70
[Ir{k1-C6H5(H)C=NN=C(H)(C6H5)}(n5-C5Me5){P(OMe)3}]2+
Ir      -0.968000000      0.163000000     -0.391000000
C       -1.914000000      1.861000000     -1.629000000
C       -2.771000000      1.631000000     -0.530000000
C       -3.204000000      0.229000000     -0.569000000
C       -2.655000000     -0.372000000     -1.740000000
C       -1.752000000      0.597000000     -2.349000000
C       -1.030000000      0.451000000     -3.639000000
H       -0.097000000      1.015000000     -3.622000000
H       -1.650000000      0.839000000     -4.455000000
H       -0.797000000     -0.591000000     -3.856000000
C       -2.998000000     -1.701000000     -2.312000000
H       -3.763000000     -1.559000000     -3.083000000
H       -3.397000000     -2.383000000     -1.564000000
H       -2.136000000     -2.174000000     -2.782000000
C       -1.264000000      3.136000000     -2.025000000
H       -1.758000000      3.530000000     -2.920000000
H       -0.212000000      2.981000000     -2.276000000
H       -1.337000000      3.896000000     -1.247000000
C       -3.235000000      2.636000000      0.462000000
H       -2.558000000      3.488000000      0.520000000
H       -3.336000000      2.208000000      1.459000000
H       -4.219000000      3.015000000      0.164000000
C       -4.239000000     -0.354000000      0.330000000
H       -5.230000000     -0.001000000      0.025000000
H       -4.092000000     -0.050000000      1.368000000
H       -4.253000000     -1.442000000      0.285000000
P       -0.032000000     -1.931000000     -0.481000000
O        1.067000000     -2.079000000      0.683000000
O       -0.989000000     -3.220000000     -0.326000000
O        0.597000000     -2.208000000     -1.916000000
C        1.861000000     -3.269000000      0.920000000
H        1.366000000     -4.158000000      0.528000000
H        1.977000000     -3.359000000      1.999000000
H        2.837000000     -3.133000000      0.454000000
C       -1.672000000     -3.530000000      0.901000000
H       -2.321000000     -2.704000000      1.204000000
H       -0.959000000     -3.750000000      1.698000000
H       -2.276000000     -4.412000000      0.698000000
C        1.015000000     -3.501000000     -2.432000000
H        1.088000000     -3.378000000     -3.510000000
H        0.277000000     -4.264000000     -2.187000000
H        1.993000000     -3.759000000     -2.026000000
N        1.575000000      1.296000000     -1.486000000
N        0.902000000      1.136000000     -0.298000000
C        2.822000000      1.002000000     -1.638000000
H        3.160000000      1.261000000     -2.641000000
C        1.158000000      1.898000000      0.719000000
H        1.992000000      2.594000000      0.664000000
C        0.306000000      1.844000000      1.885000000
C       -1.513000000      1.772000000      4.011000000
C       -0.552000000      0.736000000      2.063000000
C        0.257000000      2.898000000      2.802000000
C       -0.652000000      2.858000000      3.855000000
C       -1.462000000      0.705000000      3.116000000
H       -0.311000000     -0.231000000      1.575000000
H        0.913000000      3.753000000      2.682000000
H       -0.687000000      3.679000000      4.563000000
H       -2.088000000     -0.166000000      3.270000000
H       -2.205000000      1.746000000      4.845000000
C        3.861000000      0.426000000     -0.797000000
C        6.050000000     -0.588000000      0.624000000
C        5.158000000      0.472000000     -1.338000000
C        3.678000000     -0.158000000      0.470000000
C        4.765000000     -0.660000000      1.166000000
C        6.244000000     -0.024000000     -0.632000000
H        5.312000000      0.908000000     -2.320000000
H        2.690000000     -0.247000000      0.899000000
H        4.619000000     -1.103000000      2.145000000
H        7.238000000      0.027000000     -1.061000000
H        6.895000000     -0.976000000      1.182000000
69
[Ir{k2-C6H4(H)C=NN=C(H)(C6H5)}(n5-C5Me5){P(OMe)3}]+ singlet
Ir      -0.940000000      0.397000000     -0.233000000
C       -1.908000000      1.999000000     -1.550000000
C       -2.846000000      1.616000000     -0.549000000
C       -3.103000000      0.201000000     -0.699000000
C       -2.405000000     -0.239000000     -1.900000000
C       -1.650000000      0.848000000     -2.405000000
C       -0.844000000      0.879000000     -3.659000000
H        0.078000000      1.443000000     -3.517000000
H       -1.413000000      1.354000000     -4.465000000
H       -0.579000000     -0.126000000     -3.989000000
C       -2.538000000     -1.585000000     -2.530000000
H       -3.355000000     -1.570000000     -3.259000000
H       -2.770000000     -2.356000000     -1.794000000
H       -1.627000000     -1.878000000     -3.053000000
C       -1.357000000      3.362000000     -1.792000000
H       -1.873000000      3.832000000     -2.636000000
H       -0.294000000      3.311000000     -2.038000000
H       -1.481000000      4.009000000     -0.924000000
C       -3.501000000      2.507000000      0.450000000
H       -2.919000000      3.409000000      0.640000000
H       -3.649000000      2.002000000      1.406000000
H       -4.485000000      2.815000000      0.081000000
C       -4.183000000     -0.558000000     -0.002000000
H       -5.148000000     -0.393000000     -0.495000000
H       -4.293000000     -0.243000000      1.037000000
H       -3.988000000     -1.630000000     -0.019000000
P       -0.145000000     -1.662000000      0.162000000
O        0.987000000     -1.692000000      1.319000000
O       -1.178000000     -2.843000000      0.596000000
O        0.465000000     -2.341000000     -1.162000000
C        1.701000000     -2.884000000      1.682000000
H        1.050000000     -3.761000000      1.657000000
H        2.064000000     -2.734000000      2.698000000
H        2.548000000     -3.028000000      1.007000000
C       -1.838000000     -2.828000000      1.869000000
H       -2.734000000     -2.208000000      1.825000000
H       -1.178000000     -2.454000000      2.654000000
H       -2.119000000     -3.858000000      2.084000000
C        0.634000000     -3.751000000     -1.403000000
H        0.710000000     -3.866000000     -2.483000000
H       -0.218000000     -4.315000000     -1.025000000
H        1.556000000     -4.107000000     -0.939000000
N        1.577000000      1.641000000     -1.377000000
N        0.960000000      1.306000000     -0.193000000
C        2.809000000      1.365000000     -1.620000000
H        3.119000000      1.759000000     -2.588000000
C        1.311000000      1.853000000      0.932000000
H        2.211000000      2.462000000      0.982000000
C        0.445000000      1.631000000      2.048000000
C       -1.350000000      1.149000000      4.085000000
C       -0.732000000      0.899000000      1.750000000
C        0.715000000      2.112000000      3.336000000
C       -0.188000000      1.870000000      4.358000000
C       -1.614000000      0.667000000      2.802000000
H        1.624000000      2.675000000      3.525000000
H        0.006000000      2.237000000      5.359000000
H       -2.525000000      0.102000000      2.632000000
H       -2.061000000      0.959000000      4.882000000
C        3.880000000      0.670000000     -0.903000000
C        6.100000000     -0.560000000      0.281000000
C        5.169000000      0.844000000     -1.432000000
C        3.718000000     -0.152000000      0.224000000
C        4.823000000     -0.759000000      0.803000000
C        6.271000000      0.242000000     -0.842000000
H        5.302000000      1.464000000     -2.312000000
H        2.736000000     -0.330000000      0.640000000
H        4.690000000     -1.389000000      1.676000000
H        7.259000000      0.396000000     -1.259000000
H        6.957000000     -1.032000000      0.747000000
69
[Ir{k2-C6H4(H)C=NN=C(H)(C6H5)}(n5-C5Me5){P(OMe)3}]+ triplet
Ir      -1.021000000      0.281000000     -0.246000000
C       -1.837000000      1.895000000     -1.668000000
C       -2.778000000      1.697000000     -0.613000000
C       -3.214000000      0.318000000     -0.665000000
C       -2.587000000     -0.289000000     -1.826000000
C       -1.717000000      0.663000000     -2.424000000
C       -0.913000000      0.500000000     -3.671000000
H        0.079000000      0.939000000     -3.556000000
H       -1.409000000      0.988000000     -4.516000000
H       -0.779000000     -0.552000000     -3.925000000
C       -2.878000000     -1.657000000     -2.343000000
H       -3.708000000     -1.613000000     -3.056000000
H       -3.166000000     -2.340000000     -1.543000000
H       -2.016000000     -2.084000000     -2.858000000
C       -1.151000000      3.166000000     -2.034000000
H       -1.603000000      3.582000000     -2.940000000
H       -0.093000000      2.997000000     -2.249000000
H       -1.231000000      3.921000000     -1.251000000
C       -3.283000000      2.733000000      0.332000000
H       -2.575000000      3.554000000      0.442000000
H       -3.464000000      2.319000000      1.325000000
H       -4.227000000      3.149000000     -0.034000000
C       -4.363000000     -0.251000000      0.100000000
H       -5.311000000      0.018000000     -0.380000000
H       -4.400000000      0.131000000      1.121000000
H       -4.321000000     -1.340000000      0.143000000
P       -0.274000000     -1.806000000      0.124000000
O        0.930000000     -1.825000000      1.202000000
O       -1.299000000     -2.961000000      0.631000000
O        0.243000000     -2.503000000     -1.225000000
C        1.642000000     -3.016000000      1.573000000
H        0.975000000     -3.879000000      1.619000000
H        2.067000000     -2.832000000      2.558000000
H        2.447000000     -3.204000000      0.858000000
C       -1.998000000     -2.844000000      1.877000000
H       -2.748000000     -2.053000000      1.825000000
H       -1.308000000     -2.637000000      2.698000000
H       -2.488000000     -3.802000000      2.043000000
C        0.388000000     -3.918000000     -1.453000000
H        0.457000000     -4.043000000     -2.532000000
H       -0.472000000     -4.462000000     -1.065000000
H        1.306000000     -4.286000000     -0.990000000
N        1.616000000      1.064000000     -1.339000000
N        0.942000000      0.999000000     -0.240000000
C        2.900000000      1.584000000     -1.386000000
H        3.022000000      2.356000000     -2.141000000
C        1.394000000      1.461000000      0.958000000
H        2.391000000      1.878000000      1.021000000
C        0.501000000      1.355000000      2.031000000
C       -1.362000000      1.118000000      4.060000000
C       -0.772000000      0.773000000      1.728000000
C        0.819000000      1.804000000      3.334000000
C       -0.113000000      1.687000000      4.341000000
C       -1.680000000      0.668000000      2.778000000
H        1.794000000      2.242000000      3.527000000
H        0.115000000      2.031000000      5.343000000
H       -2.657000000      0.226000000      2.616000000
H       -2.096000000      1.023000000      4.855000000
C        4.053000000      1.001000000     -0.810000000
C        6.407000000     -0.044000000      0.322000000
C        5.319000000      1.579000000     -1.089000000
C        4.009000000     -0.135000000      0.041000000
C        5.173000000     -0.637000000      0.595000000
C        6.470000000      1.067000000     -0.526000000
H        5.370000000      2.440000000     -1.747000000
H        3.060000000     -0.616000000      0.245000000
H        5.128000000     -1.504000000      1.244000000
H        7.426000000      1.527000000     -0.745000000
H        7.313000000     -0.446000000      0.759000000
