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-4.901747 0.685059 H 1.125474 -4.449850 -0.802422 C 0.421156 -2.436260 1.831022 H 0.028773 -3.282508 2.424377 H -0.304247 -1.614741 1.911778 C 1.758654 -1.969483 2.392160 H 1.632914 -1.626975 3.434693 H 2.489421 -2.795341 2.393759 C 2.875834 0.105814 2.068055 H 2.897560 0.186783 3.168404 C 3.552496 1.169264 1.356039 C 4.105173 2.244483 2.085823 H 3.980955 2.261738 3.172472 C 4.795543 3.266200 1.448212 H 5.214696 4.093004 2.024869 C 4.954264 3.221375 0.052104 H 5.500973 4.019522 -0.456972 C 4.427627 2.173471 -0.695603 C 3.716666 1.138746 -0.058655 H 4.544610 2.124771 -1.779339 I -0.377697 2.865145 -0.620242 I -5.646362 -0.045808 0.362826 Cl 1.673389 -2.119784 -2.677330 Cl 3.793580 -2.823608 -0.192891 42 L2_fac_mer_Cl2_2Conf Ti -1.568068 -0.514696 0.096030 O -0.142005 0.406844 -0.706110 O -2.693742 0.921391 0.229695 N -0.453013 -2.375729 -0.928182 N -2.611883 -0.798718 -1.844152 C 1.173233 0.226671 -0.659494 C 2.060974 1.217703 -0.200477 C 3.434023 0.966415 -0.123953 H 4.107387 1.741511 0.244027 C 3.929143 -0.279299 -0.514681 C 3.069226 -1.268502 -0.997324 H 3.460407 -2.234475 -1.323370 C 1.698903 -1.016755 -1.076808 C 0.744334 -1.978897 -1.729780 H 0.379270 -1.500259 -2.649940 H 1.281747 -2.894856 -2.034978 C -0.049017 -3.368372 0.094953 H -0.915563 -3.620997 0.717238 H 0.727440 -2.934280 0.736176 H 0.342522 -4.281209 -0.391853 C -1.464402 -2.968061 -1.839402 H -2.217226 -3.464113 -1.214643 H -0.996476 -3.726956 -2.495081 C -2.141903 -1.896495 -2.687159 H -1.439644 -1.485186 -3.432892 H -2.973058 -2.351323 -3.253352 C -3.653249 -0.139683 -2.228948 H -4.146486 -0.442626 -3.168626 C -4.270649 0.975979 -1.549354 C -5.410588 1.589660 -2.115015 H -5.805588 1.200916 -3.058092 C -6.025830 2.667146 -1.493521 H -6.906634 3.132609 -1.940026 C -5.503330 3.154066 -0.281821 H -5.983688 4.002438 0.212631 C -4.383203 2.571845 0.301515 C -3.755529 1.476528 -0.321452 H -3.967714 2.937173 1.241924 I 1.304884 3.119921 0.374604 I 6.026512 -0.678958 -0.378142 Cl -0.440067 -0.624186 2.044414 Cl -3.125323 -2.108059 0.829329 42 L2_fac_fac_Cl2 Ti -2.027717 -0.094755 0.797179 O -0.258666 0.424962 0.540903 N -2.256545 -0.397958 -1.338801 N -0.895235 -2.237756 0.107328 O -3.791177 -0.826869 0.741755 C -1.055255 -0.877285 -1.998597 C -0.746153 -2.249907 -1.374892 H 0.264517 -2.580829 -1.665433 H -1.458676 -2.980297 -1.786875 H -0.232830 -0.169926 -1.835288 H -1.202629 -0.987784 -3.087617 C -1.746342 -3.350154 0.568837 H -1.309517 -4.331295 0.299235 H -1.856347 -3.291337 1.659374 H -2.745834 -3.262441 0.124042 C -3.372685 -0.343895 -1.994215 H -3.336732 -0.438764 -3.093283 C -4.680027 -0.266953 -1.399216 C -4.836923 -0.600150 -0.018122 C -6.143642 -0.705131 0.509940 H -6.250642 -0.969205 1.563393 C -7.245415 -0.447598 -0.294335 H -8.248094 -0.510998 0.137175 C -7.095935 -0.109113 -1.654915 H -7.974604 0.085656 -2.272892 C -5.824171 -0.039065 -2.199237 H -5.689379 0.199356 -3.258427 C 0.416155 -2.314968 0.802283 H 0.869436 -3.308345 0.617726 H 0.200371 -2.246123 1.879271 C 1.417242 -1.246554 0.427220 C 1.010663 0.109897 0.357147 C 1.981270 1.093290 0.066286 C 3.319504 0.750601 -0.135488 C 3.700665 -0.590146 -0.061622 C 2.757177 -1.582778 0.211168 I 1.382232 3.128778 -0.065343 H 4.052348 1.527643 -0.353674 I 5.747628 -1.122713 -0.379121 H 3.059255 -2.631125 0.265895 Cl -1.741744 -0.778604 2.942484 Cl -2.831540 1.981550 0.837941 48 L2_fac_mer_Me2 Ti -2.168756 1.417798 -0.885754 O -3.447198 0.083923 -0.875827 O -0.599115 0.347166 -0.794583 C -4.049992 -0.755784 -0.054336 C -4.844065 -1.797728 -0.574550 C -5.480597 -2.692172 0.278709 C -5.352909 -2.575815 1.673653 C -3.917418 -0.624202 1.359871 C -4.580799 -1.548554 2.197760 H -4.933646 -1.880238 -1.659118 H -4.475427 -1.442267 3.281527 H -6.087341 -3.496927 -0.145162 H -5.855541 -3.283460 2.335904 C -3.145769 0.439759 1.973662 N -2.468011 1.348278 1.360849 C -1.790202 2.378113 2.130176 C -0.403834 2.628933 1.543724 N -0.469028 2.967838 0.104232 H 0.108294 3.429494 2.112904 H 0.195998 1.715689 1.657095 C 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0.288307 -2.240852 -0.181312 C -1.024918 0.741428 2.820081 C -0.839338 1.794210 3.741582 C -1.839002 2.141717 4.653612 H -1.673897 2.961441 5.353901 C -3.042584 1.433185 4.658500 C -3.247558 0.375663 3.770277 H -4.182455 -0.188854 3.784603 C -2.245920 0.026353 2.862210 C -2.364867 -1.176209 1.966334 H -1.614313 -1.915213 2.287047 H -3.360478 -1.641814 2.099418 C -3.192693 -0.019196 0.004433 H -3.015735 0.190543 -1.056554 H -3.175333 0.928067 0.558483 H -4.195201 -0.474599 0.124199 C -2.174951 -2.203674 -0.212674 H -2.272921 -1.980191 -1.281002 H -3.064603 -2.793178 0.086190 C -0.917685 -3.035752 0.023535 H -0.907635 -3.423805 1.057668 H -0.941471 -3.920996 -0.638005 C 1.364716 -2.856557 -0.538661 H 1.319154 -3.946497 -0.717579 C 2.670088 -2.264531 -0.735470 C 3.739691 -3.086344 -1.159180 H 3.546113 -4.148210 -1.338762 C 5.013330 -2.570652 -1.348414 H 5.828859 -3.217184 -1.678488 C 5.241971 -1.203502 -1.107351 H 6.242981 -0.788198 -1.252104 C 4.213593 -0.369094 -0.685951 C 2.912383 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-2.118173 H 2.590242 1.395838 -2.375857 H 2.149954 2.085066 -0.135664 H 1.400127 3.360986 -1.129691 C 0.036689 -0.307191 -2.906876 C 0.332301 0.636830 -4.074102 H 0.086292 -1.372422 -3.171113 H -0.968310 -0.112285 -2.502877 C -0.901011 2.805420 -0.291879 H -0.659744 3.845362 -0.572082 C -2.293569 2.532448 -0.057746 C -2.769749 1.185792 -0.039048 C -4.183060 0.945059 0.013184 C -4.759643 -0.480168 0.006229 C -5.011331 2.065271 0.090840 H -6.089481 1.913837 0.149303 C -4.558854 3.406168 0.097038 C -5.548519 4.541017 0.195333 C -3.195958 3.619852 0.003763 H -2.797403 4.638851 -0.021985 C 2.164825 -0.962028 -1.883081 H 2.600122 -1.020870 -2.899981 H 1.733309 -1.950168 -1.666222 C 3.286517 -0.683281 -0.906228 C 2.996117 -0.330088 0.437986 C 4.084525 -0.128109 1.317975 C 5.407588 -0.282103 0.908190 C 5.658100 -0.634073 -0.416530 C 4.615505 -0.827070 -1.320261 Br 3.721359 0.383667 3.163975 H 6.223548 -0.124089 1.613598 Br 7.513909 -0.848128 -1.020277 H 4.832589 -1.095847 -2.356216 C -0.289833 -2.111444 -0.001513 Cl -0.687201 0.119023 2.641606 H -5.050632 5.519183 0.120127 H -6.306926 4.486445 -0.603606 H -6.092400 4.517155 1.155068 C -6.311685 -0.487374 0.018568 C -4.307887 -1.251206 -1.269980 C -4.287839 -1.266104 1.265764 C -6.869282 -1.924892 0.011675 H -6.684350 0.036581 0.914918 H -6.699516 0.059105 -0.858567 C -4.856106 -2.691926 -1.267512 H -4.668745 -0.711651 -2.163763 H -3.211095 -1.269891 -1.319988 C -4.834777 -2.707358 1.250357 H -3.191629 -1.275923 1.313646 H -4.638173 -0.739286 2.169969 H -7.971889 -1.875845 0.020824 H -4.502305 -3.210062 -2.175940 C -6.394145 -2.659581 -1.254740 H -4.466419 -3.236668 2.145739 C -6.373189 -2.676769 1.260444 C -4.345055 -3.434189 -0.017228 H -4.708225 -4.476987 -0.021040 H -3.243051 -3.479276 -0.026672 H -6.801654 -3.685397 -1.275300 H -6.771391 -2.146857 -2.157082 H -6.779765 -3.703159 1.272702 H -6.737179 -2.177271 2.175180 H -0.527605 0.758043 -4.749950 C 0.713284 1.920588 -3.334353 H 1.179111 0.267052 -4.676810 H 1.295137 2.630904 -3.940739 H -0.200990 2.440283 -3.002191 H -0.701965 -2.306090 -1.002777 H 0.644254 -2.671570 0.154684 H -1.027954 -2.437724 0.751779 76 L3_fac_mer_Cl_Me_2 Ti -0.124368 1.633532 -0.429604 O 0.932748 0.045903 -0.347171 N 0.274583 1.917596 1.694631 N 2.123980 2.521267 -0.342438 O -1.683967 0.885754 0.192325 C 1.423596 2.749128 2.019073 C 2.594994 2.457195 1.077021 H 2.946687 1.437312 1.278777 H 1.746997 2.599358 3.064789 H 1.122938 3.806684 1.921513 C 2.307943 3.955439 -0.707085 C 3.623930 4.399860 -0.042905 H 1.466168 4.527204 -0.305667 H 2.283519 4.067070 -1.799603 C -0.416249 1.395524 2.654281 H -0.070711 1.559980 3.689318 C -1.634875 0.626453 2.537399 C -2.266099 0.409147 1.281657 C -3.503888 -0.297386 1.208681 C -4.212088 -0.535335 -0.134466 C -4.027318 -0.766364 2.416482 H -4.968554 -1.316730 2.397844 C -3.418797 -0.579086 3.677672 C -4.065945 -1.132865 4.923517 C -2.225794 0.125100 3.718576 H -1.725114 0.302214 4.675324 C 2.973221 1.693916 -1.269046 H 3.943416 2.190391 -1.436004 H 2.436660 1.686603 -2.230916 C 3.233238 0.282246 -0.813194 C 2.128553 -0.490605 -0.375580 C 2.375869 -1.822324 0.026690 C 3.651619 -2.381740 -0.017187 C 4.713774 -1.592720 -0.456945 C 4.517423 -0.268331 -0.847043 Br 0.881291 -2.909183 0.658838 H 3.809774 -3.414986 0.292373 Br 6.519990 -2.362528 -0.516875 H 5.362366 0.336454 -1.183179 Cl -0.340961 1.738931 -2.702679 C -0.780309 3.681483 -0.310272 H -3.484318 -0.887710 5.824486 H -5.083923 -0.731236 5.061135 H -4.158756 -2.230882 4.873638 C -5.560382 -1.286106 0.029800 C -4.526201 0.822069 -0.833620 C -3.315754 -1.398138 -1.073576 C -6.247884 -1.508905 -1.333354 H -5.392212 -2.264274 0.512156 H -6.234759 -0.712891 0.689491 C -5.195268 0.593717 -2.202026 H -5.190209 1.416487 -0.181242 H -3.602687 1.398908 -0.968694 C -3.998977 -1.608955 -2.438154 H -2.340762 -0.914752 -1.216977 H -3.123288 -2.372244 -0.591154 H -7.199003 -2.043117 -1.164933 C -6.526331 -0.151631 -2.005120 C -5.332579 -2.351051 -2.240905 H -3.330114 -2.207410 -3.079975 C -4.258911 -0.240573 -3.098341 H -5.382343 1.573684 -2.673773 H -5.822715 -2.527884 -3.214305 H -5.153997 -3.342328 -1.788490 H -4.713888 -0.380473 -4.094559 H -3.305364 0.292080 -3.250564 H -7.030276 -0.305691 -2.975243 H -7.211053 0.449754 -1.381367 C 3.739768 3.496945 1.211343 H 4.717756 2.996854 1.258112 H 3.635372 4.071397 2.145019 H 4.485499 4.254304 -0.711929 H 3.597276 5.470869 0.205920 H -1.869297 3.514370 -0.404276 H -0.608949 4.231460 0.629072 H -0.466424 4.297617 -1.164823 76 L3_fac_fac_Cl_Me_2 Ti 0.105039 -0.067627 -0.448971 O -1.723038 -0.020132 -0.863679 N -0.105083 1.791299 0.671725 N -1.101127 -0.470793 1.834371 O 1.914605 0.235533 0.071829 C -1.376558 1.972746 1.353381 C -1.531436 0.847772 2.400647 H -2.598479 0.794645 2.676417 H -2.191821 1.921095 0.620158 H -1.430983 2.956681 1.853080 C -0.102910 -1.057206 2.774443 C -0.356204 -0.373780 4.120175 H -0.197659 -2.151417 2.795728 H 0.913664 -0.826263 2.417487 C 0.827501 2.678245 0.833306 H 0.556931 3.624651 1.332506 C 2.218991 2.535300 0.494887 C 2.748575 1.245633 0.192929 C 4.164784 1.077370 0.057649 C 4.790416 -0.305000 -0.188517 C 4.945498 2.229458 0.167142 H 6.025701 2.140902 0.047080 C 4.439935 3.524419 0.434249 C 5.379508 4.701737 0.524596 C 3.074617 3.654270 0.618260 H 2.640127 4.628951 0.861127 C -2.223952 -1.400179 1.579576 H -2.684098 -1.726273 2.533564 H -1.788534 -2.292667 1.102982 C -3.317984 -0.854100 0.687400 C -2.982942 -0.206590 -0.532094 C -4.041078 0.238564 -1.355885 C -5.379039 0.046081 -1.017178 C -5.673573 -0.595808 0.183774 C -4.660691 -1.037625 1.033571 Br -3.610985 1.152529 -3.027850 H -6.171116 0.395801 -1.679405 Br -7.550863 -0.871717 0.689414 H -4.912817 -1.535261 1.972302 Cl 0.379839 -2.322258 -0.590466 C 0.560772 0.685448 -2.332867 H 4.848893 5.621350 0.812693 H 6.176703 4.526146 1.266146 H 5.877512 4.892690 -0.441277 C 6.338806 -0.241613 -0.275028 C 4.431913 -1.271470 0.980900 C 4.277807 -0.924805 -1.523295 C 6.948513 -1.638280 -0.505913 H 6.643066 0.426577 -1.098966 H 6.752082 0.185015 0.655309 C 5.034733 -2.669409 0.742922 H 4.814755 -0.848791 1.927033 H 3.340046 -1.350478 1.073327 C 4.882146 -2.324784 -1.746015 H 3.183498 -0.997891 -1.503800 H 4.549421 -0.256164 -2.359131 H 8.046570 -1.539344 -0.559263 H 4.749154 -3.327513 1.581884 C 6.567944 -2.566868 0.661676 H 4.484627 -2.735347 -2.689892 C 6.415026 -2.223568 -1.825990 C 4.484455 -3.246482 -0.576248 H 4.885644 -4.261800 -0.741055 H 3.386942 -3.334984 -0.523333 H 7.012378 -3.566316 0.512522 H 6.976022 -2.173595 1.609533 H 6.858318 -3.218347 -2.007360 H 6.712198 -1.582434 -2.674543 H 0.507147 -0.432935 4.800046 C -0.688635 1.052938 3.676249 H -1.218646 -0.830347 4.634782 H -1.230573 1.642308 4.431189 H 0.243343 1.593738 3.439948 H 1.597824 0.453964 -2.617049 H -0.152797 0.259786 -3.053991 H 0.420836 1.780411 -2.287313 67 Le_fm_Oipr2 Zr 0.090599 0.670959 0.176427 O 1.797219 0.010745 1.044304 N -1.533987 0.406713 -1.707927 N 1.389271 -0.375665 -1.753580 O -0.788721 -1.205869 0.426939 C 0.502098 -0.386745 -2.938647 C -0.971438 -0.616314 -2.622255 C -1.729133 1.692466 -2.403293 C 2.614966 0.379472 -2.077934 H 2.343199 1.403924 -2.356207 H 3.270500 0.425929 -1.201220 H 3.167967 -0.101078 -2.908276 H 0.830961 -1.158876 -3.662592 H 0.623906 0.581126 -3.445427 H -1.539471 -0.629091 -3.573635 H -1.115194 -1.600166 -2.159780 C -1.890195 -1.912955 0.242957 C -2.939703 -1.410062 -0.570256 C -4.079526 -2.197039 -0.785916 C -4.215793 -3.458279 -0.201668 C -3.182300 -3.949801 0.605502 C -2.032102 -3.193506 0.821688 H -4.880696 -1.807072 -1.422371 H -5.115305 -4.052449 -0.377620 H -3.272774 -4.936636 1.068265 H -1.215000 -3.565066 1.444154 C -2.859675 -0.018331 -1.150439 H -3.112762 0.730653 -0.380852 H -3.621454 0.075137 -1.948006 C 1.733163 -1.758119 -1.316587 H 2.152609 -2.310285 -2.180772 H 0.793735 -2.255017 -1.032442 C 2.720362 -1.853525 -0.167518 C 2.673513 -0.991564 0.961499 C 3.598228 -1.182376 2.008316 C 4.544517 -2.203441 1.954740 C 4.598274 -3.054472 0.846026 C 3.693337 -2.863429 -0.199833 H 3.543717 -0.503199 2.861818 H 5.247567 -2.332630 2.782275 H 5.340741 -3.853909 0.791663 H 3.737378 -3.521450 -1.073668 H -0.772815 2.089728 -2.758915 H -2.424378 1.574391 -3.256845 H -2.153157 2.426061 -1.704530 O -1.013835 1.498622 1.572738 O 0.658599 2.397792 -0.670181 C 0.739534 3.782877 -0.853460 H 0.293375 4.037252 -1.841073 C -0.054918 4.535276 0.219084 C 2.205012 4.228296 -0.882948 H 2.287056 5.312286 -1.065492 H 2.692223 3.998734 0.078810 H 2.758985 3.705201 -1.677716 H -0.040433 5.621528 0.031624 H -1.102907 4.199409 0.237225 H 0.374444 4.348043 1.216632 C -1.666981 1.976175 2.716997 C -3.180857 1.805291 2.569907 C -1.124698 1.279919 3.966814 H -1.452027 3.061852 2.804784 H -1.591634 1.685944 4.879071 H -1.327315 0.197576 3.921489 H -0.035586 1.421085 4.043264 H -3.711352 2.209956 3.447031 H -3.545888 2.337617 1.676925 H -3.439402 0.738564 2.468825 67 Le_ff_Oipr2 Zr 0.000172 0.555374 0.000812 O 1.883141 0.141234 0.746677 N -0.753930 -1.512934 1.293623 N 0.756828 -1.510420 -1.295036 O -1.882223 0.139856 -0.745889 C 0.641072 -2.696036 -0.417509 C -0.636864 -2.697296 0.414560 C 0.084627 -1.654278 2.498067 C -0.081463 -1.651204 -2.499710 H -0.018806 -0.731731 -3.097470 H -1.132697 -1.800523 -2.230014 H 0.260437 -2.503671 -3.118980 H 0.678256 -3.627708 -1.016657 H 1.520801 -2.715561 0.239131 H -1.516603 -2.716975 -0.242068 H -0.672975 -3.629765 1.012530 C -3.017106 -0.510205 -0.536458 C -3.213160 -1.269758 0.647749 C -4.417364 -1.965569 0.821549 C -5.435912 -1.918167 -0.133609 C -5.241220 -1.166483 -1.297827 C -4.047241 -0.475932 -1.501257 H -4.559501 -2.554978 1.733146 H -6.368010 -2.464364 0.027672 H -6.027213 -1.119601 -2.056867 H -3.881084 0.115349 -2.404566 C -2.164501 -1.285331 1.734622 H -2.437261 -2.061538 2.475570 H -2.156774 -0.320609 2.268651 C 2.167178 -1.280604 -1.735595 H 2.158419 -0.315186 -2.268353 H 2.440917 -2.055512 -2.477544 C 3.215704 -1.265259 -0.648586 C 3.018732 -0.507358 0.536531 C 4.048731 -0.473196 1.501481 C 5.243426 -1.162298 1.297362 C 5.439014 -1.912382 0.132261 C 4.420632 -1.959645 -0.823079 H 3.881864 0.116822 2.405484 H 6.029280 -1.115540 2.056553 H 6.371679 -2.457449 -0.029566 H 4.563478 -2.547797 -1.735377 H -0.256341 -2.507828 3.116352 H 0.021068 -0.735554 3.096877 H 1.135988 -1.802191 2.228094 O -0.552266 1.707214 1.488270 O 0.550689 1.709936 -1.485205 C -0.883205 2.649084 2.472473 C 0.876306 2.651469 -2.471490 C -0.397374 3.262909 -3.058750 C 1.823512 3.708805 -1.901032 H 1.409833 2.119536 -3.287976 H -0.159448 3.965678 -3.873864 H -1.055749 2.475974 -3.457319 H -0.953785 3.808381 -2.279083 H 2.135533 4.422224 -2.681157 H 1.326276 4.272242 -1.094371 H 2.724223 3.234118 -1.482628 C 0.387266 3.263184 3.063880 C -1.830066 3.704354 1.897618 H -1.418835 2.116963 3.287453 H -2.146246 4.417857 2.675988 H -1.330780 4.268022 1.092378 H -2.728402 3.227807 1.476227 H 0.145109 3.966463 3.877307 H 1.045355 2.477723 3.465818 H 0.945750 3.808683 2.285718 47 Le_fm_Cl2 Zr 0.074838 -1.142179 -0.799808 O 1.876425 -0.372408 -1.099263 N -1.888045 -1.371517 0.736511 N 0.982373 -0.827568 1.540331 O -0.723199 0.712181 -0.679955 C -0.108487 -1.161372 2.487864 C -1.494547 -0.737735 2.020838 C -2.288633 -2.782199 0.947039 C 2.160534 -1.665710 1.863097 H 1.890784 -2.723825 1.775747 H 2.972826 -1.461118 1.156961 H 2.517281 -1.447929 2.887390 H 0.089384 -0.704856 3.477424 H -0.083477 -2.250121 2.633836 H -2.228142 -0.993404 2.809514 H -1.542924 0.351350 1.895060 C -1.803151 1.453704 -0.433891 C -2.990599 0.830415 0.013213 C -4.105465 1.627323 0.304751 C -4.066489 3.014707 0.143184 C -2.887990 3.622091 -0.304964 C -1.760030 2.851536 -0.586120 H -5.024266 1.148553 0.657315 H -4.949279 3.617339 0.367889 H -2.846222 4.706830 -0.434303 H -0.829605 3.304542 -0.934577 C -3.068662 -0.672448 0.117732 H -3.187755 -1.117227 -0.884012 H -3.970183 -0.938604 0.699389 C 1.360986 0.613090 1.626079 H 1.624686 0.845304 2.675802 H 0.472390 1.210033 1.375405 C 2.520721 1.035516 0.741028 C 2.702563 0.549017 -0.577836 C 3.777141 1.014940 -1.355232 C 4.662504 1.962650 -0.845817 C 4.494994 2.451612 0.453739 C 3.436246 1.978513 1.231177 H 3.889042 0.612607 -2.363944 H 5.490132 2.317317 -1.465534 H 5.188106 3.189738 0.863414 H 3.311043 2.352169 2.252185 H -1.456732 -3.370399 1.346633 H -3.153116 -2.833126 1.635159 H -2.572127 -3.228777 -0.014991 Cl -1.039300 -1.636855 -2.900222 Cl 0.596906 -3.527761 -0.389291 47 Le_fm_Cl2 2Conf Zr -0.177461 -0.722901 -0.540628 O 1.508871 0.217038 -0.967694 N -1.780000 -1.600134 1.201139 N 1.113029 -0.804325 1.651714 O -1.195077 0.941078 0.031758 C 0.160245 -1.175695 2.726987 C -0.910844 -2.163088 2.268173 C -2.616285 -2.666940 0.599109 C 2.248468 -1.753650 1.642111 H 1.875987 -2.780285 1.558797 H 2.897453 -1.566032 0.779167 H 2.843784 -1.644750 2.568180 H -0.308483 -0.254321 3.097748 H 0.704738 -1.609059 3.586434 H -0.445048 -3.074807 1.870155 H -1.526198 -2.459045 3.140184 C -2.517850 1.184649 0.039700 C -3.349088 0.388049 0.855617 C -4.732812 0.597550 0.837816 C -5.295230 1.588937 0.028886 C -4.461141 2.382181 -0.767151 C -3.079244 2.184719 -0.768315 H -5.376277 -0.018967 1.473241 H -6.376658 1.742215 0.020431 H -4.892967 3.160016 -1.402564 H -2.417163 2.784850 -1.395142 C -2.685406 -0.566907 1.807775 H -2.080340 0.027757 2.505661 H -3.446707 -1.092253 2.412674 C 1.606377 0.593038 1.871319 H 1.977476 0.684190 2.909444 H 0.728932 1.254968 1.776183 C 2.698693 1.044727 0.928654 C 2.575066 0.858851 -0.468321 C 3.574267 1.331028 -1.334387 C 4.690040 1.992264 -0.821594 C 4.826690 2.181354 0.557555 C 3.835687 1.701625 1.417625 H 3.448381 1.167223 -2.406316 H 5.460218 2.359532 -1.504812 H 5.701424 2.695035 0.962439 H 3.941925 1.843520 2.497443 H -1.974285 -3.424621 0.134722 H -3.251772 -3.140157 1.370903 H -3.261491 -2.227372 -0.172818 Cl -1.488334 -0.854742 -2.568719 Cl 0.492668 -3.112858 -0.747275 47 Le_ff_Cl2 Zr 1.595585 1.599519 0.088951 O 0.207242 2.122575 -1.274101 N 1.596789 -0.722775 -0.912529 N -0.513514 0.434065 0.857491 O 2.625058 0.482545 1.412344 C -0.718224 -0.780587 0.032998 C 0.572282 -1.543028 -0.223578 C 1.311945 -0.613377 -2.359325 C -0.369190 0.092384 2.288830 H -0.176287 1.008089 2.863208 H 0.476089 -0.587655 2.444455 H -1.292207 -0.384626 2.669378 H -1.447245 -1.456583 0.520602 H -1.171149 -0.469511 -0.917546 H 1.002427 -1.891761 0.724475 H 0.345018 -2.450152 -0.816604 C 3.218867 -0.678911 1.688059 C 3.383237 -1.641255 0.662620 C 3.990273 -2.864423 0.976044 C 4.444484 -3.141089 2.268610 C 4.280225 -2.182320 3.273986 C 3.667727 -0.961151 2.990863 H 4.114522 -3.612671 0.187109 H 4.920996 -4.098932 2.488774 H 4.631297 -2.387125 4.288879 H 3.532622 -0.198015 3.760114 C 2.960078 -1.328453 -0.753329 H 3.001807 -2.258564 -1.350579 H 3.663670 -0.615304 -1.211353 C -1.675096 1.373572 0.720388 H -1.401431 2.278144 1.286321 H -2.550510 0.924004 1.225458 C -2.065002 1.740756 -0.692005 C -1.078529 2.138584 -1.626492 C -1.460143 2.531520 -2.922023 C -2.806862 2.537304 -3.286545 C -3.788933 2.142923 -2.371668 C -3.409135 1.743691 -1.087167 H -0.678264 2.838540 -3.619718 H -3.091505 2.851596 -4.294215 H -4.843544 2.143800 -2.655916 H -4.173964 1.432001 -0.369104 H 1.344213 -1.610388 -2.838126 H 2.063656 0.034239 -2.829607 H 0.326408 -0.165403 -2.530296 Cl 3.495642 2.199308 -1.296944 Cl 1.156099 3.417202 1.636048 53 Le_fm_Me2 Zr 0.065923 -1.001717 -0.935615 O 1.910963 -0.254985 -1.145195 O -0.969596 0.769045 -0.908005 C 2.809396 0.559042 -0.579085 C 3.945008 0.954603 -1.308854 C 4.900100 1.793576 -0.736473 C 4.744587 2.244539 0.578181 C 2.641319 1.010449 0.754742 C 3.623694 1.843123 1.308642 H 4.049098 0.588115 -2.332160 H 3.502276 2.186513 2.340701 H 5.773751 2.094509 -1.320902 H 5.491677 2.898022 1.034208 C 1.415818 0.650544 1.571955 N 1.021987 -0.784929 1.537491 C -0.088663 -1.062057 2.468674 C -1.465077 -0.630186 1.972611 N -1.888001 -1.313354 0.727281 H -2.200781 -0.821976 2.779520 H -1.484459 0.452204 1.791231 C -3.128229 -0.689534 0.155608 H -3.991841 -0.998968 0.774085 H -3.271293 -1.154847 -0.836002 C -3.143890 0.811468 0.031105 C -3.205147 3.594567 -0.331979 C -2.040012 1.473190 -0.554952 C -4.256124 1.561158 0.435312 C -4.298755 2.946062 0.254074 C -2.081940 2.869968 -0.730189 H -5.106718 1.047307 0.894341 H -5.176660 3.514407 0.569316 H -1.219041 3.360077 -1.186141 H -3.226912 4.678006 -0.478021 C -2.213538 -2.727615 0.992240 H -1.346091 -3.268604 1.379796 H -3.045825 -2.804192 1.719149 H -2.517348 -3.217152 0.058057 H 0.092923 -0.573536 3.448425 H -0.090053 -2.143653 2.663708 H 1.599538 0.951669 2.622871 C -0.585354 -1.576867 -3.021191 C 0.384766 -3.265921 -0.618140 H -1.599575 -2.023331 -3.008468 H -0.629081 -0.681981 -3.670147 H 0.085849 -2.314134 -3.495995 H -0.388582 -3.904431 -1.081291 H 1.313395 -3.444640 -1.200517 H 0.574331 -3.669666 0.392657 H 0.554075 1.241355 1.219936 C 2.167595 -1.647126 1.868383 H 1.863087 -2.699995 1.818996 H 2.981238 -1.491360 1.150352 H 2.553916 -1.433435 2.885126 53 Le_ff_Me2 Zr 0.000005 1.322920 0.000036 O -1.947716 0.980765 0.467936 N 0.683854 -0.874976 1.326837 N -0.683711 -0.874850 -1.326792 O 1.947823 0.981142 -0.467547 C -0.616434 -2.057277 -0.447462 C 0.616483 -2.057347 0.447427 H 1.527794 -2.074970 -0.165441 H 0.625275 -2.991763 1.045344 H -0.625288 -2.991654 -1.045439 H -1.527744 -2.074887 0.165404 C -0.242272 -1.000764 2.463480 H 0.011831 -1.879322 3.089998 H -0.186132 -0.099854 3.089429 H -1.277837 -1.101054 2.115854 C 0.242453 -1.000609 -2.463414 H 0.186232 -0.099729 -3.089401 C 3.163996 -0.603589 0.822712 C 3.053810 0.263378 -0.294189 C 4.116153 0.344211 -1.215317 C 5.271097 -0.416590 -1.032224 C 5.385856 -1.276470 0.065279 C 4.330749 -1.363746 0.977824 H 4.010609 1.021708 -2.065425 H 6.088499 -0.338262 -1.754313 H 6.287890 -1.875370 0.209467 H 4.413936 -2.035524 1.837957 H 1.278026 -1.100783 -2.115768 H -0.011556 -1.879214 -3.089899 C -2.061641 -0.657883 -1.854387 H -2.028110 0.290501 -2.416555 H -2.300322 -1.454477 -2.586674 C -3.163910 -0.603543 -0.822811 C -3.053737 0.263151 0.294319 C -4.116151 0.343812 1.215383 H -4.010636 1.021088 2.065671 C -5.271123 -0.416882 1.032010 H -6.088578 -0.338688 1.754055 C -5.385859 -1.276479 -0.065715 H -6.287923 -1.875282 -0.210113 C -4.330686 -1.363595 -0.978204 H -4.413853 -2.035153 -1.838511 C 2.061803 -0.658157 1.854366 H 2.300548 -1.454924 2.586450 H 2.028357 0.290093 2.416773 C 0.371928 2.680645 1.771191 C -0.372596 2.680640 -1.770991 H -0.156177 3.625735 1.525208 H -0.054762 2.331080 2.728541 H 1.434671 2.931609 1.936146 H -1.435473 2.931232 -1.935654 H 0.155225 3.625929 -1.525172 H 0.053942 2.331250 -2.728480 50 Le_fm_Cl_Me_1 Zr 0.006431 -1.047799 -0.906135 O 1.805142 -0.249557 -1.170743 N -1.907637 -1.328819 0.729442 N 0.993804 -0.804737 1.546645 O -0.921303 0.753717 -0.854228 C -0.112684 -1.092877 2.479386 C -1.488606 -0.658087 1.986574 C -2.257446 -2.744394 0.984067 C 2.138602 -1.676092 1.865337 H 1.840044 -2.724722 1.744680 H 2.967590 -1.479365 1.175435 H 2.495829 -1.503324 2.900114 H 0.069210 -0.612726 3.463080 H -0.111019 -2.176585 2.662200 H -2.229124 -0.862742 2.784559 H -1.509846 0.426102 1.817277 C -1.992862 1.473188 -0.527356 C -3.119240 0.823224 0.027343 C -4.229675 1.589286 0.405276 C -4.246416 2.975104 0.226994 C -3.129059 3.609880 -0.327852 C -2.006617 2.869637 -0.698826 H -5.099518 1.087892 0.841045 H -5.123707 3.555253 0.521606 H -3.130885 4.693884 -0.470111 H -1.123834 3.346873 -1.129307 C -3.133858 -0.679183 0.150556 H -3.282054 -1.141659 -0.841012 H -4.004423 -0.972117 0.766079 C 1.390604 0.627609 1.589117 H 1.618675 0.911925 2.636035 H 0.518410 1.226934 1.281403 C 2.583724 0.998765 0.728099 C 2.714397 0.563634 -0.615171 C 3.821354 0.974572 -1.378509 C 4.788740 1.815108 -0.830208 C 4.672082 2.251063 0.493262 C 3.579157 1.833419 1.255982 H 3.893666 0.617097 -2.407607 H 5.640683 2.127960 -1.439673 H 5.428889 2.905250 0.931937 H 3.490233 2.165289 2.294979 H -1.388700 -3.307618 1.337177 H -3.077734 -2.808338 1.724094 H -2.587025 -3.214455 0.048164 C -0.808945 -1.565613 -2.941392 Cl 0.521052 -3.452867 -0.547756 H -1.763887 -2.122232 -2.863264 H -1.001290 -0.655971 -3.539083 H -0.112087 -2.212488 -3.503044 50 Le_fm_Cl_Me_2 Zr 0.094987 -1.112466 -0.841949 O 1.938156 -0.392731 -1.102193 N -1.895590 -1.353540 0.732160 N 0.990467 -0.795714 1.513428 O -0.798502 0.726898 -0.742213 C -0.098565 -1.117241 2.466255 C -1.489733 -0.704282 2.002204 C -2.284340 -2.759340 0.963203 C 2.170059 -1.625178 1.839784 H 1.895208 -2.685214 1.822181 H 2.964550 -1.461281 1.103742 H 2.560290 -1.369133 2.843169 H 0.100424 -0.645383 3.448966 H -0.071481 -2.203000 2.632135 H -2.213482 -0.947972 2.804822 H -1.540051 0.383036 1.864035 C -1.863168 1.464535 -0.441682 C -3.035029 0.832184 0.033957 C -4.144408 1.616629 0.373874 C -4.116150 3.007014 0.235533 C -2.953926 3.626087 -0.239241 C -1.832193 2.866227 -0.570871 H -5.049184 1.126717 0.747269 H -4.993463 3.602411 0.497968 H -2.920617 4.713219 -0.351151 H -0.916873 3.331102 -0.943302 C -3.087363 -0.671404 0.118297 H -3.198408 -1.106860 -0.889669 H -3.987741 -0.960547 0.691633 C 1.366180 0.647473 1.579133 H 1.598372 0.904230 2.630923 H 0.484015 1.236761 1.288409 C 2.551272 1.049506 0.718893 C 2.758566 0.534886 -0.585827 C 3.855712 0.979288 -1.344896 C 4.735701 1.930438 -0.831824 C 4.541882 2.445619 0.453948 C 3.460934 1.995098 1.214251 H 3.988962 0.558482 -2.343531 H 5.580223 2.267869 -1.438423 H 5.230564 3.186796 0.865613 H 3.313374 2.389310 2.224577 H -1.460133 -3.330407 1.400689 H -3.160976 -2.810566 1.637313 H -2.546483 -3.230905 0.007244 Cl -0.825470 -1.719211 -3.008949 C 0.438917 -3.341994 -0.395656 H -0.291998 -3.990981 -0.907375 H 1.409142 -3.513330 -0.909904 H 0.558152 -3.734861 0.628432 50 Le_ff_Cl_Me Zr -0.059884 -0.010940 -0.035812 O -0.085080 -0.025589 1.989916 N 2.524855 0.019974 0.075007 N 0.749848 2.342932 0.643028 O 0.546608 0.358942 -1.928772 C 2.181457 2.319718 1.002657 C 2.996852 1.424277 0.081612 C 2.965588 -0.684754 1.293787 C 0.495333 3.225448 -0.511682 H -0.566901 3.171855 -0.787484 H 1.083107 2.909626 -1.381705 H 0.748060 4.275758 -0.267920 H 2.606995 3.342839 0.979574 H 2.263325 1.973470 2.041572 H 2.951919 1.800089 -0.949045 H 4.062379 1.469493 0.382911 C 1.542054 0.413225 -2.811484 C 2.827120 -0.068410 -2.458224 C 3.862706 0.017534 -3.398525 C 3.649439 0.551775 -4.672156 C 2.376630 1.021903 -5.013263 C 1.331417 0.958945 -4.091844 H 4.857346 -0.348823 -3.125643 H 4.470773 0.602796 -5.390388 H 2.195992 1.443279 -6.005849 H 0.330557 1.319150 -4.339036 C 3.065359 -0.712568 -1.111628 H 4.155447 -0.850744 -0.976268 H 2.611760 -1.716025 -1.085383 C -0.097488 2.806239 1.785818 H -1.143722 2.707584 1.451135 H 0.086914 3.885149 1.951810 C 0.097808 2.072460 3.091244 C 0.055604 0.656004 3.124575 C 0.176884 -0.013679 4.356683 C 0.333547 0.708655 5.540067 C 0.380929 2.106548 5.515580 C 0.267107 2.773347 4.292375 H 0.134709 -1.104957 4.357721 H 0.420315 0.174412 6.490093 H 0.506004 2.673880 6.440520 H 0.303096 3.866954 4.266959 H 4.070871 -0.698745 1.361150 H 2.602340 -1.719907 1.273183 H 2.559388 -0.206022 2.192576 C 0.042684 -2.258247 -0.183172 Cl -2.387695 0.610036 -0.372958 H 0.183300 -2.623599 -1.215503 H 0.774645 -2.762854 0.470781 H -0.959233 -2.593015 0.154591