34
Benzamide
C      -3.941000   -0.223000    0.171000
C      -3.472000    0.822000   -0.628000
C      -2.132000    1.189000   -0.580000
C      -1.240000    0.489000    0.238000
C      -1.716000   -0.539000    1.054000
C      -3.065000   -0.892000    1.024000
H      -4.990000   -0.504000    0.139000
H      -4.157000    1.356000   -1.281000
H      -1.759000    2.017000   -1.175000
H      -1.032000   -1.043000    1.729000
H      -3.431000   -1.685000    1.669000
C       0.181000    0.959000    0.330000
O       0.394000    2.136000    0.613000
N       1.195000    0.042000    0.170000
C       1.138000   -1.122000   -0.745000
H       2.181000   -1.264000   -1.046000
C       2.543000    0.537000    0.515000
H       2.369000    1.316000    1.261000
C       0.366000   -0.856000   -2.039000
H       0.675000    0.093000   -2.486000
H       0.574000   -1.658000   -2.755000
H      -0.713000   -0.827000   -1.876000
C       0.701000   -2.429000   -0.080000
H       1.202000   -2.564000    0.883000
H      -0.379000   -2.455000    0.080000
H       0.963000   -3.275000   -0.724000
C       3.394000   -0.555000    1.160000
H       4.335000   -0.121000    1.514000
H       2.877000   -0.996000    2.017000
H       3.652000   -1.359000    0.462000
C       3.228000    1.199000   -0.681000
H       3.412000    0.486000   -1.493000
H       2.601000    2.010000   -1.059000
H       4.195000    1.618000   -0.386000
34
I_product
C      -2.757000    2.578000    0.036000
C      -2.734000    1.195000    0.197000
C      -1.576000    0.482000   -0.117000
C      -0.424000    1.140000   -0.564000
C      -0.482000    2.524000   -0.755000
C      -1.634000    3.243000   -0.451000
H      -3.660000    3.129000    0.280000
H      -3.614000    0.671000    0.555000
H       0.391000    3.033000   -1.152000
H      -1.656000    4.319000   -0.600000
C       0.791000    0.373000   -1.018000
O       0.786000   -0.036000   -2.177000
N       1.814000    0.146000   -0.142000
C       1.965000    0.708000    1.216000
H       2.899000    0.263000    1.570000
C       2.902000   -0.726000   -0.625000
H       2.594000   -1.006000   -1.634000
C       0.891000    0.275000    2.212000
H       0.742000   -0.806000    2.179000
H       1.206000    0.551000    3.224000
H      -0.068000    0.760000    2.020000
C       2.186000    2.223000    1.226000
H       2.917000    2.514000    0.467000
H       1.256000    2.766000    1.044000
H       2.564000    2.533000    2.205000
C       4.231000    0.023000   -0.728000
H       4.990000   -0.628000   -1.173000
H       4.125000    0.907000   -1.362000
H       4.607000    0.342000    0.250000
C       2.997000   -1.998000    0.216000
H       3.319000   -1.797000    1.244000
H       2.027000   -2.501000    0.252000
H       3.727000   -2.684000   -0.226000
I      -1.613000   -1.610000    0.079000
8
AcOH
C       0.093000    0.125000    0.000000
O       0.646000    1.200000    0.000000
C      -1.392000   -0.107000    0.000000
H      -1.676000   -0.689000   -0.881000
H      -1.676000   -0.689000    0.881000
H      -1.909000    0.851000    0.000000
O       0.772000   -1.046000   -0.000000
H       1.713000   -0.810000   -0.000000
7
AcO
C       0.219000   -0.002000    0.000000
O       0.809000    1.105000    0.000000
O       0.690000   -1.166000    0.000000
C      -1.350000    0.058000    0.000000
H      -1.742000   -0.469000   -0.880000
H      -1.742000   -0.470000    0.880000
H      -1.727000    1.088000    0.000000
12
NIS
C       2.757000    0.766000   -0.000000
C       2.757000   -0.766000    0.000000
H       3.235000    1.205000   -0.880000
H       3.235000    1.205000    0.880000
H       3.235000   -1.205000   -0.880000
H       3.235000   -1.205000    0.880000
N       0.538000   -0.000000   -0.000000
I      -1.488000   -0.000000    0.000000
C       1.294000    1.180000    0.000000
C       1.294000   -1.180000    0.000000
O       0.845000    2.299000    0.000000
O       0.845000   -2.299000   -0.000000
12
NBS
C       2.364000    0.766000   -0.000000
C       2.364000   -0.766000    0.000000
H       2.844000    1.204000   -0.880000
H       2.844000    1.204000    0.880000
H       2.844000   -1.204000   -0.880000
H       2.844000   -1.204000    0.880000
N       0.155000   -0.000000   -0.000000
C       0.904000    1.186000    0.000000
C       0.904000   -1.186000    0.000000
O       0.450000    2.302000    0.000000
O       0.450000   -2.302000    0.000000
Br     -1.682000   -0.000000   -0.000000
12
NCS
C      -1.879000    0.766000    0.000000
C      -1.879000   -0.766000   -0.000000
H      -2.359000    1.203000    0.880000
H      -2.359000    1.203000   -0.880000
H      -2.359000   -1.203000    0.880000
H      -2.359000   -1.203000   -0.880000
N       0.328000    0.000000    0.000000
C      -0.420000    1.189000    0.000000
C      -0.420000   -1.189000   -0.000000
O       0.039000    2.301000    0.000000
O       0.039000   -2.301000   -0.000000
Cl      2.006000   -0.000000   -0.000000
19
SuccIOAc
I      -0.500000   -0.000000   -0.239000
O      -2.693000   -0.000000   -0.642000
C      -4.984000    0.000000   -0.154000
O      -3.287000    0.000000    1.550000
C      -3.537000    0.000000    0.351000
C       3.979000   -0.761000    0.252000
O       2.105000   -2.294000    0.010000
C       2.503000   -1.145000    0.068000
H       4.338000   -1.208000    1.184000
H       4.558000   -1.209000   -0.562000
H      -5.158000   -0.881000   -0.780000
H      -5.678000   -0.000000    0.690000
H      -5.158000    0.881000   -0.780000
N       1.743000    0.000000   -0.018000
C       2.503000    1.145000    0.068000
C       3.979000    0.761000    0.252000
H       4.558000    1.209000   -0.562000
H       4.338000    1.208000    1.184000
O       2.105000    2.294000    0.010000
19
SuccBrOAc
C      -3.424000   -0.079000    0.244000
O      -2.609000   -0.706000   -0.564000
O      -3.786000   -0.460000    1.352000
C      -3.948000    1.241000   -0.331000
H      -4.708000    1.685000    0.317000
H      -3.104000    1.931000   -0.436000
H      -4.353000    1.077000   -1.334000
C       3.512000    1.154000    0.250000
C       3.787000   -0.345000    0.230000
H       4.000000    1.707000   -0.558000
H       3.788000    1.645000    1.188000
H       4.434000   -0.668000   -0.591000
H       4.226000   -0.729000    1.156000
N       1.460000    0.006000   -0.030000
C       1.993000    1.274000    0.071000
C       2.409000   -0.992000    0.044000
O       1.389000    2.328000    0.028000
O       2.217000   -2.190000   -0.026000
Br     -0.519000   -0.342000   -0.254000
19
SuccClOAc
C      -3.382000   -0.197000    0.171000
O      -2.585000   -0.763000   -0.679000
O      -3.731000   -0.633000    1.269000
C      -3.920000    1.164000   -0.306000
H      -4.681000    1.557000    0.374000
H      -3.082000    1.868000   -0.363000
H      -4.329000    1.073000   -1.318000
C       3.281000    1.122000    0.260000
C       3.578000   -0.374000    0.220000
H       3.783000    1.696000   -0.525000
H       3.526000    1.597000    1.214000
H       4.248000   -0.670000   -0.593000
H       4.005000   -0.766000    1.148000
N       1.262000   -0.049000   -0.085000
C       1.769000    1.232000    0.045000
C       2.220000   -1.044000   -0.006000
O       1.144000    2.270000   -0.000000
O       2.040000   -2.239000   -0.099000
Cl     -0.502000   -0.383000   -0.327000
8
IOAc
C      -1.767000    0.189000   -0.000000
C      -3.098000   -0.525000    0.000000
O      -1.602000    1.382000    0.000000
O      -0.775000   -0.734000   -0.000000
I       1.103000   -0.020000    0.000000
H      -3.895000    0.218000   -0.000000
H      -3.176000   -1.165000   -0.882000
H      -3.176000   -1.165000    0.883000
8
BrOAc
C      -1.386000    0.203000   -0.000000
C      -2.697000   -0.547000    0.000000
O      -1.237000    1.393000   -0.000000
O      -0.380000   -0.721000   -0.000000
H      -3.509000    0.180000   -0.000000
H      -2.763000   -1.187000   -0.883000
H      -2.763000   -1.187000    0.883000
Br      1.328000   -0.032000    0.000000
8
ClOAc
C      -0.844000    0.210000   -0.000000
C      -2.147000   -0.547000    0.000000
O      -0.688000    1.397000    0.000000
O       0.171000   -0.721000   -0.000000
H      -2.963000    0.174000   -0.000000
H      -2.210000   -1.188000   -0.883000
H      -2.210000   -1.188000    0.883000
Cl      1.733000   -0.069000    0.000000
11
Succinimidate
C       0.758000   -1.227000   -0.000000
C      -0.758000   -1.227000    0.000000
H       1.212000   -1.698000   -0.880000
H       1.213000   -1.698000    0.880000
H      -1.213000   -1.698000   -0.880000
H      -1.212000   -1.698000    0.880000
N       0.000000    1.069000   -0.000000
C       1.111000    0.289000    0.000000
C      -1.111000    0.289000    0.000000
O       2.288000    0.661000   -0.000000
O      -2.288000    0.661000    0.000000
12
Succinimide
C       0.766000   -1.255000   -0.000000
C      -0.766000   -1.255000    0.000000
H       1.205000   -1.734000   -0.879000
H       1.205000   -1.734000    0.879000
H      -1.205000   -1.734000   -0.879000
H      -1.205000   -1.734000    0.879000
N       0.000000    0.957000   -0.000000
C       1.173000    0.213000   -0.000000
C      -1.173000    0.213000    0.000000
O       2.291000    0.673000   -0.000000
O      -2.291000    0.673000    0.000000
H       0.000000    1.968000   -0.000000
40
INT1
Ir     -0.059000    0.171000   -0.075000
C       2.510000   -1.283000   -0.004000
C      -1.627000   -0.773000   -1.137000
C      -2.168000    0.340000   -0.362000
C      -1.892000    0.092000    1.019000
C      -1.185000   -1.183000    1.120000
C      -1.062000   -1.721000   -0.210000
C      -1.742000   -0.934000   -2.617000
H      -2.700000   -1.398000   -2.881000
H      -0.938000   -1.562000   -3.007000
H      -1.681000    0.033000   -3.121000
C      -2.856000    1.529000   -0.948000
H      -2.342000    1.867000   -1.851000
H      -2.873000    2.365000   -0.246000
H      -3.890000    1.279000   -1.212000
C      -2.236000    0.967000    2.179000
H      -2.471000    1.983000    1.856000
H      -1.396000    1.027000    2.876000
H      -3.102000    0.565000    2.716000
C      -0.746000   -1.851000    2.379000
H      -1.478000   -2.608000    2.684000
H      -0.647000   -1.126000    3.190000
H       0.229000   -2.317000    2.228000
C      -0.438000   -3.028000   -0.566000
H       0.363000   -3.271000    0.131000
H      -0.010000   -2.997000   -1.570000
H      -1.199000   -3.817000   -0.542000
O       0.628000    2.017000   -0.987000
C       1.250000    2.339000    0.075000
C       2.163000    3.522000    0.112000
H       1.820000    4.289000   -0.584000
H       2.233000    3.919000    1.126000
H       3.159000    3.193000   -0.201000
O       1.094000    1.593000    1.094000
O       1.828000   -0.380000   -0.659000
O       2.113000   -1.946000    0.950000
C       3.923000   -1.430000   -0.539000
H       3.925000   -1.433000   -1.632000
H       4.515000   -0.569000   -0.213000
H       4.378000   -2.342000   -0.151000
67
INT2
Ir     -1.222000   -0.291000    0.035000
C       0.281000   -2.028000   -1.890000
C       0.335000   -3.420000   -2.465000
H      -0.551000   -3.608000   -3.077000
H       0.327000   -4.149000   -1.649000
H       1.237000   -3.545000   -3.063000
O       0.706000   -0.487000    0.724000
C       1.776000    0.079000    0.321000
C      -3.103000   -0.521000    0.958000
C      -3.301000   -0.056000   -0.391000
C      -2.608000    1.207000   -0.502000
C      -2.045000    1.554000    0.799000
C      -2.341000    0.489000    1.697000
C      -3.622000   -1.796000    1.526000
H      -3.734000   -2.558000    0.753000
H      -4.605000   -1.616000    1.976000
H      -2.961000   -2.186000    2.303000
C      -4.058000   -0.761000   -1.466000
H      -5.130000   -0.553000   -1.371000
H      -3.907000   -1.840000   -1.408000
H      -3.733000   -0.436000   -2.455000
C      -2.529000    2.052000   -1.724000
H      -1.627000    2.665000   -1.721000
H      -3.400000    2.719000   -1.758000
H      -2.531000    1.444000   -2.631000
C      -1.309000    2.811000    1.116000
H      -0.742000    3.168000    0.255000
H      -0.605000    2.664000    1.935000
H      -2.021000    3.591000    1.408000
C      -1.958000    0.400000    3.135000
H      -1.739000   -0.630000    3.426000
H      -2.780000    0.761000    3.764000
H      -1.075000    1.005000    3.348000
C       1.528000    4.127000   -1.052000
C       1.077000    3.096000   -1.877000
C       1.156000    1.769000   -1.457000
C       1.715000    1.475000   -0.211000
C       2.172000    2.507000    0.617000
C       2.072000    3.831000    0.199000
H       1.465000    5.158000   -1.386000
H       0.673000    3.324000   -2.859000
H       2.605000    2.270000    1.585000
H       2.423000    4.630000    0.845000
O      -0.843000   -1.796000   -1.234000
O       1.183000   -1.212000   -2.038000
H       0.834000    0.950000   -2.092000
N       2.943000   -0.514000    0.507000
C       3.042000   -1.801000    1.247000
C       4.176000   -0.005000   -0.147000
H       3.881000    0.912000   -0.660000
H       4.110000   -2.033000    1.235000
C       5.249000    0.348000    0.877000
H       5.607000   -0.529000    1.423000
H       6.109000    0.786000    0.364000
H       4.877000    1.078000    1.602000
C       4.642000   -0.995000   -1.213000
H       5.469000   -0.554000   -1.777000
H       5.007000   -1.931000   -0.777000
H       3.824000   -1.220000   -1.902000
C       2.630000   -1.622000    2.706000
H       3.193000   -0.809000    3.173000
H       1.562000   -1.409000    2.791000
H       2.841000   -2.542000    3.258000
C       2.319000   -2.952000    0.550000
H       2.601000   -3.891000    1.035000
H       1.237000   -2.839000    0.616000
H       2.601000   -3.006000   -0.503000
67
INT3
C      -4.352000    0.822000    0.372000
C      -3.434000   -0.225000    0.277000
C      -3.880000   -1.486000   -0.135000
C      -5.199000   -1.675000   -0.518000
C      -6.105000   -0.619000   -0.445000
C      -5.682000    0.621000    0.021000
H      -4.051000    1.783000    0.759000
H      -3.186000   -2.314000   -0.164000
H      -5.526000   -2.651000   -0.859000
H      -7.140000   -0.769000   -0.732000
H      -6.390000    1.436000    0.118000
C      -2.016000   -0.127000    0.731000
N      -1.071000    0.861000    0.187000
C      -1.357000    1.499000   -1.175000
C      -0.692000    1.884000    1.263000
C      -1.861000    2.435000    2.069000
H      -2.583000    2.968000    1.453000
H      -2.375000    1.646000    2.625000
H      -1.473000    3.148000    2.801000
C       0.350000    1.300000    2.208000
H      -0.052000    0.495000    2.821000
H       1.290000    0.952000    1.707000
H       0.742000    2.091000    2.853000
C      -1.753000    0.449000   -2.204000
H      -2.808000    0.181000   -2.149000
H      -1.558000    0.847000   -3.202000
H      -1.157000   -0.458000   -2.088000
C      -2.284000    2.709000   -1.233000
H      -1.999000    3.498000   -0.536000
H      -2.187000    3.131000   -2.237000
H      -3.333000    2.457000   -1.092000
O      -1.606000   -0.895000    1.566000
Ir      1.017000   -0.147000    0.020000
C       2.587000    2.332000   -0.283000
C       1.520000   -1.658000   -1.346000
C       0.699000   -2.279000   -0.313000
C       1.347000   -2.098000    0.936000
C       2.613000   -1.408000    0.689000
C       2.735000   -1.174000   -0.714000
C       1.284000   -1.702000   -2.816000
H       1.884000   -2.507000   -3.253000
H       1.579000   -0.765000   -3.291000
H       0.239000   -1.896000   -3.056000
C      -0.559000   -3.034000   -0.551000
H      -1.153000   -2.591000   -1.352000
H      -1.165000   -3.080000    0.352000
H      -0.309000   -4.057000   -0.851000
C       0.896000   -2.591000    2.265000
H      -0.177000   -2.767000    2.286000
H       1.132000   -1.875000    3.053000
H       1.415000   -3.527000    2.498000
C       3.623000   -1.059000    1.724000
H       4.369000   -1.859000    1.776000
H       3.166000   -0.960000    2.709000
H       4.118000   -0.120000    1.481000
C       3.886000   -0.543000   -1.415000
H       4.437000    0.118000   -0.748000
H       3.550000    0.038000   -2.276000
H       4.562000   -1.324000   -1.776000
O       1.520000    1.704000   -0.731000
O       3.266000    1.936000    0.650000
C       2.895000    3.592000   -1.050000
H       3.354000    3.317000   -2.004000
H       1.983000    4.147000   -1.274000
H       3.593000    4.209000   -0.487000
H      -0.222000    2.685000    0.691000
H      -0.369000    1.871000   -1.445000
67
INT4
Ir     -0.908000   -0.101000   -0.222000
C      -0.164000    1.295000    2.310000
O       0.896000   -1.094000   -0.437000
C       1.925000   -0.324000   -0.432000
C      -2.773000   -0.472000    1.063000
C      -2.425000   -1.696000    0.417000
C      -2.448000   -1.461000   -0.992000
C      -2.836000   -0.066000   -1.208000
C      -2.998000    0.553000    0.073000
C      -2.893000   -0.291000    2.528000
H      -3.829000   -0.751000    2.856000
H      -2.902000    0.761000    2.801000
H      -2.076000   -0.787000    3.052000
C      -2.102000   -2.979000    1.100000
H      -1.551000   -2.800000    2.023000
H      -1.497000   -3.624000    0.465000
H      -3.019000   -3.518000    1.353000
C      -2.233000   -2.486000   -2.049000
H      -1.444000   -3.181000   -1.766000
H      -1.959000   -2.031000   -2.999000
H      -3.153000   -3.058000   -2.197000
C      -3.165000    0.568000   -2.515000
H      -4.249000    0.552000   -2.656000
H      -2.704000    0.042000   -3.349000
H      -2.836000    1.605000   -2.544000
C      -3.519000    1.923000    0.334000
H      -3.455000    2.543000   -0.558000
H      -2.951000    2.403000    1.127000
H      -4.572000    1.865000    0.624000
C       1.677000    1.076000   -0.804000
C       0.323000    1.448000   -0.762000
C       2.623000    1.968000   -1.314000
C      -0.052000    2.731000   -1.124000
C       2.238000    3.242000   -1.694000
H       3.649000    1.660000   -1.443000
C       0.906000    3.632000   -1.571000
H      -1.087000    3.035000   -1.046000
H       2.972000    3.930000   -2.093000
H       0.612000    4.637000   -1.848000
O      -0.035000    0.171000    1.629000
O      -0.885000    2.222000    2.000000
C       0.676000    1.320000    3.565000
H       1.414000    2.118000    3.466000
H       0.037000    1.575000    4.411000
H       1.179000    0.373000    3.748000
H      -0.705000   -0.026000   -1.776000
N       3.104000   -0.875000   -0.151000
C       4.256000   -0.211000    0.531000
H       4.554000   -0.982000    1.247000
C       3.224000   -2.362000   -0.140000
H       4.303000   -2.523000   -0.087000
C       5.447000    0.005000   -0.394000
H       6.326000    0.254000    0.202000
H       5.674000   -0.895000   -0.967000
H       5.287000    0.820000   -1.099000
C       3.899000    0.998000    1.384000
H       4.716000    1.163000    2.089000
H       3.766000    1.916000    0.818000
H       2.989000    0.812000    1.954000
C       2.595000   -2.978000    1.108000
H       2.848000   -4.038000    1.157000
H       2.969000   -2.500000    2.015000
H       1.513000   -2.873000    1.087000
C       2.756000   -3.008000   -1.438000
H       3.177000   -2.490000   -2.301000
H       3.106000   -4.041000   -1.460000
H       1.672000   -3.013000   -1.526000
67
TS1
C       1.860000   -2.001000    1.569000
C       2.593000   -0.791000    1.874000
C       3.282000   -0.389000    0.663000
C       2.075000   -2.341000    0.187000
C       2.971000   -1.336000   -0.371000
O       0.978000    1.670000    0.565000
C       0.262000    2.398000   -0.202000
O      -0.368000    1.953000   -1.200000
C       0.994000   -2.744000    2.529000
H       0.491000   -2.059000    3.215000
H       0.230000   -3.324000    2.009000
H       1.606000   -3.434000    3.119000
C       1.566000   -3.556000   -0.517000
H       2.288000   -4.375000   -0.436000
H       0.619000   -3.892000   -0.089000
H       1.391000   -3.353000   -1.574000
C       2.687000   -0.109000    3.199000
H       1.804000   -0.305000    3.811000
H       3.566000   -0.464000    3.747000
H       2.776000    0.972000    3.074000
C       4.162000    0.810000    0.538000
H       3.701000    1.677000    1.016000
H       5.124000    0.618000    1.024000
H       4.351000    1.060000   -0.507000
C       3.578000   -1.361000   -1.735000
H       3.638000   -0.360000   -2.169000
H       4.595000   -1.762000   -1.671000
H       3.009000   -1.996000   -2.415000
C      -0.322000   -2.054000   -3.445000
C       0.343000   -1.053000   -2.739000
C      -0.113000   -0.637000   -1.478000
C      -1.333000   -1.185000   -1.008000
C      -1.964000   -2.231000   -1.675000
C      -1.446000   -2.672000   -2.893000
H       0.044000   -2.369000   -4.418000
H       1.223000   -0.583000   -3.165000
H      -0.063000    0.648000   -1.287000
H      -2.832000   -2.712000   -1.242000
H      -1.929000   -3.490000   -3.419000
C      -1.758000   -0.621000    0.290000
O      -0.813000   -0.350000    1.106000
N      -3.021000   -0.363000    0.638000
C      -3.227000    0.085000    2.046000
C      -4.564000   -0.390000    2.604000
H      -4.668000   -1.475000    2.520000
H      -4.610000   -0.131000    3.665000
H      -5.425000    0.082000    2.121000
C      -4.112000   -0.014000   -0.326000
H      -4.700000    0.709000    0.247000
C      -5.049000   -1.172000   -0.663000
H      -5.980000   -0.769000   -1.071000
H      -4.625000   -1.831000   -1.423000
H      -5.296000   -1.765000    0.219000
C      -3.624000    0.736000   -1.565000
H      -4.485000    1.221000   -2.034000
H      -2.892000    1.505000   -1.307000
H      -3.178000    0.075000   -2.310000
H      -2.437000   -0.406000    2.618000
C      -3.024000    1.595000    2.164000
H      -2.028000    1.870000    1.810000
H      -3.772000    2.152000    1.589000
H      -3.115000    1.903000    3.209000
Ir      1.168000   -0.403000    0.322000
C       0.162000    3.859000    0.125000
H       0.863000    4.134000    0.913000
H       0.345000    4.448000   -0.776000
H      -0.859000    4.074000    0.453000
67
INT5
Ir      0.156000   -0.471000    0.056000
C       0.031000    2.692000    0.126000
C       0.665000    4.025000    0.339000
H       1.745000    3.920000    0.421000
H       0.263000    4.470000    1.254000
H       0.405000    4.693000   -0.488000
O      -0.392000   -0.057000    2.052000
C      -1.586000    0.367000    2.229000
C       2.228000   -1.032000   -0.608000
C       1.221000   -1.173000   -1.664000
C       0.280000   -2.177000   -1.238000
C       0.603000   -2.529000    0.126000
C       1.855000   -1.850000    0.479000
C       3.383000   -0.091000   -0.689000
H       3.043000    0.913000   -0.956000
H       4.087000   -0.426000   -1.458000
H       3.918000   -0.024000    0.259000
C       1.306000   -0.549000   -3.019000
H       1.930000   -1.157000   -3.685000
H       1.746000    0.449000   -2.963000
H       0.318000   -0.454000   -3.474000
C      -0.786000   -2.817000   -2.061000
H      -1.709000   -2.952000   -1.494000
H      -0.435000   -3.804000   -2.385000
H      -1.013000   -2.236000   -2.956000
C      -0.085000   -3.559000    0.959000
H      -1.138000   -3.647000    0.684000
H      -0.034000   -3.299000    2.019000
H       0.389000   -4.538000    0.825000
C       2.538000   -1.993000    1.799000
H       3.294000   -1.221000    1.950000
H       3.028000   -2.970000    1.868000
H       1.816000   -1.920000    2.616000
C      -4.047000   -0.316000   -1.171000
C      -2.657000   -0.281000   -1.253000
C      -1.857000   -0.147000   -0.106000
C      -2.532000    0.084000    1.127000
C      -3.927000   -0.023000    1.218000
C      -4.682000   -0.236000    0.070000
H      -4.639000   -0.434000   -2.074000
H      -2.180000   -0.380000   -2.223000
H      -4.430000    0.024000    2.178000
H      -5.761000   -0.327000    0.142000
O       0.697000    1.647000    0.125000
O      -1.269000    2.732000   -0.052000
H      -1.610000    1.817000   -0.201000
N      -1.851000    1.068000    3.336000
C      -0.825000    1.164000    4.410000
C      -3.069000    1.896000    3.504000
H      -3.615000    1.826000    2.565000
H      -1.325000    1.717000    5.209000
C      -3.950000    1.366000    4.632000
H      -3.463000    1.464000    5.607000
H      -4.884000    1.932000    4.673000
H      -4.191000    0.309000    4.483000
C      -2.713000    3.374000    3.673000
H      -3.636000    3.959000    3.697000
H      -2.172000    3.580000    4.600000
H      -2.114000    3.724000    2.827000
C      -0.474000   -0.210000    4.979000
H      -1.378000   -0.749000    5.273000
H       0.077000   -0.812000    4.255000
H       0.151000   -0.083000    5.867000
C       0.403000    1.974000    3.988000
H       1.041000    2.140000    4.860000
H       0.979000    1.449000    3.226000
H       0.109000    2.952000    3.597000
59
INT6
Ir      1.039000   -0.056000   -0.048000
C      -1.813000    0.052000   -0.194000
C       2.325000   -1.862000    0.319000
C       2.418000   -0.845000    1.354000
C       2.965000    0.368000    0.778000
C       3.071000    0.139000   -0.628000
C       2.695000   -1.257000   -0.898000
C       1.860000   -3.262000    0.533000
H       2.681000   -3.882000    0.906000
H       1.494000   -3.708000   -0.393000
H       1.052000   -3.303000    1.265000
C       2.135000   -1.055000    2.799000
H       1.331000   -1.776000    2.949000
H       1.861000   -0.120000    3.288000
H       3.034000   -1.445000    3.291000
C       3.404000    1.569000    1.544000
H       2.666000    1.861000    2.293000
H       3.579000    2.421000    0.888000
H       4.345000    1.352000    2.060000
C       3.595000    1.092000   -1.646000
H       4.668000    0.925000   -1.792000
H       3.448000    2.126000   -1.335000
H       3.099000    0.955000   -2.608000
C       2.714000   -1.882000   -2.249000
H       2.342000   -1.192000   -3.008000
H       2.107000   -2.786000   -2.284000
H       3.742000   -2.149000   -2.518000
C      -1.426000    1.486000   -0.170000
C      -0.032000    1.663000    0.021000
C      -2.246000    2.578000   -0.470000
C       0.466000    2.969000    0.035000
C      -1.713000    3.861000   -0.484000
H      -3.287000    2.449000   -0.739000
C      -0.364000    4.060000   -0.201000
H       1.523000    3.137000    0.201000
H      -2.351000    4.704000   -0.724000
H       0.045000    5.066000   -0.199000
N      -3.020000   -0.464000    0.021000
C      -4.111000    0.351000    0.614000
H      -3.656000    1.322000    0.782000
O      -0.848000   -0.764000   -0.462000
C      -3.203000   -1.893000   -0.403000
H      -2.231000   -2.353000   -0.235000
C      -4.222000   -2.694000    0.392000
H      -4.192000   -3.718000    0.014000
H      -3.982000   -2.730000    1.455000
H      -5.246000   -2.338000    0.266000
C      -3.489000   -1.926000   -1.905000
H      -4.462000   -1.491000   -2.139000
H      -2.719000   -1.385000   -2.459000
H      -3.490000   -2.962000   -2.253000
C      -4.535000   -0.118000    2.010000
H      -5.241000   -0.946000    1.996000
H      -3.667000   -0.401000    2.610000
H      -5.026000    0.720000    2.510000
C      -5.289000    0.533000   -0.335000
H      -5.987000    1.257000    0.091000
H      -4.964000    0.901000   -1.311000
H      -5.839000   -0.397000   -0.490000
71
INT7
C       2.993000   -1.255000   -0.104000
C       2.257000   -2.448000   -0.457000
C       1.495000   -2.826000    0.690000
C       1.772000   -1.895000    1.769000
C       2.728000   -0.928000    1.269000
Ir      0.857000   -0.787000    0.171000
O      -1.133000   -1.315000   -0.169000
C      -2.071000   -0.603000    0.340000
N      -3.323000   -0.934000   -0.010000
C      -3.450000   -2.161000   -0.854000
C       2.337000   -3.191000   -1.750000
C       0.559000   -3.981000    0.776000
C       1.283000   -1.997000    3.174000
C       3.472000    0.089000    2.065000
C       3.972000   -0.539000   -0.970000
I       0.673000    0.761000   -1.921000
C      -0.187000    0.574000    1.283000
C       0.377000    1.554000    2.103000
C      -0.411000    2.347000    2.931000
C      -1.792000    2.175000    2.954000
C      -2.378000    1.235000    2.121000
C      -1.600000    0.451000    1.263000
C      -4.535000   -0.065000    0.003000
N       0.619000    2.614000   -1.062000
C      -0.593000    3.295000   -0.850000
C      -0.281000    4.481000    0.036000
C       1.224000    4.414000    0.305000
C       1.694000    3.121000   -0.327000
O      -1.653000    2.956000   -1.295000
O       2.775000    2.598000   -0.235000
H      -3.447000    1.115000    2.158000
H      -2.411000    2.766000    3.619000
H       0.055000    3.088000    3.574000
H       1.450000    1.696000    2.101000
H      -2.585000   -2.773000   -0.604000
H      -5.133000   -0.492000   -0.804000
H       0.156000   -4.239000   -0.203000
H       1.088000   -4.855000    1.170000
H      -0.276000   -3.762000    1.441000
H       2.000000   -2.556000    3.784000
H       1.156000   -1.006000    3.614000
H       0.322000   -2.510000    3.225000
H       4.456000   -0.311000    2.329000
H       3.623000    1.006000    1.493000
H       2.954000    0.330000    2.993000
H       4.979000   -0.912000   -0.758000
H       3.771000   -0.703000   -2.029000
H       3.951000    0.534000   -0.780000
H       1.385000   -3.661000   -2.001000
H       3.094000   -3.979000   -1.689000
H       2.613000   -2.531000   -2.574000
H      -0.607000    5.394000   -0.465000
H      -0.881000    4.367000    0.942000
H       1.781000    5.233000   -0.157000
H       1.486000    4.399000    1.364000
C      -4.692000   -2.976000   -0.515000
H      -5.627000   -2.480000   -0.787000
H      -4.652000   -3.911000   -1.079000
H      -4.724000   -3.229000    0.547000
C      -3.360000   -1.798000   -2.334000
H      -3.369000   -2.705000   -2.943000
H      -4.203000   -1.178000   -2.653000
H      -2.434000   -1.254000   -2.536000
C      -4.274000    1.370000   -0.447000
H      -3.747000    1.989000    0.274000
H      -3.688000    1.380000   -1.367000
H      -5.237000    1.846000   -0.649000
C      -5.388000   -0.222000    1.263000
H      -5.715000   -1.256000    1.383000
H      -4.877000    0.059000    2.182000
H      -6.280000    0.403000    1.170000
TS2NISoxadd
71
INT8
C      -0.896000   -0.026000    2.617000
C      -1.033000   -1.368000    2.067000
C      -2.231000   -1.370000    1.288000
C      -1.994000    0.779000    2.202000
C      -2.806000   -0.019000    1.352000
Ir     -0.680000   -0.109000    0.305000
C      -0.398000    3.881000   -1.449000
C       0.729000    3.185000   -2.207000
H      -0.045000    4.675000   -0.784000
H      -1.173000    4.313000   -2.087000
H       0.523000    3.077000   -3.276000
H       1.706000    3.667000   -2.115000
N      -0.213000    1.655000   -0.664000
I      -2.155000   -0.214000   -1.957000
C      -1.015000    2.784000   -0.602000
C       0.788000    1.791000   -1.610000
O      -2.053000    2.866000    0.028000
O       1.575000    0.917000   -1.928000
C      -4.113000    0.413000    0.799000
H      -4.811000    0.560000    1.632000
H      -3.994000    1.365000    0.276000
H      -4.537000   -0.322000    0.115000
C      -2.945000   -2.565000    0.760000
H      -2.287000   -3.432000    0.699000
H      -3.766000   -2.808000    1.444000
H      -3.372000   -2.374000   -0.227000
C      -0.179000   -2.537000    2.430000
H       0.874000   -2.250000    2.463000
H      -0.466000   -2.919000    3.415000
H      -0.276000   -3.339000    1.698000
C       0.139000    0.418000    3.580000
H       0.530000    1.401000    3.309000
H      -0.325000    0.506000    4.570000
H       0.963000   -0.290000    3.648000
C      -2.279000    2.141000    2.730000
H      -3.114000    2.607000    2.213000
H      -2.511000    2.062000    3.799000
H      -1.415000    2.799000    2.621000
C       0.612000   -3.927000   -1.383000
C      -0.190000   -2.818000   -1.115000
C       0.358000   -1.662000   -0.559000
C       1.750000   -1.620000   -0.338000
C       2.541000   -2.756000   -0.565000
C       1.973000   -3.910000   -1.084000
H       0.160000   -4.815000   -1.813000
H      -1.245000   -2.868000   -1.347000
H       3.593000   -2.753000   -0.306000
H       2.587000   -4.789000   -1.255000
C       2.199000   -0.372000    0.281000
O       1.273000    0.257000    0.942000
N       3.425000    0.129000    0.264000
C       4.434000   -0.297000   -0.746000
C       5.641000   -0.946000   -0.075000
H       5.347000   -1.765000    0.588000
H       6.316000   -1.344000   -0.837000
H       6.210000   -0.224000    0.519000
C       3.801000    1.291000    1.114000
H       4.854000    1.458000    0.877000
C       3.736000    0.929000    2.594000
H       4.148000    1.749000    3.189000
H       2.709000    0.761000    2.912000
H       4.322000    0.029000    2.799000
C       3.050000    2.573000    0.757000
H       3.485000    3.406000    1.317000
H       3.149000    2.788000   -0.308000
H       1.990000    2.499000    1.000000
H       3.930000   -1.024000   -1.382000
C       4.817000    0.866000   -1.662000
H       3.924000    1.289000   -2.126000
H       5.373000    1.652000   -1.142000
H       5.467000    0.479000   -2.451000
TS3ICredelim
71
INT9
C       1.677000    0.477000    2.293000
C       1.320000    1.729000    1.655000
C       2.248000    1.932000    0.585000
C       2.832000   -0.072000    1.634000
C       3.159000    0.799000    0.520000
Ir      1.147000    0.086000    0.253000
C       1.955000   -3.815000   -1.649000
C       0.466000   -3.695000   -1.937000
H       2.226000   -4.670000   -1.024000
H       2.575000   -3.868000   -2.548000
H       0.201000   -3.757000   -2.996000
H      -0.141000   -4.437000   -1.411000
N       1.164000   -1.745000   -0.752000
I       0.008000    1.091000   -2.028000
C       2.298000   -2.537000   -0.903000
C       0.091000   -2.320000   -1.414000
O       3.413000   -2.247000   -0.514000
O      -1.010000   -1.809000   -1.576000
C       4.359000    0.700000   -0.359000
H       5.215000    1.183000    0.126000
H       4.595000   -0.345000   -0.557000
H       4.188000    1.199000   -1.316000
C       2.318000    3.142000   -0.283000
H       1.340000    3.615000   -0.399000
H       2.993000    3.867000    0.185000
H       2.708000    2.909000   -1.274000
C       0.223000    2.648000    2.082000
H      -0.627000    2.083000    2.469000
H       0.575000    3.322000    2.870000
H      -0.140000    3.253000    1.249000
C       1.004000   -0.117000    3.482000
H       1.059000   -1.206000    3.462000
H       1.499000    0.235000    4.394000
H      -0.045000    0.175000    3.527000
C       3.606000   -1.237000    2.149000
H       4.417000   -1.509000    1.480000
H       4.013000   -0.972000    3.132000
H       2.970000   -2.116000    2.273000
C      -2.785000    3.912000   -0.329000
C      -1.836000    3.265000   -1.116000
C      -1.561000    1.913000   -0.903000
C      -2.244000    1.171000    0.067000
C      -3.176000    1.859000    0.863000
C      -3.446000    3.209000    0.676000
H      -2.993000    4.964000   -0.496000
H      -1.304000    3.815000   -1.885000
H      -3.681000    1.311000    1.651000
H      -4.170000    3.708000    1.311000
C      -1.960000   -0.245000    0.493000
O      -0.817000   -0.554000    0.935000
N      -2.986000   -1.086000    0.612000
C      -4.214000   -0.940000   -0.214000
C      -5.477000   -0.809000    0.633000
H      -5.418000    0.028000    1.332000
H      -6.333000   -0.640000   -0.024000
H      -5.684000   -1.718000    1.206000
C      -2.878000   -2.303000    1.462000
H      -3.870000   -2.756000    1.401000
C      -2.646000   -1.908000    2.919000
H      -2.724000   -2.794000    3.555000
H      -1.651000   -1.481000    3.053000
H      -3.394000   -1.183000    3.253000
C      -1.875000   -3.340000    0.965000
H      -1.990000   -4.249000    1.563000
H      -2.058000   -3.583000   -0.082000
H      -0.852000   -2.977000    1.067000
H      -4.081000   -0.017000   -0.782000
C      -4.301000   -2.090000   -1.219000
H      -3.370000   -2.179000   -1.781000
H      -4.510000   -3.045000   -0.726000
H      -5.124000   -1.896000   -1.912000
71
INT10
C      -3.733000    0.383000   -0.593000
C      -3.189000    1.682000   -0.222000
C      -2.645000    1.554000    1.099000
C      -3.518000   -0.536000    0.492000
C      -2.816000    0.185000    1.545000
Ir     -1.651000    0.165000   -0.218000
C       0.060000   -3.816000   -0.900000
C      -0.075000   -3.015000   -2.210000
H      -0.519000   -4.743000   -0.891000
H       1.098000   -4.076000   -0.673000
H       0.864000   -2.902000   -2.760000
H      -0.811000   -3.433000   -2.904000
N      -0.665000   -1.645000   -0.376000
I       3.085000   -1.432000   -0.858000
C      -0.457000   -2.884000    0.203000
C      -0.558000   -1.683000   -1.710000
O      -0.665000   -3.161000    1.366000
O      -0.948000   -0.654000   -2.318000
C      -2.441000   -0.409000    2.861000
H      -3.346000   -0.601000    3.449000
H      -1.908000   -1.353000    2.715000
H      -1.798000    0.257000    3.435000
C      -1.993000    2.664000    1.856000
H      -1.192000    3.120000    1.269000
H      -2.732000    3.439000    2.081000
H      -1.578000    2.315000    2.803000
C      -3.275000    2.932000   -1.035000
H      -3.109000    2.729000   -2.095000
H      -4.267000    3.385000   -0.928000
H      -2.534000    3.665000   -0.711000
C      -4.382000    0.079000   -1.900000
H      -4.392000   -0.993000   -2.103000
H      -5.417000    0.437000   -1.886000
H      -3.859000    0.574000   -2.721000
C      -3.946000   -1.964000    0.573000
H      -3.215000   -2.554000    1.131000
H      -4.913000   -2.036000    1.081000
H      -4.053000   -2.404000   -0.420000
C       1.781000   -1.812000    3.269000
C       2.343000   -2.038000    2.014000
C       2.213000   -1.074000    1.016000
C       1.519000    0.117000    1.266000
C       0.968000    0.329000    2.531000
C       1.099000   -0.628000    3.532000
H       1.878000   -2.571000    4.038000
H       2.873000   -2.962000    1.814000
H       0.441000    1.259000    2.720000
H       0.669000   -0.450000    4.512000
C       1.284000    1.145000    0.208000
O       0.181000    1.170000   -0.414000
N       2.213000    2.055000   -0.066000
C       3.475000    2.142000    0.710000
C       3.426000    3.347000    1.646000
H       2.567000    3.283000    2.320000
H       4.336000    3.384000    2.251000
H       3.361000    4.288000    1.089000
C       1.981000    3.067000   -1.131000
H       2.872000    3.698000   -1.101000
C       0.783000    3.968000   -0.836000
H       0.798000    4.818000   -1.524000
H      -0.156000    3.432000   -0.974000
H       0.830000    4.359000    0.185000
C       1.919000    2.406000   -2.507000
H       1.859000    3.179000   -3.278000
H       2.817000    1.810000   -2.689000
H       1.045000    1.758000   -2.596000
H       3.513000    1.237000    1.319000
C       4.705000    2.144000   -0.194000
H       4.678000    1.310000   -0.898000
H       4.814000    3.076000   -0.755000
H       5.599000    2.035000    0.427000
37
INT11
C       1.901000    0.092000   -1.157000
C       2.280000   -0.670000   -0.000000
C       1.901000    0.091000    1.157000
C       1.323000    1.363000    0.716000
C       1.323000    1.363000   -0.716000
Ir      0.136000   -0.241000   -0.000000
C       2.922000   -2.018000   -0.000000
C       2.081000   -0.318000    2.576000
C       0.840000    2.464000    1.597000
C       0.840000    2.464000   -1.597000
C       2.080000   -0.318000   -2.576000
N      -1.859000    0.045000    0.000000
C      -3.005000    0.861000    0.000000
C      -4.213000   -0.086000    0.000000
C      -3.637000   -1.519000    0.000000
C      -2.167000   -1.260000   -0.000000
O      -2.994000    2.064000    0.000000
O      -1.163000   -2.034000   -0.000000
H       2.103000   -1.404000    2.683000
H       3.034000    0.080000    2.944000
H       1.286000    0.078000    3.212000
H       1.656000    3.174000    1.774000
H       0.008000    3.000000    1.138000
H       0.506000    2.085000    2.564000
H       1.656000    3.174000   -1.774000
H       0.506000    2.085000   -2.564000
H       0.008000    3.000000   -1.138000
H       3.034000    0.080000   -2.944000
H       2.103000   -1.403000   -2.684000
H       1.286000    0.078000   -3.212000
H       2.639000   -2.596000    0.881000
H       4.012000   -1.909000   -0.000000
H       2.639000   -2.595000   -0.882000
H      -4.826000    0.129000    0.879000
H      -4.826000    0.129000   -0.879000
H      -3.911000   -2.111000    0.879000
H      -3.911000   -2.111000   -0.879000
45
INT12
C      -2.434000   -0.274000   -0.506000
C      -2.207000    0.141000    0.858000
C      -1.324000   -0.811000    1.493000
C      -1.708000   -1.517000   -0.703000
C      -1.020000   -1.853000    0.517000
Ir     -0.333000    0.033000   -0.174000
C      -3.322000    0.393000   -1.503000
H      -3.368000    1.470000   -1.335000
H      -2.968000    0.228000   -2.522000
H      -4.339000   -0.007000   -1.428000
C      -1.667000   -2.284000   -1.979000
H      -2.584000   -2.875000   -2.074000
H      -1.604000   -1.615000   -2.840000
H      -0.816000   -2.966000   -2.013000
C      -2.762000    1.374000    1.485000
H      -2.834000    2.187000    0.759000
H      -3.767000    1.166000    1.867000
H      -2.145000    1.712000    2.319000
C      -0.832000   -0.793000    2.900000
H      -0.928000    0.199000    3.345000
H      -1.419000   -1.494000    3.503000
H       0.220000   -1.086000    2.947000
C      -0.195000   -3.067000    0.785000
H       0.609000   -2.844000    1.489000
H      -0.823000   -3.853000    1.216000
H       0.250000   -3.458000   -0.133000
C       3.884000   -1.227000   -0.069000
C       3.438000   -0.772000   -1.473000
H       4.093000   -2.299000   -0.011000
H       4.777000   -0.709000    0.293000
H       4.055000    0.033000   -1.887000
H       3.412000   -1.571000   -2.218000
N       1.762000   -0.190000    0.110000
C       2.711000   -0.904000    0.860000
C       2.051000   -0.265000   -1.209000
O       2.584000   -1.201000    2.025000
O       1.113000    0.015000   -1.990000
C       0.651000    4.402000   -0.107000
C       0.769000    2.927000    0.057000
O      -0.122000    2.156000   -0.347000
O       1.862000    2.521000    0.648000
H       1.881000    1.529000    0.652000
H      -0.317000    4.660000   -0.534000
H       0.789000    4.889000    0.862000
H       1.454000    4.753000   -0.763000
45
TS4
C       2.242000   -0.032000    0.927000
C       2.376000   -0.128000   -0.496000
C       1.605000   -1.292000   -0.949000
C       1.356000   -1.114000    1.349000
C       1.019000   -1.920000    0.192000
Ir      0.331000    0.149000    0.008000
C      -3.358000   -0.973000    1.185000
C      -3.260000   -1.927000   -0.005000
H      -4.374000   -0.749000    1.514000
H      -2.808000   -1.341000    2.060000
H      -2.969000   -2.950000    0.244000
H      -4.201000   -1.996000   -0.562000
N      -1.842000   -0.033000   -0.414000
C      -2.683000    0.301000    0.726000
C      -2.234000   -1.319000   -0.936000
O      -2.771000    1.409000    1.173000
O      -1.784000   -1.780000   -1.950000
C       0.239000   -3.191000    0.207000
H       0.915000   -4.031000    0.404000
H      -0.518000   -3.188000    0.996000
H      -0.256000   -3.370000   -0.748000
C       1.491000   -1.745000   -2.362000
H       1.576000   -0.906000   -3.055000
H       2.303000   -2.449000   -2.581000
H       0.536000   -2.237000   -2.545000
C       3.166000    0.772000   -1.381000
H       4.128000    0.300000   -1.611000
H       2.647000    0.956000   -2.324000
H       3.360000    1.733000   -0.905000
C       2.856000    0.990000    1.819000
H       3.809000    0.614000    2.209000
H       3.044000    1.922000    1.284000
H       2.206000    1.220000    2.665000
C       0.946000   -1.386000    2.754000
H       0.012000   -1.949000    2.797000
H       1.722000   -1.983000    3.247000
H       0.822000   -0.461000    3.320000
C      -0.960000    4.185000   -0.246000
C      -0.656000    2.754000   -0.549000
O       0.035000    2.119000    0.363000
O      -1.051000    2.184000   -1.584000
H      -1.730000    0.761000   -1.114000
H      -1.803000    4.198000    0.453000
H      -0.112000    4.670000    0.243000
H      -1.242000    4.713000   -1.157000
33
INT13
Ir     -0.283000   -0.001000    0.022000
C       1.462000   -1.159000   -0.467000
C       1.495000   -0.783000    0.910000
C       1.493000    0.682000    0.985000
C       1.465000    1.201000   -0.348000
C       1.410000    0.066000   -1.249000
C       1.470000   -2.545000   -1.018000
H       2.499000   -2.840000   -1.256000
H       0.878000   -2.616000   -1.932000
H       1.068000   -3.262000   -0.301000
C       1.543000   -1.701000    2.081000
H       1.116000   -2.677000    1.845000
H       1.002000   -1.290000    2.936000
H       2.586000   -1.848000    2.383000
C       1.537000    1.477000    2.242000
H       1.010000    0.973000    3.055000
H       1.097000    2.466000    2.109000
H       2.582000    1.607000    2.549000
C       1.476000    2.637000   -0.749000
H       2.507000    2.959000   -0.934000
H       1.056000    3.273000    0.032000
H       0.900000    2.802000   -1.661000
C       1.351000    0.141000   -2.733000
H       0.844000    1.046000   -3.071000
H       0.843000   -0.725000   -3.161000
H       2.375000    0.160000   -3.126000
O      -2.065000   -1.085000    0.035000
C      -2.755000    0.000000    0.042000
C      -4.233000   -0.001000    0.025000
H      -4.615000   -0.887000    0.534000
H      -4.618000    0.916000    0.471000
H      -4.561000   -0.041000   -1.021000
O      -2.065000    1.085000    0.035000
67
INT14
C      -3.080000   -0.141000    0.308000
C      -2.557000    0.312000    1.573000
C      -1.906000   -0.804000    2.185000
C      -2.042000   -1.962000    1.328000
C      -2.793000   -1.546000    0.161000
Ir     -0.905000   -0.490000    0.235000
O       0.947000   -0.035000    1.110000
C       1.985000   -0.527000    0.539000
N       3.170000    0.036000    0.807000
C       3.166000    1.048000    1.905000
C      -2.730000    1.669000    2.164000
C      -1.188000   -0.777000    3.488000
C      -1.617000   -3.356000    1.642000
C      -3.365000   -2.442000   -0.885000
C      -3.891000    0.681000   -0.633000
I      -0.401000    1.116000   -1.714000
C       0.371000   -1.774000   -0.739000
C       0.031000   -2.791000   -1.631000
C       0.973000   -3.736000   -2.030000
C       2.275000   -3.690000   -1.535000
C       2.650000   -2.651000   -0.698000
C       1.724000   -1.666000   -0.345000
C       4.316000    0.149000   -0.147000
C      -0.728000    3.799000   -0.582000
H       3.651000   -2.619000   -0.295000
H       2.991000   -4.459000   -1.803000
H       0.683000   -4.527000   -2.714000
H      -0.980000   -2.860000   -2.014000
H       2.369000    0.732000    2.578000
H       4.714000    1.135000    0.101000
H      -0.743000    0.201000    3.674000
H      -1.894000   -0.990000    4.298000
H      -0.396000   -1.525000    3.522000
H      -2.443000   -3.906000    2.104000
H      -1.314000   -3.886000    0.738000
H      -0.773000   -3.369000    2.332000
H      -4.410000   -2.659000   -0.641000
H      -3.342000   -1.979000   -1.872000
H      -2.834000   -3.392000   -0.934000
H      -4.935000    0.678000   -0.301000
H      -3.541000    1.712000   -0.664000
H      -3.860000    0.275000   -1.645000
H      -1.884000    1.937000    2.799000
H      -3.632000    1.690000    2.785000
H      -2.827000    2.428000    1.390000
C       4.469000    1.031000    2.695000
H       5.329000    1.370000    2.113000
H       4.368000    1.711000    3.544000
H       4.683000    0.035000    3.088000
C       2.809000    2.434000    1.371000
H       2.701000    3.132000    2.205000
H       3.589000    2.830000    0.713000
H       1.870000    2.402000    0.816000
C       3.891000    0.243000   -1.609000
H       3.571000   -0.712000   -2.025000
H       3.079000    0.964000   -1.732000
H       4.746000    0.589000   -2.195000
C       5.460000   -0.837000    0.088000
H       5.619000   -1.025000    1.150000
H       5.305000   -1.791000   -0.416000
H       6.382000   -0.412000   -0.319000
O       0.222000    2.987000   -1.076000
O      -1.890000    3.498000   -0.476000
C      -0.127000    5.122000   -0.188000
H      -0.894000    5.738000    0.278000
H       0.709000    4.964000    0.495000
H       0.263000    5.621000   -1.079000
67
TS5
C      -2.431000   -0.008000   -1.791000
C      -1.153000    0.369000   -2.324000
C      -0.868000    1.733000   -1.939000
C      -2.821000    1.037000   -0.873000
C      -1.936000    2.161000   -1.046000
Ir     -0.782000    0.569000   -0.151000
C      -0.615000   -0.018000    4.131000
H      -1.556000    0.413000    4.482000
H       0.153000    0.759000    4.198000
I      -1.500000   -2.549000    0.614000
C      -0.758000   -0.402000    2.685000
O      -1.269000    0.460000    1.906000
C      -2.196000    3.552000   -0.579000
H      -2.860000    4.049000   -1.295000
H      -2.691000    3.565000    0.395000
H      -1.278000    4.137000   -0.512000
C       0.230000    2.588000   -2.477000
H       1.113000    1.990000   -2.714000
H      -0.098000    3.087000   -3.395000
H       0.527000    3.350000   -1.755000
C      -0.322000   -0.474000   -3.231000
H      -0.464000   -1.533000   -3.012000
H      -0.603000   -0.292000   -4.275000
H       0.739000   -0.247000   -3.116000
C      -3.151000   -1.256000   -2.071000
H      -2.768000   -2.080000   -1.414000
H      -4.219000   -1.169000   -1.865000
H      -3.001000   -1.584000   -3.102000
C      -4.040000    1.009000   -0.013000
H      -3.910000    1.635000    0.871000
H      -4.907000    1.378000   -0.572000
H      -4.250000   -0.008000    0.325000
C       1.399000    3.629000    2.019000
C       0.367000    2.923000    1.405000
C       0.637000    1.777000    0.659000
C       1.970000    1.318000    0.560000
C       2.997000    2.011000    1.224000
C       2.715000    3.172000    1.930000
H       1.172000    4.521000    2.596000
H      -0.658000    3.245000    1.549000
H       4.011000    1.632000    1.235000
H       3.515000    3.703000    2.436000
C       2.059000   -0.018000   -0.056000
O       0.935000   -0.615000   -0.207000
N       3.167000   -0.680000   -0.401000
C       4.444000    0.000000   -0.716000
C       4.854000   -0.270000   -2.165000
H       4.058000    0.017000   -2.858000
H       5.742000    0.323000   -2.402000
H       5.105000   -1.319000   -2.341000
C       3.127000   -2.161000   -0.564000
H       4.170000   -2.432000   -0.750000
C       2.309000   -2.635000   -1.764000
H       2.533000   -3.689000   -1.953000
H       1.241000   -2.537000   -1.571000
H       2.563000   -2.069000   -2.665000
C       2.708000   -2.830000    0.744000
H       2.779000   -3.916000    0.635000
H       3.365000   -2.525000    1.563000
H       1.678000   -2.583000    1.008000
H       4.240000    1.070000   -0.651000
C       5.543000   -0.367000    0.278000
H       5.222000   -0.204000    1.311000
H       5.839000   -1.416000    0.184000
H       6.433000    0.241000    0.091000
H      -0.335000   -0.875000    4.742000
O      -0.350000   -1.551000    2.335000
67
TS6
C       2.357000    1.921000    0.869000
C       2.759000    1.868000   -0.539000
C       3.389000    0.622000   -0.763000
C       2.818000    0.716000    1.500000
C       3.387000   -0.134000    0.483000
Ir      1.245000    0.286000    0.027000
C       1.738000    3.105000    1.535000
H       2.503000    3.855000    1.764000
H       0.992000    3.569000    0.886000
H       1.248000    2.823000    2.469000
C       2.782000    0.432000    2.965000
H       3.640000    0.919000    3.442000
H       1.871000    0.816000    3.429000
H       2.849000   -0.635000    3.174000
C       2.502000    2.960000   -1.523000
H       3.172000    3.806000   -1.334000
H       2.661000    2.623000   -2.549000
H       1.473000    3.322000   -1.442000
C       3.959000    0.131000   -2.050000
H       3.494000    0.616000   -2.910000
H       5.032000    0.351000   -2.076000
H       3.831000   -0.948000   -2.148000
C       4.103000   -1.419000    0.727000
H       4.098000   -2.048000   -0.161000
H       5.139000   -1.211000    1.019000
H       3.635000   -1.989000    1.533000
C      -0.627000   -1.846000    3.212000
C       0.262000   -1.517000    2.208000
C      -0.036000   -0.483000    1.276000
C      -1.361000    0.114000    1.312000
C      -2.192000   -0.162000    2.401000
C      -1.823000   -1.123000    3.337000
H       1.215000   -2.027000    2.123000
H      -3.144000    0.328000    2.528000
H      -2.493000   -1.334000    4.164000
C      -1.561000    1.052000    0.162000
O      -0.475000    1.346000   -0.452000
N      -2.698000    1.529000   -0.345000
C      -2.625000    2.156000   -1.702000
C      -2.866000    3.661000   -1.626000
H      -2.166000    4.135000   -0.932000
H      -2.718000    4.101000   -2.616000
H      -3.886000    3.906000   -1.312000
C      -4.041000    1.554000    0.287000
H      -4.648000    2.088000   -0.446000
C      -4.060000    2.456000    1.526000
H      -5.056000    2.440000    1.978000
H      -3.335000    2.183000    2.293000
H      -3.839000    3.486000    1.233000
C      -4.693000    0.174000    0.392000
H      -5.693000    0.285000    0.822000
H      -4.797000   -0.258000   -0.606000
H      -4.141000   -0.550000    0.989000
H      -1.604000    1.992000   -2.039000
C      -3.555000    1.431000   -2.671000
H      -3.353000    0.357000   -2.669000
H      -4.616000    1.592000   -2.454000
H      -3.373000    1.811000   -3.680000
C       0.627000   -2.383000   -3.251000
C       1.174000   -1.903000   -1.938000
O       2.111000   -2.411000   -1.354000
H      -0.394000   -2.637000    3.917000
O       0.534000   -0.804000   -1.488000
H       0.866000   -1.647000   -4.025000
H       1.069000   -3.345000   -3.508000
H      -0.461000   -2.463000   -3.197000
I      -1.848000   -2.422000   -0.373000
67
INT15_I
C       0.908000    2.931000    0.590000
C       1.242000    2.875000   -0.830000
C       2.288000    1.932000   -0.976000
C       1.831000    2.080000    1.313000
C       2.658000    1.411000    0.336000
C      -0.123000    3.823000    1.196000
H      -1.007000    3.885000    0.558000
H      -0.436000    3.455000    2.175000
H       0.284000    4.832000    1.320000
C       1.966000    2.007000    2.797000
H       2.531000    2.875000    3.153000
H       0.991000    2.005000    3.287000
H       2.498000    1.108000    3.108000
C       0.541000    3.648000   -1.899000
H      -0.541000    3.636000   -1.742000
H       0.870000    4.693000   -1.896000
H       0.738000    3.235000   -2.889000
C       2.901000    1.465000   -2.254000
H       2.269000    1.694000   -3.114000
H       3.872000    1.949000   -2.404000
H       3.064000    0.384000   -2.231000
C       3.859000    0.578000    0.640000
H       4.172000   -0.005000   -0.227000
H       4.700000    1.219000    0.930000
H       3.668000   -0.111000    1.468000
C      -0.083000   -1.718000    3.476000
C       0.563000   -1.013000    2.464000
C      -0.154000   -0.363000    1.452000
C      -1.564000   -0.508000    1.460000
C      -2.216000   -1.163000    2.513000
C      -1.479000   -1.770000    3.519000
H       0.500000   -2.204000    4.254000
H       1.648000   -0.958000    2.470000
H      -3.296000   -1.166000    2.564000
H      -1.985000   -2.272000    4.338000
C      -2.227000    0.216000    0.367000
O      -1.503000    1.087000   -0.234000
N      -3.506000    0.086000   -0.039000
C      -3.979000    1.138000   -0.989000
C      -5.463000    1.448000   -0.814000
H      -5.692000    1.731000    0.216000
H      -5.716000    2.295000   -1.458000
H      -6.116000    0.619000   -1.104000
C      -4.302000   -1.177000   -0.047000
H      -4.852000   -1.094000   -0.989000
C      -5.362000   -1.289000    1.053000
H      -6.128000   -2.001000    0.733000
H      -4.958000   -1.662000    1.995000
H      -5.850000   -0.333000    1.244000
C      -3.461000   -2.444000   -0.186000
H      -4.123000   -3.272000   -0.453000
H      -2.721000   -2.331000   -0.983000
H      -2.937000   -2.720000    0.730000
H      -3.425000    2.036000   -0.714000
C      -3.610000    0.785000   -2.429000
H      -2.527000    0.667000   -2.515000
H      -4.105000   -0.134000   -2.763000
H      -3.924000    1.586000   -3.104000
C       0.046000   -1.722000   -1.981000
O       0.152000   -0.570000   -1.583000
Ir      0.578000    0.926000    0.058000
I       2.331000   -2.590000   -0.357000
C      -0.899000   -2.108000   -3.086000
H      -0.353000   -2.037000   -4.033000
H      -1.735000   -1.410000   -3.107000
H      -1.244000   -3.136000   -2.972000
O       0.742000   -2.774000   -1.580000
67
INT15_Br
C      -2.231000   -1.866000    1.188000
C      -2.260000   -2.267000   -0.220000
C      -2.718000   -1.163000   -0.965000
C      -2.800000   -0.532000    1.289000
C      -3.013000   -0.055000   -0.050000
C      -1.884000   -2.756000    2.334000
H      -1.071000   -3.436000    2.070000
H      -1.570000   -2.173000    3.201000
H      -2.755000   -3.357000    2.619000
C      -3.177000    0.141000    2.566000
H      -4.084000   -0.330000    2.961000
H      -2.389000    0.048000    3.316000
H      -3.391000    1.201000    2.420000
C      -1.801000   -3.592000   -0.732000
H      -0.877000   -3.900000   -0.236000
H      -2.559000   -4.359000   -0.541000
H      -1.611000   -3.564000   -1.807000
C      -2.844000   -1.082000   -2.450000
H      -2.137000   -1.746000   -2.950000
H      -3.856000   -1.371000   -2.756000
H      -2.678000   -0.062000   -2.806000
C      -3.632000    1.249000   -0.434000
H      -3.250000    1.606000   -1.394000
H      -4.720000    1.151000   -0.517000
H      -3.413000    2.020000    0.307000
C       0.540000    2.506000    3.066000
C      -0.319000    1.810000    2.216000
C       0.136000    0.727000    1.450000
C       1.516000    0.421000    1.514000
C       2.364000    1.078000    2.413000
C       1.876000    2.120000    3.191000
H       0.159000    3.335000    3.656000
H      -1.361000    2.107000    2.156000
H       3.391000    0.757000    2.524000
H       2.530000    2.625000    3.895000
C       1.891000   -0.698000    0.638000
O       0.922000   -1.473000    0.300000
N       3.114000   -0.979000    0.163000
C       3.232000   -2.273000   -0.573000
C       4.600000   -2.920000   -0.385000
H       4.831000   -3.059000    0.675000
H       4.585000   -3.906000   -0.857000
H       5.413000   -2.354000   -0.849000
C       4.181000    0.022000   -0.143000
H       4.627000   -0.395000   -1.050000
C       5.312000    0.098000    0.884000
H       6.190000    0.547000    0.409000
H       5.062000    0.724000    1.742000
H       5.594000   -0.891000    1.248000
C       3.646000    1.393000   -0.552000
H       4.452000    1.946000   -1.043000
H       2.817000    1.289000   -1.258000
H       3.299000    1.991000    0.291000
H       2.492000   -2.929000   -0.113000
C       2.848000   -2.094000   -2.043000
H       1.852000   -1.651000   -2.114000
H       3.564000   -1.457000   -2.574000
H       2.841000   -3.065000   -2.545000
C       0.044000    1.030000   -2.616000
O       0.187000    0.273000   -1.667000
Ir     -0.941000   -0.513000    0.260000
C       0.246000    0.604000   -4.043000
H      -0.549000   -0.099000   -4.306000
H       1.198000    0.071000   -4.104000
H       0.237000    1.447000   -4.732000
O      -0.298000    2.318000   -2.551000
Br     -0.377000    3.064000   -0.857000
67
INT15_Cl
C       1.891000   -1.910000   -1.159000
C       2.163000   -2.229000    0.242000
C       2.884000   -1.142000    0.787000
C       2.553000   -0.660000   -1.478000
C       3.118000   -0.145000   -0.256000
C       1.183000   -2.798000   -2.126000
H       0.384000   -3.354000   -1.632000
H       0.741000   -2.216000   -2.937000
H       1.886000   -3.518000   -2.560000
C       2.697000   -0.082000   -2.845000
H       3.502000   -0.604000   -3.374000
H       1.778000   -0.189000   -3.423000
H       2.950000    0.978000   -2.810000
C       1.683000   -3.459000    0.940000
H       0.645000   -3.677000    0.673000
H       2.293000   -4.324000    0.659000
H       1.732000   -3.351000    2.025000
C       3.301000   -0.960000    2.208000
H       2.774000   -1.642000    2.877000
H       4.377000   -1.141000    2.312000
H       3.101000    0.063000    2.539000
C       4.013000    1.045000   -0.143000
H       4.099000    1.384000    0.891000
H       5.022000    0.796000   -0.493000
H       3.650000    1.879000   -0.752000
C      -0.369000    2.906000   -2.668000
C       0.433000    2.143000   -1.823000
C      -0.078000    1.037000   -1.133000
C      -1.466000    0.774000   -1.258000
C      -2.254000    1.500000   -2.161000
C      -1.709000    2.564000   -2.866000
H       0.057000    3.753000   -3.199000
H       1.481000    2.405000   -1.711000
H      -3.282000    1.218000   -2.335000
H      -2.320000    3.120000   -3.569000
C      -1.908000   -0.374000   -0.452000
O      -0.968000   -1.130000   -0.013000
N      -3.171000   -0.722000   -0.137000
C      -3.312000   -2.044000    0.547000
C      -4.615000   -2.751000    0.190000
H      -4.718000   -2.875000   -0.891000
H      -4.598000   -3.748000    0.639000
H      -5.506000   -2.244000    0.572000
C      -4.333000    0.198000    0.038000
H      -4.867000   -0.265000    0.873000
C      -5.324000    0.214000   -1.128000
H      -6.277000    0.622000   -0.777000
H      -4.999000    0.841000   -1.960000
H      -5.508000   -0.790000   -1.512000
C      -3.963000    1.594000    0.536000
H      -4.871000    2.080000    0.905000
H      -3.253000    1.527000    1.364000
H      -3.533000    2.234000   -0.234000
H      -2.495000   -2.653000    0.159000
C      -3.105000   -1.893000    2.055000
H      -2.125000   -1.452000    2.253000
H      -3.883000   -1.269000    2.510000
H      -3.147000   -2.872000    2.540000
C      -0.238000    1.547000    2.413000
O       0.103000    0.536000    1.830000
Ir      0.980000   -0.353000   -0.093000
C      -1.328000    1.604000    3.440000
H      -0.869000    1.576000    4.434000
H      -1.974000    0.736000    3.318000
H      -1.897000    2.532000    3.359000
O       0.316000    2.767000    2.292000
Cl      1.720000    2.892000    1.360000
67
TS7_I
C       0.055000   -0.332000    0.000000
C      -1.080000    0.235000   -0.671000
C      -2.137000   -0.749000   -0.716000
C      -0.389000   -1.575000    0.586000
C      -1.689000   -1.899000    0.057000
Ir     -1.930000   -0.168000    1.329000
C      -2.638000   -0.543000    5.580000
H      -3.701000   -0.699000    5.375000
H      -2.513000    0.153000    6.408000
C      -1.999000   -0.018000    4.324000
O      -1.916000   -0.817000    3.343000
C      -2.337000   -3.241000    0.111000
H      -1.907000   -3.876000   -0.672000
H      -2.164000   -3.734000    1.070000
H      -3.413000   -3.180000   -0.058000
C      -3.388000   -0.660000   -1.524000
H      -3.726000    0.374000   -1.613000
H      -3.211000   -1.049000   -2.533000
H      -4.194000   -1.237000   -1.066000
C      -1.107000    1.577000   -1.323000
H      -0.449000    2.273000   -0.801000
H      -0.777000    1.497000   -2.364000
H      -2.114000    1.998000   -1.312000
C       1.383000    0.281000    0.126000
H       1.400000    0.996000    0.990000
H       2.159000   -0.460000    0.326000
H       1.647000    0.858000   -0.763000
C       0.439000   -2.449000    1.467000
H      -0.191000   -3.054000    2.122000
H       1.053000   -3.124000    0.861000
H       1.099000   -1.849000    2.097000
C      -5.862000   -1.713000    2.330000
C      -4.496000   -1.636000    2.015000
C      -3.916000   -0.430000    1.667000
C      -4.701000    0.753000    1.655000
C      -6.053000    0.669000    2.025000
C      -6.642000   -0.546000    2.339000
H      -3.910000   -2.542000    2.103000
H      -6.663000    1.559000    2.114000
H      -7.688000   -0.572000    2.618000
C      -3.894000    1.963000    1.490000
O      -2.625000    1.782000    1.567000
N      -4.329000    3.218000    1.326000
C      -5.664000    3.536000    0.775000
C      -5.537000    4.332000   -0.526000
H      -4.914000    3.801000   -1.250000
H      -6.531000    4.465000   -0.963000
H      -5.113000    5.328000   -0.369000
C      -3.429000    4.364000    1.635000
H      -4.068000    5.241000    1.506000
C      -2.253000    4.509000    0.669000
H      -1.797000    5.494000    0.810000
H      -1.498000    3.747000    0.859000
H      -2.583000    4.435000   -0.371000
C      -2.996000    4.326000    3.099000
H      -2.414000    5.223000    3.330000
H      -3.867000    4.304000    3.759000
H      -2.374000    3.455000    3.310000
H      -6.114000    2.580000    0.504000
C      -6.550000    4.239000    1.802000
H      -6.605000    3.675000    2.737000
H      -6.176000    5.240000    2.038000
H      -7.563000    4.355000    1.405000
H      -2.201000   -1.515000    5.824000
O      -1.597000    1.185000    4.326000
I       0.242000    1.642000    3.029000
H      -6.307000   -2.658000    2.563000
67
TS7_Br
C      -2.469000   -0.548000   -1.642000
C      -1.303000    0.036000   -2.249000
C      -1.263000    1.442000   -1.923000
C      -3.012000    0.449000   -0.747000
C      -2.353000    1.704000   -0.992000
Ir     -0.895000    0.365000   -0.117000
C      -0.452000   -0.288000    4.168000
H      -1.426000   -0.033000    4.595000
H       0.175000    0.607000    4.204000
C      -0.650000   -0.665000    2.724000
O      -1.200000    0.187000    1.971000
C      -2.835000    3.042000   -0.543000
H      -3.641000    3.374000   -1.208000
H      -3.235000    3.007000    0.472000
H      -2.043000    3.792000   -0.580000
C      -0.361000    2.462000   -2.533000
H       0.599000    2.021000   -2.811000
H      -0.821000    2.876000   -3.437000
H      -0.164000    3.280000   -1.838000
C      -0.370000   -0.670000   -3.174000
H      -0.318000   -1.734000   -2.938000
H      -0.709000   -0.558000   -4.209000
H       0.640000   -0.264000   -3.099000
C      -2.934000   -1.926000   -1.801000
H      -2.409000   -2.593000   -1.050000
H      -3.999000   -2.035000   -1.590000
H      -2.703000   -2.334000   -2.787000
C      -4.166000    0.230000    0.174000
H      -4.139000    0.929000    1.011000
H      -5.109000    0.375000   -0.365000
H      -4.148000   -0.784000    0.580000
C       1.002000    3.795000    1.746000
C       0.032000    2.942000    1.220000
C       0.400000    1.769000    0.565000
C       1.772000    1.436000    0.464000
C       2.737000    2.279000    1.041000
C       2.354000    3.463000    1.659000
H       0.698000    4.706000    2.253000
H      -1.016000    3.176000    1.362000
H       3.784000    2.007000    1.054000
H       3.106000    4.110000    2.097000
C       1.981000    0.071000   -0.055000
O       0.918000   -0.644000   -0.124000
N       3.136000   -0.504000   -0.394000
C       4.342000    0.268000   -0.770000
C       4.763000   -0.054000   -2.206000
H       3.938000    0.114000   -2.903000
H       5.588000    0.605000   -2.491000
H       5.112000   -1.083000   -2.322000
C       3.227000   -1.991000   -0.483000
H       4.285000   -2.176000   -0.680000
C       2.430000   -2.591000   -1.640000
H       2.746000   -3.627000   -1.789000
H       1.362000   -2.582000   -1.422000
H       2.610000   -2.046000   -2.571000
C       2.894000   -2.634000    0.862000
H       3.085000   -3.709000    0.804000
H       3.521000   -2.219000    1.656000
H       1.845000   -2.490000    1.127000
H       4.041000    1.316000   -0.770000
C       5.478000    0.066000    0.230000
H       5.153000    0.273000    1.253000
H       5.861000   -0.959000    0.203000
H       6.311000    0.732000   -0.012000
H       0.004000   -1.098000    4.734000
O      -0.245000   -1.825000    2.387000
Br     -1.281000   -2.737000    0.765000
67
TS7_Cl
C      -2.485000   -1.143000   -1.370000
C      -1.414000   -0.529000   -2.113000
C      -1.526000    0.904000   -1.993000
C      -3.111000   -0.086000   -0.604000
C      -2.607000    1.181000   -1.057000
Ir     -0.979000    0.137000   -0.078000
C      -0.366000   -0.122000    4.264000
H       0.416000   -0.687000    4.771000
H      -1.307000   -0.263000    4.806000
C      -0.568000   -0.614000    2.854000
O      -1.141000    0.152000    2.036000
C      -3.219000    2.513000   -0.776000
H      -4.086000    2.656000   -1.431000
H      -3.567000    2.588000    0.257000
H      -2.520000    3.328000   -0.967000
C      -0.767000    1.918000   -2.781000
H       0.220000    1.542000   -3.059000
H      -1.310000    2.162000   -3.700000
H      -0.625000    2.837000   -2.208000
C      -0.436000   -1.256000   -2.975000
H      -0.250000   -2.261000   -2.595000
H      -0.823000   -1.335000   -3.997000
H       0.521000   -0.732000   -3.011000
C      -2.763000   -2.569000   -1.264000
H      -2.138000   -3.002000   -0.401000
H      -3.796000   -2.787000   -0.988000
H      -2.474000   -3.133000   -2.152000
C      -4.201000   -0.290000    0.395000
H      -4.237000    0.532000    1.111000
H      -5.170000   -0.345000   -0.114000
H      -4.048000   -1.218000    0.951000
C       0.651000    3.957000    1.182000
C      -0.253000    2.960000    0.819000
C       0.201000    1.729000    0.349000
C       1.595000    1.493000    0.265000
C       2.494000    2.488000    0.683000
C       2.024000    3.720000    1.118000
H       0.281000    4.911000    1.546000
H      -1.315000    3.133000    0.943000
H       3.560000    2.304000    0.713000
H       2.727000    4.484000    1.434000
C       1.907000    0.085000   -0.050000
O       0.905000   -0.715000    0.018000
N       3.100000   -0.441000   -0.335000
C       4.236000    0.361000   -0.844000
C       4.667000   -0.128000   -2.228000
H       3.824000   -0.129000   -2.924000
H       5.433000    0.547000   -2.620000
H       5.099000   -1.132000   -2.205000
C       3.308000   -1.914000   -0.222000
H       4.375000   -2.042000   -0.419000
C       2.544000   -2.726000   -1.267000
H       2.941000   -3.746000   -1.283000
H       1.483000   -2.772000   -1.023000
H       2.665000   -2.301000   -2.267000
C       3.047000   -2.392000    1.205000
H       3.336000   -3.443000    1.290000
H       3.641000   -1.817000    1.921000
H       1.992000   -2.308000    1.469000
H       3.852000    1.371000   -0.986000
C       5.394000    0.393000    0.151000
H       5.063000    0.722000    1.141000
H       5.854000   -0.593000    0.264000
H       6.170000    1.078000   -0.201000
H      -0.132000    0.943000    4.238000
O      -0.154000   -1.804000    2.638000
Cl     -1.115000   -2.780000    1.179000
67
INT16_I
C      -2.886000   -0.874000   -0.954000
C      -2.111000   -2.061000   -0.846000
C      -0.955000   -1.888000   -1.647000
C      -1.004000   -0.547000   -2.269000
C      -2.185000    0.092000   -1.798000
Ir     -0.680000   -0.120000   -0.184000
O       1.259000   -0.682000   -0.671000
C       2.147000    0.221000   -0.393000
N       3.401000   -0.185000   -0.193000
C       3.715000   -1.592000   -0.589000
C      -2.522000   -3.276000   -0.091000
C       0.082000   -2.926000   -1.865000
C      -0.082000   -0.044000   -3.328000
C      -2.771000    1.377000   -2.274000
C      -4.268000   -0.738000   -0.443000
I      -2.317000    1.086000    1.570000
C       0.243000    1.684000   -0.352000
C      -0.346000    2.937000   -0.525000
C       0.442000    4.055000   -0.793000
C       1.829000    3.946000   -0.913000
C       2.431000    2.710000   -0.736000
C       1.650000    1.589000   -0.424000
C       4.339000    0.448000    0.792000
C       0.290000   -1.711000    2.027000
O      -0.113000   -2.670000    1.379000
H       3.496000    2.597000   -0.883000
H       2.430000    4.815000   -1.159000
H      -0.038000    5.021000   -0.926000
H      -1.419000    3.055000   -0.444000
H       3.036000   -1.810000   -1.416000
H       4.829000   -0.431000    1.221000
H       0.494000   -3.226000   -0.897000
H      -0.381000   -3.805000   -2.328000
H       0.885000   -2.573000   -2.510000
H      -0.409000   -0.409000   -4.307000
H      -0.070000    1.047000   -3.348000
H       0.937000   -0.391000   -3.151000
H      -3.514000    1.177000   -3.055000
H      -3.268000    1.903000   -1.455000
H      -2.006000    2.033000   -2.689000
H      -4.914000   -1.311000   -1.124000
H      -4.374000   -1.168000    0.555000
H      -4.614000    0.294000   -0.427000
H      -1.726000   -4.018000   -0.067000
H      -3.413000   -3.715000   -0.556000
H      -2.762000   -3.023000    0.944000
C       5.139000   -1.713000   -1.123000
H       5.898000   -1.554000   -0.351000
H       5.279000   -2.727000   -1.507000
H       5.321000   -1.015000   -1.944000
C       3.418000   -2.583000    0.534000
H       3.668000   -3.595000    0.203000
H       4.017000   -2.379000    1.428000
H       2.361000   -2.566000    0.800000
C       3.621000    1.138000    1.949000
H       3.224000    2.117000    1.676000
H       2.792000    0.531000    2.324000
H       4.339000    1.289000    2.759000
C       5.446000    1.314000    0.186000
H       5.816000    0.915000   -0.759000
H       5.126000    2.346000    0.029000
H       6.286000    1.350000    0.887000
C       0.956000   -1.844000    3.375000
H       2.018000   -1.595000    3.280000
H       0.514000   -1.141000    4.084000
H       0.858000   -2.867000    3.736000
O       0.219000   -0.460000    1.627000
67
INT16_Br
C      -1.807000   -1.494000   -1.551000
C      -0.905000   -0.653000   -2.273000
C      -1.397000    0.699000   -2.205000
C      -2.839000   -0.639000   -0.964000
C      -2.579000    0.711000   -1.374000
Ir     -0.903000   -0.018000   -0.095000
C      -1.605000    1.893000    3.677000
H      -2.257000    1.142000    4.133000
H      -2.235000    2.708000    3.314000
C      -0.849000    1.245000    2.543000
O      -1.636000    1.050000    1.485000
C      -3.460000    1.868000   -1.044000
H      -4.482000    1.663000   -1.378000
H      -3.481000    2.021000    0.040000
H      -3.124000    2.786000   -1.526000
C      -0.860000    1.830000   -3.008000
H       0.231000    1.812000   -3.050000
H      -1.243000    1.729000   -4.031000
H      -1.167000    2.799000   -2.618000
C       0.319000   -1.090000   -3.002000
H       0.712000   -2.017000   -2.586000
H       0.093000   -1.251000   -4.062000
H       1.102000   -0.330000   -2.935000
C      -1.759000   -2.980000   -1.521000
H      -0.740000   -3.340000   -1.371000
H      -2.376000   -3.384000   -0.720000
H      -2.125000   -3.363000   -2.481000
C      -4.043000   -1.072000   -0.203000
H      -4.290000   -0.337000    0.565000
H      -4.894000   -1.161000   -0.889000
H      -3.881000   -2.030000    0.291000
C       0.594000    4.068000   -0.058000
C      -0.260000    2.971000   -0.121000
C       0.261000    1.684000   -0.192000
C       1.656000    1.482000   -0.178000
C       2.503000    2.598000   -0.065000
C       1.975000    3.880000   -0.026000
H       0.179000    5.070000    0.002000
H      -1.332000    3.117000   -0.064000
H       3.572000    2.479000    0.045000
H       2.641000    4.732000    0.064000
C       2.008000    0.064000   -0.050000
O       1.004000   -0.723000    0.109000
N       3.211000   -0.504000   -0.033000
C       4.421000    0.140000   -0.590000
C       5.059000   -0.734000   -1.673000
H       4.336000   -0.982000   -2.455000
H       5.882000   -0.181000   -2.133000
H       5.473000   -1.663000   -1.275000
C       3.366000   -1.878000    0.534000
H       4.447000   -2.038000    0.529000
C       2.737000   -2.969000   -0.334000
H       3.111000   -3.943000   -0.008000
H       1.650000   -2.969000   -0.233000
H       3.004000   -2.841000   -1.387000
C       2.904000   -1.925000    1.989000
H       3.144000   -2.908000    2.405000
H       3.420000   -1.166000    2.583000
H       1.828000   -1.766000    2.081000
H       4.075000    1.040000   -1.100000
C       5.404000    0.521000    0.514000
H       4.923000    1.132000    1.283000
H       5.817000   -0.366000    1.003000
H       6.241000    1.084000    0.092000
H      -0.899000    2.258000    4.422000
O       0.323000    0.925000    2.595000
Br     -1.226000   -1.885000    1.560000
67
INT16_Cl
C       3.183000   -0.353000    0.439000
C       2.504000   -1.449000    1.016000
C       1.521000   -0.920000    1.900000
C       1.603000    0.544000    1.910000
C       2.627000    0.900000    0.988000
Ir      0.877000    0.103000   -0.081000
O      -0.866000   -0.478000    0.871000
C      -1.910000    0.175000    0.452000
N      -3.079000   -0.456000    0.472000
C      -3.092000   -1.796000    1.136000
C       2.801000   -2.894000    0.823000
C       0.647000   -1.752000    2.764000
C       0.854000    1.446000    2.834000
C       3.227000    2.248000    0.786000
C       4.299000   -0.478000   -0.524000
C      -0.277000    1.757000   -0.277000
C       0.147000    3.045000   -0.595000
C      -0.753000    4.109000   -0.529000
C      -2.078000    3.908000   -0.139000
C      -2.519000    2.626000    0.153000
C      -1.631000    1.547000    0.053000
C      -4.192000   -0.203000   -0.503000
C       0.432000   -1.964000   -2.040000
O       1.530000   -2.374000   -1.697000
H      -3.532000    2.460000    0.494000
H      -2.759000    4.749000   -0.056000
H      -0.408000    5.110000   -0.772000
H       1.170000    3.224000   -0.903000
H      -2.339000   -1.729000    1.923000
H      -4.568000   -1.217000   -0.670000
H       0.167000   -2.543000    2.184000
H       1.274000   -2.230000    3.526000
H      -0.120000   -1.162000    3.262000
H       1.326000    1.453000    3.821000
H       0.831000    2.466000    2.449000
H      -0.179000    1.110000    2.944000
H       4.165000    2.314000    1.348000
H       3.447000    2.420000   -0.270000
H       2.561000    3.037000    1.137000
H       5.127000   -1.011000   -0.040000
H       3.970000   -1.071000   -1.384000
H       4.656000    0.488000   -0.877000
H       1.884000   -3.480000    0.760000
H       3.388000   -3.260000    1.675000
H       3.358000   -3.064000   -0.096000
C      -4.428000   -2.086000    1.810000
H      -5.250000   -2.207000    1.099000
H      -4.339000   -3.026000    2.360000
H      -4.694000   -1.303000    2.525000
C      -2.659000   -2.885000    0.155000
H      -2.565000   -3.839000    0.680000
H      -3.393000   -3.024000   -0.646000
H      -1.698000   -2.626000   -0.293000
C      -3.703000    0.287000   -1.864000
H      -3.468000    1.352000   -1.874000
H      -2.814000   -0.263000   -2.184000
H      -4.501000    0.120000   -2.593000
C      -5.362000    0.608000    0.051000
H      -5.614000    0.321000    1.073000
H      -5.172000    1.683000    0.028000
H      -6.239000    0.430000   -0.577000
C      -0.378000   -2.581000   -3.153000
H      -1.437000   -2.630000   -2.890000
H      -0.284000   -1.946000   -4.039000
H       0.007000   -3.575000   -3.383000
O      -0.173000   -0.919000   -1.501000
Cl      1.940000    0.872000   -2.003000
67
INT17
C      -3.159000   -0.779000   -0.149000
C      -3.244000    0.376000    0.713000
C      -2.384000    0.153000    1.854000
C      -1.812000   -1.187000    1.728000
C      -2.301000   -1.759000    0.516000
Ir     -1.220000    0.061000    0.084000
O       0.638000    0.724000    0.928000
C       1.811000    0.352000    0.627000
N       2.766000    1.249000    0.415000
C       2.373000    2.689000    0.488000
C      -4.055000    1.599000    0.466000
C      -2.175000    1.101000    2.984000
C      -0.876000   -1.823000    2.701000
C      -2.015000   -3.134000    0.015000
C      -3.929000   -0.997000   -1.409000
I       0.364000   -1.029000   -1.914000
C       1.522000   -1.936000   -0.407000
C       1.671000   -3.319000   -0.389000
C       2.351000   -3.911000    0.676000
C       2.858000   -3.125000    1.709000
C       2.717000   -1.740000    1.666000
C       2.071000   -1.122000    0.592000
C       4.146000    0.962000   -0.070000
C      -1.118000    2.931000   -0.550000
C      -1.137000    4.050000   -1.568000
O      -1.220000    3.145000    0.653000
H       3.096000   -1.127000    2.477000
H       3.364000   -3.589000    2.549000
H       2.471000   -4.990000    0.698000
H       1.257000   -3.929000   -1.184000
H       1.377000    2.695000    0.933000
H       4.501000    1.949000   -0.375000
H      -2.071000    2.118000    2.604000
H      -3.025000    1.051000    3.673000
H      -1.269000    0.853000    3.539000
H      -1.432000   -2.270000    3.532000
H      -0.280000   -2.604000    2.223000
H      -0.185000   -1.082000    3.107000
H      -2.777000   -3.824000    0.394000
H      -2.035000   -3.177000   -1.076000
H      -1.039000   -3.487000    0.353000
H      -4.913000   -1.423000   -1.183000
H      -4.078000   -0.057000   -1.944000
H      -3.408000   -1.685000   -2.078000
H      -3.566000    2.479000    0.883000
H      -5.038000    1.479000    0.935000
H      -4.206000    1.764000   -0.603000
H      -2.174000    4.208000   -1.884000
H      -0.777000    4.973000   -1.112000
C       3.311000    3.475000    1.397000
H       4.328000    3.557000    0.999000
H       2.922000    4.491000    1.504000
H       3.361000    3.029000    2.394000
C       2.257000    3.260000   -0.922000
H       1.870000    4.281000   -0.866000
H       3.220000    3.301000   -1.442000
H       1.557000    2.663000   -1.514000
C       4.179000    0.089000   -1.323000
H       3.988000   -0.964000   -1.103000
H       3.450000    0.436000   -2.060000
H       5.174000    0.154000   -1.771000
C       5.092000    0.472000    1.024000
H       4.975000    1.054000    1.941000
H       4.938000   -0.585000    1.249000
H       6.124000    0.586000    0.680000
H      -0.552000    3.802000   -2.455000
O      -1.021000    1.741000   -1.100000
67
TS8
C      -0.022000    0.210000    0.000000
C       0.812000   -0.877000   -0.491000
C       0.149000   -1.445000   -1.630000
C      -1.187000    0.288000   -0.844000
C      -1.046000   -0.677000   -1.907000
Ir      0.662000    0.688000   -1.987000
C      -1.355000    4.337000   -3.220000
H      -1.298000    4.831000   -2.247000
H      -2.324000    4.517000   -3.686000
I       1.364000    0.965000   -4.603000
C      -1.120000    2.848000   -3.085000
O      -1.794000    2.013000   -3.669000
C      -2.049000   -0.992000   -2.963000
H      -2.779000   -1.714000   -2.579000
H      -2.557000   -0.086000   -3.288000
H      -1.564000   -1.426000   -3.839000
C       0.477000   -2.726000   -2.314000
H       1.482000   -3.076000   -2.088000
H      -0.234000   -3.479000   -1.955000
H       0.351000   -2.654000   -3.396000
C       2.079000   -1.352000    0.137000
H       2.645000   -0.513000    0.547000
H       1.859000   -2.049000    0.954000
H       2.715000   -1.856000   -0.592000
C       0.257000    1.055000    1.195000
H      -0.201000    2.040000    1.093000
H      -0.146000    0.577000    2.094000
H       1.331000    1.195000    1.330000
C      -2.326000    1.222000   -0.644000
H      -2.902000    1.344000   -1.560000
H      -2.974000    0.813000    0.140000
H      -1.977000    2.204000   -0.320000
C       4.261000   -1.945000   -3.027000
C       3.040000   -1.359000   -3.345000
C       2.719000   -0.070000   -2.909000
C       3.722000    0.681000   -2.259000
C       4.939000    0.089000   -1.928000
C       5.219000   -1.230000   -2.293000
H       4.461000   -2.950000   -3.379000
H       2.348000   -1.908000   -3.969000
H       5.681000    0.629000   -1.350000
C       3.309000    2.010000   -1.774000
O       2.130000    2.060000   -1.290000
N       4.066000    3.099000   -1.806000
C       5.351000    3.160000   -2.546000
C       6.519000    3.431000   -1.602000
H       6.553000    2.703000   -0.786000
H       7.460000    3.370000   -2.155000
H       6.464000    4.430000   -1.160000
C       3.566000    4.368000   -1.201000
H       4.400000    5.064000   -1.319000
C       3.317000    4.217000    0.298000
H       3.139000    5.206000    0.731000
H       2.442000    3.596000    0.494000
H       4.186000    3.780000    0.797000
C       2.367000    4.933000   -1.962000
H       2.116000    5.915000   -1.550000
H       2.604000    5.063000   -3.021000
H       1.499000    4.278000   -1.877000
H       5.487000    2.177000   -2.998000
C       5.270000    4.166000   -3.694000
H       4.432000    3.934000   -4.356000
H       5.164000    5.197000   -3.343000
H       6.193000    4.114000   -4.278000
O      -0.106000    2.589000   -2.281000
H      -0.567000    4.760000   -3.850000
H       6.147000   -1.687000   -2.017000










