54
6Cl
Os       1.293732000      0.044816000     -0.345801000
C        3.516965000      0.041401000      0.592385000
C        3.215188000     -1.239577000      0.156312000
H        3.880058000     -1.751585000     -0.530056000
C        1.960840000     -1.869751000      0.500436000
H        1.743248000     -2.842924000      0.079340000
C        1.079082000     -1.284565000      1.436327000
C        1.358059000      0.066755000      1.837745000
H        0.655137000      0.596520000      2.471184000
C        2.497779000      0.739209000      1.344585000
H        2.652578000      1.780213000      1.606420000
C        4.757837000      0.768426000      0.174760000
H        5.364593000      0.160286000     -0.498722000
H        5.354262000      1.021574000      1.057282000
H        4.497626000      1.702772000     -0.332197000
C       -0.159958000     -1.976394000      1.968997000
H       -0.965494000     -1.231969000      1.964975000
C        0.103555000     -2.387129000      3.424533000
H       -0.795903000     -2.837713000      3.854655000
H        0.381292000     -1.528212000      4.043426000
H        0.912039000     -3.124127000      3.478207000
C       -0.602751000     -3.174361000      1.132814000
H       -0.719502000     -2.912860000      0.077608000
H       -1.564978000     -3.544038000      1.499326000
H        0.115790000     -3.997865000      1.206123000
C       -0.611367000      0.352114000     -0.358620000
C       -1.651357000     -0.491811000     -0.935455000
H       -1.430783000     -1.343053000     -1.561578000
C       -2.887050000     -0.106821000     -0.525484000
C       -2.727978000      1.124045000      0.319370000
C       -1.345309000      1.392755000      0.400732000
C       -0.863381000      2.484496000      1.094472000
H        0.201616000      2.689589000      1.130988000
C       -1.783108000      3.331374000      1.739013000
H       -1.426289000      4.196324000      2.288448000
C       -3.139689000      3.065460000      1.667921000
H       -3.844476000      3.723130000      2.167101000
C       -3.630140000      1.953942000      0.951111000
H       -4.699638000      1.781303000      0.909153000
C       -4.191485000     -0.799034000     -0.834776000
C       -3.952936000     -2.067167000     -1.664769000
H       -3.478688000     -1.838756000     -2.624378000
H       -4.910773000     -2.555259000     -1.870626000
H       -3.319520000     -2.781687000     -1.128709000
C       -4.878774000     -1.200932000      0.486053000
H       -4.234901000     -1.862153000      1.075843000
H       -5.806866000     -1.738537000      0.265408000
H       -5.132142000     -0.336604000      1.104457000
C       -5.097714000      0.155139000     -1.638891000
H       -5.329540000      1.071768000     -1.090962000
H       -6.042982000     -0.347801000     -1.868239000
H       -4.621521000      0.436185000     -2.583297000
Cl       1.109046000     -0.957677000     -2.607750000
Cl       1.740616000      2.177915000     -1.482117000
54
TS6Cl-6Cl'
Os       1.337216000     -0.342305000     -0.085572000
C        3.604992000      0.132618000     -0.156692000
C        3.248484000     -0.162597000      1.160342000
H        3.758794000     -0.964902000      1.681776000
C        2.091116000      0.427251000      1.773566000
H        1.788763000      0.084249000      2.755581000
C        1.359192000      1.463189000      1.118324000
C        1.746834000      1.807854000     -0.209923000
H        1.189788000      2.562298000     -0.750394000
C        2.768607000      1.071367000     -0.862976000
H        2.953909000      1.251250000     -1.917532000
C        4.730527000     -0.567903000     -0.860323000
H        4.982557000     -1.504640000     -0.358707000
H        5.621151000      0.069551000     -0.870710000
H        4.463768000     -0.788246000     -1.897293000
C        0.198228000      2.186506000      1.771420000
H       -0.448303000      2.535408000      0.958019000
C        0.743887000      3.413408000      2.513829000
H       -0.078046000      3.990581000      2.948107000
H        1.304827000      4.070824000      1.842040000
H        1.412421000      3.108708000      3.326648000
C       -0.641799000      1.302581000      2.693392000
H       -0.969548000      0.391374000      2.184635000
H       -1.530771000      1.851649000      3.017409000
H       -0.088699000      1.013942000      3.593399000
C       -0.626308000     -0.370936000     -0.605917000
C       -1.621361000     -1.305876000     -0.081297000
H       -1.353898000     -2.258231000      0.347547000
C       -2.835052000     -0.709510000     -0.011738000
C       -2.745891000      0.608561000     -0.711794000
C       -1.423489000      0.753789000     -1.174247000
C       -1.056643000      1.825808000     -1.965857000
H       -0.057669000      1.893182000     -2.382340000
C       -2.014641000      2.806575000     -2.256735000
H       -1.746384000      3.651224000     -2.883171000
C       -3.302398000      2.700117000     -1.748106000
H       -4.033982000      3.471727000     -1.966442000
C       -3.682536000      1.595606000     -0.970827000
H       -4.698819000      1.530534000     -0.599324000
C       -4.060289000     -1.256304000      0.684641000
C       -3.768491000     -2.626255000      1.310627000
H       -3.461011000     -3.356892000      0.555653000
H       -4.671869000     -3.006769000      1.797810000
H       -2.980184000     -2.562391000      2.067791000
C       -4.488666000     -0.288719000      1.805299000
H       -3.693049000     -0.182331000      2.550182000
H       -5.376257000     -0.683707000      2.310706000
H       -4.732638000      0.707065000      1.427102000
C       -5.198759000     -1.422710000     -0.342073000
H       -5.480114000     -0.478497000     -0.813695000
H       -6.085851000     -1.824918000      0.158622000
H       -4.908130000     -2.122112000     -1.132260000
Cl       0.552290000     -1.242927000     -2.362729000
Cl       1.161685000     -2.683031000      0.675358000
54
6Cl'
Os       1.360944000     -0.348341000     -0.046273000
C        3.580598000      0.230720000     -0.022910000
C        3.177993000     -0.001183000      1.294011000
H        3.694637000     -0.747707000      1.886811000
C        1.948040000      0.546512000      1.789767000
H        1.592589000      0.230157000      2.763595000
C        1.200329000      1.511463000      1.038000000
C        1.658691000      1.810649000     -0.275074000
H        1.084541000      2.485309000     -0.896494000
C        2.751589000      1.095171000     -0.825789000
H        2.990957000      1.226685000     -1.876631000
C        4.764474000     -0.460251000     -0.633834000
H        5.019570000     -1.367333000     -0.082084000
H        5.631498000      0.208689000     -0.622696000
H        4.561329000     -0.728242000     -1.673821000
C       -0.033199000      2.198820000      1.586059000
H       -0.637025000      2.491897000      0.720172000
C        0.398655000      3.470301000      2.328102000
H       -0.480707000      4.015466000      2.684439000
H        0.974216000      4.137898000      1.679014000
H        1.019162000      3.221720000      3.196650000
C       -0.891733000      1.298768000      2.474164000
H       -1.121670000      0.353143000      1.975993000
H       -1.835675000      1.802105000      2.702090000
H       -0.397610000      1.077717000      3.426325000
C       -0.552981000     -0.528308000     -0.922419000
C       -1.561192000     -1.416389000     -0.288706000
H       -1.323932000     -2.421544000      0.024656000
C       -2.715547000     -0.756216000     -0.058473000
C       -2.601654000      0.587269000     -0.680861000
C       -1.345706000      0.675130000     -1.312885000
C       -1.014747000      1.766088000     -2.102720000
H       -0.071259000      1.793659000     -2.639975000
C       -1.918619000      2.825349000     -2.204757000
H       -1.674704000      3.685982000     -2.820059000
C       -3.130568000      2.782048000     -1.516647000
H       -3.821040000      3.617158000     -1.586865000
C       -3.483775000      1.664052000     -0.758415000
H       -4.445036000      1.644199000     -0.256792000
C       -3.925256000     -1.294475000      0.682191000
C       -3.681550000     -2.738586000      1.141162000
H       -3.489427000     -3.403505000      0.292622000
H       -4.566091000     -3.113069000      1.666921000
H       -2.830428000     -2.804245000      1.827249000
C       -4.215719000     -0.435847000      1.927719000
H       -3.383177000     -0.483573000      2.637040000
H       -5.112568000     -0.809531000      2.434364000
H       -4.386567000      0.615278000      1.680442000
C       -5.148058000     -1.287023000     -0.256098000
H       -5.417350000     -0.278548000     -0.580229000
H       -6.015689000     -1.715437000      0.257645000
H       -4.952231000     -1.886708000     -1.151148000
Cl       0.324695000     -1.315452000     -2.392229000
Cl       1.228336000     -2.663259000      0.712108000
54
TS6Cl'-6Cl''
Os      -0.471145000     -0.540464000     -0.113619000
C        0.050379000     -0.654370000     -2.281639000
C       -0.275714000      0.684707000     -1.920180000
H        0.451909000      1.471475000     -2.081013000
C       -1.490166000      0.977750000     -1.245818000
H       -1.662497000      1.993591000     -0.907358000
C       -2.477324000     -0.033579000     -1.017964000
C       -2.110847000     -1.357624000     -1.369013000
H       -2.772315000     -2.163909000     -1.069445000
C       -0.884008000     -1.688793000     -1.999061000
H       -0.643918000     -2.723072000     -2.212962000
C        1.334769000     -0.948590000     -2.992853000
H        1.741169000     -1.918836000     -2.701204000
H        2.073105000     -0.168618000     -2.800213000
H        1.139671000     -0.971453000     -4.070529000
C       -3.855162000      0.259310000     -0.436413000
H       -4.523744000     -0.483934000     -0.886765000
C       -4.358310000      1.645190000     -0.849439000
H       -5.411394000      1.753446000     -0.573553000
H       -4.273588000      1.804807000     -1.929088000
H       -3.804420000      2.441356000     -0.340360000
C       -3.919896000      0.085381000      1.082227000
H       -3.599213000     -0.914751000      1.383442000
H       -4.943302000      0.248162000      1.436040000
H       -3.264439000      0.806868000      1.579300000
C        0.173697000      0.988007000      1.413142000
C        0.981167000     -0.189793000      1.524178000
H        0.869714000     -0.945915000      2.287902000
C        1.981416000     -0.162480000      0.535408000
C        2.052924000      1.245436000      0.058299000
C        0.967710000      1.959158000      0.637675000
C        0.740537000      3.295312000      0.354852000
H       -0.098615000      3.819340000      0.803250000
C        1.610875000      3.951247000     -0.520643000
H        1.457705000      5.002505000     -0.744685000
C        2.666428000      3.261241000     -1.111900000
H        3.330607000      3.779036000     -1.797251000
C        2.887909000      1.906876000     -0.838428000
H        3.705861000      1.397399000     -1.330764000
C        3.076849000     -1.235955000      0.509799000
C        2.460030000     -2.637906000      0.397577000
H        1.723995000     -2.824016000      1.184512000
H        3.244716000     -3.397929000      0.479008000
H        1.954890000     -2.767250000     -0.565050000
C        4.101118000     -1.061096000     -0.619653000
H        3.631477000     -0.998488000     -1.602802000
H        4.773799000     -1.925241000     -0.626718000
H        4.722107000     -0.174483000     -0.468016000
C        3.840889000     -1.135127000      1.848539000
H        4.252454000     -0.130376000      1.991806000
H        4.673205000     -1.847579000      1.860129000
H        3.190588000     -1.362932000      2.698695000
Cl      -0.821531000      1.563488000      2.755317000
Cl      -1.146947000     -2.307594000      1.520365000
54
6Cl''
Os       0.440581000     -0.465618000      0.108359000
C        2.450717000      0.313457000      0.744485000
C        2.263011000     -0.982080000      1.277563000
H        2.950066000     -1.770678000      0.996147000
C        1.136208000     -1.336273000      2.074789000
H        1.022616000     -2.355230000      2.424379000
C        0.138391000     -0.369306000      2.355658000
C        0.285202000      0.937449000      1.807322000
H       -0.494529000      1.673826000      1.962799000
C        1.397623000      1.253171000      0.988897000
H        1.445335000      2.233394000      0.524591000
C        3.659075000      0.740618000     -0.061893000
H        3.292976000      1.448088000     -0.815972000
C       -1.011429000     -0.666227000      3.267173000
H       -1.223611000     -1.734753000      3.317435000
C       -0.299833000      0.964060000     -1.496461000
C       -0.963396000     -0.289942000     -1.568462000
H       -0.772944000     -1.046347000     -2.314714000
C       -1.914360000     -0.357657000     -0.516761000
C       -2.147877000      1.054783000     -0.099159000
C       -1.177363000      1.874625000     -0.733616000
C       -1.115527000      3.237791000     -0.506904000
H       -0.360762000      3.848749000     -0.993855000
C       -2.051217000      3.812121000      0.362399000
H       -2.030471000      4.882397000      0.543407000
C       -3.002985000      3.019056000      0.997506000
H       -3.720901000      3.476197000      1.671907000
C       -3.053672000      1.636258000      0.778996000
H       -3.801344000      1.040567000      1.291290000
C       -2.957656000     -1.474793000     -0.419386000
C       -2.511881000     -2.722081000     -1.194796000
H       -2.417316000     -2.526495000     -2.267559000
H       -3.260030000     -3.512236000     -1.071404000
H       -1.550962000     -3.098550000     -0.832569000
C       -3.221936000     -1.899356000      1.029923000
H       -2.325387000     -2.352060000      1.462535000
H       -4.023972000     -2.645149000      1.057837000
H       -3.525498000     -1.063414000      1.664725000
C       -4.267514000     -0.964687000     -1.054373000
H       -4.694349000     -0.122381000     -0.503898000
H       -5.012118000     -1.768209000     -1.067478000
H       -4.098306000     -0.642131000     -2.087290000
Cl       0.739561000      1.573621000     -2.777490000
Cl       1.129515000     -2.413254000     -1.306557000
C        4.357574000     -0.406958000     -0.787014000
H        3.655461000     -0.969553000     -1.408932000
H        5.147517000     -0.009257000     -1.430992000
H        4.828453000     -1.101763000     -0.082776000
C        4.629505000      1.491043000      0.861425000
H        5.481638000      1.870842000      0.289018000
H        4.142657000      2.341212000      1.350157000
H        5.014603000      0.824267000      1.641158000
H       -0.742441000     -0.323070000      4.272505000
H       -1.908810000     -0.127959000      2.957213000
54
8Cl
Os      -0.140018000     -0.298281000     -0.180574000
C        0.618091000     -1.873387000     -1.580700000
C       -0.228554000     -1.001536000     -2.315921000
H        0.159907000     -0.501992000     -3.195348000
C       -1.541954000     -0.710343000     -1.876288000
H       -2.125534000      0.019229000     -2.423778000
C       -2.078067000     -1.322310000     -0.705077000
C       -1.240856000     -2.211625000      0.018610000
H       -1.597351000     -2.635002000      0.951817000
C        0.092772000     -2.466918000     -0.394871000
H        0.738544000     -3.082539000      0.221822000
C        2.025907000     -2.147849000     -2.017530000
H        2.370965000     -1.386138000     -2.720274000
H        2.065493000     -3.119383000     -2.521276000
H        2.704115000     -2.177835000     -1.158841000
C       -3.478365000     -1.039437000     -0.192618000
H       -3.387147000     -0.893227000      0.890437000
C       -4.364005000     -2.268316000     -0.440122000
H       -5.361553000     -2.102957000     -0.021926000
H       -3.947223000     -3.166547000      0.025236000
H       -4.472841000     -2.458427000     -1.513450000
C       -4.104305000      0.216040000     -0.795871000
H       -3.446150000      1.084164000     -0.702092000
H       -5.040749000      0.445958000     -0.279947000
H       -4.338675000      0.073102000     -1.856555000
C        0.510052000      0.225771000      1.822412000
C        1.591146000      0.493153000      0.929706000
H        2.544250000     -0.027405000      0.952299000
C        1.172086000      1.502754000      0.001133000
C       -0.162185000      1.918530000      0.400917000
C       -0.568874000      1.131217000      1.539125000
C       -1.831992000      1.339339000      2.172196000
H       -2.114430000      0.735619000      3.028104000
C       -2.635307000      2.328708000      1.691496000
H       -3.592131000      2.523510000      2.164449000
C       -2.242971000      3.127769000      0.568735000
H       -2.914702000      3.908768000      0.227714000
C       -1.057461000      2.933749000     -0.076482000
H       -0.775490000      3.561805000     -0.912714000
C        2.078146000      2.186163000     -1.014717000
C        3.409343000      1.433522000     -1.127987000
H        3.967268000      1.451787000     -0.187080000
H        4.031455000      1.904399000     -1.895410000
H        3.253981000      0.388361000     -1.412621000
C        1.441305000      2.256469000     -2.410152000
H        1.391694000      1.261282000     -2.858413000
H        2.054587000      2.888083000     -3.061028000
H        0.430688000      2.671676000     -2.396504000
C        2.352053000      3.610816000     -0.493162000
H        1.438823000      4.212784000     -0.459124000
H        3.065544000      4.116731000     -1.151781000
H        2.779756000      3.582044000      0.514053000
Cl       4.262417000     -2.034763000      1.106772000
Cl       0.574183000     -0.823011000      3.202573000
54
6I
Os       0.938249000     -0.089390000      0.347130000
I        1.155996000     -2.027336000     -1.737110000
I        1.885155000      1.867529000     -1.423518000
C        2.935025000      0.049800000      1.756091000
C        2.569030000     -1.281262000      1.635905000
H        3.292692000     -2.016487000      1.303040000
C        1.203173000     -1.702521000      1.838545000
H        0.958159000     -2.744333000      1.676491000
C        0.231993000     -0.812796000      2.348310000
C        0.587213000      0.575562000      2.402399000
H       -0.155043000      1.308858000      2.696204000
C        1.878153000      1.001306000      2.011348000
H        2.106927000      2.061571000      2.010152000
C        4.325979000      0.532404000      1.479544000
H        4.966220000     -0.282839000      1.137775000
H        4.757376000      0.961903000      2.389433000
H        4.313992000      1.314870000      0.714960000
C       -1.159591000     -1.248404000      2.762352000
H       -1.856942000     -0.491041000      2.385065000
C       -1.234164000     -1.239602000      4.295895000
H       -2.243763000     -1.506278000      4.622665000
H       -0.995432000     -0.253328000      4.705487000
H       -0.534693000     -1.966788000      4.722453000
C       -1.570574000     -2.607217000      2.198912000
H       -1.419611000     -2.661020000      1.117144000
H       -2.630350000     -2.784842000      2.402992000
H       -1.004325000     -3.420538000      2.665784000
C       -0.890860000      0.294520000     -0.140479000
C       -1.894326000     -0.626619000     -0.670143000
H       -1.655023000     -1.626992000     -0.996193000
C       -3.140465000     -0.092642000     -0.626465000
C       -3.021143000      1.307285000     -0.105262000
C       -1.655607000      1.534876000      0.167394000
C       -1.217499000      2.754688000      0.644501000
H       -0.163697000      2.931535000      0.831857000
C       -2.162175000      3.771845000      0.869132000
H       -1.834332000      4.736283000      1.243123000
C       -3.503254000      3.545517000      0.611931000
H       -4.228058000      4.334239000      0.787810000
C       -3.949456000      2.303429000      0.116994000
H       -5.005771000      2.158264000     -0.077996000
C       -4.425616000     -0.789055000     -1.002190000
C       -4.151096000     -2.227236000     -1.460803000
H       -3.499031000     -2.251774000     -2.339670000
H       -5.094352000     -2.713827000     -1.727838000
H       -3.680222000     -2.817235000     -0.667610000
C       -5.352153000     -0.834770000      0.230714000
H       -4.867936000     -1.357878000      1.062165000
H       -6.270251000     -1.375609000     -0.021682000
H       -5.635953000      0.161885000      0.577419000
C       -5.110135000     -0.026348000     -2.154446000
H       -5.357423000      1.003406000     -1.885899000
H       -6.040427000     -0.536046000     -2.426165000
H       -4.465405000      0.000868000     -3.038597000
54
TS6I-6I'
Os      -1.085244000      0.346035000     -0.101157000
I       -0.621150000     -0.817646000      2.475920000
I       -1.529318000     -2.286079000     -1.097623000
C       -3.155042000      1.379900000      0.051334000
C       -2.980975000      0.949264000     -1.264226000
H       -3.716552000      0.291314000     -1.712718000
C       -1.757515000      1.200027000     -1.973427000
H       -1.619631000      0.741165000     -2.944789000
C       -0.742150000      2.035962000     -1.428819000
C       -0.943209000      2.527729000     -0.104392000
H       -0.173672000      3.133695000      0.356564000
C       -2.073938000      2.122785000      0.649110000
H       -2.145336000      2.409924000      1.693368000
C       -4.368718000      1.017830000      0.856398000
H       -4.861860000      0.135636000      0.442942000
H       -5.082530000      1.848464000      0.850057000
H       -4.099935000      0.813506000      1.895836000
C        0.524793000      2.395473000     -2.178494000
H        1.290848000      2.578779000     -1.416098000
C        0.288620000      3.700765000     -2.948677000
H        1.208134000      4.016452000     -3.450893000
H       -0.027056000      4.506675000     -2.278555000
H       -0.487274000      3.568223000     -3.711097000
C        1.031821000      1.283335000     -3.096391000
H        1.151946000      0.341864000     -2.551551000
H        2.003091000      1.565917000     -3.513025000
H        0.352926000      1.109378000     -3.937793000
C        0.826089000     -0.048101000      0.459423000
C        1.658608000     -1.147443000     -0.038091000
H        1.242295000     -2.056561000     -0.442857000
C        2.958714000     -0.774055000     -0.102710000
C        3.091659000      0.550679000      0.571366000
C        1.808752000      0.934032000      1.009045000
C        1.628436000      2.066967000      1.782817000
H        0.652296000      2.309998000      2.190031000
C        2.737706000      2.867752000      2.078527000
H        2.612713000      3.756689000      2.688445000
C        3.995704000      2.525484000      1.597197000
H        4.849471000      3.157087000      1.822807000
C        4.185679000      1.359084000      0.843453000
H        5.181091000      1.107812000      0.494763000
C        4.075242000     -1.543689000     -0.774116000
C        3.546707000     -2.851705000     -1.377820000
H        3.121360000     -3.506150000     -0.610149000
H        4.368356000     -3.390896000     -1.860176000
H        2.776900000     -2.664547000     -2.133565000
C        4.675493000     -0.688570000     -1.906835000
H        3.911464000     -0.440149000     -2.650964000
H        5.472036000     -1.246682000     -2.410759000
H        5.104957000      0.246664000     -1.538628000
C        5.161994000     -1.891197000      0.263095000
H        5.609720000     -1.002942000      0.715065000
H        5.963350000     -2.459090000     -0.221956000
H        4.747397000     -2.507316000      1.067306000
54
6I'
Os      -1.106568000      0.402517000     -0.095929000
I       -0.409114000     -0.932792000      2.493907000
I       -1.759910000     -2.158706000     -1.141167000
C       -3.153066000      1.441480000     -0.126292000
C       -2.769288000      1.186406000     -1.446707000
H       -3.415893000      0.592649000     -2.082854000
C       -1.448355000      1.492159000     -1.908599000
H       -1.155680000      1.160248000     -2.897673000
C       -0.529892000      2.235611000     -1.102218000
C       -0.942830000      2.558453000      0.221920000
H       -0.258959000      3.076519000      0.881314000
C       -2.180565000      2.072959000      0.724009000
H       -2.410679000      2.210679000      1.775865000
C       -4.474431000      0.984677000      0.420168000
H       -4.857724000      0.133497000     -0.146677000
H       -5.206679000      1.796939000      0.361120000
H       -4.379444000      0.692427000      1.468757000
C        0.821851000      2.688219000     -1.614615000
H        1.462868000      2.821113000     -0.736935000
C        0.652829000      4.051223000     -2.298288000
H        1.622001000      4.423529000     -2.644683000
H        0.230030000      4.792180000     -1.612280000
H       -0.010643000      3.972552000     -3.166688000
C        1.494212000      1.673919000     -2.539645000
H        1.528416000      0.682951000     -2.079556000
H        2.521253000      1.989551000     -2.745205000
H        0.976034000      1.590610000     -3.500875000
C        0.752388000     -0.213662000      0.674892000
C        1.500439000     -1.310527000      0.017525000
H        1.021359000     -2.218324000     -0.316427000
C        2.783739000     -0.958059000     -0.216215000
C        3.016144000      0.354251000      0.432179000
C        1.823615000      0.745716000      1.074422000
C        1.786810000      1.875616000      1.880300000
H        0.889399000      2.123751000      2.439261000
C        2.926136000      2.673464000      1.983505000
H        2.910488000      3.558766000      2.611951000
C        4.085731000      2.335127000      1.285324000
H        4.963996000      2.969431000      1.359498000
C        4.142241000      1.172977000      0.514935000
H        5.064921000      0.917072000      0.005609000
C        3.802224000     -1.759455000     -1.004196000
C        3.182114000     -3.067131000     -1.515733000
H        2.841539000     -3.701526000     -0.690709000
H        3.926295000     -3.632001000     -2.086929000
H        2.327562000     -2.875086000     -2.173171000
C        4.283129000     -0.946891000     -2.221394000
H        3.448175000     -0.720322000     -2.892304000
H        5.023721000     -1.524040000     -2.786451000
H        4.749093000     -0.001156000     -1.932553000
C        4.999964000     -2.111076000     -0.100693000
H        5.512116000     -1.221195000      0.274527000
H        5.729158000     -2.706141000     -0.661540000
H        4.673870000     -2.699321000      0.763460000
54
TS6I'-6I''
Os       0.001620000     -0.689244000     -0.350874000
C       -0.761716000     -1.199522000     -2.347634000
C       -0.371071000     -2.393391000     -1.684593000
H       -1.122822000     -3.153929000     -1.507256000
C        0.931319000     -2.585771000     -1.156978000
H        1.163431000     -3.500534000     -0.624587000
C        1.900107000     -1.556274000     -1.263883000
C        1.520940000     -0.332174000     -1.895726000
H        2.211148000      0.502033000     -1.930943000
C        0.213581000     -0.157318000     -2.419942000
H       -0.064125000      0.805424000     -2.836207000
C       -2.147395000     -1.024043000     -2.894395000
H       -2.879967000     -1.539381000     -2.268957000
H       -2.203160000     -1.441550000     -3.905442000
H       -2.414907000      0.033896000     -2.944727000
C        3.314070000     -1.826761000     -0.782733000
H        3.236931000     -2.189545000      0.247801000
C        4.220920000     -0.600070000     -0.821827000
H        5.167827000     -0.821998000     -0.321596000
H        3.770051000      0.260204000     -0.325771000
H        4.448173000     -0.316606000     -1.855635000
C        3.915133000     -2.955857000     -1.635999000
H        3.351216000     -3.887627000     -1.539829000
H        4.944821000     -3.150828000     -1.320750000
H        3.933353000     -2.674556000     -2.694779000
C       -0.646625000      1.409081000      0.062029000
C       -0.195770000      0.878498000      1.324049000
H       -0.850070000      0.476957000      2.081847000
C        1.181744000      1.055965000      1.458623000
C        1.582016000      2.018956000      0.411731000
C        0.451382000      2.282512000     -0.407429000
C        0.531935000      3.170347000     -1.470626000
H       -0.340802000      3.374378000     -2.085087000
C        1.747362000      3.810428000     -1.724138000
H        1.820536000      4.519289000     -2.543451000
C        2.864389000      3.552900000     -0.929108000
H        3.801252000      4.062163000     -1.133719000
C        2.790248000      2.656976000      0.139146000
H        3.668400000      2.478566000      0.750663000
C        1.956787000      0.693921000      2.719050000
C        1.153815000     -0.279271000      3.592904000
H        0.221442000      0.163266000      3.956292000
H        1.747453000     -0.558637000      4.469452000
H        0.905736000     -1.194646000      3.045132000
C        3.315638000      0.045770000      2.424432000
H        3.184884000     -0.907394000      1.905818000
H        3.837453000     -0.152416000      3.366996000
H        3.962698000      0.682822000      1.818319000
C        2.181714000      1.999853000      3.511578000
H        2.806444000      2.705931000      2.957193000
H        2.683226000      1.777668000      4.459957000
H        1.229449000      2.491665000      3.734966000
I       -1.909823000     -2.001496000      1.311891000
I       -2.660862000      2.030730000     -0.208882000
54
6I''
Os       0.478520000     -0.024251000     -0.431040000
I       -2.720774000     -2.065311000      0.217846000
I        1.505703000     -2.239542000      1.072292000
C       -0.121201000      0.310073000     -2.547366000
C        0.743687000     -0.823662000     -2.484659000
H        0.407727000     -1.785248000     -2.854496000
C        2.019045000     -0.697739000     -1.895033000
H        2.626358000     -1.589643000     -1.788769000
C        2.504513000      0.517478000     -1.333896000
C        1.606617000      1.615857000     -1.339948000
H        1.883007000      2.547193000     -0.862449000
C        0.325956000      1.528166000     -1.971600000
H       -0.343349000      2.380899000     -1.947681000
C       -1.439537000      0.193594000     -3.250084000
H       -1.980510000     -0.697447000     -2.920313000
H       -1.251111000      0.096424000     -4.324240000
H       -2.062700000      1.071000000     -3.084649000
C        3.915493000      0.550560000     -0.781413000
H        4.097176000     -0.438497000     -0.344318000
C        4.136870000      1.589999000      0.312755000
H        5.159109000      1.512177000      0.694588000
H        3.452980000      1.431330000      1.150421000
H        4.002751000      2.611192000     -0.060971000
C        4.901839000      0.748644000     -1.940971000
H        4.781730000     -0.025200000     -2.705992000
H        5.932032000      0.703994000     -1.573665000
H        4.751868000      1.724233000     -2.417336000
C       -1.659588000     -0.230630000      0.256967000
C       -0.800963000      0.133660000      1.356534000
H       -0.468313000     -0.531097000      2.139272000
C       -0.536259000      1.514061000      1.279260000
C       -1.613815000      2.091909000      0.427138000
C       -2.343727000      1.019240000     -0.144476000
C       -3.458787000      1.252428000     -0.930535000
H       -4.022380000      0.422695000     -1.347055000
C       -3.843589000      2.573488000     -1.181394000
H       -4.722176000      2.770905000     -1.788174000
C       -3.111579000      3.634303000     -0.655166000
H       -3.418745000      4.656112000     -0.856232000
C       -1.990506000      3.401101000      0.149606000
H       -1.452396000      4.245171000      0.566222000
C        0.239393000      2.287227000      2.341302000
C        1.150753000      1.354318000      3.149407000
H        0.575365000      0.651435000      3.760120000
H        1.775340000      1.946884000      3.825854000
H        1.809704000      0.772159000      2.497790000
C        1.103474000      3.402799000      1.734377000
H        1.963019000      2.982965000      1.210141000
H        1.485520000      4.050851000      2.530498000
H        0.550661000      4.031165000      1.032224000
C       -0.789807000      2.909673000      3.309897000
H       -1.410755000      3.665029000      2.821202000
H       -0.267694000      3.392399000      4.143184000
H       -1.452684000      2.141915000      3.722357000
54
8I
Os       0.902017000     -0.117849000     -0.428689000
I       -1.278886000      2.870966000      0.535712000
I       -4.730494000     -0.799135000     -0.340709000
C        0.017813000     -0.275896000     -2.466731000
C        0.696956000     -1.487953000     -2.148385000
H        0.146146000     -2.422243000     -2.157428000
C        2.067019000     -1.489492000     -1.774896000
H        2.529757000     -2.427749000     -1.496855000
C        2.789535000     -0.276073000     -1.648531000
C        2.107488000      0.941707000     -1.953426000
H        2.616312000      1.887834000     -1.803975000
C        0.753181000      0.937982000     -2.368960000
H        0.242389000      1.881792000     -2.527635000
C       -1.431944000     -0.274190000     -2.849401000
H       -1.946430000     -1.141423000     -2.431711000
H       -1.523138000     -0.309864000     -3.939935000
H       -1.930065000      0.628860000     -2.490496000
C        4.225900000     -0.209789000     -1.163444000
H        4.260795000      0.592418000     -0.415168000
C        5.138221000      0.186091000     -2.332748000
H        6.168675000      0.298721000     -1.982476000
H        4.828840000      1.133631000     -2.783838000
H        5.125466000     -0.583551000     -3.111855000
C        4.712092000     -1.497552000     -0.502710000
H        4.043148000     -1.818343000      0.300822000
H        5.702476000     -1.335649000     -0.067787000
H        4.799053000     -2.312877000     -1.229156000
C       -0.221364000      1.118440000      0.973191000
C       -0.780066000     -0.196001000      0.997423000
H       -1.793512000     -0.436137000      0.699195000
C        0.219318000     -1.125404000      1.438024000
C        1.390359000     -0.339269000      1.789218000
C        1.115320000      1.049427000      1.503513000
C        2.101924000      2.055505000      1.742986000
H        1.870581000      3.093493000      1.528048000
C        3.301687000      1.675770000      2.264989000
H        4.061193000      2.422844000      2.470626000
C        3.581443000      0.304164000      2.567043000
H        4.544674000      0.051623000      2.998247000
C        2.668410000     -0.683304000      2.341860000
H        2.891377000     -1.711193000      2.600427000
C       -0.017609000     -2.605597000      1.709100000
C       -1.378632000     -3.034326000      1.145809000
H       -2.207599000     -2.517989000      1.638518000
H       -1.516639000     -4.108981000      1.300064000
H       -1.447671000     -2.836971000      0.070940000
C        1.064133000     -3.494783000      1.076057000
H        0.984702000     -3.481257000     -0.014556000
H        0.926495000     -4.528764000      1.408681000
H        2.078539000     -3.191792000      1.346663000
C       -0.024431000     -2.798670000      3.237781000
H        0.948277000     -2.563710000      3.680998000
H       -0.263045000     -3.839516000      3.479934000
H       -0.777401000     -2.158501000      3.708311000

10
CH2CH-OMe
C        1.872034000     -0.068646000     -0.000018000
H        2.122641000     -1.125003000      0.000062000
H        2.673946000      0.659943000     -0.000016000
C        0.607106000      0.348484000     -0.000118000
H        0.352676000      1.409219000     -0.000172000
O       -0.440889000     -0.506902000     -0.000171000
C       -1.718917000      0.110951000      0.000222000
H       -1.862731000      0.729139000     -0.893788000
H       -2.458250000     -0.691241000     -0.000002000
H       -1.862512000      0.728422000      0.894762000
64
TS6Cl-7Cl(OMe)
Os      -1.483178000     -0.227711000     -0.168005000
C       -3.026743000     -0.505000000      1.482789000
C       -3.572568000      0.405452000      0.552820000
H       -4.520979000      0.188201000      0.075673000
C       -2.797982000      1.508549000      0.106513000
H       -3.185091000      2.116558000     -0.702772000
C       -1.532883000      1.832503000      0.674725000
C       -1.011110000      0.905022000      1.628585000
H       -0.006788000      1.061787000      2.011689000
C       -1.721182000     -0.258883000      2.018449000
H       -1.276133000     -0.964952000      2.709829000
C       -3.788737000     -1.723440000      1.906309000
H       -4.484989000     -2.045812000      1.130488000
H       -4.360127000     -1.482764000      2.809810000
H       -3.112144000     -2.547645000      2.137462000
C       -0.770911000      3.100058000      0.352661000
H        0.292090000      2.845654000      0.414346000
C       -1.065530000      4.151995000      1.429875000
H       -0.486522000      5.061648000      1.240287000
H       -0.805645000      3.784760000      2.427987000
H       -2.128109000      4.420575000      1.432441000
C       -1.047236000      3.643242000     -1.047088000
H       -0.922541000      2.866058000     -1.807156000
H       -0.357415000      4.463030000     -1.269895000
H       -2.063743000      4.042949000     -1.132071000
C        0.532867000     -0.359802000     -0.402201000
C        1.308200000      0.796068000     -0.885352000
H        0.949805000      1.425233000     -1.688566000
C        2.410170000      1.011791000     -0.130675000
C        2.508576000     -0.102995000      0.853734000
C        1.405543000     -0.958731000      0.646443000
C        1.221992000     -2.101951000      1.402188000
H        0.363783000     -2.741251000      1.221263000
C        2.167782000     -2.412332000      2.388034000
H        2.051171000     -3.312984000      2.982588000
C        3.250277000     -1.569064000      2.610260000
H        3.971220000     -1.810951000      3.385240000
C        3.428017000     -0.402392000      1.850754000
H        4.271010000      0.245796000      2.064427000
C        3.372759000      2.173893000     -0.256006000
C        2.942390000      3.115333000     -1.388570000
H        2.914950000      2.597530000     -2.352788000
H        3.654835000      3.942402000     -1.471850000
H        1.951475000      3.542736000     -1.202896000
C        3.394774000      2.974845000      1.059983000
H        2.404504000      3.389592000      1.278670000
H        4.099338000      3.809174000      0.974768000
H        3.701566000      2.365893000      1.914194000
C        4.783421000      1.642678000     -0.577905000
H        5.159986000      0.961470000      0.189147000
H        5.486466000      2.479128000     -0.655882000
H        4.787255000      1.108734000     -1.534074000
C        2.280968000     -2.067994000     -1.836968000
C        1.032622000     -1.716276000     -2.227918000
H        0.196913000     -2.390609000     -2.086021000
H        0.913377000     -0.885643000     -2.909680000
Cl      -1.798976000     -2.647815000     -0.634668000
Cl      -1.717143000      0.141245000     -2.616324000
H        3.137928000     -1.414437000     -2.004273000
O        2.520674000     -3.194404000     -1.183923000
C        3.835911000     -3.332665000     -0.641128000
H        3.854828000     -4.287163000     -0.116713000
H        4.580256000     -3.338355000     -1.443503000
H        4.049295000     -2.522833000      0.062597000
64
7Cl(OMe)
Os      -1.435854000     -0.274094000     -0.113718000
C       -2.663375000     -0.486033000      1.728544000
C       -3.411390000      0.271430000      0.786209000
H       -4.392171000     -0.069402000      0.475065000
C       -2.811062000      1.387871000      0.151020000
H       -3.348215000      1.871973000     -0.656707000
C       -1.504540000      1.848820000      0.492424000
C       -0.775450000      1.067038000      1.435421000
H        0.259677000      1.323354000      1.637137000
C       -1.336685000     -0.080961000      2.058330000
H       -0.737502000     -0.683252000      2.731761000
C       -3.259844000     -1.702670000      2.371252000
H       -3.986080000     -2.182714000      1.713468000
H       -3.772182000     -1.396979000      3.290406000
H       -2.488684000     -2.429328000      2.632422000
C       -0.891736000      3.112929000     -0.067475000
H        0.179305000      2.913727000     -0.147865000
C       -1.087238000      4.255770000      0.936733000
H       -0.600302000      5.168150000      0.576575000
H       -0.660227000      4.006561000      1.913786000
H       -2.152013000      4.473196000      1.079210000
C       -1.400354000      3.494940000     -1.454963000
H       -1.308513000      2.659091000     -2.154753000
H       -0.822003000      4.339978000     -1.841894000
H       -2.451123000      3.805126000     -1.430556000
C        0.731604000     -0.599016000     -0.699987000
C        1.361815000      0.705324000     -1.025531000
H        1.059371000      1.269211000     -1.901274000
C        2.303890000      1.089297000     -0.127119000
C        2.410004000      0.015240000      0.876122000
C        1.513594000     -1.017044000      0.516293000
C        1.440110000     -2.191053000      1.267549000
H        0.743441000     -2.972870000      0.979296000
C        2.246084000     -2.328583000      2.393295000
H        2.196649000     -3.238298000      2.984717000
C        3.110718000     -1.295601000      2.775623000
H        3.721805000     -1.407975000      3.666468000
C        3.195788000     -0.125533000      2.028568000
H        3.872568000      0.659628000      2.348417000
C        3.128802000      2.366745000     -0.156853000
C        2.790608000      3.206917000     -1.396663000
H        3.002071000      2.658642000     -2.320901000
H        3.394975000      4.120374000     -1.403017000
H        1.738052000      3.506059000     -1.415554000
C        2.853312000      3.214244000      1.099988000
H        1.802300000      3.517142000      1.147180000
H        3.462593000      4.125301000      1.084477000
H        3.086009000      2.673803000      2.021687000
C        4.628433000      2.015502000     -0.224580000
H        4.962980000      1.445369000      0.645694000
H        5.227405000      2.931910000     -0.272508000
H        4.847826000      1.423306000     -1.119989000
C        2.233805000     -2.007859000     -1.805452000
H        3.041119000     -1.273421000     -1.878881000
C        0.851591000     -1.599750000     -1.911104000
H        0.170252000     -2.444304000     -1.835263000
H        0.675255000     -1.039288000     -2.831503000
O        2.539395000     -3.210014000     -1.543920000
C        3.910431000     -3.547900000     -1.200951000
H        3.957623000     -3.604006000     -0.113593000
H        4.100042000     -4.520760000     -1.648686000
H        4.595534000     -2.792468000     -1.589024000
Cl      -1.882665000     -0.114549000     -2.571703000
Cl      -1.763309000     -2.752860000     -0.396064000
64
TS7Cl(OMe)-3a**
Os      -1.479078000     -0.306888000     -0.106417000
C       -2.341856000     -0.565619000      1.911928000
C       -3.250865000      0.102081000      1.028216000
H       -4.229279000     -0.327323000      0.844034000
C       -2.858439000      1.283777000      0.336497000
H       -3.545643000      1.708756000     -0.386030000
C       -1.553456000      1.833178000      0.486267000
C       -0.648289000      1.103140000      1.303042000
H        0.389155000      1.414409000      1.328984000
C       -1.029225000     -0.055855000      2.034503000
H       -0.285925000     -0.601775000      2.604691000
C       -2.750886000     -1.810546000      2.637506000
H       -3.528654000     -2.349587000      2.094569000
H       -3.146423000     -1.528175000      3.619326000
H       -1.898604000     -2.476313000      2.785800000
C       -1.080239000      3.108156000     -0.178811000
H       -0.027052000      2.941475000     -0.430495000
C       -1.155620000      4.253538000      0.840245000
H       -0.714596000      5.163374000      0.420485000
H       -0.621327000      4.010940000      1.764455000
H       -2.198293000      4.469917000      1.099290000
C       -1.826339000      3.468862000     -1.460342000
H       -1.797571000      2.648664000     -2.181970000
H       -1.366059000      4.350649000     -1.916859000
H       -2.875008000      3.715300000     -1.259678000
C        1.066421000     -0.729215000     -0.950203000
C        1.590568000      0.621936000     -1.172555000
H        1.377325000      1.180826000     -2.076717000
C        2.356096000      1.045559000     -0.126398000
C        2.384441000     -0.044729000      0.854591000
C        1.627680000     -1.133008000      0.344097000
C        1.531217000     -2.336196000      1.047066000
H        0.956471000     -3.160747000      0.638160000
C        2.156254000     -2.446660000      2.282597000
H        2.083202000     -3.375186000      2.841565000
C        2.875344000     -1.367168000      2.815730000
H        3.351153000     -1.465839000      3.787129000
C        2.992134000     -0.173008000      2.112683000
H        3.559728000      0.644744000      2.545297000
C        3.099579000      2.367949000     -0.023717000
C        2.871284000      3.221042000     -1.279553000
H        3.238798000      2.716879000     -2.179599000
H        3.405877000      4.172299000     -1.185572000
H        1.810622000      3.449204000     -1.429246000
C        2.627494000      3.177873000      1.198076000
H        1.575646000      3.461013000      1.092184000
H        3.212054000      4.100297000      1.290845000
H        2.733345000      2.620131000      2.132710000
C        4.612368000      2.095373000      0.095019000
H        4.860948000      1.529556000      0.996930000
H        5.165487000      3.040871000      0.131389000
H        4.971657000      1.524854000     -0.768382000
C        2.203288000     -1.854249000     -2.136157000
H        2.878019000     -1.116799000     -2.567561000
C        0.782013000     -1.670183000     -2.138092000
H        0.193434000     -2.548404000     -1.888140000
H        0.378254000     -1.111713000     -2.978108000
O        2.726199000     -2.930120000     -1.614406000
C        4.121196000     -2.859102000     -1.263552000
H        4.261481000     -2.133498000     -0.459918000
H        4.397465000     -3.855197000     -0.922771000
H        4.713074000     -2.582259000     -2.140330000
Cl      -2.005567000     -0.060890000     -2.490428000
Cl      -1.823338000     -2.720782000     -0.441080000
64
3a**
Os      -2.056355000     -0.178122000      0.065302000
C       -2.403116000      0.712347000      2.019599000
C       -3.175608000      1.369039000      1.002836000
H       -4.257317000      1.375742000      1.088377000
C       -2.564168000      1.952018000     -0.142850000
H       -3.197385000      2.374734000     -0.914009000
C       -1.176437000      1.804667000     -0.359822000
C       -0.419412000      1.099730000      0.633647000
H        0.626502000      0.895805000      0.437900000
C       -1.002830000      0.612277000      1.828763000
H       -0.401071000      0.024544000      2.513087000
C       -3.079813000      0.082037000      3.199404000
H       -4.057416000     -0.317500000      2.919565000
H       -3.227922000      0.838212000      3.977427000
H       -2.473126000     -0.726215000      3.611669000
C       -0.463541000      2.352029000     -1.579320000
H        0.477477000      1.796773000     -1.660662000
C       -0.127327000      3.827243000     -1.317573000
H        0.466114000      4.230470000     -2.143872000
H        0.442947000      3.956373000     -0.392837000
H       -1.044163000      4.421622000     -1.236454000
C       -1.227496000      2.184621000     -2.890952000
H       -1.476462000      1.136698000     -3.075833000
H       -0.610896000      2.546179000     -3.719452000
H       -2.158099000      2.761970000     -2.899169000
C        2.171560000     -0.861107000     -1.181006000
C        2.740819000      0.500619000     -1.159249000
H        2.820265000      1.109901000     -2.051957000
C        3.128333000      0.851905000      0.088146000
C        2.834772000     -0.290125000      0.986748000
C        2.252667000     -1.324539000      0.222162000
C        1.854993000     -2.520608000      0.807985000
H        1.416634000     -3.308400000      0.204840000
C        2.033928000     -2.686983000      2.180400000
H        1.727215000     -3.614449000      2.654462000
C        2.605724000     -1.669746000      2.948178000
H        2.741016000     -1.813800000      4.016000000
C        3.009608000     -0.471306000      2.361596000
H        3.454312000      0.300638000      2.980453000
C        3.717359000      2.185621000      0.510796000
C        3.826625000      3.132675000     -0.692033000
H        4.486337000      2.725771000     -1.465623000
H        4.240281000      4.094664000     -0.372042000
H        2.846147000      3.322383000     -1.142406000
C        2.802543000      2.848138000      1.559279000
H        1.798916000      3.008574000      1.151413000
H        3.209581000      3.823061000      1.849443000
H        2.700963000      2.246611000      2.465860000
C        5.125356000      1.978776000      1.098733000
H        5.116613000      1.319576000      1.971044000
H        5.549830000      2.939794000      1.409941000
H        5.795657000      1.537640000      0.353402000
C        2.356479000     -1.795324000     -2.385763000
H        2.928862000     -1.377187000     -3.215535000
C        1.014310000     -1.251851000     -2.106458000
H        0.286923000     -1.938956000     -1.683685000
H        0.611655000     -0.482703000     -2.758059000
O        2.548685000     -3.143811000     -2.163513000
C        3.901021000     -3.459483000     -1.885853000
H        4.258051000     -2.936638000     -0.989660000
H        3.950687000     -4.536735000     -1.716092000
H        4.552563000     -3.198527000     -2.731443000
Cl      -3.138988000     -0.865466000     -1.950478000
Cl      -1.927263000     -2.477175000      0.681343000
64
TS6I-7I(OMe)
Os      -0.708941000     -0.641001000     -0.412236000
I       -1.375793000     -1.485336000      2.224469000
I       -2.803429000      1.289159000     -0.192795000
C       -1.674395000     -1.156365000     -2.461657000
C       -1.788213000     -2.291027000     -1.636921000
H       -2.763110000     -2.725508000     -1.449613000
C       -0.654547000     -2.779271000     -0.936667000
H       -0.789186000     -3.593521000     -0.234478000
C        0.652582000     -2.258090000     -1.154376000
C        0.740649000     -1.091528000     -1.970366000
H        1.703701000     -0.601862000     -2.080264000
C       -0.398993000     -0.518389000     -2.590573000
H       -0.302011000      0.387890000     -3.177188000
C       -2.860199000     -0.624239000     -3.206744000
H       -3.791724000     -0.828153000     -2.675917000
H       -2.900461000     -1.124238000     -4.181256000
H       -2.774966000      0.450200000     -3.376382000
C        1.910375000     -2.929483000     -0.648101000
H        2.640708000     -2.134830000     -0.473116000
C        2.456146000     -3.834806000     -1.761623000
H        3.396045000     -4.298314000     -1.445167000
H        2.647439000     -3.270522000     -2.680115000
H        1.744646000     -4.634570000     -1.995956000
C        1.725672000     -3.707845000      0.651613000
H        1.281633000     -3.087759000      1.435280000
H        2.695463000     -4.070281000      1.006399000
H        1.084907000     -4.584637000      0.508589000
C        0.758116000      0.601120000      0.302436000
C        1.979254000     -0.012229000      0.877709000
H        1.924519000     -0.848744000      1.561167000
C        3.107399000      0.540152000      0.380823000
C        2.702516000      1.674953000     -0.493942000
C        1.291969000      1.743650000     -0.496264000
C        0.624949000      2.711497000     -1.228618000
H       -0.459608000      2.745424000     -1.231597000
C        1.371614000      3.640391000     -1.962486000
H        0.862105000      4.412575000     -2.530602000
C        2.759992000      3.571131000     -1.972700000
H        3.332211000      4.286773000     -2.555400000
C        3.436924000      2.582912000     -1.246186000
H        4.519782000      2.540798000     -1.288243000
C        4.530205000      0.102401000      0.663378000
C        4.555904000     -1.079802000      1.641766000
H        4.088144000     -0.821594000      2.597293000
H        5.593171000     -1.367472000      1.841904000
H        4.039584000     -1.954864000      1.235196000
C        5.211741000     -0.334256000     -0.647899000
H        4.691395000     -1.190417000     -1.092134000
H        6.245974000     -0.635370000     -0.448798000
H        5.234223000      0.466754000     -1.391474000
C        5.308475000      1.269744000      1.301531000
H        5.364707000      2.141067000      0.644715000
H        6.333263000      0.954842000      1.526912000
H        4.835424000      1.583489000      2.237988000
C       -0.421371000      2.674752000      2.000952000
H       -1.471881000      2.451993000      2.170351000
C        0.559863000      1.764393000      2.254553000
H        0.301995000      0.890900000      2.840046000
H        1.591095000      2.094288000      2.231833000
O       -0.127327000      3.863724000      1.513134000
C       -1.226012000      4.705652000      1.148513000
H       -0.803686000      5.693168000      0.966341000
H       -1.704409000      4.325959000      0.241497000
H       -1.957906000      4.757673000      1.959427000
64
7I(OMe)
Os       0.488109000     -0.646995000      0.556622000
I        0.909902000     -2.243642000     -1.810635000
I        2.901916000      0.664951000     -0.173469000
C        1.192007000     -0.700759000      2.656676000
C        1.165654000     -2.052657000      2.205381000
H        2.065809000     -2.654786000      2.246911000
C        0.005992000     -2.555773000      1.584302000
H        0.044854000     -3.542231000      1.137390000
C       -1.185755000     -1.774270000      1.447749000
C       -1.148179000     -0.436594000      1.936633000
H       -2.010336000      0.203527000      1.780050000
C        0.017463000      0.099600000      2.545816000
H        0.036372000      1.135013000      2.864646000
C        2.430115000     -0.130457000      3.286847000
H        3.332663000     -0.602284000      2.891181000
H        2.394501000     -0.313298000      4.366293000
H        2.494785000      0.947932000      3.126452000
C       -2.485521000     -2.307321000      0.877786000
H       -2.861114000     -1.524865000      0.210791000
C       -3.493564000     -2.490196000      2.020874000
H       -4.455735000     -2.832937000      1.626231000
H       -3.662758000     -1.554890000      2.563546000
H       -3.137149000     -3.238783000      2.737882000
C       -2.348388000     -3.594480000      0.070019000
H       -1.621657000     -3.487094000     -0.739389000
H       -3.315384000     -3.851960000     -0.372704000
H       -2.042201000     -4.436526000      0.701244000
C       -0.402067000      0.990326000     -0.698942000
C       -1.681221000      0.459142000     -1.265177000
H       -1.678414000     -0.357860000     -1.977921000
C       -2.784021000      1.107105000     -0.826439000
C       -2.325085000      2.170104000      0.088390000
C       -0.913964000      2.119641000      0.155962000
C       -0.224325000      3.009399000      0.976392000
H        0.857519000      2.961081000      1.042668000
C       -0.929178000      3.952157000      1.721687000
H       -0.391155000      4.645652000      2.361900000
C       -2.323721000      4.005358000      1.654119000
H       -2.866522000      4.740917000      2.241135000
C       -3.026698000      3.117588000      0.844359000
H       -4.109703000      3.175102000      0.809771000
C       -4.225800000      0.818872000     -1.215536000
C       -4.298989000     -0.361004000     -2.195700000
H       -3.755337000     -0.148850000     -3.122260000
H       -5.343463000     -0.562272000     -2.457614000
H       -3.881075000     -1.275716000     -1.761045000
C       -5.067513000      0.462776000      0.025338000
H       -4.699042000     -0.451960000      0.498890000
H       -6.111665000      0.292068000     -0.261114000
H       -5.055475000      1.254759000      0.778337000
C       -4.831282000      2.055510000     -1.908372000
H       -4.839010000      2.931972000     -1.254451000
H       -5.866105000      1.853717000     -2.208034000
H       -4.261428000      2.314681000     -2.807103000
C        1.822855000      2.066086000     -1.680147000
H        2.506441000      1.942933000     -2.524144000
C        0.467854000      1.444310000     -1.897768000
H        0.621101000      0.586492000     -2.556335000
H       -0.085020000      2.199487000     -2.476085000
O        1.779983000      3.323394000     -1.210717000
C        2.997649000      4.052210000     -1.263227000
H        2.753722000      5.088207000     -1.028227000
H        3.706401000      3.665560000     -0.520172000
H        3.447180000      3.992276000     -2.260890000
64
TS7I(OMe)-3a*
Os      -0.986988000      0.338949000      0.437228000
I       -1.943965000      1.247464000     -2.064411000
I       -2.569890000     -2.005627000      0.054707000
C       -1.522731000      0.210989000      2.598106000
C       -2.216274000      1.274151000      1.939249000
H       -3.300221000      1.294348000      1.950114000
C       -1.500847000      2.280933000      1.233482000
H       -2.062392000      3.038409000      0.699597000
C       -0.081327000      2.255648000      1.143776000
C        0.573635000      1.125298000      1.702946000
H        1.636256000      1.002553000      1.526957000
C       -0.117984000      0.130441000      2.446120000
H        0.419715000     -0.728505000      2.831723000
C       -2.265049000     -0.810310000      3.405028000
H       -3.293482000     -0.925846000      3.059963000
H       -2.286095000     -0.468872000      4.446169000
H       -1.767392000     -1.781185000      3.370909000
C        0.757504000      3.348895000      0.515915000
H        1.561500000      2.842254000     -0.028952000
C        1.385850000      4.170516000      1.652295000
H        2.084207000      4.908687000      1.245099000
H        1.933000000      3.537915000      2.358041000
H        0.611370000      4.707767000      2.211477000
C        0.016359000      4.264015000     -0.454189000
H       -0.434647000      3.705352000     -1.277330000
H        0.719942000      4.987749000     -0.877482000
H       -0.772886000      4.831681000      0.051432000
C        1.093763000     -0.866003000     -0.930985000
C        2.006863000      0.239446000     -1.233306000
H        1.830781000      0.923460000     -2.056095000
C        3.070859000      0.265861000     -0.379842000
C        2.905289000     -0.857371000      0.547453000
C        1.718500000     -1.559456000      0.204094000
C        1.344304000     -2.715514000      0.895661000
H        0.439628000     -3.248759000      0.619899000
C        2.133317000     -3.156578000      1.950692000
H        1.849085000     -4.049940000      2.499326000
C        3.292687000     -2.456728000      2.315248000
H        3.896530000     -2.810745000      3.145729000
C        3.680584000     -1.315711000      1.622756000
H        4.587086000     -0.798173000      1.919004000
C        4.260932000      1.210613000     -0.439238000
C        4.090182000      2.230647000     -1.573553000
H        4.013506000      1.737744000     -2.548458000
H        4.953692000      2.903676000     -1.604848000
H        3.194452000      2.844747000     -1.434007000
C        4.429399000      1.982620000      0.881716000
H        3.569938000      2.633681000      1.064410000
H        5.323620000      2.615261000      0.841460000
H        4.533871000      1.316234000      1.741858000
C        5.536855000      0.392053000     -0.724057000
H        5.744254000     -0.336095000      0.064950000
H        6.405308000      1.055835000     -0.804187000
H        5.440455000     -0.154971000     -1.668338000
C        1.565131000     -2.230007000     -2.330345000
H        2.391156000     -1.734030000     -2.837637000
C        0.323493000     -1.558088000     -2.073878000
H       -0.490893000     -2.205452000     -1.760878000
H        0.022891000     -0.832811000     -2.826026000
O        1.730976000     -3.463684000     -1.947134000
C        3.088251000     -3.936996000     -1.848372000
H        3.591463000     -3.432186000     -1.021331000
H        3.019446000     -5.005343000     -1.651828000
H        3.615190000     -3.758647000     -2.789314000
64
3a*
Os      -1.635461000     -0.525505000     -0.239415000
I       -1.790151000     -0.539536000      2.503141000
I       -2.380208000      2.153922000     -0.323639000
C       -2.677704000     -1.174772000     -2.050923000
C       -2.773838000     -2.152883000     -1.009119000
H       -3.753949000     -2.444813000     -0.647082000
C       -1.610541000     -2.712801000     -0.408927000
H       -1.728384000     -3.410941000      0.410990000
C       -0.325464000     -2.232994000     -0.752292000
C       -0.241350000     -1.195770000     -1.734775000
H        0.724820000     -0.745249000     -1.934621000
C       -1.386492000     -0.714191000     -2.416093000
H       -1.286988000      0.109577000     -3.114023000
C       -3.919512000     -0.597153000     -2.661323000
H       -4.712551000     -0.505414000     -1.915333000
H       -4.272880000     -1.262670000     -3.455899000
H       -3.726989000      0.386988000     -3.091953000
C        0.955639000     -2.784216000     -0.167431000
H        1.664680000     -1.950069000     -0.105878000
C        1.498928000     -3.809970000     -1.175616000
H        2.420410000     -4.262055000     -0.799446000
H        1.713675000     -3.346050000     -2.143453000
H        0.769670000     -4.612219000     -1.335621000
C        0.811469000     -3.400825000      1.220382000
H        0.368203000     -2.696545000      1.929566000
H        1.799196000     -3.685506000      1.595854000
H        0.196880000     -4.307497000      1.200674000
C        2.440976000      1.530921000      0.904964000
C        3.472265000      0.573593000      1.347518000
H        3.783248000      0.493570000      2.382515000
C        3.974892000     -0.127006000      0.306392000
C        3.257747000      0.313052000     -0.914760000
C        2.329532000      1.315217000     -0.553494000
C        1.531860000      1.940075000     -1.505807000
H        0.834407000      2.717171000     -1.212531000
C        1.657722000      1.560235000     -2.842175000
H        1.044884000      2.041888000     -3.598230000
C        2.563248000      0.562411000     -3.210959000
H        2.648686000      0.271808000     -4.253873000
C        3.363403000     -0.066619000     -2.256090000
H        4.061419000     -0.834906000     -2.570512000
C        5.101932000     -1.144196000      0.362690000
C        5.614855000     -1.308782000      1.799734000
H        6.018378000     -0.370054000      2.193740000
H        6.416598000     -2.054252000      1.823026000
H        4.821372000     -1.650091000      2.473072000
C        4.604667000     -2.515541000     -0.126258000
H        3.822242000     -2.895041000      0.538727000
H        5.426682000     -3.240224000     -0.126907000
H        4.195978000     -2.471808000     -1.139028000
C        6.277737000     -0.670586000     -0.513644000
H        5.995481000     -0.552813000     -1.563116000
H        7.094673000     -1.399389000     -0.467907000
H        6.661823000      0.291893000     -0.159403000
C        2.365528000      2.941392000      1.524781000
H        3.093002000      3.143185000      2.312752000
C        1.277612000      1.982947000      1.785191000
H        0.335320000      2.157316000      1.273724000
H        1.198654000      1.534204000      2.769568000
O        2.082374000      4.013695000      0.703557000
C        3.239381000      4.523521000      0.066124000
H        3.732881000      3.754956000     -0.542317000
H        2.916407000      5.340544000     -0.581956000
H        3.960174000      4.910549000      0.799842000
16
CH2CH-Ph
C        2.961871000      0.337008000      0.081076000
H        2.806052000      1.399941000      0.245831000
H        3.992389000     -0.002859000      0.043470000
C        1.955925000     -0.528599000     -0.061786000
H        2.193434000     -1.582233000     -0.205318000
C        0.511793000     -0.220725000     -0.035409000
C        0.010594000      1.089486000     -0.050639000
C       -0.403774000     -1.280760000      0.003330000
C       -1.358567000      1.326671000     -0.017229000
H        0.694468000      1.931716000     -0.097437000
C       -1.775278000     -1.044646000      0.037653000
H       -0.031607000     -2.302221000      0.009312000
C       -2.258021000      0.261332000      0.028726000
H       -1.727697000      2.347962000     -0.032133000
H       -2.467299000     -1.880957000      0.068956000
H       -3.327005000      0.450054000      0.052996000
70
TS6I-7I(Ph)
Os      -1.286926000     -0.226871000      0.387468000
I       -2.334143000     -0.238238000     -2.302647000
I       -0.722706000     -3.052191000      0.074309000
C       -2.278706000     -0.862544000      2.368436000
C       -3.281947000     -0.345742000      1.523537000
H       -4.145950000     -0.952138000      1.278260000
C       -3.097785000      0.907625000      0.884162000
H       -3.842011000      1.236711000      0.169000000
C       -1.979438000      1.744859000      1.163265000
C       -0.965326000      1.190969000      1.999681000
H       -0.052084000      1.755886000      2.159590000
C       -1.084676000     -0.101923000      2.570661000
H       -0.278680000     -0.507555000      3.171011000
C       -2.457662000     -2.180973000      3.057894000
H       -3.096279000     -2.850657000      2.479575000
H       -2.936711000     -1.995349000      4.026147000
H       -1.499466000     -2.670570000      3.238586000
C       -1.865754000      3.177753000      0.687854000
H       -0.799995000      3.367351000      0.532822000
C       -2.353078000      4.104332000      1.810481000
H       -2.214889000      5.151678000      1.523137000
H       -1.801513000      3.932886000      2.740554000
H       -3.418182000      3.945320000      2.013008000
C       -2.594967000      3.466025000     -0.621294000
H       -2.268947000      2.793486000     -1.419537000
H       -2.397375000      4.495938000     -0.933873000
H       -3.679932000      3.362524000     -0.512056000
C        0.598258000      0.409731000     -0.260080000
C        0.717246000      1.766654000     -0.838023000
H        0.025207000      2.121839000     -1.590098000
C        1.705979000      2.486292000     -0.261259000
C        2.401061000      1.599410000      0.708614000
C        1.758117000      0.344622000      0.688767000
C        2.187813000     -0.696677000      1.491830000
H        1.678782000     -1.654934000      1.465604000
C        3.300437000     -0.495719000      2.315995000
H        3.665513000     -1.309606000      2.934669000
C        3.937499000      0.740803000      2.348359000
H        4.793325000      0.889641000      2.999728000
C        3.488745000      1.800791000      1.552884000
H        3.993870000      2.758820000      1.608924000
C        2.050649000      3.932578000     -0.555251000
C        1.100700000      4.513746000     -1.611338000
H        1.166733000      3.966215000     -2.557204000
H        1.362453000      5.558112000     -1.810106000
H        0.059149000      4.488993000     -1.275243000
C        1.927478000      4.775140000      0.728851000
H        0.909742000      4.727945000      1.131791000
H        2.154148000      5.824201000      0.509823000
H        2.614223000      4.442392000      1.511284000
C        3.489467000      4.014222000     -1.102464000
H        4.227427000      3.633163000     -0.391955000
H        3.743199000      5.056878000     -1.322974000
H        3.584240000      3.440993000     -2.030985000
C        2.566641000     -0.414121000     -1.876846000
H        2.905015000      0.568269000     -2.204029000
C        1.223373000     -0.672959000     -1.956874000
H        0.830746000     -1.654094000     -1.718794000
H        0.615539000     -0.067283000     -2.619113000
C        3.594908000     -1.253770000     -1.303757000
C        3.366381000     -2.589328000     -0.925820000
C        4.857546000     -0.683691000     -1.066608000
C        4.376464000     -3.325802000     -0.324350000
H        2.396631000     -3.045433000     -1.097225000
C        5.863570000     -1.421556000     -0.457587000
H        5.033343000      0.350737000     -1.348565000
C        5.623294000     -2.743962000     -0.087558000
H        4.193812000     -4.355979000     -0.036528000
H        6.831777000     -0.968500000     -0.271364000
H        6.408805000     -3.323695000      0.387539000
70
7I(Ph)
Os      -1.378871000      0.067200000      0.369107000
C       -2.334318000     -0.154185000      2.375173000
C       -3.223984000      0.570830000      1.529105000
H       -4.226147000      0.195814000      1.357116000
C       -2.766318000      1.706405000      0.825098000
H       -3.434343000      2.180705000      0.115743000
C       -1.434240000      2.203829000      0.981336000
C       -0.556785000      1.449477000      1.804142000
H        0.484392000      1.746824000      1.866684000
C       -0.991093000      0.288122000      2.501659000
H       -0.289072000     -0.287196000      3.094145000
C       -2.800870000     -1.351733000      3.148167000
H       -3.666403000     -1.822045000      2.679493000
H       -3.087591000     -1.022017000      4.153157000
H       -2.005654000     -2.093835000      3.244553000
C       -0.932694000      3.500358000      0.376376000
H        0.063195000      3.285550000     -0.025780000
C       -0.783873000      4.538953000      1.498661000
H       -0.353205000      5.464099000      1.102182000
H       -0.134903000      4.180774000      2.303771000
H       -1.760001000      4.778495000      1.935299000
C       -1.800424000      4.059620000     -0.747434000
H       -1.944639000      3.331007000     -1.548360000
H       -1.320277000      4.945518000     -1.174531000
H       -2.784737000      4.367130000     -0.376440000
C        0.779910000     -0.399276000     -0.294919000
C        1.419112000      0.891065000     -0.744217000
H        1.066252000      1.430017000     -1.615413000
C        2.395977000      1.311732000      0.100069000
C        2.526930000      0.295767000      1.151164000
C        1.590433000     -0.732907000      0.897510000
C        1.512886000     -1.849993000      1.735674000
H        0.787945000     -2.633470000      1.528711000
C        2.348982000     -1.929726000      2.839947000
H        2.294807000     -2.788853000      3.501796000
C        3.263638000     -0.900517000      3.109458000
H        3.907721000     -0.970971000      3.981126000
C        3.355680000      0.209392000      2.280430000
H        4.069399000      0.991319000      2.515737000
C        3.204244000      2.594526000     -0.008038000
C        2.812991000      3.382620000     -1.265529000
H        2.984622000      2.796138000     -2.174595000
H        3.417187000      4.293405000     -1.335205000
H        1.760223000      3.683207000     -1.250945000
C        2.949305000      3.484528000      1.222795000
H        1.892190000      3.757504000      1.291280000
H        3.529743000      4.411137000      1.148753000
H        3.229025000      2.989086000      2.156652000
C        4.706979000      2.268904000     -0.108087000
H        5.289697000      3.196770000     -0.131006000
H        4.921298000      1.714109000     -1.026254000
H        5.063620000      1.668775000      0.732593000
C        2.080302000     -1.163602000     -2.011567000
H        2.034567000     -0.458619000     -2.838877000
C        0.821835000     -1.544069000     -1.406778000
H        0.803352000     -2.518171000     -0.923302000
H       -0.009747000     -1.439716000     -2.098826000
C        3.375382000     -1.548476000     -1.584844000
C        3.582650000     -2.555779000     -0.615018000
C        4.490072000     -0.848916000     -2.104589000
C        4.862008000     -2.822534000     -0.155558000
H        2.745709000     -3.134603000     -0.245832000
C        5.763327000     -1.123806000     -1.644107000
H        4.327368000     -0.079327000     -2.853451000
C        5.944648000     -2.102879000     -0.661469000
H        5.019141000     -3.590192000      0.593974000
H        6.616436000     -0.580046000     -2.034602000
H        6.944852000     -2.312015000     -0.294409000
I       -2.004509000      0.506348000     -2.454591000
I       -2.154320000     -2.678987000     -0.103046000
70
TS7I(Ph)-3b*
Os      -1.373887000      0.033466000      0.376624000
C       -2.157038000     -0.224909000      2.446030000
C       -3.122719000      0.443451000      1.633524000
H       -4.110879000      0.014379000      1.514154000
C       -2.770677000      1.611151000      0.912044000
H       -3.502986000      2.046757000      0.242588000
C       -1.462391000      2.176301000      0.997509000
C       -0.500971000      1.456075000      1.751140000
H        0.528401000      1.795409000      1.737007000
C       -0.833871000      0.280201000      2.479140000
H       -0.062608000     -0.261306000      3.015106000
C       -2.524578000     -1.435085000      3.250899000
H       -3.397234000     -1.942340000      2.837862000
H       -2.763572000     -1.108707000      4.269322000
H       -1.695573000     -2.143801000      3.304451000
C       -1.057863000      3.494473000      0.368076000
H       -0.074021000      3.330014000     -0.085780000
C       -0.906036000      4.536895000      1.487083000
H       -0.520383000      5.476062000      1.077733000
H       -0.219528000      4.200195000      2.269848000
H       -1.875022000      4.741986000      1.955900000
C       -2.010454000      4.012366000     -0.705596000
H       -2.149843000      3.285299000     -1.508627000
H       -1.604451000      4.929929000     -1.142208000
H       -2.991993000      4.254912000     -0.283255000
C        0.920603000     -0.398953000     -0.438817000
C        1.448574000      0.943096000     -0.845324000
H        1.073876000      1.471057000     -1.713899000
C        2.387961000      1.404549000      0.022763000
C        2.567312000      0.376162000      1.054907000
C        1.706878000     -0.709068000      0.763632000
C        1.680175000     -1.846095000      1.575391000
H        1.010617000     -2.668878000      1.338287000
C        2.494107000     -1.894079000      2.698815000
H        2.480466000     -2.768315000      3.342702000
C        3.331309000     -0.812863000      3.008997000
H        3.957315000     -0.858038000      3.895518000
C        3.371673000      0.318204000      2.202518000
H        4.027970000      1.138500000      2.472176000
C        3.125228000      2.732576000     -0.052876000
C        2.705795000      3.519273000     -1.302065000
H        2.920810000      2.959000000     -2.218468000
H        3.258558000      4.463558000     -1.349860000
H        1.637490000      3.759690000     -1.295981000
C        2.817926000      3.591310000      1.187815000
H        1.750356000      3.820274000      1.246264000
H        3.361608000      4.541480000      1.136373000
H        3.105663000      3.092729000      2.117626000
C        4.644120000      2.488183000     -0.140338000
H        5.178141000      3.445168000     -0.143072000
H        4.898349000      1.956885000     -1.062346000
H        5.020433000      1.895987000      0.697445000
C        2.076455000     -1.124921000     -2.054852000
H        2.046616000     -0.381200000     -2.846694000
C        0.809378000     -1.545788000     -1.518456000
H        0.780350000     -2.511099000     -1.020843000
H       -0.029387000     -1.412636000     -2.194828000
C        3.378987000     -1.522023000     -1.613577000
C        3.591608000     -2.633442000     -0.773730000
C        4.477826000     -0.721206000     -1.984605000
C        4.865001000     -2.915699000     -0.303814000
H        2.762871000     -3.278769000     -0.507448000
C        5.747556000     -1.006046000     -1.509281000
H        4.312523000      0.132393000     -2.635374000
C        5.937773000     -2.098315000     -0.661155000
H        5.024572000     -3.770432000      0.344698000
H        6.587370000     -0.378791000     -1.788953000
H        6.931071000     -2.318547000     -0.282212000
I       -2.157528000      0.468023000     -2.389977000
I       -2.062857000     -2.703246000     -0.043484000
70
3b*
Os       1.733337000     -0.370385000      0.439013000
C        1.423489000     -1.269862000      2.445770000
C        2.567910000     -1.803881000      1.780546000
H        3.542534000     -1.716301000      2.249109000
C        2.469107000     -2.425872000      0.498491000
H        3.378278000     -2.779543000      0.028437000
C        1.243523000     -2.451637000     -0.207530000
C        0.136428000     -1.791243000      0.406911000
H       -0.783914000     -1.677341000     -0.153835000
C        0.207277000     -1.256951000      1.726381000
H       -0.650498000     -0.735398000      2.135378000
C        1.538529000     -0.639852000      3.800658000
H        2.516234000     -0.171195000      3.934411000
H        1.420832000     -1.412161000      4.568248000
H        0.763325000      0.115083000      3.947284000
C        1.082329000     -3.016836000     -1.609573000
H        0.746202000     -2.186743000     -2.243309000
C       -0.020718000     -4.083264000     -1.607917000
H       -0.143049000     -4.498233000     -2.613051000
H       -0.981786000     -3.659944000     -1.302413000
H        0.225986000     -4.906500000     -0.928598000
C        2.378096000     -3.568207000     -2.199552000
H        3.160309000     -2.805541000     -2.248222000
H        2.193633000     -3.919505000     -3.218646000
H        2.751422000     -4.417748000     -1.616815000
C       -2.442348000      0.143135000     -1.111295000
C       -3.021051000     -1.192985000     -1.375373000
H       -3.049210000     -1.623159000     -2.369798000
C       -3.477356000     -1.768477000     -0.240689000
C       -3.228354000     -0.819992000      0.872812000
C       -2.602961000      0.332968000      0.351069000
C       -2.221932000      1.380682000      1.180630000
H       -1.735463000      2.261736000      0.776640000
C       -2.464536000      1.279702000      2.550333000
H       -2.163864000      2.087851000      3.209931000
C       -3.084482000      0.144989000      3.076231000
H       -3.267663000      0.076459000      4.144372000
C       -3.470447000     -0.907217000      2.246017000
H       -3.948326000     -1.777576000      2.681653000
C       -4.117087000     -3.139950000     -0.109124000
C       -4.213769000     -3.827964000     -1.477953000
H       -4.823364000     -3.244775000     -2.176163000
H       -4.680590000     -4.812257000     -1.366658000
H       -3.225804000     -3.976598000     -1.927019000
C       -3.267758000     -4.029187000      0.819860000
H       -2.266358000     -4.181359000      0.404613000
H       -3.738460000     -5.012166000      0.932366000
H       -3.151913000     -3.599236000      1.817793000
C       -5.542252000     -2.998588000      0.458788000
H       -5.550352000     -2.543059000      1.452179000
H       -6.014716000     -3.983790000      0.540453000
H       -6.161442000     -2.378608000     -0.198258000
C       -2.543606000      1.275438000     -2.145114000
H       -3.045706000      0.966879000     -3.059223000
C       -1.225274000      0.642852000     -1.879198000
H       -0.497878000      1.203668000     -1.299414000
H       -0.802304000     -0.020818000     -2.626419000
I        2.892703000      0.447827000     -1.937280000
I        1.682648000      2.255117000      1.277261000
C       -2.857966000      2.670144000     -1.706598000
C       -1.864892000      3.645846000     -1.594123000
C       -4.176578000      3.009099000     -1.385250000
C       -2.180246000      4.931866000     -1.158087000
H       -0.835676000      3.398255000     -1.838078000
C       -4.494192000      4.292816000     -0.954159000
H       -4.953607000      2.252990000     -1.460718000
C       -3.494801000      5.258225000     -0.835221000
H       -1.395930000      5.677731000     -1.070503000
H       -5.521984000      4.538427000     -0.703590000
H       -3.740570000      6.258908000     -0.492577000
