6
Ethylene
C       0.000000    0.665100    0.000000
H       0.923600    1.237800    0.000000
H      -0.923600    1.237800    0.000000
C      -0.000000   -0.665100    0.000000
H      -0.923600   -1.237800    0.000000
H       0.923600   -1.237800    0.000000
41
(HN4)Cu(ethylene)+
Cu      1.512200   -0.000000   -0.000000
C       3.406200   -0.000100   -0.692600
H       3.552100   -0.920600   -1.254300
H       3.552100    0.920100   -1.254600
C       3.406300    0.000100    0.692500
H       3.552100    0.920600    1.254200
H       3.552100   -0.920100    1.254500
N      -0.070700   -0.000200   -1.367500
N       0.788500    2.300000   -0.000400
H       1.537400    2.981400   -0.000600
N       0.788500   -2.300000    0.000400
H       1.537300   -2.981400    0.000500
N      -0.070700    0.000200    1.367600
C      -0.704700   -1.162100   -1.610100
C      -0.704600    1.162100    1.610100
C      -0.704600    1.161500   -1.610500
C       0.023100    2.430700   -1.240400
H       0.738400    2.669300   -2.037400
H      -0.700800    3.260500   -1.208600
C      -1.976100   -1.197700   -2.177200
H      -2.459100   -2.153300   -2.359000
C      -1.976000    1.197000   -2.177600
H      -2.459100    2.152500   -2.359700
C      -1.976000    1.197700    2.177200
H      -2.459100    2.153300    2.359000
C      -2.614700    0.000500    2.480700
H      -3.608500    0.000600    2.917500
C      -0.704600   -1.161500    1.610500
C      -1.976000   -1.196900    2.177600
H      -2.459100   -2.152400    2.359700
C       0.023200    2.431100    1.239600
H      -0.700700    3.260900    1.207500
H       0.738500    2.669900    2.036400
C       0.023100   -2.431100   -1.239500
H      -0.700900   -3.260900   -1.207500
H       0.738300   -2.670000   -2.036400
C       0.023100   -2.430700    1.240400
H       0.738400   -2.669200    2.037400
H      -0.700800   -3.260500    1.208700
C      -2.614700   -0.000400   -2.480700
H      -3.608500   -0.000500   -2.917500
47
(MeN4)Cu(ethylene)+
Cu      0.042100    1.357800    0.000000
H      -0.812600    3.423600    1.254500
C       0.102700    3.248800    0.692600
H       1.027300    3.364500   -1.254600
C       0.102800    3.248800   -0.692600
H       1.027200    3.364500    1.254700
H      -0.812500    3.423600   -1.254600
N      -0.007800   -0.238700    1.348700
N      -2.311200    0.738800    0.000000
C      -2.426800   -0.055800    1.228700
H      -3.302900   -0.726700    1.206300
H      -2.601400    0.654200    2.047600
C      -1.189300   -0.850900    1.551100
C      -1.265600   -2.150400    2.045300
H      -2.236100   -2.612900    2.199000
C      -0.088800   -2.841800    2.312300
H      -0.120400   -3.858100    2.692900
C      -3.297100    1.819300    0.000000
H      -4.335700    1.452800    0.000000
H      -3.157100    2.443100    0.886700
N       2.352800    0.593300   -0.000000
C       2.418100   -0.206400    1.229200
H       3.250500   -0.930800    1.207800
H       2.636500    0.491900    2.047600
C       1.133400   -0.922700    1.552000
C       1.128700   -2.224500    2.046200
H       2.068600   -2.746300    2.200700
C       3.405400    1.609000   -0.000000
H       4.418500    1.177000   -0.000000
H       3.305400    2.240300    0.886600
N      -0.007800   -0.238600   -1.348700
C      -2.426800   -0.055700   -1.228700
H      -3.302900   -0.726600   -1.206400
H      -2.601400    0.654200   -2.047600
C      -1.189300   -0.850800   -1.551100
C      -1.265600   -2.150400   -2.045300
H      -2.236100   -2.612900   -2.199000
C      -0.088800   -2.841800   -2.312400
H      -0.120500   -3.858100   -2.692900
H      -3.157100    2.443100   -0.886600
C       2.418100   -0.206400   -1.229200
H       3.250500   -0.930800   -1.207800
H       2.636500    0.491800   -2.047600
C       1.133400   -0.922700   -1.552000
C       1.128700   -2.224500   -2.046300
H       2.068500   -2.746300   -2.200700
H       3.305400    2.240300   -0.886700
65
(tBuN4)Cu(ethylene)+
Cu     -0.000000   -0.000000    0.935600
C      -0.103900    0.687600    2.810600
H      -1.096000    1.105000    2.971100
H       0.718800    1.382200    2.971700
C       0.103900   -0.687700    2.810600
H       1.096000   -1.105100    2.971100
H      -0.718800   -1.382200    2.971700
N      -0.142700    1.394800   -0.553300
N       2.350600    0.350800    0.042900
C       2.211100    1.805600   -0.123600
H       3.044600    2.262800   -0.684300
H       2.224100    2.258200    0.874800
C       0.922800    2.174300   -0.816800
C       0.844300    3.213500   -1.739100
H       1.715700    3.829900   -1.938700
C      -0.359900    3.430200   -2.404100
H      -0.457300    4.250100   -3.109300
C      -1.415700    2.548500   -2.200700
H      -2.341500    2.644900   -2.761000
C      -1.263500    1.508900   -1.284200
C      -2.268600    0.377800   -1.227600
H      -3.245600    0.755500   -1.555100
H      -1.963900   -0.318500   -2.021100
C       3.548900   -0.064400    0.860600
C       4.871700    0.319200    0.190100
H       4.993100   -0.131900   -0.799300
H       5.711400   -0.024900    0.800300
H       4.974500    1.403700    0.085200
C       3.470200   -1.579800    1.043800
H       2.488300   -1.874800    1.430200
H       4.232000   -1.911600    1.753700
H       3.644700   -2.127400    0.112700
C       3.494300    0.594000    2.236500
H       3.658500    1.674400    2.199700
H       4.287300    0.180300    2.864600
H       2.543600    0.401500    2.737900
N       0.142700   -1.394800   -0.553300
N      -2.350600   -0.350800    0.042900
C      -2.211100   -1.805600   -0.123600
H      -3.044600   -2.262800   -0.684400
H      -2.224200   -2.258200    0.874800
C      -0.922800   -2.174300   -0.816800
C      -0.844300   -3.213500   -1.739100
H      -1.715700   -3.829900   -1.938700
C       0.359900   -3.430200   -2.404100
H       0.457300   -4.250100   -3.109300
C       1.415700   -2.548500   -2.200700
H       2.341500   -2.644900   -2.761000
C       1.263500   -1.508900   -1.284200
C       2.268600   -0.377800   -1.227600
H       3.245600   -0.755500   -1.555100
H       1.963900    0.318500   -2.021100
C      -3.548900    0.064400    0.860600
C      -4.871700   -0.319200    0.190100
H      -4.993100    0.131900   -0.799300
H      -5.711400    0.024900    0.800300
H      -4.974500   -1.403700    0.085200
C      -3.470200    1.579800    1.043800
H      -2.488300    1.874800    1.430200
H      -4.232000    1.911600    1.753700
H      -3.644700    2.127400    0.112700
C      -3.494300   -0.594000    2.236500
H      -3.658500   -1.674400    2.199700
H      -4.287300   -0.180200    2.864600
H      -2.543600   -0.401500    2.737900
76
(HN4)2Cu2(ethylene) 2+
Cu     -1.942300    0.000000   -0.000000
C      -0.000000    0.000000   -0.718500
H      -0.000000   -0.924900   -1.292000
H       0.000000    0.924900   -1.292000
C      -0.000000    0.000000    0.718500
H      -0.000000   -0.924900    1.292000
H       0.000000    0.924900    1.292000
Cu      1.942300   -0.000100   -0.000000
N      -3.520300    0.000000    1.374200
N      -2.654400    2.300000   -0.000000
H      -1.940100    3.018600   -0.000000
N      -2.654300   -2.300000   -0.000000
H      -1.940000   -3.018500   -0.000000
C      -3.429700    2.429600    1.240300
H      -4.152200    3.258900    1.199800
H      -2.719300    2.672500    2.040700
C      -4.158800    1.161400    1.607400
C      -5.435400    1.197500    2.162000
H      -5.921600    2.152300    2.338600
C      -6.076100   -0.000000    2.461300
H      -7.073200   -0.000100    2.890400
C      -5.435300   -1.197500    2.162000
H      -5.921500   -2.152400    2.338600
C      -4.158700   -1.161400    1.607400
C      -3.429600   -2.429600    1.240300
H      -2.719200   -2.672500    2.040700
H      -4.152100   -3.258900    1.199800
N      -3.520300    0.000000   -1.374200
C      -3.429700    2.429600   -1.240300
H      -4.152200    3.258900   -1.199800
H      -2.719300    2.672500   -2.040700
C      -4.158800    1.161400   -1.607400
C      -5.435400    1.197500   -2.162000
H      -5.921600    2.152300   -2.338600
C      -6.076100   -0.000000   -2.461300
H      -7.073200   -0.000100   -2.890400
C      -5.435300   -1.197500   -2.162000
H      -5.921500   -2.152400   -2.338600
C      -4.158700   -1.161400   -1.607400
C      -3.429600   -2.429600   -1.240300
H      -2.719200   -2.672500   -2.040700
H      -4.152100   -3.258900   -1.199800
N       3.520300   -0.000000    1.374200
N       2.654400   -2.300000   -0.000000
H       1.940100   -3.018600   -0.000000
N       2.654300    2.300000   -0.000000
H       1.939900    3.018500   -0.000000
C       3.429700   -2.429600    1.240300
H       4.152200   -3.258900    1.199800
H       2.719300   -2.672500    2.040700
C       4.158800   -1.161400    1.607400
C       5.435400   -1.197500    2.162000
H       5.921600   -2.152300    2.338600
C       6.076100    0.000000    2.461300
H       7.073200    0.000100    2.890400
C       5.435300    1.197500    2.162000
H       5.921500    2.152400    2.338600
C       4.158700    1.161400    1.607400
C       3.429600    2.429600    1.240300
H       2.719200    2.672500    2.040700
H       4.152100    3.258900    1.199800
N       3.520300   -0.000000   -1.374200
C       3.429700   -2.429600   -1.240300
H       4.152200   -3.258900   -1.199800
H       2.719300   -2.672500   -2.040700
C       4.158800   -1.161400   -1.607300
C       5.435400   -1.197500   -2.162000
H       5.921600   -2.152300   -2.338600
C       6.076100    0.000100   -2.461300
H       7.073200    0.000100   -2.890400
C       5.435300    1.197500   -2.162000
H       5.921500    2.152400   -2.338600
C       4.158700    1.161400   -1.607400
C       3.429600    2.429600   -1.240300
H       2.719200    2.672500   -2.040700
H       4.152100    3.258900   -1.199800
27
[bpyCu(ethylene)]+ (complex E, Chart S1)
Cu     -0.000100   -1.488600   -0.000000
C       0.694900   -3.349100   -0.000100
C      -0.695100   -3.349000    0.000100
H       1.252600   -3.498900    0.922800
H       1.252400   -3.498900   -0.923000
H      -1.252800   -3.498800   -0.922800
H      -1.252600   -3.498800    0.923100
C       0.738300    1.255800    0.000000
C       1.508400    2.418300    0.000100
C       2.895300    2.318500    0.000100
C       3.485400    1.058900    0.000000
C       2.658800   -0.057600   -0.000000
C      -0.738300    1.255900   -0.000000
C      -1.508300    2.418400   -0.000100
C      -2.895200    2.318600   -0.000100
C      -3.485300    1.059100    0.000000
C      -2.658800   -0.057500    0.000000
N       1.321700    0.032500   -0.000000
N      -1.321700    0.032600    0.000000
H       3.069500   -1.063300   -0.000100
H       4.562500    0.936800   -0.000000
H       3.506000    3.215600    0.000100
H      -3.505800    3.215800   -0.000100
H      -4.562400    0.937000    0.000000
H      -3.069600   -1.063100    0.000100
H       1.035200    3.393800    0.000100
H      -1.035000    3.393800   -0.000100
29
[(phen)Cu(ethylene)]+ (complex F, Chart S1)
Cu      1.851900   -0.000000   -0.000000
C       3.714900    0.694700   -0.000100
C       3.714900   -0.694700    0.000100
H       3.863000    1.252700    0.922800
H       3.863000    1.252500   -0.923000
H       3.863000   -1.252700   -0.922700
H       3.862900   -1.252500    0.923100
C      -0.872500    0.716500   -0.000000
C      -2.098800    1.419500    0.000000
C      -2.033300    2.828200    0.000000
C      -0.803500    3.453700    0.000000
C       0.361600    2.673500   -0.000000
C      -0.872500   -0.716500   -0.000000
C      -2.098800   -1.419500   -0.000000
C      -2.033300   -2.828200    0.000000
C      -0.803500   -3.453700   -0.000000
C       0.361600   -2.673500   -0.000000
C      -3.323800    0.682000    0.000000
C      -3.323800   -0.682000    0.000000
N       0.334800    1.342700   -0.000000
N       0.334800   -1.342700   -0.000000
H       1.344500    3.136900   -0.000000
H      -0.721900    4.534700    0.000000
H      -2.952200    3.408200    0.000000
H      -4.260100    1.232300    0.000000
H      -4.260100   -1.232300    0.000000
H      -2.952200   -3.408200    0.000000
H      -0.721900   -4.534700    0.000000
H       1.344500   -3.136900   -0.000000
31
[(tmen)Cu(ethylene)]+ (complex P, Chart S1)
Cu      0.000000    0.786800    0.000000
C       0.695700    2.645700    0.023500
C      -0.695500    2.645800   -0.023500
H       1.222800    2.799600    0.963700
H       1.284600    2.801300   -0.879200
H      -1.222500    2.799800   -0.963800
H      -1.284300    2.801500    0.879200
N      -1.431300   -0.703800   -0.004300
N       1.431300   -0.703900    0.004300
C      -0.676500   -1.939000   -0.339700
C       0.676300   -1.939000    0.339800
C      -2.520200   -0.495600   -0.977600
C       2.008500   -0.798000   -1.352600
C       2.520200   -0.495800    0.977500
C      -2.008600   -0.797800    1.352600
H      -1.250500   -2.832800   -0.057900
H      -0.560900   -1.966600   -1.428300
H       1.250200   -2.832900    0.058000
H       0.560700   -1.966600    1.428300
H      -2.103100   -0.383100   -1.981000
H      -3.220200   -1.341700   -0.976600
H      -3.069500    0.412000   -0.719900
H       2.710300   -1.639900   -1.423300
H       1.220600   -0.934600   -2.096900
H       2.543600    0.125300   -1.583200
H       3.069500    0.411700    0.719900
H       2.103100   -0.383200    1.981000
H       3.220100   -1.341900    0.976600
H      -2.543600    0.125600    1.583100
H      -2.710500   -1.639600    1.423300
H      -1.220700   -0.934500    2.096900
55
(nacnac)Cu(ethylene) (complex B, Chart S1)
Cu      0.000000   -0.673300    0.039700
C       0.698200   -2.525800    0.153100
C      -0.698300   -2.525800    0.153100
H       1.263100   -2.622500    1.079300
H      -1.263200   -2.622400    1.079300
H      -1.263400   -2.732900   -0.754800
H       1.263400   -2.733000   -0.754800
N      -1.455700    0.605900   -0.040000
C       0.000000    2.528200   -0.173300
H       0.000000    3.610100   -0.250900
C       2.770900    0.075600   -0.001500
N       1.455700    0.605900   -0.040000
C      -3.398800   -0.127000    1.240700
C       4.663600   -0.719600    1.263300
H       5.155100   -0.876600    2.221600
C      -2.770900    0.075600   -0.001500
C       1.267600    1.921600   -0.132100
C       3.398800   -0.127000    1.240700
C       2.695400    0.268800    2.501600
H       3.282500    0.007000    3.385300
H       1.715800   -0.221600    2.578100
H       2.487400    1.344700    2.539500
C       2.470600    2.823400   -0.201500
H       3.108400    2.699900    0.680800
H       2.179600    3.872100   -0.275200
H       3.098900    2.574500   -1.064000
C      -1.267600    1.921600   -0.132100
C       4.650200   -0.921900   -1.136500
H       5.131200   -1.237200   -2.060600
C      -2.470600    2.823400   -0.201400
H      -3.098900    2.574500   -1.064000
H      -2.179600    3.872100   -0.275200
H      -3.108400    2.699900    0.680800
C       5.292300   -1.111800    0.084400
H       6.276000   -1.571600    0.117700
C      -3.385300   -0.332300   -1.199100
C      -2.667400   -0.151200   -2.500200
H      -3.248200   -0.549100   -3.336000
H      -1.691100   -0.654600   -2.486000
H      -2.449500    0.903000   -2.708900
C       3.385300   -0.332400   -1.199100
C      -4.663600   -0.719600    1.263300
H      -5.155000   -0.876700    2.221600
C       2.667300   -0.151200   -2.500200
H       1.691100   -0.654700   -2.485900
H       3.248200   -0.549300   -3.336000
H       2.449500    0.902900   -2.709000
C      -4.650300   -0.921800   -1.136500
H      -5.131300   -1.237100   -2.060600
C      -5.292300   -1.111800    0.084400
H      -6.276000   -1.571600    0.117700
C      -2.695300    0.268700    2.501600
H      -3.282400    0.006900    3.385400
H      -2.487400    1.344700    2.539600
H      -1.715700   -0.221700    2.578100
62
(NPN)Cu(ethylene) (complex C, Chart S1)
Cu     -0.000000    1.772200   -0.000000
C       0.694700    3.617000    0.075300
H       1.147500    3.773000    1.052500
H       1.350900    3.784900   -0.777300
C      -0.694700    3.617000   -0.075300
H      -1.147500    3.773000   -1.052500
H      -1.350900    3.784900    0.777300
P       0.000000   -0.808700   -0.000000
Si     -2.975000    0.371100   -0.019900
N      -1.266100    0.192900   -0.048400
C      -0.068800   -1.866700    1.552600
C      -1.469400   -2.437800    1.777100
H      -1.782600   -3.125400    0.986800
H      -2.217900   -1.644300    1.854400
H      -1.485300   -2.996400    2.721300
C       0.254000   -0.915400    2.711100
H       0.125600   -1.444900    3.662800
H      -0.414000   -0.046200    2.714200
H       1.282800   -0.547600    2.657700
C       0.949400   -3.005800    1.541900
H       1.961000   -2.655100    1.318900
H       0.691100   -3.787600    0.820400
H       0.978100   -3.478500    2.531700
C      -3.461200    1.745700   -1.211000
H      -3.214300    2.736400   -0.817700
H      -4.540000    1.735100   -1.402400
H      -2.952500    1.638400   -2.175300
C      -3.551900    0.887200    1.698100
H      -3.421000    0.098300    2.446600
H      -4.611700    1.166300    1.700700
H      -2.982600    1.756500    2.046900
C      -3.955200   -1.150400   -0.548700
H      -3.785200   -1.395000   -1.603200
H      -5.026200   -0.942900   -0.439600
H      -3.739600   -2.046200    0.041600
Si      2.975000    0.371100    0.019900
N       1.266100    0.192900    0.048400
C       0.068800   -1.866700   -1.552600
C       1.469400   -2.437800   -1.777100
H       1.782600   -3.125400   -0.986800
H       2.217900   -1.644300   -1.854400
H       1.485300   -2.996400   -2.721200
C      -0.254000   -0.915400   -2.711100
H      -0.125600   -1.445000   -3.662800
H       0.414000   -0.046200   -2.714200
H      -1.282800   -0.547600   -2.657700
C      -0.949400   -3.005800   -1.541900
H      -1.961000   -2.655100   -1.318900
H      -0.691100   -3.787600   -0.820400
H      -0.978000   -3.478500   -2.531700
C       3.461100    1.745700    1.211000
H       3.214300    2.736400    0.817700
H       4.539900    1.735100    1.402400
H       2.952500    1.638400    2.175300
C       3.551900    0.887200   -1.698100
H       3.421000    0.098300   -2.446600
H       4.611700    1.166300   -1.700700
H       2.982600    1.756500   -2.046900
C       3.955200   -1.150400    0.548700
H       3.785200   -1.395000    1.603200
H       5.026200   -0.942900    0.439600
H       3.739600   -2.046200   -0.041600
51
(TpMe2)Cu(ethylene) (complex K, Chart S1)
Cu     -1.578800   -0.035300    0.087500
C      -3.391900    0.433500   -0.622000
H      -3.898600    1.098400    0.074000
H      -3.230900    0.834500   -1.621300
C      -3.310800   -0.930400   -0.364300
H      -3.080600   -1.643800   -1.153800
H      -3.754400   -1.350000    0.535800
N      -0.489100    1.614000    0.524800
N       0.868400    1.468500    0.494500
N      -0.359800   -1.245200    1.166600
N       0.978300   -0.986600    1.083700
N      -0.167500   -0.368700   -1.694600
N       1.143300   -0.262500   -1.329700
C      -0.743700    2.889800    0.841500
C       0.462900    3.579800    1.018400
C       1.466500    2.647900    0.788700
C      -2.138700    3.391600    0.954800
C       2.942300    2.815000    0.831500
C      -0.514200   -2.257100    2.029800
C       0.738600   -2.660000    2.511100
C       1.664400   -1.832900    1.888500
C      -1.861900   -2.796400    2.352100
C       3.144500   -1.801700    2.015900
C      -0.175600   -0.723400   -2.983000
C       1.140900   -0.848900   -3.460700
C       1.955400   -0.549700   -2.379800
C      -1.457200   -0.942400   -3.706500
C       3.438800   -0.520800   -2.287300
B       1.507000    0.107300    0.121300
H       2.696400    0.185900    0.231700
H       0.592900    4.620100    1.282800
H      -2.626000    3.454000   -0.024600
H      -2.749500    2.732200    1.579600
H      -2.156900    4.389300    1.398400
H       3.193500    3.839900    1.111500
H       3.409700    2.140700    1.556200
H       3.404700    2.607400   -0.139000
H       0.947800   -3.447300    3.222000
H      -1.809200   -3.495900    3.188900
H      -2.297900   -3.329100    1.499700
H      -2.557200   -1.995800    2.624400
H       3.473500   -2.557100    2.732200
H       3.504300   -0.827100    2.361300
H       3.641800   -2.002600    1.061400
H       1.462400   -1.117100   -4.458200
H      -2.300500   -0.564700   -3.122600
H      -1.464700   -0.434400   -4.675600
H      -1.637900   -2.005700   -3.901000
H       3.814200    0.466800   -1.999600
H       3.817100   -1.231000   -1.544300
H       3.878700   -0.779500   -3.252500


