18 H 0.428888580 0.881626870 0.420359780 H19 H -0.020867610 0.914813040 -0.067325630 H20 H 0.104141410 0.550734050 0.428677630 H21 H -0.165557940 0.939441660 -0.238016550 H22 H -0.320738890 0.685995370 -0.137643510 H23 H -0.303208560 0.865980240 -0.302582720 H24 H -0.196556700 0.580043030 0.095364340 #END data_-166.397_quin_opt_2_9872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.5888 _cell_length_b 7.0714 _cell_length_c 11.4143 _cell_angle_alpha 74.5642 _cell_angle_beta 97.1023 _cell_angle_gamma 146.1185 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056889900 0.110929040 0.309286590 C2 C -0.100178190 -0.166544730 0.154134890 C3 C 0.056986880 -0.091610920 0.314498810 C4 C 0.132891690 0.340056740 0.381865910 C5 C -0.095800100 -0.360926530 0.163651640 C6 C -0.023211270 0.082122770 0.227328180 C7 C -0.170412580 -0.596921180 0.092590500 C8 C -0.252465100 -0.444996490 0.003798080 C9 C -0.247416310 -0.637004980 0.013970660 C10 C -0.179350090 -0.213111070 0.073473260 C11 C 0.209421980 0.170398520 0.465026220 C12 C 0.366490020 0.447872150 0.620178000 C13 C 0.209324950 0.372938340 0.459814080 C14 C 0.133420270 -0.058729030 0.392446920 C15 C 0.362111930 0.642253940 0.610661250 C16 C 0.289523230 0.199204940 0.546984640 C17 C 0.436724320 0.878248440 0.681722370 C18 C 0.518776790 0.726323610 0.770514880 C19 C 0.513728000 0.918332100 0.760342300 C20 C 0.445661790 0.494438190 0.700839700 N1 N -0.018757980 -0.318627410 0.242203430 N2 N 0.285069900 0.599954970 0.532109490 O1 O -0.024499800 0.255985060 0.221590940 O2 O 0.290811580 0.025342210 0.552722040 H1 H -0.016947090 -0.459520600 0.247280960 H2 H 0.129967550 0.490058070 0.375101970 H3 H -0.166924570 -0.746049850 0.100027020 H4 H -0.313260020 -0.479167450 -0.058185220 H5 H -0.304477060 -0.819547680 -0.040377690 H6 H -0.180341950 -0.059825360 0.068539660 H7 H 0.283258960 0.740848160 0.527031850 H8 H 0.136344420 -0.208730360 0.399210860 H9 H 0.433236360 1.027377110 0.674285960 H10 H 0.579571670 0.760494410 0.832498270 H11 H 0.570788800 1.100874790 0.814690770 H12 H 0.446653740 0.341152620 0.705773330 #END data_-166.396_quin_opt_9_2436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.8314 _cell_length_b 13.0643 _cell_length_c 7.0668 _cell_angle_alpha 90.0 _cell_angle_beta 53.9243 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308648850 1.124972650 0.374799070 C2 C 0.152783040 1.124942640 0.650501090 C3 C 0.311120320 1.125022160 0.571435730 C4 C 0.382902190 1.124912080 0.149423440 C5 C 0.159545480 1.125039540 0.838926810 C6 C 0.227845750 1.124934960 0.405971380 C7 C 0.086731090 1.125056570 1.071030370 C8 C 0.001692440 1.124840690 0.927150950 C9 C 0.009119270 1.124949440 1.113215120 C10 C 0.073068760 1.124852740 0.699023590 C11 C 0.462347210 1.124933750 0.311236120 C12 C 0.618213050 1.124963840 0.035534080 C13 C 0.459875770 1.124884310 0.114599440 C14 C 0.388093920 1.124994300 0.536611690 C15 C 0.611450610 1.124866930 -0.152891640 C16 C 0.543150370 1.124971410 0.280063760 C17 C 0.684264940 1.124849940 -0.384995140 C18 C 0.769303620 1.125065890 -0.241115750 C19 C 0.761876790 1.124957140 -0.427179920 C20 C 0.697927300 1.125053840 -0.012988390 N1 N 0.237141910 1.125119470 0.794657340 N2 N 0.533854240 1.124786970 -0.108622230 O1 O 0.224492990 1.124882080 0.237249390 O2 O 0.546503130 1.125024470 0.448785750 H1 H 0.240436820 1.124975600 0.931828590 H2 H 0.378204700 1.124894730 0.003855230 H3 H 0.092051130 1.125132010 1.215581790 H4 H -0.059539960 1.124769010 0.962875960 H5 H -0.046572610 1.124934320 1.292794560 H6 H 0.070245610 1.124793730 0.550295630 H7 H 0.530559250 1.124930810 -0.245793400 H8 H 0.392791420 1.125011640 0.682179910 H9 H 0.678944990 1.124774530 -0.529546660 H10 H 0.830536050 1.125137640 -0.276840790 H11 H 0.817568760 1.124972290 -0.606759450 H12 H 0.700750510 1.125112810 0.135739510 #END data_-166.374_quin_opt_19_5836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 13.4499 _cell_length_b 7.9542 _cell_length_c 16.4389 _cell_angle_alpha 123.3279 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389440140 0.273074420 0.747730320 C2 C 0.393245710 0.274566820 0.900268640 C3 C 0.287594960 0.328077280 0.765983760 C4 C 0.435255930 0.246720260 0.665417440 C5 C 0.291598450 0.329269900 0.914235610 C6 C 0.448001560 0.243244960 0.815312650 C7 C 0.241063390 0.358236380 0.996116870 C8 C 0.392196420 0.278727970 1.049137240 C9 C 0.291130670 0.333077120 1.062326010 C10 C 0.442033950 0.250112320 0.968796220 C11 C 0.280237620 0.328853420 0.618795150 C12 C 0.276432030 0.327360900 0.466256770 C13 C 0.382082770 0.273850450 0.600541650 C14 C 0.234421830 0.355207660 0.701108000 C15 C 0.378079280 0.272657820 0.452289810 C16 C 0.221676190 0.358682960 0.551212790 C17 C 0.428614360 0.243691260 0.370408580 C18 C 0.277481300 0.323199550 0.317388150 C19 C 0.378547050 0.268850400 0.304199370 C20 C 0.227643760 0.351815200 0.397729160 N1 N 0.242607660 0.353901830 0.847837610 N2 N 0.427070070 0.248025970 0.518687770 O1 O 0.536524860 0.195483810 0.800636980 O2 O 0.133152850 0.406443790 0.565888380 H1 H 0.170161340 0.393357430 0.859408720 H2 H 0.513284420 0.204600860 0.654179060 H3 H 0.162962450 0.400262850 1.006725830 H4 H 0.430457200 0.259523930 1.101618570 H5 H 0.251445310 0.355849190 1.125178340 H6 H 0.519948390 0.208097470 0.955760460 H7 H 0.499516430 0.208570420 0.507116750 H8 H 0.156393340 0.397327060 0.712346380 H9 H 0.506715260 0.201664750 0.359799530 H10 H 0.239220490 0.342403470 0.264906760 H11 H 0.418232370 0.246078280 0.241346950 H12 H 0.149729320 0.393830130 0.410764890 C21 C 0.514545310 0.727132850 0.752328530 C22 C 0.510723570 0.725756610 0.599821180 C23 C 0.616364450 0.671938290 0.734010730 C24 C 0.468775560 0.753717760 0.834708230 C25 C 0.612321910 0.670681770 0.585742700 C26 C 0.455987550 0.757108570 0.684792650 C27 C 0.662832970 0.641649770 0.503837260 C28 C 0.511793600 0.721984610 0.451054430 C29 C 0.612804640 0.667218720 0.437742430 C30 C 0.461965200 0.750555320 0.531390580 C31 C 0.623796310 0.671495730 0.881285750 C32 C 0.627618050 0.672871840 1.033793090 C33 C 0.521977170 0.726690150 0.899603540 C34 C 0.669566090 0.644910880 0.798906110 C35 C 0.526019710 0.727946680 1.047871570 C36 C 0.682354100 0.641520070 0.948821690 C37 C 0.475508620 0.756978610 1.129776940 C38 C 0.626547990 0.676643640 1.182559760 C39 C 0.525536950 0.731409530 1.195871760 C40 C 0.676376390 0.648072930 1.102223620 N3 N 0.661287390 0.645743500 0.652053620 N4 N 0.477054260 0.752885010 0.981560720 O3 O 0.367491580 0.805073790 0.699534080 O4 O 0.770850030 0.593554520 0.934080190 H13 H 0.733805230 0.606831760 0.640615000 H14 H 0.390756140 0.795905860 0.845975430 H15 H 0.740895850 0.599333910 0.493141640 H16 H 0.473557100 0.741463060 0.398650330 H17 H 0.652485720 0.644503390 0.374899480 H18 H 0.384081080 0.792797100 0.544496610 H19 H 0.404536400 0.791796820 0.992999280 H20 H 0.747585510 0.602722780 0.787638910 H21 H 0.397445770 0.799294400 1.140472630 H22 H 0.664784480 0.657165050 1.234963860 H23 H 0.485855890 0.754124780 1.258714780 H24 H 0.754260530 0.605831210 1.089117650 #END data_-166.374_quin_opt_19_624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,-y,1/2+z _cell_length_a 8.1716 _cell_length_b 11.9167 _cell_length_c 23.0359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 140.5314 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391200280 0.432507380 0.660387810 C2 C 0.234718550 0.493442550 0.731214470 C3 C 0.344287780 0.485562220 0.615010390 C4 C 0.488975470 0.378291260 0.647351850 C5 C 0.192157110 0.544577070 0.684021360 C6 C 0.337527540 0.434054340 0.721709440 C7 C 0.093655830 0.600797720 0.694364330 C8 C 0.080898440 0.555157750 0.797806990 C9 C 0.039267410 0.605694180 0.750572510 C10 C 0.177536020 0.499837150 0.787800540 C11 C 0.494598700 0.428595570 0.544691650 C12 C 0.651080300 0.367660280 0.473864970 C13 C 0.541511070 0.375540610 0.590069060 C14 C 0.396823640 0.482811730 0.557727580 C15 C 0.693641740 0.316525760 0.521058090 C16 C 0.548271570 0.427048650 0.483369990 C17 C 0.792142890 0.260305060 0.510715140 C18 C 0.804900140 0.305944920 0.407272460 C19 C 0.846531180 0.255408490 0.454506940 C20 C 0.708262560 0.361265520 0.417278910 N1 N 0.247111550 0.539162400 0.628286580 N2 N 0.638687430 0.321940480 0.576792830 O1 O 0.377101430 0.388442830 0.761685320 O2 O 0.508697280 0.472659890 0.443394100 H1 H 0.215700490 0.576596960 0.595316020 H2 H 0.522022240 0.338738840 0.683363220 H3 H 0.061077550 0.640035240 0.658048350 H4 H 0.037359300 0.559657530 0.841614310 H5 H -0.036509060 0.649293410 0.758032280 H6 H 0.212524830 0.459662170 0.822928200 H7 H 0.670098490 0.284505990 0.609763440 H8 H 0.363776870 0.522364150 0.521716210 H9 H 0.824721160 0.221067470 0.547031060 H10 H 0.848439150 0.301445030 0.363465120 H11 H 0.922307640 0.211809190 0.447047120 H12 H 0.673273890 0.401440550 0.382151220 C21 C -0.108285240 0.932870970 0.259297440 C22 C -0.264794640 0.993796590 0.188476660 C23 C -0.155329530 0.985828170 0.304680730 C24 C -0.010678330 0.878536300 0.272333400 C25 C -0.307267850 1.044985900 0.235670440 C26 C -0.161874750 0.934484040 0.197975000 C27 C -0.405822620 1.101170840 0.225332640 C28 C -0.418999790 1.055253670 0.121898190 C29 C -0.460485440 1.105884550 0.169131980 C30 C -0.322174030 1.000062290 0.131896450 C31 C -0.005555530 0.928479350 0.375006810 C32 C 0.150954060 0.867553840 0.445827600 C33 C 0.041488950 0.875522250 0.329623530 C34 C -0.103162480 0.982813950 0.361970880 C35 C 0.193427270 0.816364520 0.398633830 C36 C 0.048033950 0.926866210 0.436329290 C37 C 0.291982080 0.760179660 0.408971590 C38 C 0.305159430 0.806096930 0.512406050 C39 C 0.346645070 0.755466050 0.465172260 C40 C 0.208333670 0.861288310 0.502407800 N3 N -0.252162620 1.039668280 0.291400500 N4 N 0.138322000 0.821682080 0.342903800 O3 O -0.122231710 0.888925970 0.157995110 O4 O 0.008391300 0.972424560 0.476309170 H13 H -0.284507580 1.076450270 0.324394450 H14 H 0.022567680 0.839127050 0.236315380 H15 H -0.438328560 1.140453620 0.261649020 H16 H -0.462699670 1.059647870 0.078095570 H17 H -0.536438380 1.149362340 0.161679320 H18 H -0.287182820 0.959893760 0.096766590 H19 H 0.170666810 0.784900050 0.309909800 H20 H -0.136408480 1.022223200 0.397988910 H21 H 0.324488160 0.720896910 0.372655260 H22 H 0.348859490 0.801702840 0.556208690 H23 H 0.422598150 0.711988300 0.472624980 H24 H 0.173342420 0.901456770 0.537537690 #END data_-166.363_quin_opt_5_10927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.8023 _cell_length_b 16.3281 _cell_length_c 7.0582 _cell_angle_alpha 90.0 _cell_angle_beta 124.6087 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122636930 0.778841030 1.371222970 C2 C 0.122465930 0.931796300 1.350674010 C3 C 0.128742980 0.785845390 1.579058790 C4 C 0.119811120 0.701563090 1.283876690 C5 C 0.128604680 0.934560590 1.558489370 C6 C 0.119160130 0.852892600 1.245205690 C7 C 0.131667410 1.010861560 1.655544470 C8 C 0.122510050 1.080506370 1.340364830 C9 C 0.128625550 1.082563000 1.547057140 C10 C 0.119518320 1.005683750 1.244632970 C11 C 0.129010790 0.637784970 1.606389150 C12 C 0.129181860 0.484829680 1.626938220 C13 C 0.122904810 0.630780590 1.398553440 C14 C 0.131836560 0.715062860 1.693735430 C15 C 0.123043110 0.482065390 1.419122860 C16 C 0.132487560 0.563733360 1.732406430 C17 C 0.119980410 0.405764470 1.322067760 C18 C 0.129137850 0.336119630 1.637247500 C19 C 0.123022340 0.334063010 1.430555200 C20 C 0.132129570 0.410942250 1.732979360 N1 N 0.131555640 0.862775230 1.664763140 N2 N 0.120092110 0.553850700 1.312849090 O1 O 0.113843710 0.847989500 1.064450660 O2 O 0.137804150 0.568636450 1.913161680 H1 H 0.135721320 0.866250570 1.812611990 H2 H 0.115154860 0.698954160 1.124427540 H3 H 0.136385050 1.012863420 1.815230780 H4 H 0.120196610 1.137190320 1.257309400 H5 H 0.131001760 1.141018080 1.623378030 H6 H 0.114826660 1.001242860 1.085542320 H7 H 0.115926400 0.550375440 1.165000130 H8 H 0.136492830 0.717671790 1.853184580 H9 H 0.115262810 0.403762530 1.162381560 H10 H 0.131451360 0.279435660 1.720303040 H11 H 0.120646170 0.275607850 1.354234410 H12 H 0.136821200 0.415383090 1.892070020 #END data_-166.363_quin_opt_5_4386__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 31.3278 _cell_length_b 16.3759 _cell_length_c 5.1512 _cell_angle_alpha 131.115 _cell_angle_beta 63.0365 _cell_angle_gamma 134.2145 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283251700 0.538036660 0.325326340 C2 C 0.288329000 0.701074210 0.343312550 C3 C 0.337566940 0.647124230 0.514930970 C4 C 0.255401590 0.408115070 0.227776400 C5 C 0.342322570 0.805337730 0.531969990 C6 C 0.255639630 0.560471430 0.229091380 C7 C 0.372648960 0.938896840 0.637981470 C8 C 0.295815330 0.864321080 0.369406230 C9 C 0.349462660 0.967232930 0.556900840 C10 C 0.265914830 0.733067810 0.264997450 C11 C 0.334650820 0.492969190 0.504029850 C12 C 0.329573510 0.329931640 0.486043850 C13 C 0.280335570 0.383881620 0.314425420 C14 C 0.362500950 0.622890740 0.601579700 C15 C 0.275579940 0.225668120 0.297386400 C16 C 0.362262910 0.470534380 0.600264730 C17 C 0.245253530 0.092109060 0.191375010 C18 C 0.322087140 0.166684810 0.459950460 C19 C 0.268439820 0.063772960 0.272455850 C20 C 0.351987650 0.297938090 0.564359240 N1 N 0.364945780 0.775839110 0.610980460 N2 N 0.252956750 0.255166700 0.218375860 O1 O 0.208488220 0.466946090 0.064458650 O2 O 0.409414270 0.564059760 0.764897960 H1 H 0.403589420 0.851802080 0.745173460 H2 H 0.213906910 0.327544350 0.083013330 H3 H 0.414128990 1.018874790 0.782919270 H4 H 0.278179820 0.888036750 0.307780250 H5 H 0.373222510 1.070521610 0.639842930 H6 H 0.224413710 0.650614620 0.120044070 H7 H 0.214313100 0.179203780 0.084182720 H8 H 0.403995630 0.703461460 0.746342770 H9 H 0.203773510 0.012131060 0.046437340 H10 H 0.339722640 0.142969140 0.521576650 H11 H 0.244679970 -0.039515760 0.189513900 H12 H 0.393488780 0.380391230 0.709312550 C21 C 0.029309600 1.132338350 -2.694594290 C22 C 0.026059620 0.970738830 -2.717126030 C23 C 0.083509530 1.238108870 -2.505118550 C24 C 0.005511350 1.161051230 -2.772182110 C25 C 0.080195700 1.080630760 -2.527748410 C26 C -0.002478870 0.991180680 -2.811435020 C27 C 0.106508260 1.058179640 -2.441095410 C28 C 0.025417530 0.818927690 -2.729912720 C29 C 0.079251450 0.928897090 -2.541589750 C30 C -0.000530490 0.840617990 -2.815509210 C31 C 0.088592870 1.398667470 -2.476049240 C32 C 0.091842880 1.560267020 -2.453517680 C33 C 0.034392970 1.292896970 -2.665525140 C34 C 0.112391120 1.369954670 -2.398461270 C35 C 0.037706800 1.450375090 -2.642895290 C36 C 0.120381340 1.539825210 -2.359208370 C37 C 0.011394240 1.472826130 -2.729548440 C38 C 0.092485000 1.712078100 -2.440731300 C39 C 0.038651080 1.602108700 -2.629054270 C40 C 0.118433010 1.690387800 -2.355134800 N3 N 0.106875310 1.208817890 -2.429166640 N4 N 0.011027190 1.322188030 -2.741476920 O3 O -0.049600220 0.898030650 -2.976213630 O4 O 0.167502750 1.632975220 -2.194430240 H13 H 0.145412270 1.285690530 -2.293633860 H14 H -0.036032380 1.077168360 -2.917697180 H15 H 0.148104990 1.142740560 -2.295577540 H16 H 0.004574840 0.718181420 -2.806935090 H17 H 0.099921770 0.912786190 -2.473297040 H18 H -0.042005740 0.758766130 -2.960485970 H19 H -0.027509800 1.245315280 -2.877009670 H20 H 0.153934860 1.453837530 -2.252946210 H21 H -0.030202460 1.388265310 -2.875066340 H22 H 0.113327710 1.812824390 -2.363709090 H23 H 0.017980790 1.618219710 -2.697347000 H24 H 0.159908270 1.772239740 -2.210157900 #END data_-166.318_quin_opt_18_10990 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 6.7249 _cell_length_b 32.3418 _cell_length_c 7.0959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601338180 0.404355360 0.511575830 C2 C 0.601252400 0.481678800 0.520550850 C3 C 0.601349510 0.406495150 0.311838200 C4 C 0.601475290 0.365944460 0.600672450 C5 C 0.601175300 0.481679480 0.321182610 C6 C 0.601278190 0.442569620 0.627198670 C7 C 0.601128990 0.519531800 0.222795150 C8 C 0.601315680 0.556790620 0.519922550 C9 C 0.601215570 0.556441840 0.321694050 C10 C 0.601304920 0.519675690 0.616970380 C11 C 0.601664900 0.331595230 0.295884830 C12 C 0.601750550 0.254271770 0.286909790 C13 C 0.601653440 0.329455430 0.495622430 C14 C 0.601527860 0.370006100 0.206788170 C15 C 0.601827650 0.254271100 0.486278030 C16 C 0.601724960 0.293380940 0.180261960 C17 C 0.601873890 0.216418800 0.584665530 C18 C 0.601687070 0.179159960 0.287538100 C19 C 0.601787180 0.179508750 0.485766600 C20 C 0.601697820 0.216274900 0.190490280 N1 N 0.601140440 0.444741720 0.224381710 N2 N 0.601862580 0.291208830 0.583078890 O1 O 0.601286400 0.441308360 0.800816530 O2 O 0.601716420 0.294642200 0.006644090 H1 H 0.601497850 0.445501680 0.082197930 H2 H 0.601424080 0.365698180 0.753738600 H3 H 0.601067950 0.519470650 0.069609300 H4 H 0.601360320 0.585951970 0.595523660 H5 H 0.601235900 0.585427510 0.244401480 H6 H 0.601336470 0.518502180 0.769774060 H7 H 0.601505230 0.290448910 0.725262730 H8 H 0.601579070 0.370252380 0.053722020 H9 H 0.601934870 0.216479910 0.737851320 H10 H 0.601642290 0.149998610 0.211936960 H11 H 0.601766790 0.150523030 0.563059110 H12 H 0.601666340 0.217448380 0.037686550 C21 C 1.601119610 0.904355350 0.488424180 C22 C 1.601205400 0.981678800 0.479449160 C23 C 1.601108280 0.906495140 0.688161810 C24 C 1.600982510 0.865944470 0.399327560 C25 C 1.601282490 0.981679470 0.678817400 C26 C 1.601179600 0.942569620 0.372801350 C27 C 1.601328800 1.019531800 0.777204860 C28 C 1.601142110 1.056790620 0.480077450 C29 C 1.601242230 1.056441830 0.678305960 C30 C 1.601152870 1.019675690 0.383029630 C31 C 1.600792890 0.831595230 0.704115180 C32 C 1.600707230 0.754271770 0.713090230 C33 C 1.600804360 0.829455430 0.504377580 C34 C 1.600929930 0.870006090 0.793211840 C35 C 1.600630140 0.754271100 0.513721990 C36 C 1.600732830 0.793380940 0.819738060 C37 C 1.600583900 0.716418800 0.415334490 C38 C 1.600770720 0.679159960 0.712461920 C39 C 1.600670610 0.679508750 0.514233420 C40 C 1.600759960 0.716274890 0.809509740 N3 N 1.601317350 0.944741710 0.775618300 N4 N 1.600595210 0.791208830 0.416921130 O3 O 1.601171400 0.941308360 0.199183480 O4 O 1.600741370 0.794642190 0.993355930 H13 H 1.600959940 0.945501670 0.917802080 H14 H 1.601033720 0.865698190 0.246261410 H15 H 1.601389850 1.019470640 0.930390710 H16 H 1.601097470 1.085951970 0.404476340 H17 H 1.601221900 1.085427510 0.755598530 H18 H 1.601121320 1.018502180 0.230225950 H19 H 1.600952560 0.790448910 0.274737280 H20 H 1.600878720 0.870252370 0.946277990 H21 H 1.600522920 0.716479910 0.262148700 H22 H 1.600815490 0.649998600 0.788063060 H23 H 1.600691000 0.650523040 0.436940910 H24 H 1.600791440 0.717448370 0.962313470 #END data_-166.317_quin_opt_60_18724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,+z 8 +x,-y,1/2+z _cell_length_a 7.0652 _cell_length_b 32.5647 _cell_length_c 13.1048 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.932439310 0.887222270 0.123216360 C2 C 0.921181000 0.810442730 0.122399420 C3 C 0.731613640 0.887589460 0.124354340 C4 C 1.031835020 0.924197140 0.123131020 C5 C 0.721285190 0.812926370 0.123509850 C6 C 1.038356090 0.847891370 0.122162240 C7 C 0.612721320 0.776621010 0.123700580 C8 C 0.900874850 0.735975580 0.121735000 C9 C 0.702213110 0.738791540 0.122830300 C10 C 1.007901800 0.771566540 0.121515840 C11 C 0.735242570 0.962052770 0.125306750 C12 C 0.746500860 1.038832320 0.126123620 C13 C 0.936068210 0.961685600 0.124168700 C14 C 0.635846820 0.925077920 0.125392120 C15 C 0.946396670 1.036348680 0.125013190 C16 C 0.629325760 1.001383690 0.126360900 C17 C 1.054960570 1.072654010 0.124822420 C18 C 0.766807020 1.113299460 0.126787940 C19 C 0.965468760 1.110483500 0.125692640 C20 C 0.659780070 1.077708500 0.127007100 N1 N 0.633904730 0.850757140 0.124394830 N2 N 1.033777100 0.998517940 0.124128250 O1 O 1.212763050 0.846978560 0.121176760 O2 O 0.454918790 1.002296510 0.127346220 H1 H 0.491149830 0.851774990 0.125391280 H2 H 1.185369500 0.922534090 0.122224130 H3 H 0.459146250 0.778590480 0.124553430 H4 H 0.969036790 0.706119440 0.121049860 H5 H 0.617123290 0.711014740 0.123016240 H6 H 1.161416840 0.770826050 0.120661570 H7 H 1.176532050 0.997500050 0.123131830 H8 H 0.482312350 0.926740970 0.126299020 H9 H 1.208535590 1.070684580 0.123969540 H10 H 0.698645050 1.143155610 0.127473010 H11 H 1.050558530 1.138260340 0.125506670 H12 H 0.506264990 1.078449010 0.127861400 #END data_-166.293_quin_opt_15_2362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 59.1912 _cell_length_b 3.8373 _cell_length_c 29.6006 _cell_angle_alpha 90.0 _cell_angle_beta 26.1271 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380692910 1.168595570 0.986385890 C2 C 0.403373810 1.459514510 1.018611220 C3 C 0.433808290 1.115772890 0.883055480 C4 C 0.344870590 1.052400930 1.019146780 C5 C 0.455700770 1.398971960 0.914699470 C6 C 0.362720360 1.346231030 1.060255750 C7 C 0.493779550 1.510118420 0.876909270 C8 C 0.427857220 1.739041940 1.045062750 C9 C 0.479772190 1.677579910 0.941617450 C10 C 0.390369510 1.630323070 1.082410220 C11 C 0.413740680 0.831404190 0.848086800 C12 C 0.391059780 0.540485400 0.815861440 C13 C 0.360625300 0.884227020 0.951417180 C14 C 0.449563000 0.947598620 0.815325900 C15 C 0.338732820 0.601027950 0.919773190 C16 C 0.431713230 0.653768510 0.774216930 C17 C 0.300654040 0.489881700 0.957563420 C18 C 0.366576380 0.260958330 0.789409900 C19 C 0.314661400 0.322420370 0.892855200 C20 C 0.404064080 0.369677200 0.752062430 N1 N 0.469147860 1.231965670 0.851081490 N2 N 0.325285740 0.768034030 0.983391160 O1 O 0.316744520 1.394348560 1.150289330 O2 O 0.477689080 0.605651500 0.684183300 H1 H 0.506706640 1.190980470 0.777298590 H2 H 0.304618080 1.098137900 1.098823770 H3 H 0.533965360 1.463373220 0.797045800 H4 H 0.417456260 1.870612680 1.094861980 H5 H 0.509442810 1.762010970 0.911669420 H6 H 0.349884630 1.672398050 1.161630660 H7 H 0.287726950 0.809019310 1.057174110 H8 H 0.489815510 0.901861650 0.735648910 H9 H 0.260468240 0.536626840 1.037426830 H10 H 0.376977340 0.129387740 0.739610630 H11 H 0.284990790 0.237989230 0.922803180 H12 H 0.444548970 0.327602010 0.672841970 C21 C 0.158035930 -0.249390830 0.351362590 C22 C 0.129884900 -0.393316010 0.323293030 C23 C 0.110790940 -0.384882170 0.452269100 C24 C 0.193768070 -0.116534630 0.317720620 C25 C 0.083552490 -0.524275470 0.424677720 C26 C 0.169956170 -0.247389270 0.280958580 C27 C 0.045889660 -0.662301060 0.463197940 C28 C 0.100383030 -0.539502580 0.300753350 C29 C 0.054449580 -0.668998380 0.401668810 C30 C 0.137440210 -0.403697280 0.262699850 C31 C 0.136397710 -0.250609860 0.483109960 C32 C 0.164548730 -0.106684470 0.511179560 C33 C 0.183642690 -0.115118310 0.382203490 C34 C 0.100665580 -0.383466150 0.516751940 C35 C 0.210881140 0.024274990 0.409794870 C36 C 0.124477480 -0.252611510 0.553513980 C37 C 0.248543960 0.162300670 0.371274630 C38 C 0.194050580 0.039502410 0.533719260 C39 C 0.239984020 0.168998210 0.432803800 C40 C 0.156993390 -0.096302890 0.571772760 N3 N 0.075496420 -0.516227080 0.485139560 N4 N 0.218937220 0.016226520 0.349333040 O3 O 0.210790810 -0.130806000 0.193062410 O4 O 0.083642810 -0.369194250 0.641410220 H13 H 0.042200720 -0.611751310 0.557141860 H14 H 0.229424310 -0.015337840 0.239975780 H15 H 0.010313780 -0.762802110 0.541116580 H16 H 0.106554250 -0.546423230 0.253434630 H17 H 0.025161510 -0.776064200 0.432148650 H18 H 0.173406790 -0.301006150 0.185356210 H19 H 0.252232920 0.111750610 0.277330690 H20 H 0.065009340 -0.484662940 0.594496780 H21 H 0.284119840 0.262801850 0.293356050 H22 H 0.187879340 0.046423280 0.581038020 H23 H 0.269272090 0.276064160 0.402324020 H24 H 0.121026820 -0.198994100 0.649116420 #END data_-166.292_quin_opt_20_25625 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 13.5351 _cell_length_b 16.4406 _cell_length_c 13.9574 _cell_angle_alpha 75.8873 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165840570 0.312578330 0.802328240 C2 C 0.162172250 0.465168290 0.800047330 C3 C 0.146911230 0.334577610 0.699223600 C4 C 0.176519940 0.228464870 0.851655890 C5 C 0.143358200 0.482889020 0.697332170 C6 C 0.174490570 0.378106680 0.858490410 C7 C 0.131880500 0.566722580 0.643259330 C8 C 0.157800240 0.614228380 0.793002780 C9 C 0.139102490 0.631153970 0.690908170 C10 C 0.169081250 0.531975230 0.846324580 C11 C 0.149894370 0.187421460 0.697671760 C12 C 0.153562630 0.034831480 0.699952680 C13 C 0.168823640 0.165422160 0.800776400 C14 C 0.139215040 0.271534870 0.648344090 C15 C 0.172376670 0.017110750 0.802667830 C16 C 0.141244410 0.121893070 0.641509560 C17 C 0.183854350 -0.066722770 0.856740690 C18 C 0.157934540 -0.114228600 0.706997250 C19 C 0.176632290 -0.131154190 0.809091860 C20 C 0.146653530 -0.031975450 0.653675450 N1 N 0.136360670 0.418217470 0.650762150 N2 N 0.179374240 0.081782250 0.849237820 O1 O 0.190918710 0.360172400 0.948056880 O2 O 0.124816100 0.139827340 0.551943120 H1 H 0.123100610 0.432372540 0.577403750 H2 H 0.190924800 0.214369330 0.930547930 H3 H 0.117427290 0.580216030 0.564343170 H4 H 0.163255680 0.665358160 0.829344220 H5 H 0.130156810 0.695525000 0.648490930 H6 H 0.183555450 0.516065750 0.925156860 H7 H 0.192634340 0.067627250 0.922596260 H8 H 0.124810170 0.285630420 0.569452050 H9 H 0.198307520 -0.080216300 0.935656830 H10 H 0.152479030 -0.165358400 0.670655810 H11 H 0.185577930 -0.195525290 0.851509070 H12 H 0.132179360 -0.016066010 0.574843140 C21 C 0.391360030 0.569855400 0.670875930 C22 C 0.378508470 0.725743910 0.610121450 C23 C 0.411301930 0.580907570 0.766710340 C24 C 0.388199690 0.489262460 0.655447720 C25 C 0.398787350 0.732464650 0.707326210 C26 C 0.373728540 0.643151480 0.586632940 C27 C 0.402933370 0.812240410 0.727701090 C28 C 0.366902130 0.877485450 0.555677010 C29 C 0.387130650 0.883462380 0.652578450 C30 C 0.362805620 0.799245540 0.535411980 C31 C 0.424374760 0.430144650 0.829124040 C32 C 0.437226380 0.274256110 0.889878530 C33 C 0.404432930 0.419092450 0.733289630 C34 C 0.427535070 0.510737530 0.844552290 C35 C 0.416947500 0.267535380 0.792673770 C36 C 0.442006220 0.356848520 0.913367070 C37 C 0.412801520 0.187759660 0.772298840 C38 C 0.448832820 0.122514600 0.944322930 C39 C 0.428604310 0.116537670 0.847421480 C40 C 0.452929330 0.200754510 0.964587950 N3 N 0.414356210 0.661114870 0.781451310 N4 N 0.401378620 0.338885100 0.718548710 O3 O 0.356292890 0.634753570 0.502896200 O4 O 0.459442030 0.365246430 0.997103780 H13 H 0.428500270 0.667433150 0.850263160 H14 H 0.372722240 0.483608530 0.580986150 H15 H 0.418525210 0.817279800 0.802433760 H16 H 0.354685930 0.933841410 0.497559120 H17 H 0.390476500 0.944615780 0.669137980 H18 H 0.347458250 0.791725720 0.461762750 H19 H 0.387234520 0.332566900 0.649736810 H20 H 0.443012520 0.516391460 0.919013860 H21 H 0.397209720 0.182720200 0.697566220 H22 H 0.461049090 0.066158610 1.002440830 H23 H 0.425258490 0.055384190 0.830862010 H24 H 0.468276680 0.208274270 1.038237240 #END data_-166.292_quin_opt_20_21842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 13.7575 _cell_length_b 16.3068 _cell_length_c 14.1653 _cell_angle_alpha 80.8387 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375031330 1.071064870 0.794329180 C2 C 0.375013720 1.226113460 0.777605990 C3 C 0.374786240 1.078951750 0.693111710 C4 C 0.375203830 0.992361210 0.849770240 C5 C 0.374725510 1.229699900 0.677162450 C6 C 0.375153750 1.145692530 0.842081480 C7 C 0.374585620 1.307449430 0.617193940 C8 C 0.375056540 1.376895400 0.756652040 C9 C 0.374758440 1.379759870 0.656878760 C10 C 0.375166970 1.300650110 0.815743090 C11 C 0.374907720 0.928893350 0.705653010 C12 C 0.374925260 0.773844730 0.722376190 C13 C 0.375152750 0.921006440 0.806870470 C14 C 0.374735250 1.007596960 0.650211930 C15 C 0.375213480 0.770258290 0.822819730 C16 C 0.374785330 0.854265640 0.657900700 C17 C 0.375353330 0.692508810 0.882788250 C18 C 0.374882350 0.623062810 0.743330150 C19 C 0.375180440 0.620198340 0.843103430 C20 C 0.374771910 0.699308100 0.684239100 N1 N 0.374580590 1.157296080 0.638542190 N2 N 0.375358430 0.842662060 0.861439980 O1 O 0.375375720 1.140038790 0.929898180 O2 O 0.374563200 0.859919370 0.570083990 H1 H 0.374576750 1.161378320 0.566699560 H2 H 0.375371100 0.989114390 0.926954020 H3 H 0.374363270 1.310081300 0.540034460 H4 H 0.375178280 1.434070980 0.786728260 H5 H 0.374676140 1.439332200 0.609974110 H6 H 0.375374210 1.295546800 0.893049290 H7 H 0.375362300 0.838579900 0.933282630 H8 H 0.374567980 1.010843780 0.573028160 H9 H 0.375575650 0.689876870 0.959947710 H10 H 0.374760540 0.565887210 0.713253920 H11 H 0.375262710 0.560625940 0.890008050 H12 H 0.374564710 0.704411360 0.606932880 C21 C 0.128722470 0.576836770 0.689126050 C22 C 0.128661000 0.731954070 0.671147320 C23 C 0.128974230 0.573674130 0.789814940 C24 C 0.128585110 0.503268900 0.650721410 C25 C 0.128958040 0.724523240 0.772020960 C26 C 0.128556050 0.657642720 0.623983570 C27 C 0.129063760 0.796626620 0.815223640 C28 C 0.128541780 0.882286200 0.658412090 C29 C 0.128849000 0.874198320 0.758769750 C30 C 0.128464810 0.811608980 0.615759000 C31 C 0.128929670 0.423147930 0.810903600 C32 C 0.128991210 0.268030600 0.828882350 C33 C 0.128677980 0.426310550 0.710214720 C34 C 0.129066990 0.496715740 0.849308260 C35 C 0.128694160 0.275461440 0.728008710 C36 C 0.129096060 0.342341930 0.876046110 C37 C 0.128588470 0.203358110 0.684806010 C38 C 0.129110530 0.117698500 0.841617570 C39 C 0.128803300 0.125786380 0.741259910 C40 C 0.129187490 0.188375720 0.884270660 N3 N 0.129144830 0.646974230 0.827418200 N4 N 0.128507340 0.353010390 0.672611490 O3 O 0.128327670 0.661590240 0.536357770 O4 O 0.129324600 0.338394400 0.963671910 H13 H 0.129154190 0.643194940 0.899226940 H14 H 0.128411310 0.508482050 0.573317660 H15 H 0.129292950 0.790793630 0.892741250 H16 H 0.128387010 0.943478410 0.615092670 H17 H 0.128905230 0.929339200 0.792840060 H18 H 0.128252000 0.814956230 0.538649280 H19 H 0.128497950 0.356789760 0.600802720 H20 H 0.129240790 0.491502600 0.926712020 H21 H 0.128359310 0.209191010 0.607288440 H22 H 0.129265360 0.056506260 0.884937000 H23 H 0.128747100 0.070645420 0.707189630 H24 H 0.129400260 0.185028420 0.961380400 #END data_-166.292_quin_opt_20_5150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 13.626 _cell_length_b 16.2207 _cell_length_c 14.1453 _cell_angle_alpha 79.0629 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033038150 0.421402170 0.222201960 C2 C 0.033032050 0.264850320 0.270688240 C3 C 0.033004920 0.426596420 0.321217410 C4 C 0.033106450 0.494713660 0.152423610 C5 C 0.032954290 0.274346080 0.368060650 C6 C 0.033048600 0.338735660 0.191860370 C7 C 0.032928710 0.202604970 0.441994760 C8 C 0.033096620 0.113221450 0.322352630 C9 C 0.033007570 0.123368510 0.418929440 C10 C 0.033094100 0.183537490 0.249576990 C11 C 0.033124030 0.578587350 0.277796490 C12 C 0.033130070 0.735139220 0.229310220 C13 C 0.033157200 0.573393120 0.178781050 C14 C 0.033055770 0.505275910 0.347574840 C15 C 0.033207830 0.725643470 0.131937800 C16 C 0.033113630 0.661253920 0.308138080 C17 C 0.033233380 0.797384520 0.058003690 C18 C 0.033065410 0.886768070 0.177645820 C19 C 0.033154450 0.876621010 0.081069010 C20 C 0.033067920 0.816452030 0.250421470 N1 N 0.032901360 0.353538580 0.390082350 N2 N 0.033260800 0.646451030 0.109916110 O1 O 0.033086660 0.333011800 0.106202580 O2 O 0.033075390 0.666977770 0.393795870 H1 H 0.033049770 0.358777240 0.460044950 H2 H 0.033111550 0.487919450 0.077497320 H3 H 0.032868040 0.210025620 0.516769300 H4 H 0.033146700 0.050740250 0.305367860 H5 H 0.033015130 0.068525260 0.476498220 H6 H 0.033139580 0.178627960 0.174144900 H7 H 0.033112420 0.641212280 0.039953510 H8 H 0.033050660 0.512070130 0.422501140 H9 H 0.033294010 0.789963960 -0.016770840 H10 H 0.033015260 0.949249300 0.194630600 H11 H 0.033146870 0.931464350 0.023500240 H12 H 0.033022480 0.821361610 0.325853560 C21 C 0.279041120 0.921450360 0.312094330 C22 C 0.279011250 0.764883410 0.331942600 C23 C 0.279055030 0.926538950 0.210834770 C24 C 0.278999260 0.994818610 0.349861530 C25 C 0.279070740 0.774274230 0.230448400 C26 C 0.279023090 0.838834900 0.378506790 C27 C 0.279069310 0.702471630 0.187841040 C28 C 0.278910890 0.613234950 0.346464990 C29 C 0.278981940 0.623277770 0.245481950 C30 C 0.278939960 0.683611590 0.388536090 C31 C 0.278970100 1.078540700 0.187912820 C32 C 0.279000030 1.235107680 0.168064530 C33 C 0.278956250 1.073452150 0.289172370 C34 C 0.279011920 1.005172510 0.150145590 C35 C 0.278940540 1.225716870 0.269558730 C36 C 0.278988100 1.161156220 0.121500330 C37 C 0.278942010 1.297519410 0.312166120 C38 C 0.279100490 1.386756110 0.153542160 C39 C 0.279029440 1.376713300 0.254525190 C40 C 0.279071430 1.316379480 0.111471060 N3 N 0.279132390 0.853425250 0.173870060 N4 N 0.278878860 1.146565900 0.326137050 O3 O 0.279001520 0.833202740 0.466642910 O4 O 0.279009820 1.166788380 0.033364210 H13 H 0.278970590 0.858588910 0.101637300 H14 H 0.279008300 0.988105010 0.427735760 H15 H 0.279115960 0.709811660 0.109845140 H16 H 0.278853860 0.550786060 0.390714320 H17 H 0.278953510 0.568386400 0.211861490 H18 H 0.278909030 0.678782780 0.466093460 H19 H 0.279040630 1.141402150 0.398369850 H20 H 0.279002890 1.011886110 0.072271370 H21 H 0.278895380 1.290179460 0.390161980 H22 H 0.279157580 1.449205030 0.109292820 H23 H 0.279057900 1.431604750 0.288145610 H24 H 0.279102310 1.321208340 0.033913660 #END data_-166.292_quin_opt_20_33358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 13.6157 _cell_length_b 16.4594 _cell_length_c 14.4214 _cell_angle_alpha 105.3627 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089229440 0.430281510 0.284602710 C2 C 0.088043170 0.273003300 0.248369620 C3 C 0.087619040 0.422375510 0.184214070 C4 C 0.090506910 0.510073160 0.349096040 C5 C 0.086515270 0.269459000 0.149289600 C6 C 0.089525190 0.354528240 0.321951890 C7 C 0.085129370 0.190639840 0.080473710 C8 C 0.086745000 0.120057980 0.208529090 C9 C 0.085243290 0.117245390 0.110199210 C10 C 0.088136160 0.197351750 0.276290700 C11 C 0.088596400 0.574595950 0.215705550 C12 C 0.089782740 0.731874190 0.251938630 C13 C 0.090206870 0.582501980 0.316094180 C14 C 0.087318900 0.494804350 0.151212220 C15 C 0.091310640 0.735418490 0.351018660 C16 C 0.088300620 0.650349280 0.178356370 C17 C 0.092696570 0.814237590 0.419834540 C18 C 0.091081010 0.884819480 0.291779160 C19 C 0.092582720 0.887632070 0.390109040 C20 C 0.089689850 0.807525720 0.224017550 N1 N 0.086392760 0.342947340 0.120621740 N2 N 0.091433120 0.661930190 0.379686510 O1 O 0.090906030 0.360181410 0.408897730 O2 O 0.086919950 0.644696110 0.091410520 H1 H 0.085086690 0.338874620 0.049564230 H2 H 0.091738610 0.513294350 0.425293780 H3 H 0.083957330 0.188042120 0.004377390 H4 H 0.086826820 0.062026430 0.230753930 H5 H 0.084139150 0.056854590 0.056533490 H6 H 0.089340510 0.202456460 0.352846630 H7 H 0.092739160 0.666002840 0.450744030 H8 H 0.086087200 0.491583170 0.075014480 H9 H 0.093868640 0.816835390 0.495930850 H10 H 0.090999260 0.942851060 0.269554310 H11 H 0.093686890 0.948022950 0.443774750 H12 H 0.088485460 0.802421050 0.147461620 C21 C 0.334737010 0.985721120 0.194843260 C22 C 0.333848320 0.831689490 0.185050740 C23 C 0.338019950 1.002613210 0.296524370 C24 C 0.333680990 1.052340490 0.152012220 C25 C 0.337100830 0.852777880 0.286689260 C26 C 0.332453980 0.897835250 0.133320980 C27 C 0.338360060 0.788246710 0.334293050 C28 C 0.333211700 0.683051500 0.180300930 C29 C 0.336437190 0.704711290 0.281382350 C30 C 0.331939750 0.746264780 0.133331190 C31 C 0.339115270 1.152583900 0.309707350 C32 C 0.340003890 1.306615570 0.319499890 C33 C 0.335832260 1.135691850 0.208026260 C34 C 0.340171320 1.085964590 0.352538410 C35 C 0.336751380 1.285527180 0.217861370 C36 C 0.341398330 1.240469830 0.371229650 C37 C 0.335492120 1.350058290 0.170257560 C38 C 0.340640410 1.455253530 0.324249700 C39 C 0.337414920 1.433593740 0.223168280 C40 C 0.341912360 1.392040250 0.371219430 N3 N 0.339014850 0.936146010 0.338531480 N4 N 0.334837390 1.202159100 0.166019170 O3 O 0.329603860 0.881966760 0.044896070 O4 O 0.344248280 1.256338330 0.459654580 H13 H 0.341531160 0.949680100 0.410959600 H14 H 0.331131580 1.036636820 0.073996920 H15 H 0.340858800 0.804572210 0.412391840 H16 H 0.331722630 0.617321370 0.139790970 H17 H 0.337461210 0.655502300 0.318829390 H18 H 0.329443900 0.732424190 0.055511010 H19 H 0.332321110 1.188624930 0.093591020 H20 H 0.342720730 1.101668260 0.430553710 H21 H 0.332993340 1.333732870 0.092158810 H22 H 0.342129420 1.520983690 0.364759670 H23 H 0.336390870 1.482802820 0.185721270 H24 H 0.344408240 1.405880900 0.449039630 #END data_-166.292_quin_opt_20_26735 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 14.0717 _cell_length_b 17.9813 _cell_length_c 14.4901 _cell_angle_alpha 64.1119 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122213620 0.430946560 0.840280220 C2 C 0.142449940 0.277542600 0.932789080 C3 C 0.103105340 0.422277110 0.749311170 C4 C 0.121315080 0.509216400 0.838091140 C5 C 0.122884850 0.273134460 0.839539240 C6 C 0.143154400 0.357592510 0.937998020 C7 C 0.122688130 0.195764920 0.836755570 C8 C 0.161120220 0.128313440 1.018297570 C9 C 0.141590630 0.124625700 0.925178960 C10 C 0.161396000 0.204190880 1.021290410 C11 C 0.082681330 0.570702670 0.656333310 C12 C 0.062445070 0.724106660 0.563824410 C13 C 0.101789670 0.579372150 0.747302320 C14 C 0.083579830 0.492432880 0.658522350 C15 C 0.082010160 0.728514810 0.657074250 C16 C 0.061740510 0.644056770 0.558615480 C17 C 0.082206920 0.805884300 0.659857960 C18 C 0.043774880 0.873335810 0.478315910 C19 C 0.063304480 0.877023550 0.571434530 C20 C 0.043499100 0.797458370 0.475323080 N1 N 0.104157610 0.344373000 0.752071340 N2 N 0.100737350 0.657276310 0.744542110 O1 O 0.159905020 0.363938140 1.017756950 O2 O 0.044990040 0.637711160 0.478856500 H1 H 0.090201940 0.339703230 0.686483190 H2 H 0.136326330 0.513093610 0.909390830 H3 H 0.107640610 0.192500480 0.765035810 H4 H 0.175816210 0.072053710 1.086969280 H5 H 0.141222110 0.065333940 0.922140980 H6 H 0.176111290 0.209900800 1.091417770 H7 H 0.114693010 0.661946000 0.810130350 H8 H 0.068568570 0.488555670 0.587222660 H9 H 0.097254450 0.809148810 0.731577640 H10 H 0.029078950 0.929595570 0.409644160 H11 H 0.063673010 0.936315390 0.574472420 H12 H 0.028783770 0.791748500 0.405195680 C21 C 0.324288120 1.053891340 0.707399580 C22 C 0.319717130 0.912165770 0.715264550 C23 C 0.369345170 1.019774470 0.804781570 C24 C 0.305464670 1.138426390 0.658015140 C25 C 0.364722310 0.882056970 0.812149750 C26 C 0.296903880 1.000635630 0.657267880 C27 C 0.385701500 0.797158600 0.865939270 C28 C 0.317450960 0.773092240 0.727412050 C29 C 0.362200170 0.743800660 0.823693620 C30 C 0.296726120 0.856420170 0.674402970 C31 C 0.375512110 1.155977090 0.800636890 C32 C 0.380083050 1.297702670 0.792771960 C33 C 0.330455010 1.190093970 0.703254940 C34 C 0.394335600 1.071442080 0.850021330 C35 C 0.335077870 1.327811470 0.695886760 C36 C 0.402896390 1.209232840 0.850768590 C37 C 0.314098640 1.412709790 0.642097240 C38 C 0.382349130 1.436776160 0.780624500 C39 C 0.337599930 1.466067750 0.684342930 C40 C 0.403073970 1.353448230 0.833633580 N3 N 0.387772690 0.935786390 0.853359750 N4 N 0.312027530 1.274082100 0.654676760 O3 O 0.257727260 1.029184390 0.572710930 O4 O 0.442072870 1.180684060 0.935325630 H13 H 0.420020660 0.912935410 0.922480470 H14 H 0.270872480 1.161990090 0.583617570 H15 H 0.420282740 0.774138310 0.940372310 H16 H 0.299446000 0.730551590 0.695272620 H17 H 0.378729850 0.678498130 0.865818740 H18 H 0.262258640 0.881665370 0.599967500 H19 H 0.279779570 1.296933010 0.585556000 H20 H 0.428927790 1.047878380 0.924418890 H21 H 0.279517390 1.435730140 0.567664240 H22 H 0.400354040 1.479316830 0.812763970 H23 H 0.321070230 1.531370340 0.642217850 H24 H 0.437541490 1.328203080 0.908069050 #END data_-166.292_quin_opt_20_16592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 39.6183 _cell_length_b 13.4509 _cell_length_c 6.7706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116418060 0.735359230 0.750162850 C2 C 0.088096300 0.901580200 0.750100420 C3 C 0.084040330 0.690253150 0.750101230 C4 C 0.145266990 0.676040770 0.750121650 C5 C 0.056599640 0.852029240 0.750130860 C6 C 0.119986550 0.845143100 0.750175200 C7 C 0.026497780 0.907853850 0.750080810 C8 C 0.059108020 1.060723810 0.749891990 C9 C 0.027925830 1.010714970 0.749946240 C10 C 0.088714640 1.006130120 0.749996990 C11 C 0.110327540 0.527437590 0.749929300 C12 C 0.138649300 0.361216580 0.749991850 C13 C 0.142705280 0.572543640 0.749991040 C14 C 0.081478610 0.586755990 0.749970420 C15 C 0.170145960 0.410767550 0.749961410 C16 C 0.106759060 0.417653660 0.749916880 C17 C 0.200247820 0.354943000 0.750011540 C18 C 0.167637580 0.202073010 0.750200480 C19 C 0.198819770 0.252081850 0.750146240 C20 C 0.138030960 0.256666690 0.750095480 N1 N 0.055513700 0.749630770 0.750214610 N2 N 0.171231910 0.513165950 0.749877600 O1 O 0.147899970 0.885620400 0.750209660 O2 O 0.078845640 0.377176350 0.749882740 H1 H 0.032759100 0.715903110 0.749825240 H2 H 0.169543250 0.713562610 0.750208410 H3 H 0.002320840 0.869650260 0.750106110 H4 H 0.059835720 1.141360630 0.749808680 H5 H 0.004566790 1.052977950 0.749852040 H6 H 0.113306060 1.041620220 0.750003280 H7 H 0.193986500 0.546893720 0.750266900 H8 H 0.057202350 0.549234140 0.749883660 H9 H 0.224424770 0.393146500 0.749986290 H10 H 0.166909890 0.121436150 0.750283920 H11 H 0.222178820 0.209818770 0.750240500 H12 H 0.113439540 0.221176530 0.750089120 C21 C 0.328545690 1.235359230 0.749837150 C22 C 0.356867450 1.401580210 0.749899580 C23 C 0.360923430 1.190253160 0.749898770 C24 C 0.299696760 1.176040770 0.749878340 C25 C 0.388364110 1.352029250 0.749869140 C26 C 0.324977210 1.345143110 0.749824800 C27 C 0.418465980 1.407853860 0.749919190 C28 C 0.385855730 1.560723810 0.750108010 C29 C 0.417037920 1.510714980 0.750053760 C30 C 0.356249120 1.506130130 0.750003010 C31 C 0.334636220 1.027437600 0.750070700 C32 C 0.306314450 0.861216590 0.750008140 C33 C 0.302258480 1.072543640 0.750008950 C34 C 0.363485140 1.086756000 0.750029580 C35 C 0.274817790 0.910767560 0.750038580 C36 C 0.338204700 0.917653660 0.750083120 C37 C 0.244715930 0.854943010 0.749988460 C38 C 0.277326170 0.702073020 0.749799510 C39 C 0.246143980 0.752081850 0.749853760 C40 C 0.306932790 0.756666700 0.749904510 N3 N 0.389450050 1.249630780 0.749785390 N4 N 0.273731850 1.013165960 0.750122400 O3 O 0.297063790 1.385620410 0.749790340 O4 O 0.366118120 0.877176360 0.750117250 H13 H 0.412204660 1.215903110 0.750174760 H14 H 0.275420500 1.213562620 0.749791590 H15 H 0.442642910 1.369650260 0.749893890 H16 H 0.385128040 1.641360640 0.750191320 H17 H 0.440396960 1.552977950 0.750147970 H18 H 0.331657690 1.541620230 0.749996720 H19 H 0.250977250 1.046893720 0.749733090 H20 H 0.387761400 1.049234150 0.750116340 H21 H 0.220538990 0.893146500 0.750013700 H22 H 0.278053870 0.621436160 0.749716070 H23 H 0.222784940 0.709818780 0.749759490 H24 H 0.331524210 0.721176530 0.749910880 #END data_-166.292_quin_opt_20_31865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,-z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,-z _cell_length_a 13.8472 _cell_length_b 16.3793 _cell_length_c 15.7502 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139711080 0.182301550 0.696545550 C2 C 0.140817190 0.030105750 0.683322570 C3 C 0.129267840 0.173060780 0.785653580 C4 C 0.144110100 0.260258270 0.661261930 C5 C 0.130331850 0.025091010 0.772516100 C6 C 0.146076120 0.109880400 0.640264830 C7 C 0.125484900 -0.051998370 0.812026880 C8 C 0.141472680 -0.117972100 0.674665860 C9 C 0.131032890 -0.122269280 0.763390060 C10 C 0.146228310 -0.042369910 0.635664170 C11 C 0.127928160 0.320303580 0.801720220 C12 C 0.126821980 0.472499410 0.814943200 C13 C 0.138371340 0.329544380 0.712612190 C14 C 0.123529170 0.242346910 0.837003860 C15 C 0.137307320 0.477514150 0.725749670 C16 C 0.121563150 0.392724780 0.858000950 C17 C 0.142154240 0.554603480 0.686238870 C18 C 0.126166400 0.620577230 0.823599900 C19 C 0.136606190 0.624874410 0.734875690 C20 C 0.121410760 0.544975050 0.862601580 N1 N 0.124918550 0.095469280 0.820219830 N2 N 0.142720650 0.407135930 0.678045970 O1 O 0.155167660 0.116732560 0.562739010 O2 O 0.112471450 0.385872630 0.935526760 H1 H 0.117646580 0.090395430 0.883757740 H2 H 0.152104800 0.264592910 0.592807490 H3 H 0.117427010 -0.055729910 0.880566550 H4 H 0.145711600 -0.173554450 0.637372930 H5 H 0.127245970 -0.181350130 0.794521330 H6 H 0.154241110 -0.036214170 0.567441150 H7 H 0.149992650 0.412209700 0.614508020 H8 H 0.115534470 0.238012270 0.905458290 H9 H 0.150212100 0.558335090 0.617699220 H10 H 0.121927410 0.676159610 0.860892830 H11 H 0.140393070 0.683955340 0.703744450 H12 H 0.113398000 0.538819350 0.930824630 C21 C 0.377757820 0.682301550 0.803454450 C22 C 0.376651710 0.530105750 0.816677430 C23 C 0.388201060 0.673060780 0.714346420 C24 C 0.373358790 0.760258270 0.838738070 C25 C 0.387137050 0.525091010 0.727483900 C26 C 0.371392780 0.609880400 0.859735170 C27 C 0.391984000 0.448001630 0.687973120 C28 C 0.375996220 0.382027910 0.825334140 C29 C 0.386436010 0.377730720 0.736609940 C30 C 0.371240580 0.457630090 0.864335830 C31 C 0.389540740 0.820303580 0.698279780 C32 C 0.390646910 0.972499410 0.685056800 C33 C 0.379097560 0.829544380 0.787387810 C34 C 0.393939730 0.742346910 0.662996140 C35 C 0.380161580 0.977514150 0.774250330 C36 C 0.395905740 0.892724780 0.641999050 C37 C 0.375314660 1.054603480 0.813761130 C38 C 0.391302500 1.120577230 0.676400100 C39 C 0.380862710 1.124874420 0.765124310 C40 C 0.396058130 1.044975050 0.637398420 N3 N 0.392550350 0.595469280 0.679780170 N4 N 0.374748250 0.907135930 0.821954030 O3 O 0.362301240 0.616732560 0.937260990 O4 O 0.404997450 0.885872630 0.564473240 H13 H 0.399822310 0.590395430 0.616242260 H14 H 0.365364100 0.764592910 0.907192510 H15 H 0.400041890 0.444270090 0.619433450 H16 H 0.371757300 0.326445550 0.862627070 H17 H 0.390222930 0.318649880 0.705478670 H18 H 0.363227790 0.463785830 0.932558850 H19 H 0.367476240 0.912209700 0.885491980 H20 H 0.401934430 0.738012270 0.594541710 H21 H 0.367256800 1.058335090 0.882300780 H22 H 0.395541480 1.176159610 0.639107170 H23 H 0.377075830 1.183955340 0.796255550 H24 H 0.404070900 1.038819360 0.569175370 #END data_-166.285_quin_opt_15_8620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 14.2997 _cell_length_b 26.1024 _cell_length_c 14.3956 _cell_angle_alpha 90.2322 _cell_angle_beta 35.6988 _cell_angle_gamma 103.3692 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320023870 1.149707090 0.917133710 C2 C 0.387456480 1.143036730 0.694895720 C3 C 0.325414990 1.096602560 0.926531600 C4 C 0.284963660 1.177789300 1.020198190 C5 C 0.390893520 1.090269110 0.710447790 C6 C 0.351381580 1.175831480 0.798662450 C7 C 0.425705900 1.059804630 0.609652610 C8 C 0.453250110 1.134101650 0.479653850 C9 C 0.456341610 1.081673670 0.496132480 C10 C 0.419057670 1.164118510 0.578474070 C11 C 0.260422330 1.101171050 1.142230270 C12 C 0.192989590 1.107841400 1.364468380 C13 C 0.255031080 1.154275570 1.132832500 C14 C 0.295482570 1.073088850 1.039165830 C15 C 0.189552560 1.160609020 1.348916310 C16 C 0.229064660 1.075046670 1.260701570 C17 C 0.154740140 1.191073500 1.449711460 C18 C 0.127195800 1.116776460 1.579710330 C19 C 0.124104310 1.169204440 1.563231710 C20 C 0.161388240 1.086759600 1.480890110 N1 N 0.360240980 1.068964800 0.823853350 N2 N 0.220205140 1.181913330 1.235510780 O1 O 0.347234840 1.221923760 0.788767000 O2 O 0.233211120 1.028954350 1.270597220 H1 H 0.363709870 1.031293930 0.832522320 H2 H 0.282015280 1.218317220 1.009028090 H3 H 0.428291250 1.019267280 0.621779960 H4 H 0.477478520 1.150705760 0.390176910 H5 H 0.483081480 1.057835610 0.419066430 H6 H 0.415373360 1.204695400 0.569932280 H7 H 0.216736340 1.219584220 1.226841660 H8 H 0.298430960 1.032560940 1.050335930 H9 H 0.152154700 1.231610820 1.437584260 H10 H 0.102967270 1.100172320 1.669187390 H11 H 0.097364350 1.193042480 1.640297900 H12 H 0.165072590 1.046182710 1.489431940 C21 C 0.255446900 0.655442530 0.628558380 C22 C 0.188222630 0.662506190 0.850545050 C23 C 0.260984250 0.602833360 0.642871690 C24 C 0.285293910 0.676623460 0.514523310 C25 C 0.195674540 0.609876020 0.858637780 C26 C 0.218119410 0.688292800 0.733718720 C27 C 0.166577770 0.586196850 0.971499660 C28 C 0.123141880 0.666881720 1.066651460 C29 C 0.130873930 0.614534180 1.073678750 C30 C 0.151698530 0.690258950 0.955931120 C31 C 0.326171650 0.594045330 0.428277700 C32 C 0.393396050 0.586981680 0.206290900 C33 C 0.320634430 0.646654510 0.413964270 C34 C 0.296324600 0.572864390 0.542312730 C35 C 0.385944140 0.639611850 0.198198180 C36 C 0.363499110 0.561195040 0.323117320 C37 C 0.415040940 0.663291040 0.085336330 C38 C 0.458476950 0.582606190 -0.009815590 C39 C 0.450744910 0.634953720 -0.016842880 C40 C 0.429920300 0.559228950 0.100904760 N3 N 0.231280390 0.582084510 0.756324190 N4 N 0.350338250 0.667403350 0.300511730 O3 O 0.212772220 0.734056260 0.723010010 O4 O 0.368846580 0.515431620 0.333825830 H13 H 0.235584120 0.544544730 0.764526470 H14 H 0.279880000 0.717029470 0.507537270 H15 H 0.172358450 0.545754620 0.977539280 H16 H 0.095047790 0.688603570 1.147468920 H17 H 0.108617420 0.595879420 1.160216480 H18 H 0.147026520 0.730529180 0.946338230 H19 H 0.346034430 0.704943140 0.292309600 H20 H 0.301738510 0.532458380 0.549298770 H21 H 0.409260350 0.703733270 0.079296560 H22 H 0.486571170 0.560884350 -0.090633170 H23 H 0.473001500 0.653608470 -0.103380760 H24 H 0.434592280 0.518958700 0.110497610 #END data_-166.283_quin_opt_15_517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 13.7267 _cell_length_b 28.0761 _cell_length_c 16.3168 _cell_angle_alpha 100.3982 _cell_angle_beta 32.4412 _cell_angle_gamma 83.7954 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238570620 1.100379340 0.363082890 C2 C 0.225026670 1.107417260 0.221921330 C3 C 0.225634680 1.153344400 0.391904420 C4 C 0.251069140 1.072209310 0.417975610 C5 C 0.212599300 1.160013430 0.254474780 C6 C 0.238871150 1.074517370 0.275115140 C7 C 0.199525320 1.190578140 0.202182820 C8 C 0.211130110 1.116738180 0.086442940 C9 C 0.198862520 1.168988220 0.119422670 C10 C 0.224044440 1.086609720 0.137577160 C11 C 0.238055310 1.148471270 0.530013950 C12 C 0.251599400 1.141433340 0.671175440 C13 C 0.250991380 1.095506210 0.501192350 C14 C 0.225556710 1.176641320 0.475121350 C15 C 0.264026760 1.088837170 0.638622000 C16 C 0.237754700 1.174333260 0.617981810 C17 C 0.277100820 1.058272450 0.690913850 C18 C 0.265496170 1.132112390 0.806653650 C19 C 0.277763750 1.079862360 0.773673920 C20 C 0.252581830 1.162240860 0.755519430 N1 N 0.213344630 1.181052770 0.336982880 N2 N 0.263281360 1.067797850 0.556114000 O1 O 0.249986600 1.028553720 0.248995870 O2 O 0.226639600 1.220296870 0.644100820 H1 H 0.203910280 1.218706240 0.359155560 H2 H 0.260771110 1.031784740 0.393338510 H3 H 0.189989890 1.230983000 0.227305390 H4 H 0.210472270 1.100346820 0.021452910 H5 H 0.188670130 1.192915210 0.079743400 H6 H 0.233813490 1.046151690 0.114723120 H7 H 0.272715640 1.030144370 0.533941290 H8 H 0.215854740 1.217065890 0.499758450 H9 H 0.286636320 1.017867590 0.665791310 H10 H 0.266154140 1.148503740 0.871643600 H11 H 0.287956210 1.055935370 0.813353220 H12 H 0.242812720 1.202698900 0.778373580 C21 C 0.249943490 0.594950180 -0.005875870 C22 C 0.263466650 0.588530450 0.135549730 C23 C 0.237768450 0.647709420 0.025794900 C24 C 0.249202140 0.573362430 -0.089195150 C25 C 0.250861170 0.641315030 0.163294510 C26 C 0.263593440 0.562347100 0.048594220 C27 C 0.251019710 0.665380220 0.246801450 C28 C 0.276169470 0.584750340 0.274111400 C29 C 0.263552500 0.637254390 0.301071730 C30 C 0.275991420 0.561008170 0.192195790 C31 C 0.224456460 0.655820880 -0.110374830 C32 C 0.210933150 0.662240630 -0.251800360 C33 C 0.236631350 0.603061660 -0.142045520 C34 C 0.225197870 0.677408630 -0.027055660 C35 C 0.223538630 0.609456050 -0.279545130 C36 C 0.210806570 0.688423960 -0.164845020 C37 C 0.223380030 0.585390860 -0.363051980 C38 C 0.198230120 0.666020760 -0.390361840 C39 C 0.210847100 0.613516710 -0.417322170 C40 C 0.198408170 0.689762930 -0.308446230 N3 N 0.238509690 0.668880540 0.108640650 N4 N 0.235890180 0.581890540 -0.224891370 O3 O 0.274296310 0.516453580 0.022154840 O4 O 0.200103360 0.734317530 -0.138405380 H13 H 0.230080090 0.706434100 0.129500040 H14 H 0.258722930 0.532863320 -0.110861780 H15 H 0.241321910 0.705941040 0.268007020 H16 H 0.285887020 0.563203210 0.317359420 H17 H 0.263609750 0.656192200 0.365244350 H18 H 0.285425950 0.520616910 0.168789730 H19 H 0.244319850 0.544336960 -0.245750750 H20 H 0.215677080 0.717907740 -0.005389020 H21 H 0.233077760 0.544830060 -0.384257570 H22 H 0.188512440 0.687567920 -0.433609780 H23 H 0.210789770 0.594578930 -0.481494810 H24 H 0.188973710 0.730154200 -0.285040270 #END data_-166.256_quin_opt_9_5898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.0621 _cell_length_b 11.6191 _cell_length_c 23.8853 _cell_angle_alpha 90.0 _cell_angle_beta 138.0725 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469657240 1.910925810 0.815823670 C2 C 0.401478750 2.010336970 0.890321350 C3 C 0.353236680 1.811754200 0.809229010 C4 C 0.556993460 1.909242220 0.782828720 C5 C 0.287398510 1.908712630 0.881725970 C6 C 0.499651550 2.016720660 0.857457740 C7 C 0.195171870 1.904993200 0.913750390 C8 C 0.329735870 2.102169190 0.962229800 C9 C 0.216665560 2.000692640 0.953357430 C10 C 0.420558460 2.106099500 0.930874930 C11 C 0.414864060 1.711803330 0.736666530 C12 C 0.483042680 1.612392120 0.662168880 C13 C 0.531284760 1.810974890 0.743261220 C14 C 0.327527760 1.713486880 0.769661420 C15 C 0.597122930 1.714016460 0.670764250 C16 C 0.384869670 1.606008440 0.695032400 C17 C 0.689349640 1.717735920 0.638739890 C18 C 0.554785780 1.520559880 0.590260520 C19 C 0.667856100 1.622036430 0.599132880 C20 C 0.463963200 1.516629560 0.621615380 N1 N 0.267075310 1.814058350 0.842164040 N2 N 0.617446060 1.808670700 0.710326130 O1 O 0.600259320 2.103661460 0.863756930 O2 O 0.284262260 1.519067570 0.688733330 H1 H 0.184539030 1.742593320 0.836609490 H2 H 0.644934760 1.986942310 0.789233160 H3 H 0.107578150 1.826833500 0.907087660 H4 H 0.345291670 2.176481220 0.993421040 H5 H 0.144863010 1.996860430 0.977775320 H6 H 0.509138200 2.182544220 0.936349170 H7 H 0.699982260 1.880135820 0.715880710 H8 H 0.239586460 1.635786790 0.763256980 H9 H 0.776943430 1.795895530 0.645402600 H10 H 0.539230130 1.446247790 0.559069310 H11 H 0.739658710 1.625868540 0.574714980 H12 H 0.375383390 1.440184810 0.616141090 #END data_-166.220_quin_opt_5_5293__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 15.6955 _cell_length_b 16.3364 _cell_length_c 10.2998 _cell_angle_alpha 108.4154 _cell_angle_beta 42.6231 _cell_angle_gamma 84.5931 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339758910 1.179265380 0.616673820 C2 C 0.333439270 1.030519360 0.635002530 C3 C 0.404531600 1.124493430 0.401181860 C4 C 0.312447920 1.276870850 0.708673160 C5 C 0.398246750 0.980002780 0.419618350 C6 C 0.300533070 1.133914670 0.745816550 C7 C 0.428539900 0.881150760 0.317573450 C8 C 0.330238420 0.883686190 0.642796110 C9 C 0.394706710 0.834136710 0.428590460 C10 C 0.300385460 0.980748730 0.743443980 C11 C 0.412856180 1.266779540 0.375720230 C12 C 0.419175910 1.415525560 0.357391410 C13 C 0.348083580 1.321551490 0.591212080 C14 C 0.440167130 1.169174130 0.283720880 C15 C 0.354368430 1.466042140 0.572775590 C16 C 0.452081990 1.312130310 0.246577490 C17 C 0.324075320 1.564894110 0.674820490 C18 C 0.422376890 1.562358670 0.349597730 C19 C 0.357908610 1.611908150 0.563803380 C20 C 0.452229860 1.465296140 0.248949850 N1 N 0.431365240 1.027611580 0.310894100 N2 N 0.321249910 1.418433400 0.681499830 O1 O 0.244191870 1.180358060 0.933206200 O2 O 0.508423410 1.265686860 0.059187640 H1 H 0.477274980 0.990174420 0.157611130 H2 H 0.262776240 1.316115650 0.873944430 H3 H 0.478339100 0.842456140 0.152073680 H4 H 0.304347380 0.845895550 0.727754510 H5 H 0.418500590 0.757955600 0.348372980 H6 H 0.250785330 1.021752470 0.908375310 H7 H 0.275340110 1.455870510 0.834782910 H8 H 0.489838810 1.129929330 0.118449610 H9 H 0.274276180 1.603588770 0.840320150 H10 H 0.448268030 1.600149310 0.264639230 H11 H 0.334114780 1.688089320 0.644020750 H12 H 0.501829950 1.424292440 0.084018530 C21 C 0.164969470 0.650559500 0.364788760 C22 C 0.158723430 0.501367250 0.381120420 C23 C 0.103786510 0.699787420 0.577484890 C24 C 0.196681350 0.699692420 0.257325550 C25 C 0.097840430 0.554574460 0.592763950 C26 C 0.195795960 0.547163640 0.254863590 C27 C 0.063419530 0.508964250 0.709846690 C28 C 0.149903190 0.358908970 0.406816420 C29 C 0.089392760 0.412479850 0.617147560 C30 C 0.183791700 0.403487060 0.291436010 C31 C 0.107778540 0.846197680 0.569229930 C32 C 0.114024490 0.995389990 0.552898370 C33 C 0.168961400 0.796969820 0.356533900 C34 C 0.076066700 0.797064810 0.676693130 C35 C 0.174907480 0.942182780 0.341254840 C36 C 0.076952080 0.949593590 0.679155090 C37 C 0.209328350 0.987792940 0.224172110 C38 C 0.122844590 1.137848280 0.527202480 C39 C 0.183355020 1.084277400 0.316871340 C40 C 0.088956080 1.093270190 0.642582900 N3 N 0.072545450 0.650542170 0.683195940 N4 N 0.200202500 0.846215110 0.250822840 O3 O 0.248921070 0.503233170 0.070170730 O4 O 0.023826750 0.993524120 0.863848170 H13 H 0.029316140 0.686969910 0.834138830 H14 H 0.243378470 0.659329260 0.094819550 H15 H 0.016645590 0.549963780 0.872444850 H16 H 0.169634090 0.283360870 0.336283390 H17 H 0.062476880 0.378063970 0.708842220 H18 H 0.230571650 0.364939190 0.128849200 H19 H 0.243431870 0.809787270 0.099879870 H20 H 0.029369580 0.837427970 0.839199130 H21 H 0.256102230 0.946793520 0.061574050 H22 H 0.103113600 1.213396440 0.597735620 H23 H 0.210270840 1.118693380 0.225176770 H24 H 0.042176170 1.131818110 0.805169700 #END data_-166.220_quin_opt_5_13690__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 21.2419 _cell_length_b 16.18 _cell_length_c 7.071 _cell_angle_alpha 100.4098 _cell_angle_beta 132.8288 _cell_angle_gamma 105.7663 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358043220 0.837391700 0.300888260 C2 C 0.368672040 0.686427380 0.281999950 C3 C 0.361765100 0.842978440 0.511196790 C4 C 0.351211680 0.907846360 0.211757630 C5 C 0.372042600 0.696133250 0.492076420 C6 C 0.361385250 0.757351400 0.174325100 C7 C 0.379001560 0.627246270 0.591171860 C8 C 0.379232180 0.540280840 0.273671720 C9 C 0.382522460 0.550604410 0.482562660 C10 C 0.372370010 0.607780940 0.175834440 C11 C 0.351713110 0.989634680 0.537410590 C12 C 0.341084210 1.140598990 0.556298790 C13 C 0.347991160 0.984047940 0.327101940 C14 C 0.358544680 0.919180100 0.626541340 C15 C 0.337713660 1.130893120 0.346222310 C16 C 0.348371110 1.069675050 0.663973880 C17 C 0.330754660 1.199780030 0.247126750 C18 C 0.330523970 1.286745450 0.564626770 C19 C 0.327233690 1.276421880 0.355735830 C20 C 0.337386150 1.219245350 0.662464040 N1 N 0.368508540 0.772742100 0.598536290 N2 N 0.341247750 1.054284340 0.239762570 O1 O 0.358243200 0.751335320 -0.008532960 O2 O 0.351512980 1.075691040 0.846831570 H1 H 0.371230870 0.778308760 0.748735200 H2 H 0.348532700 0.900840050 0.050374020 H3 H 0.381581780 0.634823340 0.752590830 H4 H 0.382045070 0.479845410 0.190509060 H5 H 0.387913430 0.497965630 0.560566640 H6 H 0.369608280 0.602616850 0.014933700 H7 H 0.338525460 1.048717620 0.089563650 H8 H 0.361223660 0.926186400 0.787924960 H9 H 0.328174400 1.192203020 0.085707780 H10 H 0.327711020 1.347180870 0.647789310 H11 H 0.321842690 1.329060720 0.277731850 H12 H 0.340147910 1.224409510 0.823364920 C21 C 0.108509100 0.532741180 0.730441790 C22 C 0.118161490 0.381180390 0.666834250 C23 C 0.105043250 0.533872140 0.523367470 C24 C 0.105408600 0.605508770 0.857971170 C25 C 0.114486850 0.386514750 0.462257700 C26 C 0.115360010 0.454880170 0.813167090 C27 C 0.117299330 0.315061030 0.325613420 C28 C 0.127288200 0.234160000 0.595283160 C29 C 0.123603970 0.240154860 0.392232570 C30 C 0.124570170 0.304223090 0.729922210 C31 C 0.095438570 0.680806940 0.577262760 C32 C 0.085786250 0.832367800 0.640870430 C33 C 0.098904490 0.679676050 0.784337220 C34 C 0.098539040 0.608039390 0.449733290 C35 C 0.089460890 0.827033440 0.845446980 C36 C 0.088587620 0.758667980 0.494537370 C37 C 0.086648450 0.898487130 0.982091360 C38 C 0.076659650 0.979388220 0.712421750 C39 C 0.080343870 0.973393360 0.915472350 C40 C 0.079377680 0.909325130 0.577782710 N3 N 0.108191290 0.461403890 0.397759200 N4 N 0.095756410 0.752144330 0.909945390 O3 O 0.118436440 0.452719870 0.992576920 O4 O 0.085511370 0.760828390 0.315127900 H13 H 0.105451110 0.463598950 0.250672340 H14 H 0.108256640 0.601927160 1.015394260 H15 H 0.114469300 0.319280970 0.168485970 H16 H 0.132234270 0.175053870 0.645341020 H17 H 0.125692570 0.185474090 0.285528810 H18 H 0.127257510 0.302438740 0.887855480 H19 H 0.098496570 0.749949170 1.057032210 H20 H 0.095691000 0.611621000 0.292310190 H21 H 0.089478510 0.894267280 1.139218860 H22 H 0.071713640 1.038494430 0.662364040 H23 H 0.078255300 1.028074230 1.022176150 H24 H 0.076690290 0.911109510 0.419849350 #END data_-166.220_quin_opt_5_7121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 25.6556 _cell_length_b 14.7844 _cell_length_c 4.4063 _cell_angle_alpha 109.4085 _cell_angle_beta 87.6147 _cell_angle_gamma 109.8003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085085290 0.910078830 0.349571600 C2 C 0.088812290 1.066316300 0.231703820 C3 C 0.138538890 0.965212360 0.516334790 C4 C 0.058264210 0.808713340 0.328723160 C5 C 0.142008710 1.116956530 0.401077570 C6 C 0.057266860 0.959042830 0.196776380 C7 C 0.171253530 1.219551370 0.430744650 C8 C 0.094908870 1.220482440 0.125354790 C9 C 0.147776330 1.270113050 0.294225630 C10 C 0.066086450 1.119730890 0.095697740 C11 C 0.136838020 0.815752330 0.636999700 C12 C 0.133111040 0.659514820 0.754867340 C13 C 0.083384440 0.760618760 0.470236370 C14 C 0.163659100 0.917117780 0.657848310 C15 C 0.079914620 0.608874580 0.585493590 C16 C 0.164656450 0.766788300 0.789795090 C17 C 0.050669800 0.506279780 0.555826350 C18 C 0.127014480 0.505348660 0.861216070 C19 C 0.074147020 0.455718060 0.692345220 C20 C 0.155836900 0.606100220 0.890873110 N1 N 0.164917910 1.065813050 0.535923840 N2 N 0.057005410 0.660018030 0.450647490 O1 O 0.010848600 0.912349440 0.050993110 O2 O 0.211074750 0.813481640 0.935577910 H1 H 0.202867470 1.103549560 0.656203000 H2 H 0.017415940 0.769312950 0.198883340 H3 H 0.212122680 1.258334390 0.560969390 H4 H 0.077039560 1.261069940 0.019618500 H5 H 0.170684840 1.349180280 0.318679390 H6 H 0.025225150 1.078509030 -0.032484420 H7 H 0.019055840 0.622281600 0.330368300 H8 H 0.204507360 0.956518180 0.787688130 H9 H 0.009800670 0.467496690 0.425601640 H10 H 0.144883810 0.464761130 0.966952220 H11 H 0.051238530 0.376650760 0.667891480 H12 H 0.196698200 0.647322050 1.019055440 C21 C 0.390569240 0.501441450 0.317172370 C22 C 0.390496000 0.655046810 0.195404030 C23 C 0.338015640 0.446306920 0.139670380 C24 C 0.415202440 0.452903670 0.458985370 C25 C 0.338095240 0.595859130 0.021931380 C26 C 0.419749150 0.610373400 0.353819580 C27 C 0.311049540 0.640534990 -0.127156500 C28 C 0.387987280 0.801462610 0.068782600 C29 C 0.335894050 0.741934500 -0.103080410 C30 C 0.414650630 0.757836360 0.215544550 C31 C 0.336208280 0.295327410 0.250987220 C32 C 0.336281500 0.141722030 0.372755740 C33 C 0.388761860 0.350461930 0.428489390 C34 C 0.311575080 0.343865120 0.109174130 C35 C 0.388682260 0.200909720 0.546228380 C36 C 0.307028370 0.186395390 0.214339920 C37 C 0.415727960 0.156233930 0.695316350 C38 C 0.338790200 -0.004693710 0.499377430 C39 C 0.390883420 0.054834410 0.671240440 C40 C 0.312126850 0.038932540 0.352615480 N3 N 0.313809470 0.495021160 -0.000341630 N4 N 0.412968030 0.301747610 0.568501310 O3 O 0.465413840 0.659464040 0.507080880 O4 O 0.261363640 0.137304790 0.061079070 H13 H 0.276467200 0.454234230 -0.125889610 H14 H 0.455427140 0.497881290 0.592731700 H15 H 0.270788790 0.594937640 -0.260339420 H16 H 0.406946770 0.880825340 0.085628970 H17 H 0.314677810 0.775557910 -0.219020220 H18 H 0.454845870 0.800914470 0.350505630 H19 H 0.450310320 0.342534630 0.694049200 H20 H 0.271350380 0.298887500 -0.024572200 H21 H 0.455988690 0.201831200 0.828499360 H22 H 0.319830680 -0.084056450 0.482531240 H23 H 0.412099640 0.021210910 0.787180350 H24 H 0.271931600 -0.004145640 0.217654320 #END data_-166.220_quin_opt_5_6128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z _cell_length_a 14.4662 _cell_length_b 22.5315 _cell_length_c 7.1456 _cell_angle_alpha 90.0002 _cell_angle_beta 127.6518 _cell_angle_gamma 89.9999 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374384570 0.893548130 0.561573410 C2 C 0.374770160 1.004573170 0.560689370 C3 C 0.494934490 0.894965250 0.756254840 C4 C 0.317790210 0.839170250 0.471003210 C5 C 0.494949350 1.002923840 0.754725910 C6 C 0.307559640 0.949338460 0.452877380 C7 C 0.557089720 1.056423450 0.854351990 C8 C 0.380758590 1.112345460 0.569039810 C9 C 0.500227770 1.110204100 0.761913730 C10 C 0.319488540 1.059892770 0.470750680 C11 C 0.498905400 0.787360230 0.764352800 C12 C 0.498519840 0.676335170 0.765236770 C13 C 0.378355510 0.785943080 0.569671290 C14 C 0.555499760 0.841738070 0.854923090 C15 C 0.378340640 0.677984490 0.571200230 C16 C 0.565730340 0.731569860 0.873048920 C17 C 0.316200270 0.624484920 0.471574050 C18 C 0.492531430 0.568562900 0.756886160 C19 C 0.373062240 0.570704260 0.564012250 C20 C 0.553801470 0.621015580 0.855175290 N1 N 0.550537680 0.949120840 0.845157570 N2 N 0.322752330 0.731787460 0.480768660 O1 O 0.202816430 0.948965760 0.283729340 O2 O 0.670473600 0.731942560 1.042196720 H1 H 0.636247260 0.949034850 0.983925630 H2 H 0.225518430 0.840083760 0.321922640 H3 H 0.649425790 1.055067690 1.003433530 H4 H 0.337365400 1.154814670 0.498458160 H5 H 0.548981040 1.151155700 0.840144950 H6 H 0.227294440 1.059473730 0.321892680 H7 H 0.237042700 0.731873500 0.342000580 H8 H 0.647771550 0.840824560 1.004003660 H9 H 0.223864230 0.625840630 0.322492540 H10 H 0.535924650 0.526093660 0.827467740 H11 H 0.324309020 0.529752600 0.485781030 H12 H 0.645995590 0.621434590 1.004033380 C21 C -0.001094420 0.393548160 0.264352850 C22 C -0.001480060 0.504573200 0.265236610 C23 C -0.121644340 0.394965230 0.069671410 C24 C 0.055499960 0.339170300 0.354923180 C25 C -0.121659250 0.502923820 0.071200080 C26 C 0.065730480 0.449338520 0.373048740 C27 C -0.183799640 0.556423400 -0.028426130 C28 C -0.007468530 0.612345490 0.256885910 C29 C -0.126937720 0.610204070 0.064012000 C30 C 0.053801540 0.559892830 0.355175160 C31 C -0.125615200 0.287360200 0.061573720 C32 C -0.125229600 0.176335140 0.060690030 C33 C -0.005065310 0.285943110 0.256255230 C34 C -0.182209590 0.341738020 -0.028996700 C35 C -0.005050400 0.177984510 0.254726560 C36 C -0.192440120 0.231569800 -0.047122260 C37 C 0.057090000 0.124484970 0.354352860 C38 C -0.119241140 0.068562860 0.069040900 C39 C 0.000228050 0.070704280 0.261914810 C40 C -0.180511210 0.121015520 -0.029248360 N3 N -0.177247550 0.449120790 -0.019231440 N4 N 0.050537890 0.231787510 0.345158000 O3 O 0.170473700 0.448965870 0.542196780 O4 O -0.297183380 0.231942450 -0.216270060 H13 H -0.262957140 0.449034760 -0.157999510 H14 H 0.147771740 0.340083850 0.504003750 H15 H -0.276135720 0.555067600 -0.177507660 H16 H 0.035924640 0.654814730 0.327467450 H17 H -0.175691000 0.651155650 -0.014219330 H18 H 0.145995640 0.559473830 0.504033160 H19 H 0.136247520 0.231873590 0.483926070 H20 H -0.274481380 0.340824470 -0.178077270 H21 H 0.149426030 0.125840720 0.503434380 H22 H -0.162634340 0.026093610 -0.001540570 H23 H 0.048981290 0.029752650 0.340146120 H24 H -0.272705320 0.121434480 -0.178106450 #END data_-166.203_quin_opt_15_2765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.8587 _cell_length_b 7.0594 _cell_length_c 22.652 _cell_angle_alpha 90.0 _cell_angle_beta 136.327 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326915080 1.006210910 0.031951550 C2 C 0.404674010 1.034258240 0.188449830 C3 C 0.326140490 1.206831880 0.027448730 C4 C 0.289686740 0.898786660 -0.041649140 C5 C 0.401730430 1.233488400 0.179637340 C6 C 0.366968640 0.908963760 0.114205510 C7 C 0.438288570 1.349927230 0.251707410 C8 C 0.480115330 1.070839610 0.340071160 C9 C 0.476830670 1.268764140 0.330601580 C10 C 0.444261190 0.956093920 0.269425910 C11 C 0.250781130 1.186912180 -0.124445960 C12 C 0.173022150 1.158864870 -0.280944280 C13 C 0.251555670 0.986291230 -0.119943180 C14 C 0.288009470 1.294336460 -0.050845320 C15 C 0.175965730 0.959634710 -0.272131800 C16 C 0.210727570 1.284159350 -0.206699970 C17 C 0.139407600 0.843195860 -0.344201810 C18 C 0.097580790 1.122283500 -0.432565600 C19 C 0.100865440 0.924358970 -0.423096020 C20 C 0.133434920 1.237029190 -0.361920360 N1 N 0.363206540 1.312540360 0.100784160 N2 N 0.214489620 0.880582780 -0.193278660 O1 O 0.368248540 0.734864200 0.119329730 O2 O 0.209447570 1.458258940 -0.211824220 H1 H 0.361992080 1.454978590 0.096066800 H2 H 0.291667200 0.745711720 -0.035388600 H3 H 0.435964380 1.502977510 0.244811610 H4 H 0.510521920 1.009249780 0.402288740 H5 H 0.504813240 1.359876850 0.385708120 H6 H 0.445331130 0.802835280 0.273809720 H7 H 0.215704130 0.738144500 -0.188561210 H8 H 0.286029010 1.447411390 -0.057105860 H9 H 0.141731730 0.690145620 -0.337306110 H10 H 0.067174140 1.183873360 -0.494783220 H11 H 0.072882820 0.833246300 -0.478202650 H12 H 0.132364980 1.390287850 -0.366304210 #END data_-166.201_quin_opt_15_10343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2933 _cell_length_b 7.0987 _cell_length_c 18.314 _cell_angle_alpha 90.0 _cell_angle_beta 79.6764 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352882890 1.089300370 0.228431040 C2 C 0.429284510 1.102150410 0.308451850 C3 C 0.353858510 0.889897100 0.233495710 C4 C 0.315441450 1.176369290 0.187377570 C5 C 0.428169050 0.903005490 0.311266360 C6 C 0.391276740 1.206711680 0.266390680 C7 C 0.464987290 0.806631310 0.351900520 C8 C 0.503417050 1.105301960 0.386361530 C9 C 0.501967910 0.907277120 0.388790460 C10 C 0.467331120 1.200373120 0.346493640 C11 C 0.279761600 0.870206420 0.156156990 C12 C 0.203359990 0.857356350 0.076136130 C13 C 0.278786000 1.069609660 0.151092270 C14 C 0.317203000 0.783137460 0.197210460 C15 C 0.204475450 1.056501270 0.073321620 C16 C 0.241367710 0.752795080 0.118197340 C17 C 0.167657250 1.152875480 0.032687460 C18 C 0.129227500 0.854204810 -0.001773600 C19 C 0.130676650 1.052229650 -0.004202530 C20 C 0.165313440 0.759133640 0.038094290 N1 N 0.391162140 0.804455710 0.274333560 N2 N 0.241482330 1.155051020 0.110254410 O1 O 0.391015960 1.380069630 0.262614600 O2 O 0.241628550 0.579437090 0.121973320 H1 H 0.391029920 0.662483620 0.277253790 H2 H 0.316078380 1.329247820 0.184928290 H3 H 0.464069720 0.653613880 0.353998570 H4 H 0.532624750 1.182285280 0.415535850 H5 H 0.530138940 0.831530370 0.419951110 H6 H 0.467033860 1.352945710 0.343111870 H7 H 0.241614570 1.297023160 0.107334240 H8 H 0.316566060 0.630258940 0.199659740 H9 H 0.168574800 1.305892840 0.030589350 H10 H 0.100019820 0.777221450 -0.030947970 H11 H 0.102505590 1.127976330 -0.035363240 H12 H 0.165610650 0.606561010 0.041476060 #END data_-166.197_quin_opt_18_11351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 13.4984 _cell_length_b 13.0464 _cell_length_c 8.6172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.719061530 0.346056340 0.878186020 C2 C 0.646269360 0.339349190 1.144964170 C3 C 0.723130150 0.237373590 0.878826660 C4 C 0.752329640 0.400142040 0.748785270 C5 C 0.652374470 0.231188830 1.138273260 C6 C 0.679709240 0.403063490 1.013782730 C7 C 0.619871850 0.172144540 1.265408300 C8 C 0.575776710 0.327760320 1.403751880 C9 C 0.582185580 0.220271070 1.395902230 C10 C 0.607654280 0.385968510 1.279130240 C11 C 0.793755600 0.239927550 0.620094030 C12 C 0.866547840 0.246634690 0.353315880 C13 C 0.789687050 0.348610290 0.619453390 C14 C 0.760487480 0.185841830 0.749494670 C15 C 0.860442730 0.354795050 0.360006780 C16 C 0.833107880 0.182920370 0.484497200 C17 C 0.892945350 0.413839350 0.232871860 C18 C 0.937040570 0.258223560 0.094528270 C19 C 0.930631700 0.365712820 0.102377920 C20 C 0.905163000 0.200015370 0.219149910 N1 N 0.689999220 0.184203680 1.007738570 N2 N 0.822817980 0.401780180 0.490541360 O1 O 0.675602600 0.497443770 1.015283420 O2 O 0.837214670 0.088540100 0.482996620 H1 H 0.693451870 0.106945160 1.005457050 H2 H 0.747923530 0.483221710 0.753109350 H3 H 0.624621450 0.089048110 1.260055340 H4 H 0.546090160 0.364408320 1.506772500 H5 H 0.557330380 0.173997590 1.493173830 H6 H 0.604088380 0.469043040 1.280224870 H7 H 0.819365260 0.479038730 0.492823000 H8 H 0.764893590 0.102762160 0.745170590 H9 H 0.888195820 0.496935750 0.238224700 H10 H 0.966727190 0.221575550 -0.008492360 H11 H 0.955486970 0.411986270 0.005106200 H12 H 0.908728890 0.116940830 0.218055160 C21 C 0.293560590 0.653943660 0.878186020 C22 C 0.366352760 0.660650810 1.144964170 C23 C 0.289491970 0.762626410 0.878826660 C24 C 0.260292480 0.599857960 0.748785270 C25 C 0.360247650 0.768811170 1.138273260 C26 C 0.332912880 0.596936510 1.013782730 C27 C 0.392750270 0.827855460 1.265408300 C28 C 0.436845410 0.672239670 1.403751880 C29 C 0.430436540 0.779728930 1.395902230 C30 C 0.404967840 0.614031490 1.279130240 C31 C 0.218866530 0.760072450 0.620094030 C32 C 0.146074280 0.753365320 0.353315870 C33 C 0.222935070 0.651389720 0.619453390 C34 C 0.252134640 0.814158170 0.749494670 C35 C 0.152179390 0.645204960 0.360006780 C36 C 0.179514240 0.817079630 0.484497200 C37 C 0.119676770 0.586160650 0.232871850 C38 C 0.075581550 0.741776440 0.094528270 C39 C 0.081990420 0.634287180 0.102377920 C40 C 0.107459120 0.799984630 0.219149910 N3 N 0.322622900 0.815796320 1.007738570 N4 N 0.189804150 0.598219820 0.490541360 O3 O 0.337019520 0.502556230 1.015283410 O4 O 0.175407450 0.911459900 0.482996620 H13 H 0.319170250 0.893054840 1.005457050 H14 H 0.264698590 0.516778290 0.753109350 H15 H 0.388000670 0.910951890 1.260055340 H16 H 0.466531960 0.635591680 1.506772500 H17 H 0.455291740 0.826002410 1.493173830 H18 H 0.408533740 0.530956960 1.280224870 H19 H 0.193256860 0.520961270 0.492822990 H20 H 0.247728530 0.897237840 0.745170590 H21 H 0.124426300 0.503064250 0.238224700 H22 H 0.045894930 0.778424450 -0.008492360 H23 H 0.057135160 0.588013740 0.005106200 H24 H 0.103893230 0.883059180 0.218055160 #END data_-166.196_quin_opt_20_7546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z _cell_length_a 32.0152 _cell_length_b 7.0632 _cell_length_c 16.7121 _cell_angle_alpha 90.0 _cell_angle_beta 51.9932 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100832600 0.900243650 0.377728620 C2 C 0.022598590 0.926649950 0.378708680 C3 C 0.104385040 1.100741150 0.373713660 C4 C 0.137004780 0.793677260 0.379184180 C5 C 0.028312410 1.125796750 0.374632770 C6 C 0.058991190 0.802228270 0.380455180 C7 C -0.007045400 1.241391430 0.373029350 C8 C -0.053154240 0.961642470 0.379546290 C9 C -0.047116800 1.159490090 0.375477910 C10 C -0.018492620 0.847721300 0.381101490 C11 C 0.180336910 1.082422350 0.372735880 C12 C 0.258570950 1.056016070 0.371755750 C13 C 0.176784500 0.881924860 0.376750770 C14 C 0.144164740 1.188988770 0.371280350 C15 C 0.252857130 0.856869270 0.375831660 C16 C 0.222178340 1.180437760 0.370009350 C17 C 0.288214920 0.741274560 0.377435040 C18 C 0.334323800 1.021023530 0.370918040 C19 C 0.328286360 0.823175910 0.374986420 C20 C 0.299662180 1.134944710 0.369362840 N1 N 0.068343380 1.205591520 0.372252790 N2 N 0.212826180 0.777074530 0.378211680 O1 O 0.055296480 0.628224450 0.383960840 O2 O 0.225873090 1.354441590 0.366503520 H1 H 0.071585330 1.347979320 0.369564700 H2 H 0.132883760 0.640664810 0.382254460 H3 H -0.002592650 1.394378850 0.369896020 H4 H -0.084736900 0.899466930 0.381417340 H5 H -0.074145520 1.249959030 0.374239040 H6 H -0.021684330 0.694549740 0.384198590 H7 H 0.209584170 0.634686680 0.380899800 H8 H 0.148285760 1.342001220 0.368210070 H9 H 0.283762220 0.588287180 0.380568350 H10 H 0.365906500 1.083199090 0.369046920 H11 H 0.355315130 0.732707020 0.376225260 H12 H 0.302853900 1.288116290 0.366265770 C21 C 0.097217210 0.385594400 0.619822280 C22 C 0.019372270 0.360700810 0.619513580 C23 C 0.098110360 0.185034410 0.623511130 C24 C 0.134478220 0.491458430 0.618194460 C25 C 0.022394580 0.161449760 0.623245870 C26 C 0.057049310 0.484415360 0.617619150 C27 C -0.014148740 0.046541940 0.625000790 C28 C -0.056079640 0.327173250 0.619312000 C29 C -0.052727340 0.129215090 0.623035770 C30 C -0.020266260 0.440421090 0.617609250 C31 C 0.173664290 0.201884750 0.623826070 C32 C 0.251509220 0.226778320 0.624134840 C33 C 0.172771130 0.402444720 0.620137290 C34 C 0.136403320 0.096020700 0.625453850 C35 C 0.248486910 0.426029370 0.620402540 C36 C 0.213832230 0.103063750 0.626029160 C37 C 0.285030190 0.540937220 0.618647660 C38 C 0.326961080 0.260305890 0.624336510 C39 C 0.323608780 0.458264060 0.620612740 C40 C 0.291147700 0.147058050 0.626039270 N3 N 0.060977620 0.080883870 0.625145690 N4 N 0.209903910 0.506595230 0.618502680 O3 O 0.055674360 0.658485230 0.614402030 O4 O 0.215207130 -0.071006120 0.629246450 H13 H 0.062437940 -0.061562360 0.627595150 H14 H 0.132386550 0.644545830 0.615385910 H15 H -0.011764860 -0.106526790 0.627869590 H16 H -0.086524560 0.389957190 0.617818600 H17 H -0.080671710 0.039271260 0.624387290 H18 H -0.021408600 0.593649600 0.614765550 H19 H 0.208443550 0.649041520 0.616053200 H20 H 0.138494980 -0.057066710 0.628262400 H21 H 0.282646340 0.694005910 0.615778890 H22 H 0.357406000 0.197521950 0.625829980 H23 H 0.351553190 0.548207850 0.619261260 H24 H 0.292290090 -0.006170480 0.628882930 #END data_-166.170_quin_opt_15_19547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.5643 _cell_length_b 7.0792 _cell_length_c 14.0578 _cell_angle_alpha 90.0 _cell_angle_beta 141.4521 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455983950 1.092302750 0.475819100 C2 C 0.376911110 1.112001160 0.211286350 C3 C 0.457730970 1.292595380 0.479386070 C4 C 0.493416540 0.989076070 0.602163110 C5 C 0.380839240 1.311130040 0.222111790 C6 C 0.414717860 0.990983090 0.339027520 C7 C 0.344153720 1.423431270 0.098206700 C8 C 0.300274610 1.140474610 -0.045129400 C9 C 0.304538350 1.338335090 -0.033179370 C10 C 0.336237670 1.029783610 0.076314390 C11 C 0.534453610 1.280770140 0.736089460 C12 C 0.613526470 1.261071750 1.000622220 C13 C 0.532706620 1.080477530 0.732522510 C14 C 0.497021040 1.383996850 0.609745570 C15 C 0.609598350 1.061942870 0.989796790 C16 C 0.575719730 1.382089840 0.872881160 C17 C 0.646283850 0.949641610 1.113701770 C18 C 0.690162980 1.232598280 1.257037880 C19 C 0.685899230 1.034737810 1.245087850 C20 C 0.654199920 1.343289290 1.135594090 N1 N 0.420438320 1.394121500 0.353493200 N2 N 0.569999290 0.978951440 0.858415490 O1 O 0.412587230 0.817105120 0.333887910 O2 O 0.577850380 1.555967810 0.878020680 H1 H 0.422438650 1.536424600 0.358738840 H2 H 0.490658470 0.836100320 0.594659250 H3 H 0.347234960 1.576410310 0.106734550 H4 H 0.269027280 1.075775050 -0.148801830 H5 H 0.276481050 1.426281040 -0.127938290 H6 H 0.334425670 0.876727970 0.072014590 H7 H 0.567998910 0.836648300 0.853169730 H8 H 0.499779120 1.536972610 0.617249440 H9 H 0.643202650 0.796662620 1.105174040 H10 H 0.721410320 1.297297870 1.360710320 H11 H 0.713956580 0.946791910 1.339846890 H12 H 0.656011940 1.496344960 1.139894000 #END data_-166.149_quin_opt_5_12856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.6271 _cell_length_b 7.068 _cell_length_c 15.8431 _cell_angle_alpha 90.0 _cell_angle_beta 101.8579 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101766510 0.975020680 -0.049557120 C2 C 0.184038470 1.004838330 0.106258150 C3 C 0.099644040 1.175404110 -0.055138890 C4 C 0.063001090 0.866852930 -0.122341710 C5 C 0.179612480 1.203781180 0.096406060 C6 C 0.144867720 0.878807570 0.032950550 C7 C 0.217621190 1.320939160 0.167599100 C8 C 0.263817780 1.043128700 0.257138800 C9 C 0.259035360 1.240759170 0.246643370 C10 C 0.226536780 0.927677650 0.187367170 C11 C 0.019895980 1.153763470 -0.206454350 C12 C -0.062376050 1.123945840 -0.362269630 C13 C 0.022018380 0.953380070 -0.200872590 C14 C 0.058661410 1.261931250 -0.133669820 C15 C -0.057950060 0.925003000 -0.352417540 C16 C -0.023205230 1.249976610 -0.288962080 C17 C -0.095958780 0.807844990 -0.423610520 C18 C -0.142155440 1.085655470 -0.513150230 C19 C -0.137373020 0.888025000 -0.502654810 C20 C -0.104874440 1.201106510 -0.443378610 N1 N 0.138238510 1.281853370 0.017404340 N2 N -0.016576080 0.846930830 -0.273415880 O1 O 0.147356610 0.704928440 0.039003420 O2 O -0.025694260 1.423855750 -0.295014920 H1 H 0.136075290 1.424111610 0.011860120 H2 H 0.066088190 0.713990940 -0.115259730 H3 H 0.214154140 1.473767240 0.159905460 H4 H 0.296471070 0.982311510 0.319466060 H5 H 0.288123060 1.332420820 0.301057440 H6 H 0.228670920 0.774612030 0.192564310 H7 H -0.014412800 0.704672540 -0.267871590 H8 H 0.055574310 1.414793230 -0.140751800 H9 H -0.092491800 0.655016950 -0.415916960 H10 H -0.174808800 1.146472680 -0.575477510 H11 H -0.166460790 0.796363390 -0.557068950 H12 H -0.107008570 1.354172160 -0.448575810 #END data_-166.143_quin_opt_5_193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.0613 _cell_length_b 7.0676 _cell_length_c 13.9974 _cell_angle_alpha 90.0 _cell_angle_beta 89.7728 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504886680 0.788738380 0.238747340 C2 C 0.423294670 0.759240860 0.394048850 C3 C 0.506059180 0.588365890 0.232459870 C4 C 0.543774000 0.896747280 0.166528530 C5 C 0.426749060 0.560299060 0.383519020 C6 C 0.462659480 0.885108430 0.321386820 C7 C 0.388574580 0.443298730 0.454106640 C8 C 0.344139940 0.721263230 0.544379450 C9 C 0.347951910 0.523632080 0.533215670 C10 C 0.381582670 0.836559040 0.475210630 C11 C 0.585128300 0.609699150 0.081587320 C12 C 0.666720380 0.639196650 -0.073714190 C13 C 0.583955860 0.810071620 0.087874790 C14 C 0.546240980 0.501690230 0.153806060 C15 C 0.663265990 0.838138450 -0.063184350 C16 C 0.627355500 0.513329080 -0.001052230 C17 C 0.701440470 0.955138810 -0.133771900 C18 C 0.745875170 0.677174280 -0.224044710 C19 C 0.742063200 0.874805440 -0.212880940 C20 C 0.708432440 0.561878470 -0.154875890 N1 N 0.467344790 0.482073960 0.304453360 N2 N 0.622670260 0.916363530 0.015881230 O1 O 0.461002460 1.058980740 0.328046500 O2 O 0.629012660 0.339456750 -0.007711830 H1 H 0.468847840 0.339824330 0.298367590 H2 H 0.541423730 1.049606180 0.174146740 H3 H 0.391294470 0.290471170 0.445892930 H4 H 0.312098170 0.782201340 0.606752170 H5 H 0.318731390 0.432091810 0.587152260 H6 H 0.380181710 0.989618680 0.480939170 H7 H 0.621167140 1.058613200 0.021967070 H8 H 0.548591250 0.348831330 0.146187850 H9 H 0.698720640 1.107966320 -0.125558260 H10 H 0.777917000 0.616236160 -0.286417430 H11 H 0.771283790 0.966345660 -0.266817600 H12 H 0.709833410 0.408818810 -0.160604500 #END data_-166.143_quin_opt_5_12629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.0614 _cell_length_b 7.0676 _cell_length_c 20.6019 _cell_angle_alpha 90.0 _cell_angle_beta 42.7978 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.003539070 0.830669140 0.581588630 C2 C 0.240432550 0.801170880 0.426287100 C3 C -0.003921200 0.630296700 0.587876330 C4 C -0.107566910 0.938678390 0.653807340 C5 C 0.226448030 0.602229140 0.436817160 C6 C 0.128405890 0.927038800 0.498949010 C7 C 0.335209960 0.485228480 0.366229650 C8 C 0.469917810 0.763192540 0.275956490 C9 C 0.454941780 0.565561450 0.287120490 C10 C 0.363306440 0.878488670 0.345125200 C11 C -0.233862850 0.651630680 0.738748910 C12 C -0.470756390 0.681128920 0.894050440 C13 C -0.226402640 0.852003110 0.732461210 C14 C -0.122756940 0.543621410 0.666530270 C15 C -0.456771870 0.880070660 0.883520380 C16 C -0.358729740 0.555261010 0.821388610 C17 C -0.565533730 0.997071350 0.954107830 C18 C -0.700241640 0.719107270 1.044380980 C19 C -0.685265610 0.916738360 1.033216980 C20 C -0.593630270 0.603811140 0.975212270 N1 N 0.106786530 0.524004430 0.515882930 N2 N -0.337110440 0.958295350 0.804454680 O1 O 0.136722840 1.100911060 0.492289140 O2 O -0.367046750 0.381388720 0.828048400 H1 H 0.099197490 0.381754830 0.521968870 H2 H -0.097598200 1.091537240 0.646188960 H3 H 0.324276140 0.332400970 0.374443530 H4 H 0.564332390 0.824130350 0.213583680 H5 H 0.538098760 0.474020930 0.233183990 H6 H 0.370436160 1.031548280 0.339396490 H7 H -0.329521270 1.100544990 0.798368680 H8 H -0.132725650 0.390762560 0.674148650 H9 H -0.554600040 1.149898810 0.945894010 H10 H -0.794656290 0.658169440 1.106753790 H11 H -0.768422720 1.008278840 1.087153550 H12 H -0.600760070 0.450751510 0.980941050 #END data_-166.137_quin_opt_14_5447 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.5857 _cell_length_b 6.6461 _cell_length_c 17.1804 _cell_angle_alpha 90.0 _cell_angle_beta 106.9167 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233618190 0.365150000 0.573281180 C2 C 0.292784620 0.045511610 0.524376460 C3 C 0.333275690 0.387197200 0.628838900 C4 C 0.158387500 0.509532940 0.570923070 C5 C 0.390488900 0.076258860 0.581136860 C6 C 0.208360730 0.189999770 0.517473480 C7 C 0.469827660 -0.064343380 0.586448550 C8 C 0.354861860 -0.263464740 0.479489290 C9 C 0.451716710 -0.231467330 0.536141380 C10 C 0.276777400 -0.125719850 0.474132650 C11 C 0.279556820 0.698059170 0.678211550 C12 C 0.220390370 1.017697550 0.727116320 C13 C 0.179899310 0.676011960 0.622653880 C14 C 0.354787520 0.553676370 0.680569660 C15 C 0.122686100 0.986950300 0.670355920 C16 C 0.304814290 0.873209540 0.734019250 C17 C 0.043347320 1.127552390 0.665044220 C18 C 0.158313100 1.326673730 0.772003540 C19 C 0.061458260 1.294676330 0.715351440 C20 C 0.236397570 1.188928840 0.777360180 N1 N 0.407556560 0.243199770 0.630849030 N2 N 0.105618450 0.820009530 0.620643760 O1 O 0.122230480 0.168381220 0.468816910 O2 O 0.390944490 0.894827920 0.782675920 H1 H 0.477923080 0.262216730 0.670757460 H2 H 0.083155760 0.486880540 0.527523380 H3 H 0.544848380 -0.040465680 0.630098260 H4 H 0.341792160 -0.395124360 0.440471600 H5 H 0.513435890 -0.338804030 0.540748600 H6 H 0.200924370 -0.144472880 0.431340480 H7 H 0.035251940 0.800992440 0.580735270 H8 H 0.430019260 0.576328770 0.723969350 H9 H -0.031673400 1.103674830 0.621394570 H10 H 0.171382790 1.458333350 0.811021280 H11 H -0.000260940 1.402013170 0.710744280 H12 H 0.312250610 1.207682030 0.820152350 #END data_-166.126_quin_opt_15_21275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.375 _cell_length_b 7.0825 _cell_length_c 41.8847 _cell_angle_alpha 90.0 _cell_angle_beta 135.2347 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.045581620 0.545036250 0.942991730 C2 C 0.186902430 0.552923920 1.019847750 C3 C -0.047746170 0.745153720 0.944021300 C4 C -0.157024630 0.447608240 0.905316620 C5 C 0.178312570 0.752201600 1.018763280 C6 C 0.074093180 0.437794980 0.981586010 C7 C 0.287699550 0.858798750 1.055823930 C8 C 0.412367740 0.569935270 1.094440150 C9 C 0.402772700 0.767996430 1.093017050 C10 C 0.305123950 0.464835340 1.058110040 C11 C -0.273203800 0.744780450 0.869511970 C12 C -0.505687920 0.736892800 0.792655950 C13 C -0.271039320 0.544663000 0.868482400 C14 C -0.161760850 0.842208500 0.907187040 C15 C -0.497098070 0.537615120 0.793740420 C16 C -0.392878670 0.852021760 0.830917650 C17 C -0.606484980 0.431017930 0.756679790 C18 C -0.731153240 0.719881430 0.718063580 C19 C -0.721558200 0.521820270 0.719486670 C20 C -0.623909460 0.824981350 0.754393690 N1 N 0.063258000 0.840903170 0.981549130 N2 N -0.382043560 0.448913580 0.830954530 O1 O 0.077775980 0.263978340 0.981283980 O2 O -0.396561550 1.025838390 0.831219710 H1 H 0.059504110 0.983206990 0.981490260 H2 H -0.151192160 0.294552940 0.905915790 H3 H 0.280913940 1.011901480 1.054929590 H4 H 0.503168690 0.500728780 1.123813540 H5 H 0.486465060 0.851577350 1.121380430 H6 H 0.308180200 0.311843990 1.057778850 H7 H -0.378289530 0.306609710 0.831013430 H8 H -0.167593320 0.995263800 0.906587870 H9 H -0.599699510 0.277915250 0.757574100 H10 H -0.821954260 0.789087930 0.688690190 H11 H -0.805250700 0.438239400 0.691123270 H12 H -0.626965770 0.977972740 0.754724850 #END data_-166.122_quin_opt_60_11980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 7.0782 _cell_length_b 32.7065 _cell_length_c 12.9988 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077688340 0.226171940 0.623135610 C2 C 0.082150450 0.302651240 0.623895450 C3 C 0.278023390 0.226630530 0.627018040 C4 C -0.018192190 0.188955860 0.621003920 C5 C 0.281746750 0.300999260 0.627698010 C6 C -0.031418770 0.264890740 0.621359130 C7 C 0.386828440 0.337586320 0.630048650 C8 C 0.095837180 0.376865460 0.624889500 C9 C 0.294232460 0.374877640 0.628653780 C10 C -0.007773220 0.340995970 0.622544500 C11 C 0.280961160 0.152487950 0.626542020 C12 C 0.276499070 0.076008640 0.625782110 C13 C 0.080626130 0.152029340 0.622659520 C14 C 0.376841720 0.189704010 0.628673750 C15 C 0.076902770 0.077660620 0.621979550 C16 C 0.390068300 0.113769130 0.628318540 C17 C -0.028178950 0.041073580 0.619628880 C18 C 0.262812340 0.001794430 0.624787950 C19 C 0.064417060 0.003782250 0.621023680 C20 C 0.366422740 0.037663920 0.627132950 N1 N 0.372235790 0.263697900 0.629078830 N2 N -0.013586240 0.114961950 0.620598770 O1 O -0.205452440 0.265083700 0.618001300 O2 O 0.564101990 0.113576170 0.631676190 H1 H 0.514700370 0.263269900 0.632013520 H2 H -0.171472450 0.189981420 0.618024300 H3 H 0.540178860 0.336256080 0.632968660 H4 H 0.025219460 0.406307040 0.623824050 H5 H 0.376651510 0.402878210 0.630520250 H6 H -0.160954730 0.341103070 0.619601010 H7 H -0.156050870 0.115389990 0.617664110 H8 H 0.530121970 0.188678450 0.631653370 H9 H -0.181529310 0.042403790 0.616708840 H10 H 0.333430090 -0.027647160 0.625853340 H11 H -0.018001930 -0.024218360 0.619157170 H12 H 0.519604270 0.037556790 0.630076490 #END data_-166.115_quin_opt_33_2407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,1/2+z _cell_length_a 6.7171 _cell_length_b 23.8337 _cell_length_c 11.3172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334006970 0.315855540 0.568063220 C2 C 0.371574290 0.253222960 0.392096450 C3 C 0.319828650 0.267265050 0.640027570 C4 C 0.322564490 0.368888980 0.619539620 C5 C 0.356313520 0.206509770 0.468684920 C6 C 0.361024110 0.310953150 0.438379640 C7 C 0.366871530 0.151767220 0.422030780 C8 C 0.407500910 0.190192060 0.224764290 C9 C 0.392136990 0.144038460 0.301692870 C10 C 0.397136720 0.244003310 0.270283790 C11 C 0.283116680 0.326233900 0.813285090 C12 C 0.245549220 0.388866480 0.989251880 C13 C 0.297294850 0.374824390 0.741320760 C14 C 0.294559200 0.273200480 0.761808760 C15 C 0.260809990 0.435579670 0.912663410 C16 C 0.256099590 0.331136300 0.942968740 C17 C 0.250251930 0.490322210 0.959317470 C18 C 0.209622400 0.451897370 1.156584000 C19 C 0.224986320 0.498050980 1.079655410 C20 C 0.219986590 0.398086120 1.111064500 N1 N 0.331245970 0.214753380 0.588282410 N2 N 0.285877590 0.427336080 0.793066000 O1 O 0.373652520 0.352688230 0.374491650 O2 O 0.243470850 0.289401220 1.006856710 H1 H 0.321135280 0.180803550 0.641238750 H2 H 0.334053860 0.404958910 0.561278620 H3 H 0.355114530 0.115926480 0.481015480 H4 H 0.427245560 0.183491730 0.130661850 H5 H 0.400128650 0.101661760 0.266721050 H6 H 0.408245000 0.280788140 0.214198360 H7 H 0.295988360 0.461285890 0.740109550 H8 H 0.283069840 0.237130540 0.820069760 H9 H 0.262008830 0.526162970 0.900332880 H10 H 0.189877610 0.458597710 1.250686460 H11 H 0.216994580 0.540427690 1.114627350 H12 H 0.208878370 0.361301310 1.167150010 C21 C 0.665993030 0.617494070 0.068063220 C22 C 0.628425710 0.680126650 -0.107903550 C23 C 0.680171350 0.666084570 0.140027570 C24 C 0.677435510 0.564460640 0.119539620 C25 C 0.643686480 0.726839840 -0.031315080 C26 C 0.638975890 0.622396460 -0.061620360 C27 C 0.633128470 0.781582400 -0.077969220 C28 C 0.592499090 0.743157550 -0.275235710 C29 C 0.607863010 0.789311160 -0.198307130 C30 C 0.602863280 0.689346300 -0.229716210 C31 C 0.716883320 0.607115720 0.313285090 C32 C 0.754450780 0.544483140 0.489251880 C33 C 0.702705150 0.558525220 0.241320760 C34 C 0.705440800 0.660149140 0.261808760 C35 C 0.739190010 0.497769950 0.412663410 C36 C 0.743900410 0.602213320 0.442968740 C37 C 0.749748070 0.443027410 0.459317470 C38 C 0.790377600 0.481452240 0.656584000 C39 C 0.775013680 0.435298640 0.579655410 C40 C 0.780013410 0.535263490 0.611064500 N3 N 0.668754030 0.718596240 0.088282410 N4 N 0.714122410 0.506013540 0.293066000 O3 O 0.626347480 0.580661380 -0.125508350 O4 O 0.756529150 0.643948400 0.506856710 H13 H 0.678864720 0.752546070 0.141238750 H14 H 0.665946140 0.528390710 0.061278620 H15 H 0.644885470 0.817423140 -0.018984520 H16 H 0.572754440 0.749857890 -0.369338150 H17 H 0.599871350 0.831687860 -0.233278960 H18 H 0.591755000 0.652561480 -0.285801640 H19 H 0.704011640 0.472063730 0.240109550 H20 H 0.716930160 0.696219080 0.320069760 H21 H 0.737991170 0.407186640 0.400332880 H22 H 0.810122390 0.474751910 0.750686460 H23 H 0.783005420 0.392921920 0.614627350 H24 H 0.791121630 0.572048310 0.667150010 #END data_-166.113_quin_opt_15_12890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.1034 _cell_length_b 7.0823 _cell_length_c 42.6307 _cell_angle_alpha 90.0 _cell_angle_beta 76.8935 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310458690 -0.391202190 0.895062380 C2 C 0.462087860 -0.370590930 0.933888830 C3 C 0.305538590 -0.190993800 0.894718380 C4 C 0.239455840 -0.494831620 0.876426180 C5 C 0.452951480 -0.171570740 0.932486330 C6 C 0.390458720 -0.492009780 0.915040790 C7 C 0.522487460 -0.058878860 0.950765540 C8 C 0.609033960 -0.341236550 0.971520400 C9 C 0.599253320 -0.143488140 0.969953680 C10 C 0.540848160 -0.452310020 0.953608320 C11 C 0.158457860 -0.203708410 0.857028670 C12 C 0.006828600 -0.224319660 0.818202230 C13 C 0.163377870 -0.403916790 0.857372680 C14 C 0.229460700 -0.100078950 0.875664850 C15 C 0.015964970 -0.423339840 0.819604730 C16 C 0.078457810 -0.102900790 0.837050240 C17 C -0.053571000 -0.536031760 0.801325540 C18 C -0.140117590 -0.253674040 0.780570700 C19 C -0.130336960 -0.451422450 0.782137410 C20 C -0.071931800 -0.142600580 0.798482770 N1 N 0.376255410 -0.089065610 0.913292760 N2 N 0.092661030 -0.505844940 0.838798280 O1 O 0.395916560 -0.665807600 0.915637620 O2 O 0.072999800 0.070897030 0.836453450 H1 H 0.371451130 0.053166850 0.912622110 H2 H 0.245929130 -0.647726260 0.877393460 H3 H 0.515345830 0.094015940 0.949657240 H4 H 0.669555330 -0.405552710 0.986665260 H5 H 0.652442480 -0.055244390 0.983930370 H6 H 0.545540860 -0.605295970 0.954098800 H7 H 0.097465420 -0.648077450 0.839468940 H8 H 0.222987410 0.052815690 0.874697570 H9 H -0.046429480 -0.688926510 0.802433830 H10 H -0.200639060 -0.189357860 0.765425840 H11 H -0.183526230 -0.539666160 0.768160710 H12 H -0.076624510 0.010385400 0.797992270 #END data_-166.094_quin_opt_15_21059__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2+y,+z 3 -x,-y,-z 4 1/2-x,1/2-y,-z _cell_length_a 13.0697 _cell_length_b 7.0628 _cell_length_c 32.8571 _cell_angle_alpha 90.1141 _cell_angle_beta 104.351 _cell_angle_gamma 95.6991 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285839430 0.550395280 0.677973830 C2 C 0.211498960 0.544487240 0.600060270 C3 C 0.292976730 0.752149150 0.677598900 C4 C 0.318417420 0.458869020 0.715847440 C5 C 0.220709260 0.745783240 0.601832730 C6 C 0.243992380 0.435214640 0.638477340 C7 C 0.189048260 0.846664990 0.564606630 C8 C 0.139642460 0.548181330 0.524462560 C9 C 0.149145990 0.748312930 0.526575980 C10 C 0.170687850 0.448683670 0.560956750 C11 C 0.365206520 0.765195860 0.753141610 C12 C 0.439547070 0.771103920 0.831055170 C13 C 0.358069290 0.563442010 0.753516540 C14 C 0.332628520 0.856722150 0.715268020 C15 C 0.430336770 0.569807920 0.829282710 C16 C 0.407053560 0.880376530 0.792638120 C17 C 0.461997780 0.468926130 0.866508780 C18 C 0.511403650 0.767409820 0.906652870 C19 C 0.501900130 0.567278220 0.904539440 C20 C 0.480358260 0.866907480 0.870158680 N1 N 0.260516000 0.842014580 0.639874060 N2 N 0.390530030 0.473576610 0.791241410 O1 O 0.237206760 0.259868140 0.638201110 O2 O 0.413839340 1.055723050 0.792914340 H1 H 0.266154420 0.985593600 0.640385250 H2 H 0.311635750 0.304315630 0.714730900 H3 H 0.196184940 1.001329580 0.566030540 H4 H 0.108245440 0.473037360 0.494437770 H5 H 0.124963620 0.827532940 0.498088790 H6 H 0.164764430 0.294355370 0.560778180 H7 H 0.384891530 0.329997530 0.790730190 H8 H 0.339410190 1.011275540 0.716384570 H9 H 0.454861170 0.314261610 0.865084910 H10 H 0.542800750 0.842553820 0.936677670 H11 H 0.526082560 0.488058270 0.933026670 H12 H 0.486281670 1.021235820 0.870337270 C21 C 0.178164800 0.859153690 0.824400730 C22 C 0.254789550 0.903132420 0.901922840 C23 C 0.182379570 1.060033360 0.821377770 C24 C 0.139170930 0.743906100 0.788305920 C25 C 0.256833380 1.102176210 0.896773910 C26 C 0.214864460 0.769880800 0.865586890 C27 C 0.295414430 1.226319730 0.932067640 C28 C 0.329392410 0.955188890 0.976981790 C29 C 0.331066090 1.152854860 0.971513690 C30 C 0.291529270 0.832886100 0.942392170 C31 C 0.108346600 1.024687510 0.746090970 C32 C 0.031721770 0.980708790 0.668568850 C33 C 0.104131750 0.823807850 0.749113920 C34 C 0.147340470 1.139935120 0.782185750 C35 C 0.029677930 0.781665000 0.673717780 C36 C 0.071646940 1.113960420 0.704904780 C37 C -0.008903130 0.657521460 0.638424070 C38 C -0.042881180 0.928652310 0.593509920 C39 C -0.044554860 0.730986350 0.598978020 C40 C -0.005018040 1.050955100 0.628099540 N3 N 0.221157760 1.173528950 0.857352840 N4 N 0.065353570 0.710312290 0.713138820 O3 O 0.211804100 0.595680670 0.868812430 O4 O 0.074707140 1.288160550 0.701679250 H13 H 0.223572350 1.316012980 0.854427730 H14 H 0.137303440 0.590917670 0.792016650 H15 H 0.296922710 1.379214000 0.928049840 H16 H 0.357574330 0.899677560 1.008081920 H17 H 0.360657630 1.249868720 0.998488030 H18 H 0.288784780 0.679527200 0.945166870 H19 H 0.062939040 0.567828220 0.716063970 H20 H 0.149207960 1.292923550 0.778475020 H21 H -0.010411470 0.504627220 0.642441840 H22 H -0.071063180 0.984163660 0.562409770 H23 H -0.074146480 0.633972520 0.572003640 H24 H -0.002273550 1.204314030 0.625324810 #END data_-166.093_quin_opt_60_2075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.2557 _cell_length_b 7.0811 _cell_length_c 32.0945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372698090 6.336547060 0.236046930 C2 C 0.370554060 6.315893580 0.313853020 C3 C 0.372749880 6.136278110 0.234492540 C4 C 0.373659970 6.440226790 0.199130460 C5 C 0.370710870 6.116812790 0.310157830 C6 C 0.371581760 6.437366650 0.276561050 C7 C 0.369724170 6.004069550 0.346340990 C8 C 0.368402500 6.286497700 0.389260040 C9 C 0.368580170 6.088688860 0.385235150 C10 C 0.369398130 6.397620820 0.353792590 C11 C 0.374713160 6.149035040 0.158989960 C12 C 0.376857250 6.169688500 0.081183860 C13 C 0.374661430 6.349303970 0.160544340 C14 C 0.373751240 6.045355280 0.195906400 C15 C 0.376700450 6.368769290 0.084879050 C16 C 0.375829460 6.048215420 0.118475810 C17 C 0.377687180 6.481512560 0.048695910 C18 C 0.379008920 6.199084390 0.005776840 C19 C 0.378831240 6.396893230 0.009801740 C20 C 0.378013290 6.087961270 0.041244300 N1 N 0.371828180 6.034299080 0.271274600 N2 N 0.375583100 6.451282980 0.123762250 O1 O 0.371510680 6.611217040 0.278513290 O2 O 0.375900700 5.874365020 0.116523580 H1 H 0.371709370 5.892029360 0.269400880 H2 H 0.373602530 6.593166390 0.201720970 H3 H 0.369847310 5.851128180 0.343439850 H4 H 0.367512220 6.350820660 0.419942030 H5 H 0.367797450 6.000406060 0.412906330 H6 H 0.369325020 6.550653460 0.355447010 H7 H 0.375701880 6.593552740 0.125636010 H8 H 0.373808690 5.892415680 0.193315900 H9 H 0.377564070 6.634453880 0.051597010 H10 H 0.379899270 6.134761410 -0.024905150 H11 H 0.379614000 6.485175980 -0.017869480 H12 H 0.378086360 5.934928600 0.039589850 #END data_-166.075_quin_opt_18_9352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 22.0802 _cell_length_b 6.7818 _cell_length_c 11.7085 _cell_angle_alpha 90.0 _cell_angle_beta 76.2019 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266590640 0.138095760 -0.864781870 C2 C 0.335236930 0.124328130 -1.068225770 C3 C 0.320226690 0.108319120 -0.820047320 C4 C 0.208291800 0.158785410 -0.787279610 C5 C 0.386810240 0.094934130 -1.018019660 C6 C 0.271751970 0.147625090 -0.993328060 C7 C 0.447003790 0.073075660 -1.091727780 C8 C 0.404343980 0.109723640 -1.263495180 C9 C 0.455300710 0.080542470 -1.212667120 C10 C 0.345171380 0.131186050 -1.191368930 C11 C 0.255619920 0.120815530 -0.621148940 C12 C 0.186973620 0.134583030 -0.417704990 C13 C 0.201983870 0.150592040 -0.665883440 C14 C 0.313918750 0.100125950 -0.698651120 C15 C 0.135400310 0.163977030 -0.467911100 C16 C 0.250458590 0.111286270 -0.492602670 C17 C 0.075206770 0.185835440 -0.394203070 C18 C 0.117866570 0.149187320 -0.222435630 C19 C 0.066909840 0.178368490 -0.273263680 C20 C 0.177039170 0.127724910 -0.294561880 N1 N 0.377947330 0.087831950 -0.897535940 N2 N 0.144263210 0.171079270 -0.588394750 O1 O 0.225680230 0.173409370 -1.033770180 O2 O 0.296530310 0.085501660 -0.452160550 H1 H 0.415442660 0.067126150 -0.863701600 H2 H 0.168465800 0.181292220 -0.825187510 H3 H 0.486573790 0.050500780 -1.052991150 H4 H 0.411554010 0.115226750 -1.358406920 H5 H 0.501901610 0.063571910 -1.268617440 H6 H 0.304565750 0.153915360 -1.226797270 H7 H 0.106767910 0.191785140 -0.622229210 H8 H 0.353744750 0.077619140 -0.660743220 H9 H 0.035636750 0.208410250 -0.432939570 H10 H 0.110656530 0.143684090 -0.127523850 H11 H 0.020308920 0.195338990 -0.217313240 H12 H 0.217644790 0.104995670 -0.259133460 C21 C 0.594334380 0.675243410 1.788942810 C22 C 0.624760680 0.827368140 1.961751450 C23 C 0.647561390 0.764285930 1.714747350 C24 C 0.554730990 0.559908010 1.740050490 C25 C 0.676968720 0.912013140 1.883014710 C26 C 0.580244990 0.703268570 1.918256230 C27 C 0.718784250 1.030091280 1.927019700 C28 C 0.656789840 0.978989210 2.125933580 C29 C 0.708547220 1.062464760 2.046880780 C30 C 0.615628200 0.863011670 2.083010900 C31 C 0.620029800 0.619822420 1.544499680 C32 C 0.589603480 0.467697780 1.371690990 C33 C 0.566802770 0.530779980 1.618695090 C34 C 0.659633210 0.735157720 1.593391940 C35 C 0.537395440 0.383052770 1.450427740 C36 C 0.634119200 0.591797160 1.415186200 C37 C 0.495579900 0.264974730 1.406422810 C38 C 0.557574290 0.316076880 1.207508890 C39 C 0.505816900 0.232601340 1.286561690 C40 C 0.598735920 0.432054430 1.250431570 N3 N 0.686653250 0.878652130 1.763924070 N4 N 0.527710920 0.416413690 1.569518300 O3 O 0.534235480 0.627062490 1.984060650 O4 O 0.680128660 0.668003510 1.349381740 H13 H 0.724278810 0.940218010 1.709454520 H14 H 0.514524940 0.494514650 1.799957560 H15 H 0.758872170 1.095005940 1.866386730 H16 H 0.649362000 1.005661160 2.219629170 H17 H 0.741088460 1.153667060 2.079809930 H18 H 0.575111770 0.795794100 2.140788680 H19 H 0.490085380 0.354847810 1.623987980 H20 H 0.699839250 0.800551080 1.533484860 H21 H 0.455491970 0.200060070 1.467055670 H22 H 0.565002110 0.289405020 1.113813250 H23 H 0.473275660 0.141399030 1.253632420 H24 H 0.639252370 0.499271900 1.192653720 #END data_-166.075_quin_opt_18_6902__fort16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 14.439 _cell_length_b 7.1016 _cell_length_c 15.1649 _cell_angle_alpha 90.0 _cell_angle_beta 91.5325 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824688060 0.152491110 0.402406920 C2 C 0.897667760 0.163891030 0.553791830 C3 C 0.824550490 0.352295270 0.401531610 C4 C 0.789486730 0.053505510 0.329557040 C5 C 0.895479550 0.362763900 0.548760160 C6 C 0.861950700 0.047214360 0.480040900 C7 C 0.930092020 0.470869990 0.620267040 C8 C 0.968520930 0.184287900 0.700584380 C9 C 0.966005770 0.381931940 0.694902520 C10 C 0.934565250 0.077712350 0.630495000 C11 C 0.753877800 0.348493680 0.254666840 C12 C 0.680898040 0.337093780 0.103281930 C13 C 0.754015310 0.148689550 0.255542150 C14 C 0.789079140 0.447479310 0.327516650 C15 C 0.683086250 0.138220910 0.108313600 C16 C 0.716615170 0.453770460 0.177032800 C17 C 0.648473780 0.030114790 0.036806780 C18 C 0.610044790 0.316696900 -0.043510570 C19 C 0.612559950 0.119052870 -0.037828710 C20 C 0.644000470 0.423272460 0.026578820 N1 N 0.859584190 0.449601740 0.474114480 N2 N 0.718981610 0.051383100 0.182959220 O1 O 0.862642520 -0.126303790 0.481968850 O2 O 0.715923200 0.627288620 0.175104910 H1 H 0.858914090 0.591631120 0.471937940 H2 H 0.790888330 -0.099244730 0.332959200 H3 H 0.928351770 0.623658990 0.616280690 H4 H 0.996857690 0.116550270 0.759491300 H5 H 0.992512960 0.466661620 0.749600180 H6 H 0.935124570 -0.075020340 0.632063500 H7 H 0.719651780 -0.090646330 0.185135820 H8 H 0.787677540 0.600229550 0.324114490 H9 H 0.650213960 -0.122674160 0.040793060 H10 H 0.581707970 0.384434560 -0.102417490 H11 H 0.586052690 0.034323230 -0.092526430 H12 H 0.643441160 0.576005170 0.025010250 C21 C 0.145547300 -0.136169420 0.933821510 C22 C 0.173104310 -0.126350870 0.771727150 C23 C 0.146036070 -0.335719510 0.929057870 C24 C 0.132032680 -0.047568950 1.014481210 C25 C 0.172789840 -0.325555140 0.771441150 C26 C 0.159313980 -0.020220960 0.853866070 C27 C 0.186133940 -0.423445250 0.691946930 C28 C 0.199927490 -0.126152550 0.614268070 C29 C 0.199479360 -0.324221790 0.614714380 C30 C 0.186818310 -0.029592690 0.692209870 C31 C 0.119439450 -0.352484730 1.086080730 C32 C 0.091882360 -0.362303300 1.248175110 C33 C 0.118950600 -0.152934660 1.090844400 C34 C 0.132954080 -0.441085240 1.005421100 C35 C 0.092196840 -0.163099030 1.248461110 C36 C 0.105672780 -0.468433230 1.166036240 C37 C 0.078852710 -0.065208880 1.327955270 C38 C 0.065059100 -0.362501610 1.405634150 C39 C 0.065507230 -0.164432370 1.405187840 C40 C 0.078168280 -0.459061470 1.327692350 N3 N 0.159461260 -0.422682790 0.848739010 N4 N 0.105525440 -0.065971420 1.171163310 O3 O 0.159111010 0.153240430 0.856753130 O4 O 0.105875600 -0.641894620 1.163149150 H13 H 0.159697610 -0.564742550 0.846976830 H14 H 0.132135670 0.105368950 1.015206910 H15 H 0.185869480 -0.576505790 0.691856330 H16 H 0.210456760 -0.050292860 0.553243810 H17 H 0.209720620 -0.401132080 0.553843010 H18 H 0.186628220 0.123072500 0.694885840 H19 H 0.105289140 0.076088400 1.172925420 H20 H 0.132851090 -0.594023140 1.004695400 H21 H 0.079117130 0.087851590 1.328045960 H22 H 0.054529760 -0.438361320 1.466658430 H23 H 0.055265920 -0.087522150 1.466059290 H24 H 0.078358390 -0.611726700 1.325016440 #END data_-166.075_quin_opt_18_4795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 15.1148 _cell_length_b 7.1426 _cell_length_c 22.6541 _cell_angle_alpha 42.6796 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301315830 0.304837190 0.235454690 C2 C 0.353825440 0.131032880 0.177830560 C3 C 0.242293570 0.483538810 0.163803530 C4 C 0.303490640 0.305227900 0.296876430 C5 C 0.293565710 0.314065500 0.107968670 C6 C 0.360892690 0.116922890 0.245923430 C7 C 0.288193640 0.323307920 0.043752210 C8 C 0.401961080 -0.029367670 0.118614610 C9 C 0.341828260 0.153390420 0.049421160 C10 C 0.407420550 -0.038904120 0.181769070 C11 C 0.189161920 0.658328460 0.217132730 C12 C 0.136652340 0.832132940 0.274756830 C13 C 0.248184200 0.479627020 0.288783860 C14 C 0.186987060 0.657937770 0.155711010 C15 C 0.196912060 0.649100320 0.344618720 C16 C 0.129585000 0.846242780 0.206664010 C17 C 0.202284180 0.639857890 0.408835150 C18 C 0.088516770 0.992533660 0.333972730 C19 C 0.148649590 0.809775570 0.403166180 C20 C 0.083057290 1.002070110 0.270818270 N1 N 0.240531460 0.482066040 0.103068600 N2 N 0.249946270 0.481099800 0.349518810 O1 O 0.412576290 -0.039710310 0.307738600 O2 O 0.077901500 1.002876320 0.144848760 H1 H 0.197915720 0.610565640 0.052744980 H2 H 0.349631760 0.165338980 0.350680540 H3 H 0.241853570 0.464076100 -0.009878580 H4 H 0.443576700 -0.161263370 0.122199630 H5 H 0.337106950 0.162203850 -0.000423690 H6 H 0.452859610 -0.176647430 0.236229070 H7 H 0.292562030 0.352600010 0.399842440 H8 H 0.140845940 0.797826690 0.101906900 H9 H 0.248624220 0.499089920 0.462465940 H10 H 0.046901170 1.124429540 0.330387680 H11 H 0.153370870 0.800962350 0.453011020 H12 H 0.037618190 1.139813430 0.216358290 C21 C 0.730165080 1.215606690 0.244907720 C22 C 0.624361750 1.524631060 0.119912660 C23 C 0.726718790 1.031507510 0.238898450 C24 C 0.783000550 1.152287690 0.308164560 C25 C 0.623813000 1.332517510 0.117394600 C26 C 0.678160470 1.475433090 0.184554190 C27 C 0.571748550 1.384776150 0.054897970 C28 C 0.521610320 1.815909980 -0.001667330 C29 C 0.521534840 1.623521280 -0.003598890 C30 C 0.572642820 1.765187880 0.059634890 C31 C 0.829266430 0.725329650 0.359818350 C32 C 0.935069740 0.416305120 0.484813470 C33 C 0.832712700 0.909428670 0.365827690 C34 C 0.776431020 0.788648560 0.296561540 C35 C 0.935618480 0.608418670 0.487331530 C36 C 0.881271100 0.465503160 0.420171910 C37 C 0.987682870 0.556160120 0.549828140 C38 C 1.037821080 0.125026120 0.606393500 C39 C 1.037896560 0.317414830 0.608325060 C40 C 0.986788580 0.175748220 0.545091280 N3 N 0.674087830 1.095720220 0.175948560 N4 N 0.885343720 0.845215870 0.428777590 O3 O 0.680343090 1.637795810 0.188803670 O4 O 0.879088370 0.303140210 0.415922520 H13 H 0.672798390 0.961935570 0.172808220 H14 H 0.783720340 1.298755670 0.310526440 H15 H 0.571410690 1.236923660 0.053063510 H16 H 0.481923450 2.002075830 -0.047909310 H17 H 0.481680110 1.661695600 -0.051496580 H18 H 0.574658920 1.907855390 0.063470800 H19 H 0.886633130 0.979000770 0.431917850 H20 H 0.775711230 0.642180580 0.294199660 H21 H 0.988020770 0.704012350 0.551662680 H22 H 1.077507930 -0.061139890 0.652635540 H23 H 1.077751320 0.279240240 0.656222820 H24 H 0.984772540 0.033080630 0.541255390 #END data_-166.075_quin_opt_18_7014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 20.4517 _cell_length_b 8.2006 _cell_length_c 9.1857 _cell_angle_alpha 90.0 _cell_angle_beta 103.1422 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699591550 0.104683930 0.619071890 C2 C 0.616764800 -0.025014030 0.408295160 C3 C 0.719323990 -0.053555950 0.674624060 C4 C 0.730456600 0.241457110 0.695018810 C5 C 0.638699340 -0.179186540 0.469525910 C6 C 0.646410060 0.126567650 0.480778770 C7 C 0.609469620 -0.322159030 0.397896830 C8 C 0.537370570 -0.158232870 0.206356260 C9 C 0.559544000 -0.310906030 0.268186880 C10 C 0.565954200 -0.017598330 0.276435810 C11 C 0.800408450 0.066458640 0.880927940 C12 C 0.883235190 0.196156600 1.091704770 C13 C 0.780676000 0.224698530 0.825375860 C14 C 0.769543450 -0.070314530 0.804981070 C15 C 0.861300640 0.350329110 1.030474010 C16 C 0.853589990 0.044574940 1.019221110 C17 C 0.890530320 0.493301590 1.102103040 C18 C 0.962629360 0.329375440 1.293643710 C19 C 0.940455920 0.482048600 1.231813090 C20 C 0.934045730 0.188740890 1.223564160 N1 N 0.688435370 -0.188769100 0.598645260 N2 N 0.811564660 0.359911690 0.901354720 O1 O 0.628628750 0.263056110 0.430872820 O2 O 0.871371220 -0.091913530 1.069127200 H1 H 0.703371300 -0.300070350 0.640100950 H2 H 0.713850450 0.360260320 0.648715000 H3 H 0.626388000 -0.440509430 0.445110550 H4 H 0.498199700 -0.151302540 0.104664960 H5 H 0.537389110 -0.421898490 0.213912710 H6 H 0.550377430 0.102638900 0.232673610 H7 H 0.796628700 0.471212920 0.859898880 H8 H 0.786149600 -0.189117730 0.851284880 H9 H 0.873611970 0.611652020 1.054889470 H10 H 1.001800210 0.322445110 1.395335110 H11 H 0.962610860 0.593041090 1.286087410 H12 H 0.949622540 0.068503690 1.267326410 C21 C 0.199874700 0.565721010 0.330559520 C22 C 0.116926240 0.694186750 0.457884980 C23 C 0.218946600 0.724230000 0.294078190 C24 C 0.231107740 0.429418760 0.286089410 C25 C 0.138205550 0.848660920 0.417946340 C26 C 0.146998410 0.543059670 0.415720710 C27 C 0.108578490 0.991185960 0.459708820 C28 C 0.037383200 0.826223750 0.579793040 C29 C 0.058905810 0.979202200 0.539500020 C30 C 0.066358270 0.686026700 0.538923380 C31 C 0.300125330 0.605421530 0.169440600 C32 C 0.383073780 0.476955780 0.042115030 C33 C 0.281053420 0.446912530 0.205921820 C34 C 0.268892340 0.741723770 0.213910700 C35 C 0.361794470 0.322481610 0.082053670 C36 C 0.353001670 0.628082850 0.084279410 C37 C 0.391421480 0.179956590 0.040291200 C38 C 0.462616760 0.344918790 -0.079793130 C39 C 0.441094140 0.191940340 -0.039500120 C40 C 0.433641690 0.485115840 -0.038923480 N3 N 0.187695640 0.858971840 0.338563200 N4 N 0.312304430 0.312170680 0.161436800 O3 O 0.129790110 0.406327980 0.448415390 O4 O 0.370209900 0.764814540 0.051584510 H13 H 0.202163200 0.970478980 0.311579330 H14 H 0.215005010 0.310387100 0.316282260 H15 H 0.124993540 1.109769110 0.428920380 H16 H -0.001596180 0.818719760 0.642310690 H17 H 0.036440290 1.089855350 0.571125370 H18 H 0.051285960 0.565576570 0.567611070 H19 H 0.297836840 0.200663560 0.188420790 H20 H 0.284995070 0.860755430 0.183717860 H21 H 0.375006470 0.061373420 0.071079520 H22 H 0.501596130 0.352422770 -0.142310900 H23 H 0.463559700 0.081287170 -0.071125580 H24 H 0.448714040 0.605565960 -0.067611180 #END data_-166.075_quin_opt_18_11810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 20.6473 _cell_length_b 7.1009 _cell_length_c 15.1362 _cell_angle_alpha 90.0 _cell_angle_beta 44.447 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676645400 0.079176500 0.673097290 C2 C 0.603696010 0.067324480 0.594376800 C3 C 0.673467650 0.278677880 0.671716090 C4 C 0.713383100 -0.008418560 0.711889580 C5 C 0.602578210 0.266537350 0.595116610 C6 C 0.641241430 -0.037781020 0.633743380 C7 C 0.566276260 0.363436030 0.556983320 C8 C 0.532717420 0.065149500 0.518032470 C9 C 0.531946000 0.263236750 0.519109390 C10 C 0.568339190 -0.030437610 0.555387020 C11 C 0.743990810 0.297410380 0.748136860 C12 C 0.816940270 0.309262420 0.826857290 C13 C 0.747168630 0.097909020 0.749518000 C14 C 0.707253110 0.385005480 0.709344640 C15 C 0.818058060 0.110049550 0.826117480 C16 C 0.779394770 0.414367930 0.787490850 C17 C 0.854360020 0.013150830 0.864250700 C18 C 0.887918930 0.311437390 0.903201480 C19 C 0.888690350 0.113350140 0.902124560 C20 C 0.852297160 0.407024500 0.865846940 N1 N 0.636924960 0.364640850 0.633041390 N2 N 0.783711310 0.011946090 0.788192770 O1 O 0.643430480 -0.211216030 0.634345910 O2 O 0.777205860 0.587802950 0.786888110 H1 H 0.635236540 0.506681920 0.633043330 H2 H 0.714519970 -0.161355300 0.711505480 H3 H 0.565476410 0.516504810 0.557613390 H4 H 0.505589660 -0.011480780 0.488105380 H5 H 0.504112760 0.339387260 0.489949650 H6 H 0.570315490 -0.183078210 0.555996400 H7 H 0.785399670 -0.130095040 0.788190820 H8 H 0.706116230 0.537942210 0.709728750 H9 H 0.855159930 -0.139917880 0.863620630 H10 H 0.915046760 0.388067690 0.933128510 H11 H 0.916523660 0.037199690 0.931284310 H12 H 0.850320850 0.559665140 0.865237630 C21 C 0.380560790 -0.227699600 0.281489290 C22 C 0.408458180 -0.221588640 0.091238270 C23 C 0.381474040 -0.427367690 0.276879700 C24 C 0.366682830 -0.137249580 0.375653240 C25 C 0.408557570 -0.420808810 0.091923910 C26 C 0.394264940 -0.113574980 0.187104160 C27 C 0.422281620 -0.520521880 -0.000869080 C28 C 0.435631250 -0.224991760 -0.093595310 C29 C 0.435593020 -0.423060180 -0.092044940 C30 C 0.422148390 -0.126644730 -0.002590820 C31 C 0.354562550 -0.440540760 0.461104550 C32 C 0.326665090 -0.446651730 0.651355650 C33 C 0.353649230 -0.240872690 0.465714220 C34 C 0.368440530 -0.530990810 0.366940640 C35 C 0.326565700 -0.247431570 0.650670010 C36 C 0.340858420 -0.554665420 0.555489710 C37 C 0.312841630 -0.147718460 0.743462970 C38 C 0.299491930 -0.443248600 0.836189270 C39 C 0.299530170 -0.245180180 0.834638910 C40 C 0.312974800 -0.541595640 0.745184790 N3 N 0.395258470 -0.516172910 0.183141650 N4 N 0.339864820 -0.152067510 0.559452310 O3 O 0.393695770 0.059960370 0.189631060 O4 O 0.341427440 -0.728200770 0.552962940 H13 H 0.395793110 -0.658278090 0.181607190 H14 H 0.366467040 0.015711680 0.375772950 H15 H 0.422334870 -0.673591690 -0.000189850 H16 H 0.446138940 -0.150524310 -0.165612920 H17 H 0.446129230 -0.501366250 -0.163116300 H18 H 0.421635680 0.026088740 -0.000219860 H19 H 0.339330230 -0.009962270 0.560986650 H20 H 0.368656320 -0.683952070 0.366820930 H21 H 0.312788340 0.005351280 0.742783850 H22 H 0.288984180 -0.517716080 0.908206960 H23 H 0.288993910 -0.166874180 0.905710380 H24 H 0.313487530 -0.694329140 0.742813860 #END data_-166.075_quin_opt_18_11851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2-x,1/2+y,-z _cell_length_a 7.0646 _cell_length_b 24.7085 _cell_length_c 46.3833 _cell_angle_alpha 90.0 _cell_angle_beta 10.2926 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -1.783259680 0.720946580 0.795340230 C2 C -0.564625330 0.641473660 0.608639090 C3 C -1.646375720 0.719226820 0.805178560 C4 C -2.436463040 0.760217940 0.881001660 C5 C -0.462150580 0.641935690 0.623653680 C6 C -1.238390670 0.681401740 0.694734010 C7 C 0.187381420 0.603275650 0.539976310 C8 C 0.624582240 0.564320870 0.427886610 C9 C 0.720843430 0.565135310 0.443671260 C10 C -0.012827610 0.602216930 0.509926220 C11 C -2.822105350 0.796265340 0.986425530 C12 C -4.040740440 0.875738260 1.173126780 C13 C -2.958990040 0.797985100 0.976587310 C14 C -2.168902080 0.756994030 0.900764110 C15 C -4.143215180 0.875276230 1.158112190 C16 C -3.366974450 0.835810220 1.087031760 C17 C -4.792747080 0.913936230 1.241789530 C18 C -5.229948660 0.952891000 1.353879350 C19 C -5.326209840 0.952076560 1.338094710 C20 C -4.592538810 0.914994940 1.271839740 N1 N -0.996917760 0.680108230 0.719835120 N2 N -3.608448100 0.837103730 1.061930770 O1 O -1.347824720 0.682284580 0.684729960 O2 O -3.257541790 0.834927330 1.097036020 H1 H -0.910100990 0.679727040 0.728453600 H2 H -2.519487100 0.760097070 0.870135630 H3 H 0.265135060 0.603693710 0.551662440 H4 H 1.047260460 0.534189550 0.352004750 H5 H 1.219465360 0.535545190 0.379705850 H6 H -0.110045090 0.603063220 0.501258770 H7 H -3.695264030 0.837484890 1.053312150 H8 H -2.085878020 0.757114890 0.911630140 H9 H -4.870501580 0.913518200 1.230103550 H10 H -5.652627620 0.983022320 1.429761330 H11 H -5.824832630 0.981666710 1.402060260 H12 H -4.495321430 0.914148690 1.280507210 C21 C 1.506238610 0.800820070 0.485746970 C22 C 0.312847780 0.879429780 0.674608250 C23 C 1.687589230 0.796209500 0.488662360 C24 C 1.998357560 0.764927630 0.393073960 C25 C 0.526927360 0.872680860 0.672248580 C26 C 0.797303010 0.843444530 0.580363260 C27 C 0.052947530 0.907677200 0.763507360 C28 C -0.836995960 0.955449200 0.858052050 C29 C -0.618691280 0.948389000 0.854837700 C30 C -0.372635300 0.921163700 0.768542210 C31 C 2.850396320 0.719778020 0.305783310 C32 C 4.043787920 0.641168310 0.116921930 C33 C 2.669046480 0.724388590 0.302867810 C34 C 2.358277500 0.755670410 0.398456310 C35 C 3.829708340 0.647917230 0.119281590 C36 C 3.559332070 0.677153510 0.211167010 C37 C 4.303688020 0.612920930 0.028022830 C38 C 5.193632300 0.565148940 -0.066521980 C39 C 4.975327610 0.572209140 -0.063307620 C40 C 4.729271630 0.599434440 0.022987870 N3 N 1.196526640 0.832003390 0.580907610 N4 N 3.160109200 0.688594660 0.210622550 O3 O 0.630424190 0.848055310 0.579302500 O4 O 3.726212290 0.672542790 0.212227560 H13 H 1.335860640 0.827889340 0.581340280 H14 H 1.838218230 0.769879040 0.394215640 H15 H 0.218388880 0.902429480 0.761542560 H16 H -1.364817360 0.987532200 0.930164550 H17 H -0.979783340 0.975112030 0.924732400 H18 H -0.518637030 0.925153340 0.767469060 H19 H 3.020774280 0.692708740 0.210190010 H20 H 2.518416840 0.750719010 0.397314640 H21 H 4.138247600 0.618168610 0.029987500 H22 H 5.721454470 0.533065940 -0.138634590 H23 H 5.336420600 0.545486080 -0.133202460 H24 H 4.875273510 0.595444750 0.024060990 #END data_-166.075_quin_opt_18_5568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 14.4092 _cell_length_b 6.8034 _cell_length_c 1903.1086 _cell_angle_alpha 73.7485 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778626240 0.713790650 1.000619580 C2 C 0.776685800 0.853133110 0.999255870 C3 C 0.876808330 0.702455840 1.000588130 C4 C 0.733637980 0.651774400 1.001294110 C5 C 0.874615210 0.837903530 0.999262100 C6 C 0.723050260 0.791091730 0.999942120 C7 C 0.924152330 0.898298090 0.998597750 C8 C 0.779396770 0.987919790 0.997931510 C9 C 0.876754410 0.972127780 0.997943860 C10 C 0.730539400 0.928691880 0.998582880 C11 C 0.882261520 0.567151120 1.001909400 C12 C 0.884201980 0.427808520 1.003273110 C13 C 0.784079450 0.578485780 1.001940850 C14 C 0.927249800 0.629167390 1.001234880 C15 C 0.786272570 0.443038090 1.003266890 C16 C 0.937837520 0.489850070 1.002586870 C17 C 0.736735420 0.382643520 1.003931240 C18 C 0.881490990 0.293021670 1.004597480 C19 C 0.784133350 0.308813670 1.004585130 C20 C 0.930348360 0.352249570 1.003946100 N1 N 0.920983360 0.764233070 0.999916430 N2 N 0.739904440 0.516708570 1.002612550 O1 O 0.637727210 0.802035830 0.999958910 O2 O 1.023160570 0.478905640 1.002570080 H1 H 0.990861490 0.755129140 0.999907620 H2 H 0.658440660 0.662920390 1.001293620 H3 H 0.999394980 0.886483950 0.998603620 H4 H 0.743194000 1.046034580 0.997414960 H5 H 0.915648310 1.018280340 0.997435200 H6 H 0.655444060 0.938233370 0.998598780 H7 H 0.670026270 0.525812640 1.002621370 H8 H 1.002447130 0.618021400 1.001235370 H9 H 0.661492800 0.394457510 1.003925370 H10 H 0.917693770 0.234906720 1.005114020 H11 H 0.745239480 0.262660980 1.005093780 H12 H 1.005443720 0.342708100 1.003930200 C21 C 0.312047610 0.513531300 0.997213550 C22 C 0.149803500 0.540522800 0.996728000 C23 C 0.275585510 0.431513450 0.997928450 C24 C 0.407603640 0.538745280 0.997113980 C25 C 0.117925500 0.458100080 0.997454120 C26 C 0.249639900 0.572895510 0.996568650 C27 C 0.022069510 0.428787860 0.997590760 C28 C -0.009289430 0.562735500 0.996290330 C29 C -0.040246260 0.480701420 0.997014350 C30 C 0.084789580 0.591768820 0.996154270 C31 C 0.431591620 0.402143310 0.998425130 C32 C 0.593835750 0.375151920 0.998910670 C33 C 0.468053750 0.484161270 0.997710220 C34 C 0.336035650 0.376929240 0.998524690 C35 C 0.625713760 0.457574640 0.998184550 C36 C 0.493999390 0.342779010 0.999070030 C37 C 0.721569700 0.486886950 0.998047910 C38 C 0.752928650 0.352939420 0.999348350 C39 C 0.783885480 0.434973500 0.998624320 C40 C 0.658849650 0.323906100 0.999484400 N3 N 0.180637100 0.406997210 0.998023030 N4 N 0.563002200 0.508677420 0.997615640 O3 O 0.280067120 0.644350310 0.995943720 O4 O 0.463572160 0.271324520 0.999694960 H13 H 0.156308840 0.348051750 0.998536280 H14 H 0.432594670 0.602056950 0.996557980 H15 H -0.002293680 0.365441060 0.998149050 H16 H -0.058929120 0.602724020 0.995844170 H17 H -0.113958780 0.457394790 0.997126070 H18 H 0.111704170 0.654615120 0.995604620 H19 H 0.587330400 0.567622860 0.997102400 H20 H 0.311044610 0.313617570 0.999080700 H21 H 0.745932950 0.550233780 0.997489630 H22 H 0.802568360 0.312951010 0.999794500 H23 H 0.857598080 0.458280150 0.998512600 H24 H 0.631935110 0.261059710 1.000034050 #END data_-166.075_quin_opt_18_4659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z _cell_length_a 24.8325 _cell_length_b 14.9021 _cell_length_c 4.5592 _cell_angle_alpha 121.7322 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724144540 1.134242310 1.226137350 C2 C 0.803582940 1.061784570 1.372272580 C3 C 0.691245810 1.059280430 1.243328940 C4 C 0.701097390 1.204400900 1.147563530 C5 C 0.768598870 0.989021020 1.385227640 C6 C 0.782917560 1.138991410 1.291032750 C7 C 0.789449200 0.916051200 1.463503460 C8 C 0.879102650 0.988040220 1.515088820 C9 C 0.843967700 0.916026640 1.527266470 C10 C 0.858762170 1.059779550 1.438205230 C11 C 0.613013240 1.126899230 1.102642410 C12 C 0.533574840 1.199356930 0.956506940 C13 C 0.645911970 1.201861070 1.085450580 C14 C 0.636060360 1.056740680 1.181216300 C15 C 0.568558910 1.272120480 0.943551870 C16 C 0.554240190 1.122150160 1.037747080 C17 C 0.547708610 1.345090260 0.865275990 C18 C 0.458055150 1.273101200 0.813690370 C19 C 0.493190100 1.345114780 0.801512730 C20 C 0.478395630 1.201361870 0.890573960 N1 N 0.714418420 0.989856100 1.321361550 N2 N 0.622739320 1.271285430 1.007418040 O1 O 0.812116200 1.203570610 1.277256990 O2 O 0.525041560 1.057570840 1.051522280 H1 H 0.690215840 0.937362820 1.332739230 H2 H 0.727713890 1.260467820 1.136964110 H3 H 0.762506950 0.860202620 1.473337370 H4 H 0.921731890 0.987087540 1.565592090 H5 H 0.859589080 0.859456830 1.587428940 H6 H 0.884395400 1.116687240 1.426001490 H7 H 0.646941950 1.323778720 0.996040530 H8 H 0.609443870 1.000673750 1.191815720 H9 H 0.574650820 1.400938830 0.855441900 H10 H 0.415425900 1.274053840 0.763186870 H11 H 0.477568670 1.401684580 0.741350080 H12 H 0.452762360 1.144454210 0.902777770 C21 C 0.148161710 -0.202738160 0.425458910 C22 C 0.070789450 -0.265344770 0.623071670 C23 C 0.114072640 -0.123476300 0.444063570 C24 C 0.201549830 -0.209494420 0.321314800 C25 C 0.038932780 -0.184631070 0.636019240 C26 C 0.127684830 -0.278713340 0.515801950 C27 C -0.015363640 -0.173656440 0.739489510 C28 C -0.005852090 -0.322327100 0.815886920 C29 C -0.037172250 -0.241816180 0.827825380 C30 C 0.047474610 -0.333340170 0.714301870 C31 C 0.187877320 -0.059815230 0.253503610 C32 C 0.265249580 0.002791360 0.055890610 C33 C 0.221966380 -0.139077110 0.234898700 C34 C 0.134489220 -0.053058910 0.357647780 C35 C 0.297106250 -0.077922350 0.042943030 C36 C 0.208354220 0.016160010 0.163160630 C37 C 0.351402640 -0.088897040 -0.060527290 C38 C 0.341891090 0.059773610 -0.136924950 C39 C 0.373211250 -0.020737320 -0.148863410 C40 C 0.288564400 0.070786680 -0.035339900 N3 N 0.061108660 -0.117282760 0.547559950 N4 N 0.274930400 -0.145270600 0.131402370 O3 O 0.156707260 -0.348060520 0.501195760 O4 O 0.179331770 0.085507090 0.177766270 H13 H 0.037646020 -0.060162780 0.559421990 H14 H 0.226250230 -0.271311970 0.310561780 H15 H -0.039778190 -0.111593130 0.749276690 H16 H -0.023489140 -0.375158780 0.885805130 H17 H -0.079057750 -0.232603450 0.907278430 H18 H 0.073084150 -0.394317270 0.701324080 H19 H 0.298393000 -0.202390610 0.119540540 H20 H 0.109788830 0.008758640 0.368400800 H21 H 0.375817220 -0.150960300 -0.070314660 H22 H 0.359528150 0.112605270 -0.206843400 H23 H 0.415096780 -0.029950010 -0.228316660 H24 H 0.262954880 0.131763830 -0.022362060 #END data_-166.057_quin_opt_14_2444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.0644 _cell_length_b 19.0449 _cell_length_c 12.8901 _cell_angle_alpha 90.0 _cell_angle_beta 122.0822 _cell_angle_gamma 90.0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672565770 0.385647060 0.654058250 C2 C 0.528315780 0.482070250 0.725561860 C3 C 0.768589680 0.437448470 0.616644210 C4 C 0.697530200 0.314762290 0.637022740 C5 C 0.627935450 0.531053430 0.686240920 C6 C 0.545659780 0.405984020 0.711292140 C7 C 0.608711880 0.603507330 0.700992370 C8 C 0.393004240 0.578030170 0.793260390 C9 C 0.492663490 0.626287850 0.753835820 C10 C 0.411511600 0.506846600 0.778878770 C11 C 0.912168620 0.345828400 0.546080580 C12 C 1.056418520 0.249405200 0.474576880 C13 C 0.816144620 0.294026980 0.583494530 C14 C 0.887204320 0.416713150 0.563116100 C15 C 0.956798850 0.200422020 0.513897820 C16 C 1.039074740 0.325491420 0.488846700 C17 C 0.976022280 0.127968150 0.499146360 C18 C 1.191729830 0.153445300 0.406878250 C19 C 1.092070590 0.105187620 0.446302820 C20 C 1.173222470 0.224628870 0.421259870 N1 N 0.743033790 0.507721520 0.633814540 N2 N 0.841700640 0.223753910 0.566324210 O1 O 0.461128510 0.361720160 0.744363890 O2 O 1.123605700 0.369755280 0.455774760 H1 H 0.813098250 0.543619000 0.606686640 H2 H 0.621386020 0.276842930 0.666928460 H3 H 0.685364980 0.641065230 0.670723210 H4 H 0.302563800 0.596651470 0.834497440 H5 H 0.478971690 0.682248780 0.764778340 H6 H 0.337252020 0.467808100 0.807941980 H7 H 0.771636140 0.187856460 0.593452190 H8 H 0.963348490 0.454632500 0.533210380 H9 H 0.899369230 0.090410220 0.529415440 H10 H 1.282170190 0.134823990 0.365641120 H11 H 1.105762440 0.049226650 0.435360220 H12 H 1.247482190 0.263667340 0.392196670 C21 C 0.327434240 0.885647070 0.845941750 C22 C 0.471684220 0.982070250 0.774438140 C23 C 0.231410320 0.937448470 0.883355790 C24 C 0.302469810 0.814762290 0.862977260 C25 C 0.372064540 1.031053440 0.813759080 C26 C 0.454340220 0.905984020 0.788707860 C27 C 0.391288100 1.103507330 0.799007630 C28 C 0.606995740 1.078030170 0.706739610 C29 C 0.507336500 1.126287850 0.746164190 C30 C 0.588488390 1.006846600 0.721121230 C31 C 0.087831390 0.845828400 0.953919420 C32 C -0.056418500 0.749405200 1.025423120 C33 C 0.183855400 0.794026980 0.916505470 C34 C 0.112795690 0.916713150 0.936883900 C35 C 0.043201180 0.700422020 0.986102180 C36 C -0.039074730 0.825491420 1.011153300 C37 C 0.023977750 0.627968140 1.000853630 C38 C -0.191729800 0.653445300 1.093121750 C39 C -0.092070560 0.605187610 1.053697170 C40 C -0.173222450 0.724628870 1.078740130 N3 N 0.256966200 1.007721520 0.866185460 N4 N 0.158299380 0.723753910 0.933675790 O3 O 0.538871490 0.861720160 0.755636100 O4 O -0.123605690 0.869755280 1.044225240 H13 H 0.186901740 1.043619000 0.893313360 H14 H 0.378613990 0.776842940 0.833071540 H15 H 0.314635000 1.141065230 0.829276790 H16 H 0.697436180 1.096651470 0.665502570 H17 H 0.521028290 1.182248790 0.735221660 H18 H 0.662747970 0.967808100 0.692058020 H19 H 0.228363880 0.687856460 0.906547800 H20 H 0.036651510 0.954632500 0.966789620 H21 H 0.100630800 0.590410220 0.970584560 H22 H -0.282170160 0.634823990 1.134358880 H23 H -0.105762400 0.549226650 1.064639770 H24 H -0.247482160 0.763667340 1.107803330 #END