64
2*OEt2
Al      -0.041298000      1.177576000      0.902754000
O       -0.047223000      2.476858000     -0.528257000
C       -0.071902000      2.295590000      2.518294000
H        0.790727000      2.967888000      2.567681000
H       -0.057157000      1.686696000      3.427747000
H       -0.968943000      2.921245000      2.571219000
C       -1.210637000      3.311892000     -0.702353000
H       -1.561096000      3.181180000     -1.726947000
H       -1.966598000      2.898406000     -0.035215000
C       -0.940632000      4.759758000     -0.376825000
H       -0.559262000      4.864180000      0.639111000
H       -1.875687000      5.316031000     -0.454417000
H       -0.227670000      5.203673000     -1.071287000
C        1.030665000      2.651387000     -1.476545000
H        0.632249000      3.205445000     -2.325447000
H        1.303891000      1.653247000     -1.814872000
C        2.207413000      3.357527000     -0.849588000
H        1.947097000      4.367363000     -0.534741000
H        3.015504000      3.418528000     -1.580052000
H        2.577246000      2.805891000      0.015087000
C       -1.448484000     -0.120800000      0.408533000
C       -0.806944000     -1.284943000     -0.054514000
C       -1.578061000     -2.358750000     -0.497116000
H       -1.113511000     -3.266954000     -0.861138000
C       -2.960970000     -2.287202000     -0.481869000
H       -3.525982000     -3.142300000     -0.832939000
C       -3.631052000     -1.150764000     -0.026404000
C       -2.842628000     -0.086902000      0.412147000
H       -3.331494000      0.809304000      0.774838000
C       -5.161805000     -1.119914000     -0.024691000
C       -5.679754000     -1.325110000     -1.456311000
H       -5.317336000     -0.535766000     -2.118129000
H       -6.771947000     -1.304501000     -1.469498000
H       -5.359402000     -2.283066000     -1.867662000
C       -5.718312000      0.205989000      0.498345000
H       -5.412468000      0.396834000      1.528477000
H       -6.809273000      0.174743000      0.477396000
H       -5.399801000      1.050584000     -0.115512000
C       -5.693891000     -2.249309000      0.870480000
H       -5.373213000     -3.229403000      0.515300000
H       -6.786250000     -2.239148000      0.883107000
H       -5.341057000     -2.130618000      1.896917000
C        1.349037000     -0.140962000      0.419294000
C        0.691930000     -1.298774000     -0.039588000
C        1.449759000     -2.395236000     -0.449047000
H        0.973157000     -3.301455000     -0.802088000
C        2.833128000     -2.350958000     -0.411620000
H        3.386784000     -3.222387000     -0.739944000
C        3.517664000     -1.221138000      0.038788000
C        2.743222000     -0.137889000      0.452106000
H        3.243917000      0.750878000      0.815085000
C        5.048343000     -1.216155000      0.061462000
C        5.549391000     -2.337026000      0.984614000
H        5.185872000     -2.192532000      2.003974000
H        6.641509000     -2.345591000      1.011045000
H        5.215811000     -3.317991000      0.643883000
C        5.581083000     -1.456826000     -1.359214000
H        5.250695000     -2.417104000     -1.756971000
H        6.673524000     -1.453829000     -1.358569000
H        5.239991000     -0.674272000     -2.040233000
C        5.619756000      0.110676000      0.565902000
H        5.318923000      0.948703000     -0.065841000
H        6.710258000      0.063043000      0.555644000
H        5.307728000      0.324736000      1.589566000
98
trans-(2)2
Al       0.385582000     -1.131160000      0.545652000
C       -1.049128000     -2.362339000     -0.016751000
C       -2.297659000     -1.806823000      0.298632000
C       -3.465706000     -2.420877000     -0.151873000
H       -4.435089000     -1.981219000      0.049302000
C       -3.397102000     -3.598737000     -0.871820000
H       -4.319952000     -4.049082000     -1.215058000
C       -2.173884000     -4.213638000     -1.157465000
C       -1.019837000     -3.559966000     -0.733441000
H       -0.055589000     -3.994079000     -0.966006000
C       -2.150625000     -5.536732000     -1.927316000
C       -3.047121000     -6.563727000     -1.218985000
H       -4.085250000     -6.234527000     -1.169137000
H       -3.026263000     -7.512857000     -1.758820000
H       -2.700419000     -6.745558000     -0.199738000
C       -2.680789000     -5.297672000     -3.349208000
H       -2.061707000     -4.570878000     -3.878784000
H       -2.672137000     -6.230293000     -3.917892000
H       -3.705186000     -4.922473000     -3.335641000
C       -0.744142000     -6.132509000     -2.026378000
H       -0.061999000     -5.491456000     -2.585964000
H       -0.312492000     -6.313543000     -1.040289000
H       -0.794117000     -7.089480000     -2.548810000
C       -1.106029000      0.169543000      1.237609000
C       -2.291277000     -0.601552000      1.166857000
C       -3.354295000     -0.285831000      2.005405000
H       -4.269598000     -0.862754000      1.968041000
C       -3.244462000      0.734685000      2.934781000
H       -4.099712000      0.948956000      3.563355000
C       -2.061291000      1.453428000      3.105170000
C       -1.018067000      1.150515000      2.238357000
H       -0.092134000      1.700308000      2.323416000
C       -1.955584000      2.537468000      4.178485000
C       -2.837970000      3.725061000      3.766001000
H       -3.882961000      3.426915000      3.664994000
H       -2.783638000      4.516671000      4.516529000
H       -2.511392000      4.139299000      2.809930000
C       -2.436272000      1.992333000      5.530861000
H       -1.843527000      1.127691000      5.835586000
H       -2.332642000      2.761836000      6.298433000
H       -3.484344000      1.693147000      5.505542000
C       -0.517360000      3.030596000      4.351440000
H        0.153946000      2.219844000      4.641414000
H       -0.127088000      3.481980000      3.439591000
H       -0.484430000      3.790193000      5.134159000
C        1.904338000     -1.437639000      1.730454000
H        2.388740000     -0.493778000      1.995813000
H        1.600541000     -1.926565000      2.660177000
H        2.659846000     -2.069781000      1.254838000
Al      -0.385582000      1.131160000     -0.545652000
C        1.049128000      2.362339000      0.016751000
C        2.297659000      1.806823000     -0.298632000
C        3.465706000      2.420877000      0.151873000
H        4.435089000      1.981219000     -0.049302000
C        3.397102000      3.598737000      0.871820000
H        4.319952000      4.049082000      1.215058000
C        2.173884000      4.213638000      1.157465000
C        1.019837000      3.559966000      0.733441000
H        0.055589000      3.994079000      0.966006000
C        2.150625000      5.536732000      1.927316000
C        3.047121000      6.563727000      1.218985000
H        4.085250000      6.234527000      1.169137000
H        3.026263000      7.512857000      1.758820000
H        2.700419000      6.745558000      0.199738000
C        2.680789000      5.297672000      3.349208000
H        2.061707000      4.570878000      3.878784000
H        2.672137000      6.230293000      3.917892000
H        3.705186000      4.922473000      3.335641000
C        0.744142000      6.132509000      2.026378000
H        0.061999000      5.491456000      2.585964000
H        0.312492000      6.313543000      1.040289000
H        0.794117000      7.089480000      2.548810000
C        1.106029000     -0.169543000     -1.237609000
C        2.291277000      0.601552000     -1.166857000
C        3.354295000      0.285831000     -2.005405000
H        4.269598000      0.862754000     -1.968041000
C        3.244462000     -0.734685000     -2.934781000
H        4.099712000     -0.948956000     -3.563355000
C        2.061291000     -1.453428000     -3.105170000
C        1.018067000     -1.150515000     -2.238357000
H        0.092134000     -1.700308000     -2.323416000
C        1.955584000     -2.537468000     -4.178485000
C        2.837970000     -3.725061000     -3.766001000
H        3.882961000     -3.426915000     -3.664994000
H        2.783638000     -4.516671000     -4.516529000
H        2.511392000     -4.139299000     -2.809930000
C        2.436272000     -1.992333000     -5.530861000
H        1.843527000     -1.127691000     -5.835586000
H        2.332642000     -2.761836000     -6.298433000
H        3.484344000     -1.693147000     -5.505542000
C        0.517360000     -3.030596000     -4.351440000
H       -0.153946000     -2.219844000     -4.641414000
H        0.127088000     -3.481980000     -3.439591000
H        0.484430000     -3.790193000     -5.134159000
C       -1.904338000      1.437639000     -1.730454000
H       -2.388740000      0.493778000     -1.995813000
H       -1.600541000      1.926565000     -2.660177000
H       -2.659846000      2.069781000     -1.254838000
98
TS
C       -3.859762000      1.974649000     -1.169565000
C       -3.908675000      0.698060000     -1.733741000
C       -2.717370000     -0.025312000     -1.769234000
C       -1.511529000      0.492512000     -1.303418000
C       -1.494247000      1.787877000     -0.759577000
C       -2.681159000      2.512485000     -0.682497000
C       -0.168981000      2.336100000     -0.349049000
C        0.940233000      1.448529000     -0.364217000
C        2.222351000      1.973296000     -0.181847000
C        2.465912000      3.325686000      0.066772000
C        1.349338000      4.148418000      0.151559000
C        0.058624000      3.672717000     -0.059990000
C       -5.217858000      0.174801000     -2.331455000
C        3.900914000      3.832133000      0.212712000
C       -5.110213000     -1.286376000     -2.773156000
C       -6.360833000      0.276430000     -1.312043000
C       -5.565948000      1.031011000     -3.559409000
C        4.670363000      3.528535000     -1.082206000
C        3.957427000      5.339023000      0.466945000
C        4.586361000      3.118077000      1.386282000
Al       0.314188000     -0.209000000     -1.285740000
Al       1.139689000      0.258971000      1.593736000
C        3.343901000     -1.558314000      0.357845000
C        3.728123000     -2.735739000     -0.273736000
C        2.732240000     -3.693116000     -0.497905000
C        1.421504000     -3.480558000     -0.121981000
C        1.051607000     -2.287948000      0.504765000
C        2.029908000     -1.306743000      0.760119000
C       -0.352471000     -1.980655000      0.937265000
C       -1.431490000     -2.835430000      0.731987000
C       -2.688842000     -2.506834000      1.218142000
C       -2.912883000     -1.326292000      1.924502000
C       -1.828134000     -0.460370000      2.075010000
C       -0.558596000     -0.748902000      1.593392000
C        5.159655000     -3.008664000     -0.737353000
C       -4.263201000     -0.981789000      2.555191000
C        6.108881000     -1.855569000     -0.405678000
C        5.686575000     -4.278955000     -0.053600000
C        5.163511000     -3.211159000     -2.260260000
C       -4.122147000     -1.065938000      4.083215000
C       -4.680937000      0.443792000      2.169237000
C       -5.368966000     -1.944159000      2.116930000
C        1.712740000      1.430233000      3.049979000
C        1.175173000     -1.216544000     -2.703236000
H       -4.760290000      2.572919000     -1.111503000
H       -2.717785000     -1.023006000     -2.188288000
H       -2.702403000      3.506195000     -0.252637000
H        3.065563000      1.291409000     -0.234996000
H        1.468034000      5.202251000      0.362043000
H       -0.759988000      4.380091000     -0.031097000
H       -4.837531000     -1.938928000     -1.941292000
H       -4.375593000     -1.420578000     -3.568615000
H       -6.075519000     -1.620792000     -3.157411000
H       -6.164675000     -0.349187000     -0.440659000
H       -7.293537000     -0.063346000     -1.767386000
H       -6.515930000      1.298617000     -0.966202000
H       -4.771611000      0.981224000     -4.306803000
H       -5.707697000      2.077973000     -3.286604000
H       -6.490078000      0.674255000     -4.019976000
H        4.200383000      4.015381000     -1.938872000
H        4.714856000      2.457389000     -1.283996000
H        5.695682000      3.895446000     -1.002376000
H        3.513226000      5.905928000     -0.353196000
H        4.998729000      5.651521000      0.559516000
H        3.446153000      5.613255000      1.391484000
H        4.599530000      2.035630000      1.251503000
H        4.077274000      3.336588000      2.326020000
H        5.621186000      3.455649000      1.473076000
H        4.090349000     -0.797974000      0.549767000
H        2.984018000     -4.626015000     -0.986790000
H        0.689723000     -4.251809000     -0.325967000
H       -1.309555000     -3.773292000      0.204647000
H       -3.498576000     -3.202073000      1.046287000
H       -1.981449000      0.479635000      2.593253000
H        6.168628000     -1.674637000      0.668985000
H        5.806077000     -0.927108000     -0.893530000
H        7.112676000     -2.100900000     -0.756871000
H        5.691468000     -4.162483000      1.031944000
H        6.709151000     -4.483901000     -0.377889000
H        5.078980000     -5.151377000     -0.296722000
H        4.798945000     -2.318231000     -2.772155000
H        4.534270000     -4.050871000     -2.557547000
H        6.178264000     -3.412396000     -2.610568000
H       -3.368017000     -0.367732000      4.449773000
H       -3.831628000     -2.071444000      4.394414000
H       -5.071953000     -0.821522000      4.564719000
H       -3.988897000      1.191327000      2.557268000
H       -5.669822000      0.666056000      2.576150000
H       -4.721294000      0.558420000      1.086807000
H       -5.175209000     -2.965526000      2.448906000
H       -5.487551000     -1.955054000      1.032061000
H       -6.319014000     -1.631666000      2.553768000
H        2.799481000      1.485066000      3.141892000
H        1.320583000      1.065642000      4.004351000
H        1.344515000      2.451557000      2.915690000
H        2.189359000     -1.531294000     -2.452203000
H        1.229240000     -0.590659000     -3.600271000
H        0.602267000     -2.109241000     -2.966027000
98
cis-(2)2
C       -3.292073000      1.354126000     -1.884677000
C       -3.132989000     -0.007599000     -2.155625000
C       -1.851714000     -0.538678000     -2.033204000
C       -0.755659000      0.228335000     -1.639763000
C       -0.960773000      1.584151000     -1.349845000
C       -2.229776000      2.142148000     -1.485878000
C        0.219210000      2.360151000     -0.896917000
C        1.306690000      1.661524000     -0.310146000
C        2.483364000      2.381341000     -0.058435000
C        2.616684000      3.747338000     -0.286649000
C        1.506951000      4.403940000     -0.811773000
C        0.339210000      3.725386000     -1.125210000
C       -4.351405000     -0.844086000     -2.551781000
C        3.934818000      4.450818000      0.039810000
C       -4.002868000     -2.319294000     -2.757213000
C       -5.408293000     -0.753900000     -1.440322000
C       -4.942259000     -0.298996000     -3.860282000
C        5.062198000      3.821499000     -0.792021000
C        3.883195000      5.947656000     -0.269747000
C        4.247475000      4.275137000      1.533617000
Al       1.123012000     -0.231502000     -1.289112000
Al       1.100008000      0.264657000      1.266002000
C        2.528848000     -2.322242000      0.049648000
C        2.674515000     -3.683184000      0.266928000
C        1.558532000     -4.361288000      0.766217000
C        0.378319000     -3.708811000      1.061986000
C        0.244137000     -2.338610000      0.843145000
C        1.330409000     -1.621889000      0.288133000
C       -0.956206000     -1.587804000      1.284429000
C       -2.213532000     -2.166103000      1.397265000
C       -3.296435000     -1.407416000      1.817264000
C       -3.157381000     -0.058145000      2.132071000
C       -1.882029000      0.501543000      2.010374000
C       -0.775058000     -0.228902000      1.598414000
C        3.970334000     -4.443334000     -0.016626000
C       -4.331489000      0.807391000      2.596131000
C        5.072465000     -3.526957000     -0.550898000
C        4.470153000     -5.097499000      1.279921000
C        3.698212000     -5.533131000     -1.064321000
C       -4.030719000      1.362313000      3.996521000
C       -4.523199000      1.975719000      1.618574000
C       -5.643817000      0.023637000      2.661339000
C        2.456286000      0.514967000      2.651920000
C        2.508611000     -0.455689000     -2.650317000
H       -4.271779000      1.807978000     -1.964347000
H       -1.696743000     -1.590734000     -2.235357000
H       -2.404892000      3.185336000     -1.252140000
H        3.330722000      1.849305000      0.358050000
H        1.546342000      5.465935000     -1.010844000
H       -0.473909000      4.271885000     -1.585711000
H       -3.598913000     -2.768698000     -1.848227000
H       -3.276811000     -2.458232000     -3.560139000
H       -4.905042000     -2.870693000     -3.028374000
H       -5.002637000     -1.115638000     -0.493894000
H       -6.277661000     -1.363658000     -1.696727000
H       -5.752779000      0.269877000     -1.289910000
H       -4.212453000     -0.356857000     -4.670417000
H       -5.251818000      0.742087000     -3.758937000
H       -5.819180000     -0.882176000     -4.150646000
H        4.866463000      3.932406000     -1.860325000
H        5.175424000      2.757846000     -0.578035000
H        6.012559000      4.310404000     -0.567560000
H        3.691329000      6.137027000     -1.327462000
H        4.843515000      6.402385000     -0.021351000
H        3.114815000      6.456427000      0.315299000
H        4.355133000      3.223739000      1.803532000
H        3.454793000      4.702750000      2.150711000
H        5.182574000      4.781105000      1.782885000
H        3.369459000     -1.767195000     -0.344286000
H        1.617349000     -5.426205000      0.954428000
H       -0.436701000     -4.270751000      1.499769000
H       -2.370637000     -3.206332000      1.138575000
H       -4.262392000     -1.887649000      1.883535000
H       -1.754067000      1.553265000      2.242984000
H        5.330343000     -2.742809000      0.163460000
H        4.786429000     -3.053956000     -1.492303000
H        5.973063000     -4.114538000     -0.736143000
H        4.667737000     -4.344096000      2.044964000
H        5.397525000     -5.642499000      1.091627000
H        3.743994000     -5.805195000      1.681873000
H        3.338214000     -5.094706000     -1.997184000
H        2.953167000     -6.250409000     -0.717598000
H        4.616183000     -6.083998000     -1.279726000
H       -3.132744000      1.981281000      3.999928000
H       -3.885036000      0.551975000      4.713774000
H       -4.863182000      1.978305000      4.344162000
H       -3.631033000      2.599251000      1.552608000
H       -5.351585000      2.607609000      1.947259000
H       -4.749677000      1.607463000      0.617057000
H       -5.586465000     -0.808627000      3.365241000
H       -5.927692000     -0.371260000      1.684000000
H       -6.444939000      0.685160000      2.996013000
H        3.471664000      0.398504000      2.263443000
H        2.325043000     -0.226346000      3.445809000
H        2.392200000      1.504858000      3.112820000
H        3.511524000     -0.295427000     -2.245130000
H        2.365854000      0.266011000     -3.460002000
H        2.490430000     -1.455870000     -3.092944000
49
2
Al      -0.000452000      2.076249000     -0.007563000
C        5.669478000      1.053288000     -0.018838000
C        5.626597000     -1.105266000     -1.246769000
C        5.630746000     -1.076886000      1.257842000
C        5.107970000     -0.369806000     -0.001746000
C        2.795528000      0.762680000     -0.008550000
C        3.577422000     -0.391850000      0.000891000
C        2.900662000     -1.612340000      0.014337000
C        1.517198000     -1.684656000      0.015441000
C        0.749970000     -0.523259000      0.002017000
C        1.402634000      0.723986000     -0.007819000
C       -5.628111000     -1.093885000      1.250711000
C       -5.670099000      1.055070000      0.006040000
C       -5.631749000     -1.084977000     -1.254042000
C       -5.109022000     -0.368284000      0.000119000
C       -2.796238000      0.763537000      0.000071000
C       -3.578487000     -0.390784000     -0.001821000
C       -2.902050000     -1.611523000     -0.006517000
C       -1.518595000     -1.684323000     -0.006539000
C       -0.750985000     -0.523126000     -0.000738000
C       -1.403386000      0.724279000      0.000462000
C        0.006944000      4.015741000      0.009843000
H        5.361882000      1.622175000      0.860404000
H        6.760123000      1.011830000     -0.020895000
H        5.357671000      1.602558000     -0.909015000
H        5.269396000     -0.624475000     -2.159667000
H        6.718716000     -1.094651000     -1.262326000
H        5.303273000     -2.146722000     -1.265273000
H        5.306654000     -2.117391000      1.301329000
H        6.722927000     -1.066811000      1.269097000
H        5.277282000     -0.575014000      2.160792000
H        3.281873000      1.729639000     -0.016774000
H        3.462393000     -2.538393000      0.024539000
H        1.051137000     -2.661804000      0.028737000
H       -5.271255000     -0.605883000      2.159910000
H       -6.720236000     -1.083193000      1.265783000
H       -5.304707000     -2.135147000      1.277539000
H       -5.361957000      1.617094000     -0.877419000
H       -6.760757000      1.013958000      0.007978000
H       -5.358500000      1.611048000      0.892113000
H       -5.308297000     -2.125982000     -1.289282000
H       -6.723917000     -1.074360000     -1.265735000
H       -5.277707000     -0.590422000     -2.160794000
H       -3.282202000      1.730736000      0.001245000
H       -3.464067000     -2.537451000     -0.010623000
H       -1.052872000     -2.661698000     -0.012991000
H       -0.938982000      4.435142000     -0.340550000
H        0.171361000      4.386137000      1.026692000
H        0.808065000      4.422150000     -0.612856000
