6
acetonitrile
C       0.000000    0.000000    0.278000
C       0.000000    0.000000   -1.178000
H       0.000000    1.026000   -1.556000
H       0.889000   -0.513000   -1.556000
H      -0.889000   -0.513000   -1.556000
N       0.000000    0.000000    1.438000

17
acetophenone
C       1.960000   -1.138000    0.000000
C       0.573000   -1.218000    0.000000
C      -0.206000   -0.053000    0.000000
C       0.431000    1.194000   -0.000000
C       1.821000    1.274000   -0.000000
C       2.587000    0.110000   -0.000000
H       2.556000   -2.046000    0.000000
H       0.061000   -2.175000    0.000000
H      -0.153000    2.110000   -0.000000
H       2.308000    2.246000   -0.000000
H       3.672000    0.173000   -0.000000
C      -2.551000    1.047000    0.000000
H      -3.600000    0.753000    0.000000
H      -2.344000    1.662000    0.883000
H      -2.344000    1.662000   -0.883000
C      -1.695000   -0.202000    0.000000
O      -2.210000   -1.308000   -0.000000

14
benzaldehyde
C      -1.320000   -1.331000    0.000000
C       0.049000   -1.097000    0.000000
C       0.532000    0.218000    0.000000
C      -0.363000    1.292000    0.000000
C      -1.735000    1.057000    0.000000
C      -2.211000   -0.254000    0.000000
H      -1.699000   -2.349000    0.000000
H       0.768000   -1.911000    0.000000
H       0.020000    2.311000    0.000000
H      -2.432000    1.890000    0.000000
H      -3.282000   -0.440000    0.000000
C       1.989000    0.471000    0.000000
O       2.838000   -0.397000    0.000000
H       2.272000    1.548000    0.000000

21
silane
Si      1.640000   -0.451000    0.000000
H       1.870000   -1.927000    0.000000
C      -0.223000   -0.183000    0.000000
C      -0.760000    1.115000   -0.000000
C      -1.119000   -1.262000    0.000000
C      -2.137000    1.328000   -0.000000
H      -0.096000    1.978000   -0.000000
C      -2.498000   -1.057000    0.000000
H      -0.735000   -2.280000    0.000000
C      -3.009000    0.240000   -0.000000
H      -2.530000    2.341000   -0.000000
H      -3.174000   -1.908000    0.000000
H      -4.083000    0.403000   -0.000000
C       2.407000    0.313000   -1.543000
H       3.493000    0.172000   -1.558000
H       1.991000   -0.133000   -2.452000
H       2.207000    1.390000   -1.578000
C       2.407000    0.313000    1.543000
H       1.991000   -0.132000    2.452000
H       3.493000    0.173000    1.558000
H       2.207000    1.390000    1.578000

34
1b
B       2.580000    1.987000   -0.001000
C       1.798000    0.634000    0.000000
C       0.523000    0.511000   -0.566000
C       2.328000   -0.532000    0.568000
C      -0.183000   -0.685000   -0.583000
C       1.644000   -1.740000    0.587000
C       0.382000   -1.815000    0.003000
C       1.810000    3.334000    0.185000
C       0.705000    3.449000    1.038000
C       2.182000    4.504000   -0.491000
C       0.014000    4.639000    1.222000
C       1.504000    5.707000   -0.346000
C       0.416000    5.773000    0.521000
C       4.132000    1.993000   -0.186000
C       4.959000    2.902000    0.486000
C       4.784000    1.090000   -1.036000
C       6.340000    2.916000    0.341000
C       6.160000    1.086000   -1.221000
C       6.942000    2.003000   -0.522000
F      -0.282000   -2.964000    0.004000
F       0.284000    2.393000    1.742000
F      -1.022000    4.708000    2.056000
F      -0.238000    6.917000    0.678000
F       1.881000    6.791000   -1.021000
F       3.213000    4.492000   -1.343000
F      -0.060000    1.563000   -1.150000
F      -1.386000   -0.762000   -1.148000
F       2.178000   -2.821000    1.153000
F       3.532000   -0.511000    1.151000
F       4.434000    3.792000    1.335000
F       7.091000    3.787000    1.014000
F       8.259000    2.008000   -0.680000
F       6.737000    0.220000   -2.052000
F       4.080000    0.196000   -1.738000

34
1g
C      -0.221000   -0.692000    0.000000
C      -1.531000   -0.768000   -0.459000
C       0.359000   -1.874000    0.446000
C      -2.247000   -1.959000   -0.482000
C      -0.318000   -3.088000    0.442000
C      -1.630000   -3.122000   -0.026000
C      -0.203000    2.654000    0.259000
C      -1.374000    2.723000    1.004000
C       0.253000    3.839000   -0.307000
C      -2.074000    3.908000    1.190000
C      -0.414000    5.048000   -0.149000
C      -1.585000    5.075000    0.606000
C       2.676000    0.991000   -0.202000
C       3.473000    1.967000    0.386000
C       3.325000    0.020000   -0.956000
C       4.855000    1.991000    0.242000
C       4.703000    0.004000   -1.128000
C       5.467000    0.999000   -0.522000
F      -2.297000   -4.271000   -0.039000
F      -1.853000    1.617000    1.596000
F      -3.190000    3.949000    1.916000
F      -2.239000    6.220000    0.770000
F       0.039000    6.169000   -0.709000
F       1.365000    3.835000   -1.059000
F      -2.139000    0.334000   -0.925000
F      -3.499000   -2.006000   -0.935000
F       0.258000   -4.205000    0.883000
F       1.614000   -1.863000    0.924000
F       2.909000    2.919000    1.146000
F       5.596000    2.932000    0.823000
F       6.787000    1.003000   -0.673000
F       5.300000   -0.934000   -1.863000
F       2.609000   -0.936000   -1.569000
Ga      0.751000    0.984000    0.019000

34
1a
C       1.158000   -2.696000   -0.018000
C      -0.147000   -2.781000   -0.496000
C       1.729000   -3.879000    0.445000
C      -0.865000   -3.971000   -0.519000
C       1.052000   -5.093000    0.442000
C      -0.254000   -5.131000   -0.045000
C       1.177000    0.670000    0.241000
C       0.015000    0.748000    1.005000
C       1.618000    1.856000   -0.341000
C      -0.686000    1.934000    1.191000
C       0.952000    3.066000   -0.184000
C      -0.208000    3.097000    0.589000
C       4.072000   -1.003000   -0.222000
C       4.876000   -0.039000    0.383000
C       4.725000   -1.961000   -0.993000
C       6.258000   -0.014000    0.240000
C       6.104000   -1.978000   -1.165000
C       6.869000   -0.994000   -0.541000
F      -0.920000   -6.280000   -0.057000
F      -0.456000   -0.353000    1.613000
F      -1.792000    1.978000    1.933000
F      -0.861000    4.242000    0.754000
F       1.395000    4.183000   -0.759000
F       2.720000    1.850000   -1.109000
F      -0.752000   -1.683000   -0.978000
F      -2.110000   -4.022000   -0.988000
F       1.622000   -6.207000    0.898000
F       2.978000   -3.866000    0.939000
F       4.315000    0.903000    1.158000
F       7.001000    0.917000    0.837000
F       8.189000   -0.990000   -0.692000
F       6.699000   -2.904000   -1.915000
F       4.009000   -2.908000   -1.623000
Al      2.136000   -1.009000    0.000000

48
2b
B      -0.687000    0.019000    0.518000
C      -0.959000   -1.528000    0.455000
C      -2.221000   -2.067000    0.737000
C       0.021000   -2.461000    0.099000
C      -2.501000   -3.426000    0.659000
C      -0.225000   -3.822000   -0.015000
C      -1.497000   -4.309000    0.274000
C      -1.830000    1.015000    0.135000
C      -2.032000    2.217000    0.822000
C      -2.704000    0.767000   -0.931000
C      -3.026000    3.125000    0.482000
C      -3.697000    1.661000   -1.312000
C      -3.859000    2.845000   -0.597000
C       0.697000    0.557000    1.017000
C       1.490000   -0.136000    1.941000
C       1.253000    1.745000    0.524000
C       2.758000    0.282000    2.323000
C       2.526000    2.182000    0.868000
C       3.285000    1.445000    1.768000
F       0.594000    2.502000   -0.356000
F       3.037000    3.283000    0.310000
F       4.507000    1.848000    2.098000
F       3.472000   -0.416000    3.204000
F       1.037000   -1.257000    2.514000
F      -1.262000    2.531000    1.871000
F      -3.189000    4.254000    1.173000
F      -4.812000    3.704000   -0.942000
F      -4.499000    1.394000   -2.342000
F      -2.608000   -0.359000   -1.641000
F      -3.226000   -1.276000    1.125000
F      -3.716000   -3.890000    0.948000
F      -1.749000   -5.609000    0.185000
F       0.742000   -4.662000   -0.385000
F       1.272000   -2.065000   -0.180000
C       4.332000    1.357000   -1.991000
C       2.977000    1.082000   -2.119000
C       2.552000   -0.229000   -2.375000
C       3.492000   -1.256000   -2.518000
C       4.849000   -0.978000   -2.388000
C       5.267000    0.327000   -2.122000
H       4.659000    2.369000   -1.775000
H       2.230000    1.862000   -2.017000
H       3.153000   -2.271000   -2.708000
H       5.580000   -1.775000   -2.487000
H       6.326000    0.542000   -2.016000
C       1.116000   -0.544000   -2.433000
O       0.231000    0.227000   -2.106000
H       0.871000   -1.570000   -2.783000

48
ts1b
B      -1.347000   -0.654000   -0.026000
C      -1.424000   -2.095000   -0.643000
C      -0.276000   -2.783000   -1.054000
C      -2.626000   -2.795000   -0.787000
C      -0.308000   -4.075000   -1.565000
C      -2.698000   -4.092000   -1.275000
C      -1.528000   -4.735000   -1.670000
C      -0.102000   -0.261000    0.838000
C       0.501000    0.997000    0.747000
C       0.471000   -1.150000    1.756000
C       1.595000    1.369000    1.518000
C       1.552000   -0.805000    2.558000
C       2.119000    0.460000    2.433000
C      -2.456000    0.413000   -0.336000
C      -3.209000    0.406000   -1.516000
C      -2.802000    1.409000    0.589000
C      -4.257000    1.287000   -1.754000
C      -3.863000    2.284000    0.403000
C      -4.591000    2.226000   -0.782000
F      -2.133000    1.532000    1.739000
F      -4.180000    3.180000    1.336000
F      -5.600000    3.065000   -0.985000
F      -4.944000    1.240000   -2.895000
F      -2.937000   -0.470000   -2.490000
F       0.039000    1.905000   -0.122000
F       2.144000    2.578000    1.392000
F       3.161000    0.800000    3.185000
F       2.058000   -1.674000    3.434000
F      -0.018000   -2.381000    1.905000
F       0.926000   -2.199000   -0.990000
F       0.812000   -4.684000   -1.954000
F      -1.579000   -5.973000   -2.150000
F      -3.869000   -4.720000   -1.378000
F      -3.790000   -2.226000   -0.443000
C      -4.233000    1.618000    4.888000
C      -3.663000    0.642000    4.083000
C      -4.473000   -0.104000    3.216000
C      -5.852000    0.133000    3.163000
C      -6.420000    1.116000    3.966000
C      -5.609000    1.857000    4.827000
H      -3.611000    2.202000    5.559000
H      -2.597000    0.443000    4.093000
H      -6.472000   -0.449000    2.484000
H      -7.488000    1.308000    3.924000
H      -6.051000    2.626000    5.454000
C      -3.879000   -1.104000    2.319000
O      -2.681000   -1.318000    2.222000
H      -4.598000   -1.657000    1.683000

48
3b
B      -0.119000   -0.030000   -0.153000
C       0.282000    1.192000   -1.141000
C      -0.623000    1.946000   -1.885000
C       1.619000    1.557000   -1.293000
C      -0.234000    3.004000   -2.706000
C       2.053000    2.605000   -2.093000
C       1.111000    3.338000   -2.807000
C      -1.681000   -0.062000    0.281000
C      -2.571000   -1.080000   -0.058000
C      -2.233000    0.980000    1.028000
C      -3.907000   -1.089000    0.340000
C      -3.556000    1.009000    1.451000
C      -4.402000   -0.040000    1.104000
C       0.487000   -1.474000   -0.574000
C       0.936000   -1.802000   -1.853000
C       0.521000   -2.521000    0.348000
C       1.402000   -3.071000   -2.192000
C       0.985000   -3.798000    0.059000
C       1.429000   -4.074000   -1.231000
F       0.089000   -2.306000    1.609000
F       1.006000   -4.751000    0.993000
F       1.879000   -5.289000   -1.539000
F       1.820000   -3.331000   -3.432000
F       0.921000   -0.900000   -2.844000
F      -2.181000   -2.119000   -0.813000
F      -4.712000   -2.095000   -0.009000
F      -5.675000   -0.033000    1.495000
F      -4.023000    2.032000    2.171000
F      -1.483000    2.050000    1.359000
F      -1.935000    1.676000   -1.861000
F      -1.142000    3.695000   -3.397000
F       1.497000    4.347000   -3.587000
F       3.351000    2.905000   -2.190000
F       2.581000    0.855000   -0.650000
C       1.840000    2.125000    4.811000
C       1.367000    1.597000    3.621000
C       2.107000    0.589000    2.973000
C       3.312000    0.121000    3.522000
C       3.777000    0.658000    4.715000
C       3.041000    1.657000    5.355000
H       1.279000    2.902000    5.321000
H       0.439000    1.937000    3.172000
H       3.873000   -0.657000    3.011000
H       4.707000    0.303000    5.148000
H       3.406000    2.076000    6.289000
C       1.635000    0.025000    1.736000
O       0.573000    0.420000    1.225000
H       2.220000   -0.756000    1.237000

48
3g
C      -0.606000    0.703000    1.591000
C      -1.153000    0.009000    2.660000
C      -0.697000    2.086000    1.648000
C      -1.769000    0.644000    3.734000
C      -1.309000    2.771000    2.691000
C      -1.845000    2.034000    3.745000
C       2.061000    0.586000   -0.351000
C       2.440000    1.275000   -1.491000
C       3.045000    0.382000    0.603000
C       3.735000    1.745000   -1.682000
C       4.352000    0.832000    0.464000
C       4.693000    1.521000   -0.697000
C      -0.019000   -2.055000   -0.173000
C       0.985000   -2.998000   -0.319000
C      -1.319000   -2.535000   -0.153000
C       0.721000   -4.359000   -0.452000
C      -1.639000   -3.880000   -0.280000
C      -0.600000   -4.797000   -0.430000
F      -2.347000   -1.666000   -0.005000
F      -2.904000   -4.304000   -0.263000
F      -0.873000   -6.094000   -0.556000
F       1.706000   -5.246000   -0.596000
F       2.273000   -2.620000   -0.343000
F       1.556000    1.516000   -2.477000
F       4.073000    2.407000   -2.792000
F       5.937000    1.967000   -0.865000
F       5.271000    0.618000    1.407000
F       2.723000   -0.288000    1.731000
F      -1.101000   -1.332000    2.695000
F      -2.287000   -0.052000    4.748000
F      -2.436000    2.661000    4.761000
F      -1.392000    4.103000    2.700000
F      -0.207000    2.822000    0.628000
C      -2.877000    2.030000   -4.771000
C      -2.144000    1.549000   -3.699000
C      -2.759000    1.432000   -2.439000
C      -4.102000    1.801000   -2.263000
C      -4.831000    2.278000   -3.344000
C      -4.218000    2.391000   -4.594000
H      -2.413000    2.130000   -5.747000
H      -1.099000    1.271000   -3.798000
H      -4.563000    1.708000   -1.283000
H      -5.871000    2.563000   -3.220000
H      -4.788000    2.767000   -5.438000
C      -2.008000    0.936000   -1.311000
O      -0.837000    0.547000   -1.420000
H      -2.497000    0.918000   -0.326000
Ga      0.296000   -0.144000    0.067000

48
3a
C      -0.958000   -1.212000   -1.226000
C      -1.151000   -2.517000   -0.791000
C      -1.582000   -0.880000   -2.423000
C      -1.918000   -3.453000   -1.475000
C      -2.358000   -1.776000   -3.153000
C      -2.525000   -3.071000   -2.669000
C       2.107000   -0.209000   -0.258000
C       2.930000    0.103000    0.818000
C       2.740000   -0.768000   -1.362000
C       4.302000   -0.126000    0.820000
C       4.108000   -1.017000   -1.413000
C       4.890000   -0.694000   -0.307000
C      -0.486000    1.968000   -0.344000
C       0.260000    3.026000   -0.848000
C      -1.763000    2.285000    0.098000
C      -0.225000    4.330000   -0.915000
C      -2.298000    3.567000    0.057000
C      -1.512000    4.596000   -0.456000
F      -2.558000    1.303000    0.594000
F      -3.533000    3.824000    0.496000
F      -1.995000    5.837000   -0.509000
F       0.520000    5.322000   -1.407000
F       1.504000    2.811000   -1.308000
F       2.407000    0.672000    1.926000
F       5.057000    0.186000    1.877000
F       6.201000   -0.923000   -0.329000
F       4.677000   -1.556000   -2.494000
F       2.017000   -1.082000   -2.454000
F      -0.575000   -2.929000    0.365000
F      -2.082000   -4.694000   -1.010000
F      -3.266000   -3.946000   -3.347000
F      -2.940000   -1.418000   -4.299000
F      -1.439000    0.357000   -2.929000
C      -0.201000   -0.947000    5.719000
C      -0.149000   -0.715000    4.354000
C      -1.270000   -1.025000    3.560000
C      -2.430000   -1.567000    4.138000
C      -2.472000   -1.795000    5.507000
C      -1.360000   -1.484000    6.292000
H       0.655000   -0.714000    6.344000
H       0.735000   -0.303000    3.876000
H      -3.286000   -1.804000    3.512000
H      -3.363000   -2.212000    5.965000
H      -1.394000   -1.663000    7.363000
C      -1.233000   -0.794000    2.139000
O      -0.237000   -0.295000    1.588000
H      -2.108000   -1.065000    1.535000
Al      0.157000    0.100000   -0.233000

55
4b
C       2.230000   -0.349000   -0.107000
C       3.309000    0.404000   -0.581000
C       2.515000   -1.230000    0.938000
C       4.595000    0.286000   -0.066000
C       3.780000   -1.362000    1.493000
C       4.828000   -0.599000    0.982000
C      -0.161000   -1.299000   -1.052000
C       0.298000   -2.619000   -1.211000
C      -1.552000   -1.132000   -1.190000
C      -0.547000   -3.694000   -1.449000
C      -2.423000   -2.184000   -1.434000
C      -1.917000   -3.473000   -1.553000
C       0.353000    1.371000   -0.847000
C       0.560000    2.284000    0.188000
C      -0.219000    1.878000   -2.016000
C       0.184000    3.619000    0.098000
C      -0.576000    3.212000   -2.157000
C      -0.381000    4.083000   -1.086000
F       6.047000   -0.719000    1.494000
F       1.602000   -2.900000   -1.157000
F      -0.062000   -4.927000   -1.584000
F      -2.739000   -4.492000   -1.766000
F      -3.734000   -1.975000   -1.534000
F      -2.120000    0.067000   -1.062000
F       3.136000    1.263000   -1.593000
F       5.599000    1.009000   -0.561000
F       4.001000   -2.203000    2.502000
F       1.537000   -1.975000    1.468000
F       1.097000    1.875000    1.346000
F       0.336000    4.445000    1.131000
F      -0.750000    5.354000   -1.191000
F      -1.108000    3.665000   -3.291000
F      -0.424000    1.065000   -3.059000
B       0.788000   -0.125000   -0.687000
Si     -2.543000    1.805000    2.209000
H      -1.143000    2.210000    2.515000
C      -2.547000   -0.068000    2.012000
C      -3.734000   -0.741000    1.678000
C      -1.394000   -0.839000    2.219000
C      -3.776000   -2.129000    1.573000
H      -4.645000   -0.175000    1.494000
C      -1.430000   -2.232000    2.122000
H      -0.452000   -0.350000    2.457000
C      -2.621000   -2.878000    1.804000
H      -4.704000   -2.626000    1.306000
H      -0.527000   -2.809000    2.289000
H      -2.650000   -3.961000    1.725000
C      -3.126000    2.643000    0.626000
H      -3.052000    3.732000    0.707000
H      -2.532000    2.317000   -0.230000
H      -4.171000    2.391000    0.419000
C      -3.668000    2.294000    3.640000
H      -3.333000    1.839000    4.577000
H      -3.687000    3.380000    3.773000
H      -4.694000    1.959000    3.453000

55
ts2b
C      -2.029000   -2.527000   -0.308000
C      -3.309000   -2.442000   -0.871000
C      -1.651000   -1.444000    0.494000
C      -4.161000   -1.365000   -0.660000
C      -2.481000   -0.360000    0.745000
C      -3.744000   -0.320000    0.159000
C       0.425000   -3.651000   -0.727000
C       1.026000   -2.473000   -1.199000
C       1.320000   -4.693000   -0.426000
C       2.399000   -2.318000   -1.331000
C       2.695000   -4.582000   -0.568000
C       3.238000   -3.379000   -1.005000
C      -1.811000   -5.191000   -0.568000
C      -2.844000   -5.522000    0.318000
C      -1.425000   -6.204000   -1.454000
C      -3.411000   -6.789000    0.374000
C      -1.989000   -7.472000   -1.447000
C      -2.983000   -7.767000   -0.517000
F      -4.546000    0.714000    0.379000
F       0.280000   -1.429000   -1.574000
F       2.919000   -1.173000   -1.772000
F       4.553000   -3.245000   -1.112000
F       3.496000   -5.604000   -0.279000
F       0.881000   -5.864000    0.040000
F      -3.760000   -3.414000   -1.672000
F      -5.364000   -1.323000   -1.229000
F      -2.081000    0.639000    1.531000
F      -0.448000   -1.421000    1.081000
F      -3.306000   -4.622000    1.192000
F      -4.349000   -7.076000    1.277000
F      -3.522000   -8.979000   -0.483000
F      -1.594000   -8.403000   -2.314000
F      -0.477000   -5.967000   -2.368000
B      -1.120000   -3.784000   -0.544000
Si     -0.441000   -5.658000    3.361000
H      -1.493000   -4.717000    2.881000
C       1.198000   -4.823000    2.963000
C       2.414000   -5.521000    2.905000
C       1.226000   -3.439000    2.730000
C       3.612000   -4.861000    2.635000
H       2.432000   -6.597000    3.062000
C       2.418000   -2.773000    2.449000
H       0.300000   -2.872000    2.751000
C       3.616000   -3.485000    2.405000
H       4.540000   -5.422000    2.583000
H       2.407000   -1.704000    2.257000
H       4.547000   -2.974000    2.178000
C      -0.629000   -7.318000    2.491000
H      -1.604000   -7.759000    2.723000
H      -0.548000   -7.212000    1.407000
H       0.141000   -8.024000    2.819000
C      -0.622000   -5.892000    5.222000
H      -0.537000   -4.936000    5.748000
H      -1.591000   -6.337000    5.472000
H       0.163000   -6.555000    5.604000

55
5b
C       1.345000   -1.388000   -0.335000
C       2.644000   -1.483000   -0.839000
C       0.839000   -2.564000    0.217000
C       3.395000   -2.655000   -0.781000
C       1.555000   -3.747000    0.313000
C       2.850000   -3.792000   -0.196000
C      -0.950000   -0.001000   -0.996000
C      -1.507000   -1.041000   -1.743000
C      -1.806000    1.078000   -0.755000
C      -2.825000   -1.028000   -2.194000
C      -3.120000    1.136000   -1.195000
C      -3.638000    0.063000   -1.911000
C       1.364000    1.313000   -0.318000
C       2.305000    1.533000    0.687000
C       1.266000    2.319000   -1.278000
C       3.070000    2.686000    0.785000
C       2.028000    3.483000   -1.231000
C       2.932000    3.670000   -0.191000
F       3.557000   -4.917000   -0.128000
F      -0.784000   -2.119000   -2.073000
F      -3.313000   -2.055000   -2.893000
F      -4.902000    0.083000   -2.325000
F      -3.890000    2.189000   -0.919000
F      -1.376000    2.118000   -0.018000
F       3.232000   -0.433000   -1.427000
F       4.631000   -2.694000   -1.281000
F       1.016000   -4.831000    0.874000
F      -0.415000   -2.577000    0.709000
F       2.483000    0.604000    1.648000
F       3.929000    2.855000    1.792000
F       3.661000    4.781000   -0.127000
F       1.900000    4.419000   -2.173000
F       0.422000    2.194000   -2.310000
B       0.503000   -0.031000   -0.348000
Si     -0.592000    0.120000    2.513000
H       0.070000   -0.043000    1.106000
C      -2.420000    0.024000    2.159000
C      -3.218000    1.177000    2.250000
C      -3.016000   -1.163000    1.700000
C      -4.563000    1.149000    1.889000
H      -2.783000    2.115000    2.583000
C      -4.358000   -1.190000    1.328000
H      -2.429000   -2.070000    1.611000
C      -5.132000   -0.033000    1.418000
H      -5.160000    2.053000    1.954000
H      -4.798000   -2.112000    0.959000
H      -6.174000   -0.052000    1.115000
C      -0.046000    1.808000    3.099000
H       1.027000    1.806000    3.304000
H      -0.250000    2.561000    2.333000
H      -0.574000    2.092000    4.015000
C       0.117000   -1.299000    3.501000
H      -0.259000   -2.260000    3.145000
H       1.207000   -1.301000    3.413000
H      -0.144000   -1.190000    4.559000

55
4g
C      -2.206000   -0.046000    0.284000
C      -2.810000    0.227000   -0.934000
C      -3.047000   -0.441000    1.308000
C      -4.180000    0.160000   -1.147000
C      -4.427000   -0.531000    1.151000
C      -4.993000   -0.225000   -0.083000
C       0.532000    1.772000   -0.391000
C      -0.233000    2.928000   -0.402000
C       1.853000    1.897000   -0.791000
C       0.272000    4.160000   -0.801000
C       2.404000    3.105000   -1.199000
C       1.601000    4.242000   -1.209000
C       0.399000   -1.578000   -0.642000
C       0.153000   -2.806000   -0.048000
C       1.002000   -1.605000   -1.893000
C       0.560000   -4.014000   -0.601000
C       1.426000   -2.788000   -2.492000
C       1.204000   -3.997000   -1.836000
F      -6.312000   -0.307000   -0.248000
F      -1.506000    2.896000    0.027000
F      -0.487000    5.258000   -0.794000
F       2.108000    5.412000   -1.592000
F       3.685000    3.196000   -1.565000
F       2.675000    0.833000   -0.752000
F      -2.020000    0.577000   -1.975000
F      -4.721000    0.442000   -2.332000
F      -5.212000   -0.909000    2.162000
F      -2.553000   -0.764000    2.523000
F      -0.495000   -2.855000    1.135000
F       0.336000   -5.174000    0.017000
F       1.600000   -5.137000   -2.394000
F       2.017000   -2.786000   -3.686000
F       1.208000   -0.468000   -2.574000
Ga     -0.246000    0.081000    0.169000
Si      2.827000   -1.659000    2.125000
H       1.854000   -2.780000    2.196000
C       1.819000   -0.054000    2.256000
C       2.487000    1.178000    2.281000
C       0.420000   -0.048000    2.483000
C       1.808000    2.366000    2.545000
H       3.556000    1.217000    2.086000
C      -0.255000    1.153000    2.784000
H      -0.120000   -0.989000    2.570000
C       0.438000    2.357000    2.812000
H       2.351000    3.307000    2.547000
H      -1.319000    1.123000    2.986000
H      -0.087000    3.282000    3.025000
C       3.829000   -1.718000    0.541000
H       4.487000   -2.593000    0.543000
H       3.182000   -1.769000   -0.336000
H       4.451000   -0.824000    0.440000
C       3.968000   -1.705000    3.623000
H       3.403000   -1.655000    4.558000
H       4.558000   -2.627000    3.628000
H       4.666000   -0.861000    3.605000

55
ts2g
C      -1.955000   -0.795000    0.105000
C      -3.288000   -0.771000   -0.295000
C      -1.473000    0.355000    0.720000
C      -4.121000    0.320000   -0.077000
C      -2.268000    1.469000    0.960000
C      -3.602000    1.446000    0.558000
C       1.021000   -2.213000   -0.671000
C       1.561000   -1.032000   -1.164000
C       1.897000   -3.274000   -0.481000
C       2.916000   -0.887000   -1.437000
C       3.257000   -3.174000   -0.740000
C       3.765000   -1.969000   -1.216000
C      -1.742000   -4.092000   -0.425000
C      -2.872000   -4.432000    0.310000
C      -1.253000   -5.058000   -1.298000
C      -3.465000   -5.686000    0.234000
C      -1.817000   -6.323000   -1.411000
C      -2.928000   -6.636000   -0.632000
F      -4.378000    2.502000    0.775000
F       0.765000    0.021000   -1.412000
F       3.411000    0.259000   -1.905000
F       5.069000   -1.846000   -1.451000
F       4.083000   -4.194000   -0.507000
F       1.448000   -4.443000    0.001000
F      -3.814000   -1.821000   -0.945000
F      -5.392000    0.312000   -0.475000
F      -1.777000    2.552000    1.562000
F      -0.193000    0.424000    1.121000
F      -3.420000   -3.550000    1.159000
F      -4.529000   -5.994000    0.976000
F      -3.483000   -7.840000   -0.721000
F      -1.325000   -7.228000   -2.256000
F      -0.208000   -4.779000   -2.093000
Ga     -0.863000   -2.365000   -0.246000
Si     -0.464000   -4.067000    3.245000
H      -1.488000   -3.198000    2.587000
C       1.163000   -3.194000    2.896000
C       2.393000   -3.864000    2.809000
C       1.150000   -1.811000    2.663000
C       3.565000   -3.176000    2.507000
H       2.437000   -4.940000    2.957000
C       2.318000   -1.116000    2.346000
H       0.215000   -1.260000    2.719000
C       3.528000   -1.799000    2.272000
H       4.505000   -3.714000    2.427000
H       2.273000   -0.049000    2.146000
H       4.440000   -1.268000    2.016000
C      -0.486000   -5.780000    2.469000
H      -1.475000   -6.238000    2.565000
H      -0.230000   -5.727000    1.408000
H       0.236000   -6.441000    2.960000
C      -0.848000   -4.153000    5.085000
H      -0.849000   -3.154000    5.532000
H      -1.830000   -4.606000    5.257000
H      -0.099000   -4.756000    5.608000

55
5g
C      -1.571000    1.681000   -0.260000
C      -2.764000    1.769000   -0.961000
C      -1.190000    2.799000    0.462000
C      -3.561000    2.908000   -0.944000
C      -1.949000    3.961000    0.515000
C      -3.145000    4.009000   -0.199000
C       1.314000    0.117000   -1.030000
C       1.859000    1.244000   -1.624000
C       2.154000   -0.975000   -0.872000
C       3.183000    1.298000   -2.045000
C       3.483000   -0.969000   -1.269000
C       3.996000    0.184000   -1.857000
C      -1.454000   -1.649000   -0.325000
C      -2.389000   -1.939000    0.655000
C      -1.245000   -2.621000   -1.292000
C      -3.077000   -3.144000    0.714000
C      -1.912000   -3.842000   -1.282000
C      -2.834000   -4.100000   -0.270000
F      -3.890000    5.111000   -0.168000
F       1.110000    2.346000   -1.799000
F       3.692000    2.400000   -2.600000
F       5.277000    0.227000   -2.219000
F       4.277000   -2.021000   -1.067000
F       1.694000   -2.084000   -0.257000
F      -3.183000    0.724000   -1.696000
F      -4.704000    2.967000   -1.627000
F      -1.556000    5.018000    1.227000
F      -0.033000    2.781000    1.162000
F      -2.634000   -1.035000    1.630000
F      -3.952000   -3.399000    1.689000
F      -3.481000   -5.262000   -0.241000
F      -1.690000   -4.761000   -2.222000
F      -0.370000   -2.399000   -2.286000
Si      0.646000   -0.336000    2.660000
H      -0.124000    0.065000    1.399000
C       2.438000   -0.074000    2.228000
C       3.355000   -1.135000    2.280000
C       2.886000    1.175000    1.766000
C       4.681000   -0.955000    1.891000
H       3.031000   -2.119000    2.610000
C       4.208000    1.355000    1.370000
H       2.191000    2.006000    1.683000
C       5.107000    0.290000    1.433000
H       5.374000   -1.790000    1.925000
H       4.535000    2.322000    0.998000
H       6.135000    0.427000    1.109000
C       0.208000   -2.129000    2.943000
H      -0.871000   -2.230000    3.086000
H       0.500000   -2.725000    2.074000
H       0.713000   -2.529000    3.828000
C      -0.054000    0.871000    3.903000
H       0.123000    1.897000    3.571000
H      -1.134000    0.724000    4.000000
H       0.407000    0.736000    4.886000
Ga     -0.494000    0.053000   -0.313000

55
4a
C      -2.502000   -0.128000    0.279000
C      -3.038000   -0.182000   -1.002000
C      -3.429000   -0.098000    1.311000
C      -4.399000   -0.200000   -1.279000
C      -4.805000   -0.114000    1.097000
C      -5.289000   -0.167000   -0.208000
C       0.326000    1.523000   -0.501000
C      -0.363000    2.731000   -0.537000
C       1.637000    1.571000   -0.956000
C       0.194000    3.920000   -0.996000
C       2.242000    2.730000   -1.429000
C       1.511000    3.915000   -1.447000
C       0.266000   -1.840000   -0.308000
C       0.316000   -2.952000    0.523000
C       0.821000   -2.011000   -1.573000
C       0.925000   -4.151000    0.173000
C       1.442000   -3.189000   -1.977000
C       1.493000   -4.264000   -1.094000
F      -6.600000   -0.184000   -0.430000
F      -1.626000    2.796000   -0.074000
F      -0.504000    5.057000   -1.000000
F       2.072000    5.038000   -1.888000
F       3.513000    2.726000   -1.844000
F       2.412000    0.469000   -0.915000
F      -2.183000   -0.208000   -2.050000
F      -4.859000   -0.248000   -2.529000
F      -5.661000   -0.081000    2.120000
F      -3.028000   -0.041000    2.601000
F      -0.222000   -2.882000    1.765000
F       0.967000   -5.183000    1.018000
F       2.078000   -5.401000   -1.461000
F       1.971000   -3.309000   -3.195000
F       0.773000   -1.011000   -2.468000
Al     -0.518000   -0.103000    0.241000
Si      4.083000    0.034000    1.931000
H       4.734000   -0.160000    3.261000
C       2.311000    0.632000    2.257000
C       1.960000    1.986000    2.372000
C       1.279000   -0.307000    2.385000
C       0.644000    2.395000    2.603000
H       2.728000    2.749000    2.268000
C      -0.058000    0.084000    2.584000
H       1.497000   -1.368000    2.337000
C      -0.372000    1.451000    2.707000
H       0.410000    3.452000    2.681000
H      -0.817000   -0.668000    2.784000
H      -1.402000    1.748000    2.870000
C       3.994000   -1.619000    1.036000
H       4.995000   -1.944000    0.737000
H       3.572000   -2.404000    1.672000
H       3.377000   -1.538000    0.137000
C       5.034000    1.338000    0.971000
H       5.090000    2.283000    1.520000
H       6.062000    1.001000    0.799000
H       4.574000    1.531000   -0.001000

55
ts2a
C      -1.960000   -0.716000   -0.004000
C      -3.294000   -0.661000   -0.403000
C      -1.470000    0.417000    0.642000
C      -4.114000    0.437000   -0.167000
C      -2.249000    1.538000    0.903000
C      -3.580000    1.542000    0.493000
C       1.016000   -2.192000   -0.762000
C       1.597000   -1.019000   -1.236000
C       1.883000   -3.251000   -0.507000
C       2.966000   -0.882000   -1.433000
C       3.256000   -3.164000   -0.695000
C       3.796000   -1.966000   -1.155000
C      -1.784000   -4.048000   -0.476000
C      -2.883000   -4.370000    0.317000
C      -1.305000   -5.063000   -1.303000
C      -3.451000   -5.638000    0.341000
C      -1.843000   -6.345000   -1.317000
C      -2.922000   -6.629000   -0.482000
F      -4.343000    2.604000    0.728000
F       0.822000    0.038000   -1.534000
F       3.492000    0.258000   -1.881000
F       5.111000   -1.853000   -1.318000
F       4.061000   -4.187000   -0.407000
F       1.404000   -4.412000   -0.031000
F      -3.834000   -1.696000   -1.069000
F      -5.384000    0.452000   -0.568000
F      -1.745000    2.599000    1.532000
F      -0.192000    0.453000    1.058000
F      -3.421000   -3.445000    1.127000
F      -4.482000   -5.919000    1.139000
F      -3.452000   -7.847000   -0.477000
F      -1.358000   -7.292000   -2.119000
F      -0.286000   -4.817000   -2.142000
Al     -0.889000   -2.314000   -0.365000
Si     -0.458000   -4.192000    3.262000
H      -1.554000   -3.348000    2.697000
C       1.115000   -3.235000    2.882000
C       2.376000   -3.848000    2.815000
C       1.046000   -1.853000    2.649000
C       3.522000   -3.109000    2.535000
H       2.467000   -4.922000    2.966000
C       2.188000   -1.105000    2.359000
H       0.087000   -1.342000    2.694000
C       3.428000   -1.734000    2.305000
H       4.486000   -3.605000    2.472000
H       2.101000   -0.041000    2.164000
H       4.321000   -1.161000    2.071000
C      -0.449000   -5.875000    2.422000
H      -1.399000   -6.393000    2.583000
H      -0.287000   -5.774000    1.346000
H       0.348000   -6.509000    2.825000
C      -0.718000   -4.374000    5.117000
H      -0.739000   -3.397000    5.609000
H      -1.661000   -4.888000    5.333000
H       0.096000   -4.957000    5.562000

55
5a
C      -1.599000    1.735000   -0.293000
C      -2.795000    1.892000   -0.984000
C      -1.192000    2.818000    0.473000
C      -3.560000    3.053000   -0.922000
C      -1.916000    3.999000    0.573000
C      -3.111000    4.111000   -0.135000
C       1.248000    0.084000   -1.127000
C       1.826000    1.192000   -1.735000
C       2.090000   -1.001000   -0.910000
C       3.168000    1.237000   -2.102000
C       3.433000   -1.009000   -1.260000
C       3.971000    0.128000   -1.854000
C      -1.570000   -1.640000   -0.390000
C      -2.406000   -1.974000    0.667000
C      -1.426000   -2.601000   -1.382000
C      -3.057000   -3.197000    0.770000
C      -2.063000   -3.838000   -1.336000
C      -2.882000   -4.132000   -0.248000
F      -3.824000    5.232000   -0.059000
F       1.088000    2.291000   -1.971000
F       3.697000    2.327000   -2.663000
F       5.265000    0.161000   -2.167000
F       4.214000   -2.060000   -1.005000
F       1.610000   -2.096000   -0.281000
F      -3.249000    0.891000   -1.760000
F      -4.702000    3.169000   -1.601000
F      -1.491000    5.015000    1.327000
F      -0.035000    2.747000    1.173000
F      -2.591000   -1.091000    1.676000
F      -3.832000   -3.486000    1.817000
F      -3.497000   -5.310000   -0.180000
F      -1.903000   -4.738000   -2.307000
F      -0.641000   -2.348000   -2.443000
Al     -0.572000    0.057000   -0.391000
Si      0.650000   -0.368000    2.610000
H      -0.143000    0.021000    1.358000
C       2.438000   -0.078000    2.169000
C       3.370000   -1.126000    2.234000
C       2.873000    1.177000    1.710000
C       4.697000   -0.927000    1.857000
H       3.057000   -2.113000    2.562000
C       4.196000    1.374000    1.325000
H       2.171000    2.001000    1.627000
C       5.110000    0.322000    1.399000
H       5.401000   -1.752000    1.901000
H       4.512000    2.345000    0.954000
H       6.138000    0.473000    1.084000
C       0.247000   -2.165000    2.911000
H      -0.826000   -2.286000    3.083000
H       0.529000   -2.769000    2.044000
H       0.781000   -2.544000    3.788000
C      -0.040000    0.818000    3.878000
H       0.108000    1.852000    3.554000
H      -1.113000    0.651000    4.011000
H       0.457000    0.680000    4.843000

69
6b
Si      1.315000    0.093000    2.515000
H       0.680000   -0.042000    1.072000
C       3.103000   -0.314000    2.179000
C       4.108000    0.649000    2.366000
C       3.466000   -1.563000    1.647000
C       5.433000    0.374000    2.037000
H       3.854000    1.633000    2.750000
C       4.788000   -1.836000    1.309000
H       2.708000   -2.319000    1.468000
C       5.773000   -0.867000    1.502000
H       6.196000    1.135000    2.177000
H       5.050000   -2.800000    0.881000
H       6.803000   -1.076000    1.225000
C       0.398000   -1.128000    3.582000
H      -0.680000   -1.082000    3.402000
H       0.735000   -2.150000    3.401000
H       0.584000   -0.879000    4.633000
C       1.050000    1.877000    3.000000
H       1.362000    2.550000    2.199000
H      -0.005000    2.053000    3.219000
H       1.630000    2.112000    3.899000
B       0.400000    0.125000   -0.362000
C      -0.303000    1.562000   -0.339000
C      -1.271000    1.850000    0.619000
C      -0.094000    2.551000   -1.298000
C      -1.979000    3.043000    0.662000
C      -0.791000    3.756000   -1.302000
C      -1.744000    4.001000   -0.318000
C      -0.644000   -1.072000   -0.581000
C      -1.680000   -0.955000   -1.509000
C      -0.582000   -2.285000    0.097000
C      -2.608000   -1.966000   -1.737000
C      -1.511000   -3.304000   -0.068000
C      -2.533000   -3.138000   -0.994000
C       1.869000   -0.023000   -0.953000
C       2.324000   -1.138000   -1.662000
C       2.842000    0.944000   -0.686000
C       3.647000   -1.288000   -2.069000
C       4.169000    0.833000   -1.069000
C       4.577000   -0.302000   -1.763000
F      -2.422000    5.147000   -0.310000
F      -1.804000    0.151000   -2.256000
F      -3.585000   -1.809000   -2.630000
F      -3.461000   -4.086000   -1.143000
F      -1.442000   -4.423000    0.656000
F       0.420000   -2.517000    0.966000
F      -1.533000    0.949000    1.586000
F      -2.889000    3.270000    1.618000
F      -0.565000    4.671000   -2.246000
F       0.788000    2.360000   -2.286000
F       1.495000   -2.139000   -1.988000
F       4.034000   -2.380000   -2.732000
F       5.851000   -0.446000   -2.118000
F       5.057000    1.776000   -0.752000
F       2.517000    2.035000    0.030000
C      -5.124000    1.320000    0.368000
C      -4.439000    0.497000    1.251000
C      -4.464000   -0.893000    1.073000
C      -5.201000   -1.450000    0.022000
C      -5.889000   -0.624000   -0.861000
C      -5.847000    0.759000   -0.689000
H      -5.086000    2.397000    0.497000
H      -3.863000    0.907000    2.071000
H      -5.204000   -2.528000   -0.123000
H      -6.443000   -1.055000   -1.689000
H      -6.375000    1.405000   -1.385000
C      -3.677000   -1.768000    1.960000
O      -2.969000   -1.374000    2.868000
H      -3.757000   -2.855000    1.736000

69
ts3b
Si      2.455000   -0.516000    0.038000
C       4.234000   -0.694000   -0.578000
C       5.238000    0.136000   -0.054000
C       4.622000   -1.712000   -1.464000
C       6.578000   -0.050000   -0.390000
H       4.980000    0.954000    0.610000
C       5.957000   -1.892000   -1.815000
H       3.877000   -2.369000   -1.900000
C       6.940000   -1.062000   -1.275000
H       7.335000    0.611000    0.021000
H       6.230000   -2.675000   -2.516000
H       7.981000   -1.196000   -1.556000
C       2.025000   -2.293000    0.502000
H       1.153000   -2.363000    1.159000
H       1.856000   -2.920000   -0.379000
H       2.892000   -2.709000    1.024000
C       2.449000    0.693000    1.461000
H       2.715000    1.699000    1.131000
H       1.464000    0.743000    1.928000
H       3.181000    0.364000    2.206000
C      -3.097000    1.573000   -1.685000
C      -1.915000    1.073000   -1.165000
C      -1.719000   -0.319000   -1.111000
C      -2.715000   -1.196000   -1.569000
C      -3.901000   -0.686000   -2.081000
C      -4.086000    0.696000   -2.145000
H      -3.249000    2.646000   -1.753000
H      -1.119000    1.726000   -0.824000
H      -2.541000   -2.269000   -1.550000
H      -4.667000   -1.358000   -2.454000
H      -5.003000    1.095000   -2.568000
C      -0.446000   -0.858000   -0.692000
O       0.471000   -0.135000   -0.268000
H      -0.304000   -1.947000   -0.757000
H       2.141000    0.487000   -1.526000
B       1.981000    0.970000   -2.759000
C       1.677000    2.557000   -2.636000
C       1.248000    3.226000   -1.499000
C       1.866000    3.369000   -3.757000
C       1.018000    4.599000   -1.449000
C       1.654000    4.742000   -3.757000
C       1.230000    5.366000   -2.587000
C       0.752000    0.110000   -3.372000
C      -0.386000    0.632000   -3.991000
C       0.747000   -1.280000   -3.260000
C      -1.433000   -0.160000   -4.461000
C      -0.275000   -2.111000   -3.699000
C      -1.382000   -1.540000   -4.314000
C       3.436000    0.721000   -3.405000
C       3.745000   -0.127000   -4.467000
C       4.525000    1.412000   -2.869000
C       5.039000   -0.300000   -4.952000
C       5.828000    1.276000   -3.326000
C       6.088000    0.401000   -4.373000
F       1.017000    6.682000   -2.564000
F      -0.564000    1.950000   -4.144000
F      -2.515000    0.402000   -5.003000
F      -2.408000   -2.299000   -4.699000
F      -0.233000   -3.429000   -3.476000
F       1.780000   -1.893000   -2.644000
F       1.008000    2.553000   -0.354000
F       0.600000    5.179000   -0.318000
F       1.844000    5.465000   -4.864000
F       2.234000    2.816000   -4.924000
F       2.788000   -0.830000   -5.096000
F       5.279000   -1.140000   -5.965000
F       7.337000    0.230000   -4.810000
F       6.830000    1.947000   -2.752000
F       4.338000    2.249000   -1.831000

69
7b
Si      1.954000   -3.158000    1.728000
C       3.074000   -1.732000    1.386000
C       3.260000   -0.716000    2.337000
C       3.822000   -1.687000    0.198000
C       4.170000    0.311000    2.111000
H       2.678000   -0.710000    3.255000
C       4.738000   -0.664000   -0.027000
H       3.678000   -2.444000   -0.568000
C       4.915000    0.331000    0.932000
H       4.277000    1.114000    2.832000
H       5.299000   -0.631000   -0.956000
H       5.604000    1.149000    0.745000
C       2.045000   -4.529000    0.467000
H       1.440000   -5.394000    0.757000
H       1.725000   -4.191000   -0.522000
H       3.082000   -4.871000    0.387000
C       2.064000   -3.757000    3.492000
H       1.880000   -2.940000    4.196000
H       1.340000   -4.553000    3.695000
H       3.068000   -4.147000    3.689000
C      -3.472000   -0.719000    2.043000
C      -2.222000   -1.307000    2.003000
C      -2.042000   -2.507000    1.281000
C      -3.134000   -3.120000    0.629000
C      -4.389000   -2.534000    0.700000
C      -4.550000   -1.331000    1.392000
H      -3.600000    0.225000    2.559000
H      -1.369000   -0.828000    2.466000
H      -2.986000   -4.035000    0.062000
H      -5.231000   -2.987000    0.188000
H      -5.527000   -0.856000    1.414000
C      -0.746000   -3.056000    1.113000
O       0.273000   -2.565000    1.700000
H      -0.615000   -3.944000    0.487000
H       0.078000   -0.012000    0.985000
B      -0.209000    0.585000   -0.038000
C      -1.170000    1.844000    0.327000
C      -1.562000    2.178000    1.617000
C      -1.598000    2.725000   -0.664000
C      -2.358000    3.282000    1.916000
C      -2.383000    3.845000   -0.417000
C      -2.767000    4.126000    0.891000
C      -0.910000   -0.546000   -0.981000
C      -2.250000   -0.607000   -1.358000
C      -0.178000   -1.681000   -1.339000
C      -2.817000   -1.690000   -2.034000
C      -0.700000   -2.787000   -2.009000
C      -2.041000   -2.796000   -2.360000
C       1.183000    1.197000   -0.622000
C       1.647000    1.127000   -1.931000
C       1.986000    1.934000    0.246000
C       2.838000    1.714000   -2.356000
C       3.164000    2.561000   -0.139000
C       3.603000    2.437000   -1.451000
F      -3.529000    5.191000    1.157000
F      -3.118000    0.364000   -1.038000
F      -4.121000   -1.699000   -2.318000
F      -2.587000   -3.864000   -2.949000
F       0.069000   -3.859000   -2.266000
F       1.127000   -1.763000   -1.016000
F      -1.207000    1.414000    2.676000
F      -2.733000    3.533000    3.179000
F      -2.778000    4.648000   -1.411000
F      -1.271000    2.478000   -1.945000
F       0.950000    0.463000   -2.873000
F       3.250000    1.589000   -3.625000
F       4.766000    2.983000   -1.825000
F       3.917000    3.221000    0.755000
F       1.640000    2.055000    1.541000

69
6g
Si      1.441000   -0.152000    2.878000
H       0.422000   -0.053000    1.705000
C       3.014000   -0.804000    2.119000
C       4.210000   -0.077000    2.214000
C       3.018000   -2.008000    1.395000
C       5.378000   -0.539000    1.610000
H       4.231000    0.870000    2.746000
C       4.180000   -2.464000    0.780000
H       2.099000   -2.578000    1.284000
C       5.362000   -1.730000    0.888000
H       6.292000    0.042000    1.683000
H       4.162000   -3.386000    0.205000
H       6.265000   -2.081000    0.398000
C       0.646000   -1.333000    4.080000
H      -0.405000   -1.087000    4.243000
H       0.700000   -2.358000    3.708000
H       1.187000   -1.280000    5.032000
C       1.634000    1.598000    3.494000
H       2.385000    1.632000    4.292000
H       1.961000    2.251000    2.681000
H       0.692000    1.981000    3.890000
C      -0.538000    2.018000   -0.069000
C      -0.962000    2.820000    0.974000
C      -0.530000    2.599000   -1.330000
C      -1.379000    4.135000    0.797000
C      -0.941000    3.906000   -1.564000
C      -1.367000    4.678000   -0.485000
C      -1.136000   -1.334000   -0.312000
C      -1.994000   -1.271000   -1.398000
C      -1.134000   -2.515000    0.406000
C      -2.857000   -2.306000   -1.736000
C      -1.985000   -3.575000    0.119000
C      -2.853000   -3.464000   -0.964000
C       1.801000   -0.052000   -0.902000
C       2.060000   -1.043000   -1.836000
C       2.835000    0.828000   -0.632000
C       3.300000   -1.183000   -2.449000
C       4.092000    0.726000   -1.208000
C       4.320000   -0.294000   -2.127000
F      -1.760000    5.935000   -0.679000
F      -2.026000   -0.164000   -2.160000
F      -3.703000   -2.199000   -2.761000
F      -3.694000   -4.457000   -1.249000
F      -1.985000   -4.687000    0.859000
F      -0.295000   -2.668000    1.453000
F      -1.018000    2.327000    2.230000
F      -1.787000    4.877000    1.828000
F      -0.928000    4.432000   -2.789000
F      -0.117000    1.877000   -2.386000
F       1.118000   -1.947000   -2.157000
F       3.533000   -2.162000   -3.327000
F       5.524000   -0.432000   -2.680000
F       5.082000    1.557000   -0.875000
F       2.646000    1.810000    0.278000
Ga      0.081000    0.161000    0.005000
C      -4.012000    1.245000   -0.198000
C      -3.508000    0.621000    0.933000
C      -3.954000   -0.658000    1.286000
C      -4.935000   -1.295000    0.522000
C      -5.449000   -0.665000   -0.609000
C      -4.980000    0.598000   -0.972000
H      -3.642000    2.224000   -0.487000
H      -2.760000    1.088000    1.561000
H      -5.273000   -2.292000    0.796000
H      -6.193000   -1.164000   -1.221000
H      -5.364000    1.078000   -1.867000
C      -3.325000   -1.346000    2.425000
O      -2.381000   -0.900000    3.052000
H      -3.757000   -2.338000    2.681000

69
ts3g
Si     -1.377000   -1.459000    0.093000
H      -1.168000   -0.502000   -1.442000
C       0.103000   -2.415000   -0.557000
C       1.338000   -1.763000   -0.695000
C       0.032000   -3.772000   -0.903000
C       2.464000   -2.444000   -1.149000
H       1.421000   -0.702000   -0.476000
C       1.148000   -4.450000   -1.388000
H      -0.908000   -4.310000   -0.812000
C       2.368000   -3.787000   -1.508000
H       3.410000   -1.919000   -1.244000
H       1.065000   -5.495000   -1.673000
H       3.240000   -4.314000   -1.885000
C      -2.204000   -2.688000    1.278000
H      -3.037000   -2.233000    1.823000
H      -2.580000   -3.591000    0.782000
H      -1.457000   -3.023000    2.007000
C      -1.000000    0.122000    1.012000
H      -0.759000   -0.092000    2.058000
H      -0.169000    0.666000    0.555000
H      -1.872000    0.779000    0.974000
C      -1.443000    1.920000   -2.993000
C      -2.172000    2.599000   -2.035000
C      -0.920000    2.688000   -4.021000
C      -2.374000    3.974000   -2.062000
C      -1.087000    4.067000   -4.098000
C      -1.820000    4.712000   -3.105000
C      -2.586000   -1.016000   -3.904000
C      -3.601000   -0.407000   -4.626000
C      -2.659000   -2.398000   -3.815000
C      -4.640000   -1.119000   -5.218000
C      -3.670000   -3.159000   -4.390000
C      -4.672000   -2.505000   -5.098000
C       0.671000   -0.507000   -3.625000
C       0.983000   -1.538000   -4.495000
C       1.743000    0.213000   -3.122000
C       2.292000   -1.860000   -4.841000
C       3.066000   -0.058000   -3.441000
C       3.338000   -1.111000   -4.310000
F      -2.000000    6.032000   -3.156000
F      -3.657000    0.930000   -4.744000
F      -5.636000   -0.496000   -5.850000
F      -5.693000   -3.194000   -5.608000
F      -3.738000   -4.483000   -4.209000
F      -1.751000   -3.068000   -3.073000
F      -2.742000    1.922000   -1.005000
F      -3.088000    4.593000   -1.115000
F      -0.570000    4.778000   -5.102000
F      -0.230000    2.093000   -5.011000
F       0.014000   -2.289000   -5.050000
F       2.562000   -2.869000   -5.673000
F       4.600000   -1.412000   -4.618000
F       4.074000    0.630000   -2.896000
F       1.518000    1.197000   -2.222000
C      -6.459000    0.535000   -2.627000
C      -5.329000    0.076000   -1.972000
C      -5.131000   -1.311000   -1.829000
C      -6.068000   -2.221000   -2.347000
C      -7.204000   -1.750000   -2.992000
C      -7.394000   -0.375000   -3.135000
H      -6.609000    1.601000   -2.765000
H      -4.574000    0.760000   -1.600000
H      -5.887000   -3.289000   -2.264000
H      -7.923000   -2.448000   -3.407000
H      -8.269000   -0.007000   -3.662000
C      -3.928000   -1.820000   -1.227000
O      -3.090000   -1.068000   -0.683000
H      -3.752000   -2.903000   -1.244000
Ga     -1.128000   -0.026000   -2.995000

69
7g
Si     -0.112000   -1.586000    3.367000
C       1.002000   -2.654000    2.332000
C       2.191000   -2.135000    1.798000
C       0.651000   -3.977000    2.016000
C       2.981000   -2.892000    0.941000
H       2.488000   -1.118000    2.028000
C       1.442000   -4.741000    1.159000
H      -0.247000   -4.425000    2.439000
C       2.603000   -4.194000    0.616000
H       3.879000   -2.456000    0.514000
H       1.150000   -5.757000    0.912000
H       3.211000   -4.783000   -0.065000
C      -0.972000   -2.592000    4.696000
H      -1.725000   -1.986000    5.211000
H      -1.467000   -3.484000    4.301000
H      -0.238000   -2.921000    5.440000
C       0.511000    0.028000    4.048000
H       0.603000   -0.027000    5.138000
H       1.471000    0.313000    3.614000
H      -0.200000    0.816000    3.785000
C      -4.916000    0.301000    0.295000
C      -3.770000   -0.090000    0.961000
C      -3.279000   -1.400000    0.772000
C      -3.945000   -2.298000   -0.084000
C      -5.116000   -1.904000   -0.716000
C      -5.592000   -0.605000   -0.534000
H      -5.282000    1.317000    0.398000
H      -3.202000    0.606000    1.568000
H      -3.541000   -3.294000   -0.244000
H      -5.630000   -2.587000   -1.383000
H      -6.486000   -0.285000   -1.060000
C      -2.080000   -1.830000    1.415000
O      -1.586000   -1.188000    2.383000
H      -1.580000   -2.745000    1.076000
H       0.327000   -0.144000    1.529000
C      -0.086000    2.430000    0.252000
C      -0.952000    2.900000    1.220000
C       0.374000    3.365000   -0.660000
C      -1.347000    4.229000    1.316000
C       0.013000    4.708000   -0.614000
C      -0.853000    5.140000    0.387000
C      -0.797000   -0.431000   -1.110000
C      -1.916000    0.125000   -1.710000
C      -0.558000   -1.767000   -1.399000
C      -2.761000   -0.596000   -2.543000
C      -1.375000   -2.539000   -2.217000
C      -2.492000   -1.941000   -2.790000
C       2.315000    0.351000   -0.519000
C       2.699000   -0.121000   -1.764000
C       3.345000    0.687000    0.341000
C       4.031000   -0.298000   -2.127000
C       4.693000    0.536000    0.034000
C       5.033000    0.038000   -1.221000
F      -1.216000    6.423000    0.451000
F      -2.272000    1.398000   -1.463000
F      -3.866000   -0.050000   -3.062000
F      -3.335000   -2.659000   -3.534000
F      -1.139000   -3.840000   -2.425000
F       0.499000   -2.391000   -0.847000
F      -1.480000    2.046000    2.140000
F      -2.191000    4.643000    2.270000
F       0.473000    5.588000   -1.508000
F       1.189000    2.985000   -1.662000
F       1.777000   -0.451000   -2.688000
F       4.367000   -0.771000   -3.331000
F       6.316000   -0.115000   -1.555000
F       5.654000    0.862000    0.905000
F       3.055000    1.149000    1.585000
Ga      0.445000    0.527000    0.115000

69
6a
Si      1.393000   -0.035000    2.719000
H       0.507000   -0.029000    1.452000
C       3.023000   -0.766000    2.182000
C       4.225000   -0.066000    2.359000
C       3.068000   -2.028000    1.565000
C       5.438000   -0.609000    1.939000
H       4.218000    0.922000    2.812000
C       4.276000   -2.567000    1.133000
H       2.148000   -2.583000    1.397000
C       5.464000   -1.858000    1.323000
H       6.359000   -0.049000    2.073000
H       4.293000   -3.534000    0.639000
H       6.405000   -2.273000    0.974000
C       0.465000   -1.130000    3.906000
H      -0.583000   -0.831000    3.986000
H       0.496000   -2.169000    3.567000
H       0.940000   -1.074000    4.892000
C       1.530000    1.761000    3.208000
H       2.151000    1.871000    4.103000
H       1.982000    2.340000    2.398000
H       0.540000    2.171000    3.420000
C      -0.299000    2.121000   -0.300000
C      -0.955000    2.756000    0.746000
C       0.008000    2.921000   -1.395000
C      -1.297000    4.104000    0.730000
C      -0.308000    4.273000   -1.465000
C      -0.965000    4.865000   -0.388000
C      -1.182000   -1.141000   -0.539000
C      -2.150000   -0.973000   -1.519000
C      -1.265000   -2.310000    0.204000
C      -3.154000   -1.902000   -1.767000
C      -2.265000   -3.257000    0.020000
C      -3.213000   -3.045000   -0.977000
C       1.997000   -0.208000   -1.043000
C       2.273000   -1.337000   -1.805000
C       3.088000    0.589000   -0.721000
C       3.558000   -1.673000   -2.218000
C       4.390000    0.299000   -1.103000
C       4.620000   -0.850000   -1.855000
F      -1.280000    6.158000   -0.430000
F      -2.132000    0.136000   -2.283000
F      -4.071000   -1.701000   -2.714000
F      -4.201000   -3.922000   -1.151000
F      -2.343000   -4.347000    0.789000
F      -0.346000   -2.566000    1.162000
F      -1.305000    2.053000    1.845000
F      -1.929000    4.671000    1.760000
F       0.002000    5.006000   -2.535000
F       0.636000    2.379000   -2.455000
F       1.281000   -2.176000   -2.154000
F       3.791000   -2.778000   -2.930000
F       5.863000   -1.172000   -2.208000
F       5.414000    1.070000   -0.735000
F       2.900000    1.687000    0.045000
Al      0.224000    0.218000   -0.304000
C      -4.825000    0.909000   -0.417000
C      -4.063000    0.518000    0.676000
C      -4.315000   -0.713000    1.296000
C      -5.339000   -1.540000    0.824000
C      -6.105000   -1.144000   -0.268000
C      -5.844000    0.078000   -0.889000
H      -4.619000    1.853000   -0.912000
H      -3.262000    1.135000    1.066000
H      -5.517000   -2.503000    1.298000
H      -6.889000   -1.792000   -0.648000
H      -6.429000    0.379000   -1.753000
C      -3.470000   -1.156000    2.418000
O      -2.554000   -0.504000    2.885000
H      -3.716000   -2.162000    2.823000

69
ts3a
Si     -0.323000    0.317000   -0.136000
H      -0.083000    1.268000   -1.636000
C       1.190000   -0.646000   -0.714000
C       2.407000    0.029000   -0.892000
C       1.165000   -2.030000   -0.939000
C       3.562000   -0.653000   -1.266000
H       2.456000    1.106000   -0.755000
C       2.310000   -2.713000   -1.345000
H       0.240000   -2.586000   -0.817000
C       3.512000   -2.026000   -1.504000
H       4.494000   -0.109000   -1.390000
H       2.264000   -3.782000   -1.535000
H       4.407000   -2.557000   -1.817000
C      -1.189000   -0.930000    1.009000
H      -2.021000   -0.469000    1.552000
H      -1.573000   -1.822000    0.502000
H      -0.455000   -1.283000    1.740000
C       0.042000    1.857000    0.858000
H       0.331000    1.579000    1.877000
H       0.842000    2.451000    0.409000
H      -0.848000    2.489000    0.906000
C      -0.420000    3.768000   -3.151000
C      -1.148000    4.401000   -2.156000
C       0.064000    4.599000   -4.155000
C      -1.400000    5.769000   -2.135000
C      -0.150000    5.973000   -4.185000
C      -0.888000    6.560000   -3.159000
C      -1.526000    0.778000   -4.105000
C      -2.544000    1.350000   -4.857000
C      -1.638000   -0.592000   -3.900000
C      -3.612000    0.619000   -5.375000
C      -2.675000   -1.371000   -4.400000
C      -3.672000   -0.751000   -5.145000
C       1.769000    1.335000   -3.846000
C       2.070000    0.288000   -4.707000
C       2.860000    2.012000   -3.319000
C       3.374000   -0.086000   -5.022000
C       4.180000    1.687000   -3.603000
C       4.433000    0.622000   -4.462000
F      -1.112000    7.874000   -3.164000
F      -2.560000    2.672000   -5.089000
F      -4.602000    1.218000   -6.040000
F      -4.717000   -1.456000   -5.580000
F      -2.778000   -2.671000   -4.100000
F      -0.734000   -1.224000   -3.118000
F      -1.683000    3.678000   -1.141000
F      -2.118000    6.329000   -1.155000
F       0.332000    6.733000   -5.171000
F       0.764000    4.069000   -5.176000
F       1.085000   -0.430000   -5.276000
F       3.622000   -1.107000   -5.846000
F       5.690000    0.271000   -4.736000
F       5.200000    2.332000   -3.026000
F       2.655000    3.005000   -2.423000
C      -5.425000    2.399000   -2.833000
C      -4.305000    1.929000   -2.167000
C      -4.144000    0.543000   -1.979000
C      -5.111000   -0.356000   -2.458000
C      -6.235000    0.124000   -3.116000
C      -6.386000    1.499000   -3.308000
H      -5.547000    3.463000   -3.002000
H      -3.535000    2.603000   -1.808000
H      -4.960000   -1.426000   -2.341000
H      -6.975000   -0.567000   -3.505000
H      -7.252000    1.873000   -3.844000
C      -2.948000    0.018000   -1.375000
O      -2.061000    0.758000   -0.902000
H      -2.821000   -1.073000   -1.339000
Al     -0.053000    1.812000   -3.221000

69
7a
Si      0.116000   -1.432000    3.338000
C       1.364000   -2.415000    2.373000
C       2.503000   -1.798000    1.832000
C       1.174000   -3.787000    2.137000
C       3.406000   -2.518000    1.057000
H       2.669000   -0.740000    1.993000
C       2.071000   -4.508000    1.350000
H       0.322000   -4.308000    2.570000
C       3.184000   -3.871000    0.806000
H       4.267000   -2.012000    0.630000
H       1.901000   -5.565000    1.163000
H       3.878000   -4.429000    0.184000
C      -0.643000   -2.479000    4.700000
H      -1.462000   -1.939000    5.187000
H      -1.037000   -3.433000    4.337000
H       0.114000   -2.699000    5.459000
C       0.543000    0.258000    3.983000
H       0.665000    0.228000    5.071000
H       1.448000    0.654000    3.519000
H      -0.271000    0.944000    3.732000
C      -4.950000   -0.448000    0.241000
C      -3.751000   -0.614000    0.909000
C      -3.044000   -1.826000    0.762000
C      -3.552000   -2.855000   -0.055000
C      -4.774000   -2.688000   -0.692000
C      -5.463000   -1.484000   -0.551000
H      -5.486000    0.493000    0.316000
H      -3.315000    0.187000    1.497000
H      -2.985000   -3.773000   -0.186000
H      -5.166000   -3.473000   -1.330000
H      -6.401000   -1.339000   -1.079000
C      -1.790000   -2.031000    1.411000
O      -1.384000   -1.265000    2.327000
H      -1.166000   -2.885000    1.120000
H       0.424000    0.013000    1.443000
C      -0.413000    2.534000    0.191000
C      -1.378000    2.800000    1.151000
C      -0.111000    3.594000   -0.654000
C      -2.018000    4.026000    1.289000
C      -0.713000    4.846000   -0.562000
C      -1.674000    5.060000    0.422000
C      -0.685000   -0.465000   -1.179000
C      -1.892000   -0.110000   -1.769000
C      -0.279000   -1.778000   -1.399000
C      -2.654000   -0.986000   -2.535000
C      -1.005000   -2.699000   -2.148000
C      -2.207000   -2.293000   -2.717000
C       2.343000    0.755000   -0.598000
C       2.801000    0.289000   -1.823000
C       3.331000    1.133000    0.300000
C       4.152000    0.182000   -2.143000
C       4.694000    1.047000    0.040000
C       5.103000    0.567000   -1.202000
F      -2.269000    6.249000    0.531000
F      -2.408000    1.119000   -1.587000
F      -3.836000   -0.624000   -3.043000
F      -2.961000   -3.164000   -3.390000
F      -0.604000   -3.970000   -2.280000
F       0.864000   -2.225000   -0.846000
F      -1.768000    1.824000    2.016000
F      -2.950000    4.226000    2.230000
F      -0.392000    5.838000   -1.398000
F       0.795000    3.428000   -1.637000
F       1.926000   -0.096000   -2.772000
F       4.551000   -0.278000   -3.333000
F       6.403000    0.478000   -1.489000
F       5.606000    1.415000    0.947000
F       2.978000    1.576000    1.534000
Al      0.434000    0.727000    0.010000

69
8b
Si      2.326000   -2.367000    2.458000
H       0.148000   -1.376000    0.884000
C       3.113000   -0.898000    1.585000
C       3.518000    0.237000    2.307000
C       3.329000   -0.894000    0.199000
C       4.117000    1.323000    1.674000
H       3.358000    0.280000    3.382000
C       3.927000    0.189000   -0.445000
H       3.031000   -1.757000   -0.392000
C       4.320000    1.302000    0.295000
H       4.411000    2.193000    2.254000
H       4.089000    0.167000   -1.517000
H       4.784000    2.150000   -0.202000
C       2.534000   -3.901000    1.390000
H       2.120000   -4.775000    1.904000
H       2.022000   -3.819000    0.425000
H       3.592000   -4.096000    1.187000
C       3.070000   -2.593000    4.158000
H       2.856000   -1.731000    4.798000
H       2.649000   -3.479000    4.642000
H       4.156000   -2.712000    4.100000
C      -3.023000   -0.231000    3.407000
C      -1.749000   -0.644000    3.026000
C      -1.589000   -1.666000    2.087000
C      -2.724000   -2.262000    1.532000
C      -4.000000   -1.849000    1.912000
C      -4.153000   -0.835000    2.856000
H      -3.136000    0.569000    4.133000
H      -0.866000   -0.182000    3.452000
H      -2.609000   -3.057000    0.801000
H      -4.875000   -2.325000    1.476000
H      -5.146000   -0.507000    3.149000
C      -0.211000   -2.085000    1.645000
O       0.692000   -2.103000    2.734000
H      -0.264000   -3.072000    1.165000
B      -0.540000    0.635000   -1.106000
C      -2.078000    0.545000   -0.903000
C      -2.739000    1.191000    0.158000
C      -2.911000   -0.151000   -1.796000
C      -4.114000    1.135000    0.335000
C      -4.286000   -0.235000   -1.640000
C      -4.888000    0.405000   -0.560000
C       0.287000   -0.476000   -1.840000
C      -0.020000   -1.841000   -1.724000
C       1.463000   -0.193000   -2.550000
C       0.800000   -2.851000   -2.204000
C       2.276000   -1.178000   -3.098000
C       1.957000   -2.518000   -2.905000
C       0.236000    1.888000   -0.532000
C       0.408000    3.029000   -1.305000
C       0.739000    1.925000    0.762000
C       1.072000    4.156000   -0.836000
C       1.383000    3.041000    1.279000
C       1.566000    4.155000    0.466000
F      -6.200000    0.321000   -0.386000
F      -1.123000   -2.239000   -1.082000
F       0.498000   -4.132000   -1.990000
F       2.743000   -3.470000   -3.386000
F       3.390000   -0.846000   -3.751000
F       1.858000    1.064000   -2.747000
F      -2.063000    1.884000    1.072000
F      -4.695000    1.752000    1.361000
F      -5.035000   -0.910000   -2.511000
F      -2.399000   -0.746000   -2.877000
F      -0.080000    3.048000   -2.556000
F       1.236000    5.229000   -1.611000
F       2.201000    5.226000    0.938000
F       1.828000    3.056000    2.537000
F       0.563000    0.870000    1.568000

69
7g
Si     -0.112000   -1.586000    3.367000
C       1.002000   -2.654000    2.332000
C       2.191000   -2.135000    1.798000
C       0.651000   -3.977000    2.016000
C       2.981000   -2.892000    0.941000
H       2.488000   -1.118000    2.028000
C       1.442000   -4.741000    1.159000
H      -0.247000   -4.425000    2.439000
C       2.603000   -4.194000    0.616000
H       3.879000   -2.456000    0.514000
H       1.150000   -5.757000    0.912000
H       3.211000   -4.783000   -0.065000
C      -0.972000   -2.592000    4.696000
H      -1.725000   -1.986000    5.211000
H      -1.467000   -3.484000    4.301000
H      -0.238000   -2.921000    5.440000
C       0.511000    0.028000    4.048000
H       1.471000    0.313000    3.614000
H      -0.200000    0.816000    3.785000
H       0.603000   -0.027000    5.138000
C      -4.916000    0.301000    0.294000
C      -3.770000   -0.090000    0.961000
C      -3.279000   -1.400000    0.772000
C      -3.945000   -2.298000   -0.084000
C      -5.116000   -1.903000   -0.717000
C      -5.592000   -0.605000   -0.534000
H      -5.282000    1.317000    0.398000
H      -3.202000    0.606000    1.568000
H      -3.541000   -3.294000   -0.244000
H      -5.630000   -2.587000   -1.383000
H      -6.486000   -0.285000   -1.060000
C      -2.080000   -1.830000    1.415000
O      -1.586000   -1.188000    2.383000
H      -1.580000   -2.745000    1.076000
H       0.327000   -0.144000    1.529000
C      -0.086000    2.430000    0.252000
C      -0.952000    2.900000    1.220000
C       0.374000    3.365000   -0.660000
C      -1.347000    4.229000    1.316000
C       0.013000    4.708000   -0.614000
C      -0.853000    5.140000    0.387000
C      -0.797000   -0.431000   -1.110000
C      -1.916000    0.125000   -1.710000
C      -0.558000   -1.767000   -1.399000
C      -2.761000   -0.596000   -2.543000
C      -1.375000   -2.539000   -2.217000
C      -2.492000   -1.941000   -2.790000
C       2.315000    0.351000   -0.519000
C       2.699000   -0.121000   -1.764000
C       3.345000    0.687000    0.341000
C       4.031000   -0.298000   -2.127000
C       4.693000    0.536000    0.034000
C       5.033000    0.038000   -1.221000
F      -1.216000    6.423000    0.451000
F      -2.272000    1.398000   -1.463000
F      -3.866000   -0.050000   -3.062000
F      -3.335000   -2.659000   -3.534000
F      -1.139000   -3.840000   -2.425000
F       0.499000   -2.391000   -0.847000
F      -1.480000    2.046000    2.140000
F      -2.191000    4.643000    2.270000
F       0.473000    5.588000   -1.508000
F       1.189000    2.985000   -1.662000
F       1.777000   -0.451000   -2.688000
F       4.367000   -0.771000   -3.331000
F       6.316000   -0.115000   -1.555000
F       5.654000    0.862000    0.905000
F       3.055000    1.149000    1.585000
Ga      0.445000    0.527000    0.115000

69
ts4g
Si     -2.413000   -0.554000   -0.039000
C      -1.163000   -1.468000   -1.067000
C      -0.092000   -0.783000   -1.663000
C      -1.303000   -2.842000   -1.324000
C       0.785000   -1.436000   -2.520000
H       0.038000    0.277000   -1.482000
C      -0.423000   -3.500000   -2.183000
H      -2.105000   -3.410000   -0.858000
C       0.616000   -2.794000   -2.786000
H       1.586000   -0.876000   -2.995000
H      -0.552000   -4.559000   -2.385000
H       1.291000   -3.302000   -3.469000
C      -3.029000   -1.597000    1.389000
H      -3.869000   -1.107000    1.892000
H      -3.355000   -2.594000    1.075000
H      -2.224000   -1.725000    2.121000
C      -2.075000    1.195000    0.494000
H      -1.193000    1.611000    0.001000
H      -2.922000    1.821000    0.202000
H      -1.946000    1.244000    1.580000
C      -7.485000    0.301000   -3.166000
C      -6.295000    0.163000   -2.475000
C      -5.516000   -0.996000   -2.679000
C      -5.945000   -2.004000   -3.564000
C      -7.164000   -1.872000   -4.213000
C      -7.923000   -0.716000   -4.024000
H      -8.072000    1.207000   -3.056000
H      -5.909000    0.956000   -1.845000
H      -5.322000   -2.877000   -3.733000
H      -7.497000   -2.639000   -4.903000
H      -8.854000   -0.593000   -4.568000
C      -4.258000   -1.156000   -2.023000
O      -3.970000   -0.504000   -0.981000
H      -3.522000   -1.863000   -2.423000
H      -2.274000    0.805000   -2.036000
C      -3.123000    3.252000   -3.348000
C      -4.050000    3.589000   -2.381000
C      -2.837000    4.231000   -4.284000
C      -4.667000    4.832000   -2.309000
C      -3.422000    5.493000   -4.262000
C      -4.344000    5.793000   -3.262000
C      -3.317000    0.305000   -4.687000
C      -4.512000    0.657000   -5.296000
C      -2.841000   -0.965000   -4.978000
C      -5.205000   -0.199000   -6.144000
C      -3.494000   -1.862000   -5.814000
C      -4.692000   -1.468000   -6.401000
C      -0.393000    1.619000   -4.079000
C       0.086000    1.199000   -5.309000
C       0.550000    2.157000   -3.219000
C       1.433000    1.259000   -5.657000
C       1.906000    2.247000   -3.512000
C       2.347000    1.791000   -4.751000
F      -4.921000    6.996000   -3.221000
F      -5.095000    1.841000   -5.043000
F      -6.389000    0.140000   -6.665000
F      -5.383000   -2.321000   -7.159000
F      -3.026000   -3.099000   -6.026000
F      -1.709000   -1.403000   -4.391000
F      -4.418000    2.678000   -1.437000
F      -5.563000    5.116000   -1.354000
F      -3.126000    6.419000   -5.180000
F      -1.975000    3.974000   -5.286000
F      -0.748000    0.688000   -6.233000
F       1.863000    0.830000   -6.847000
F       3.640000    1.866000   -5.071000
F       2.780000    2.762000   -2.641000
F       0.166000    2.591000   -1.991000
Ga     -2.270000    1.467000   -3.456000

69
8g
Si      2.113000   -0.077000    3.440000
H      -0.020000    0.023000    1.223000
C       3.104000   -0.946000    2.104000
C       4.049000   -0.271000    1.318000
C       2.912000   -2.318000    1.863000
C       4.776000   -0.939000    0.332000
H       4.215000    0.794000    1.459000
C       3.608000   -2.982000    0.857000
H       2.202000   -2.880000    2.468000
C       4.545000   -2.291000    0.090000
H       5.506000   -0.396000   -0.261000
H       3.426000   -4.037000    0.674000
H       5.095000   -2.805000   -0.693000
C       2.464000   -0.809000    5.125000
H       1.781000   -0.397000    5.874000
H       2.336000   -1.896000    5.111000
H       3.490000   -0.592000    5.438000
C       2.400000    1.769000    3.416000
H       2.153000    2.198000    2.444000
H       1.769000    2.251000    4.168000
H       3.444000    2.008000    3.647000
C      -3.859000   -0.434000    2.370000
C      -2.502000   -0.130000    2.311000
C      -1.560000   -1.148000    2.152000
C      -1.986000   -2.475000    2.096000
C      -3.343000   -2.783000    2.165000
C      -4.282000   -1.760000    2.289000
H      -4.587000    0.365000    2.468000
H      -2.162000    0.898000    2.377000
H      -1.254000   -3.269000    1.968000
H      -3.667000   -3.817000    2.101000
H      -5.342000   -1.996000    2.318000
C      -0.102000   -0.818000    1.980000
O       0.472000   -0.392000    3.169000
H       0.432000   -1.661000    1.526000
C      -1.185000    2.067000   -0.373000
C      -1.101000    2.845000    0.767000
C      -1.848000    2.616000   -1.457000
C      -1.676000    4.109000    0.850000
C      -2.443000    3.870000   -1.429000
C      -2.352000    4.618000   -0.257000
C      -1.450000   -1.277000   -0.941000
C      -2.833000   -1.222000   -1.050000
C      -0.863000   -2.534000   -0.989000
C      -3.613000   -2.363000   -1.192000
C      -1.602000   -3.699000   -1.137000
C      -2.988000   -3.605000   -1.246000
C       1.429000    0.403000   -1.405000
C       1.871000   -0.389000   -2.458000
C       2.326000    1.339000   -0.913000
C       3.157000   -0.291000   -2.976000
C       3.616000    1.479000   -1.402000
C       4.031000    0.649000   -2.438000
F      -2.908000    5.826000   -0.196000
F      -3.469000   -0.044000   -0.981000
F      -4.942000   -2.288000   -1.265000
F      -3.719000   -4.711000   -1.366000
F      -1.016000   -4.898000   -1.150000
F       0.465000   -2.663000   -0.808000
F      -0.453000    2.386000    1.856000
F      -1.591000    4.836000    1.965000
F      -3.080000    4.368000   -2.489000
F      -1.911000    1.898000   -2.600000
F       1.046000   -1.277000   -3.031000
F       3.564000   -1.076000   -3.973000
F       5.285000    0.724000   -2.879000
F       4.483000    2.325000   -0.841000
F       1.960000    2.134000    0.111000
Ga     -0.381000    0.319000   -0.694000

69
7a
Si      0.116000   -1.432000    3.338000
C       1.364000   -2.415000    2.373000
C       2.503000   -1.798000    1.832000
C       1.174000   -3.787000    2.137000
C       3.406000   -2.518000    1.057000
H       2.669000   -0.740000    1.993000
C       2.071000   -4.508000    1.350000
H       0.322000   -4.308000    2.570000
C       3.184000   -3.871000    0.806000
H       4.267000   -2.012000    0.630000
H       1.901000   -5.565000    1.163000
H       3.878000   -4.429000    0.184000
C      -0.643000   -2.479000    4.700000
H      -1.462000   -1.939000    5.187000
H      -1.037000   -3.433000    4.337000
H       0.114000   -2.699000    5.459000
C       0.543000    0.258000    3.983000
H       1.448000    0.654000    3.519000
H      -0.271000    0.944000    3.732000
H       0.665000    0.228000    5.071000
C      -4.950000   -0.448000    0.241000
C      -3.751000   -0.614000    0.909000
C      -3.044000   -1.826000    0.762000
C      -3.552000   -2.855000   -0.055000
C      -4.774000   -2.688000   -0.692000
C      -5.463000   -1.484000   -0.551000
H      -5.486000    0.493000    0.316000
H      -3.315000    0.187000    1.497000
H      -2.985000   -3.773000   -0.186000
H      -5.166000   -3.473000   -1.330000
H      -6.401000   -1.339000   -1.079000
C      -1.790000   -2.031000    1.411000
O      -1.384000   -1.265000    2.327000
H      -1.166000   -2.885000    1.120000
H       0.424000    0.013000    1.443000
C      -0.413000    2.534000    0.191000
C      -1.378000    2.800000    1.151000
C      -0.111000    3.594000   -0.654000
C      -2.018000    4.026000    1.289000
C      -0.713000    4.846000   -0.562000
C      -1.674000    5.060000    0.422000
C      -0.685000   -0.465000   -1.179000
C      -1.892000   -0.110000   -1.769000
C      -0.279000   -1.778000   -1.399000
C      -2.654000   -0.986000   -2.535000
C      -1.005000   -2.699000   -2.148000
C      -2.207000   -2.293000   -2.717000
C       2.343000    0.755000   -0.598000
C       2.801000    0.289000   -1.823000
C       3.331000    1.133000    0.300000
C       4.152000    0.182000   -2.143000
C       4.694000    1.047000    0.040000
C       5.103000    0.567000   -1.202000
F      -2.269000    6.249000    0.531000
F      -2.408000    1.119000   -1.587000
F      -3.836000   -0.624000   -3.043000
F      -2.961000   -3.164000   -3.390000
F      -0.604000   -3.970000   -2.280000
F       0.864000   -2.225000   -0.846000
F      -1.768000    1.824000    2.016000
F      -2.950000    4.226000    2.230000
F      -0.392000    5.838000   -1.398000
F       0.795000    3.428000   -1.637000
F       1.926000   -0.096000   -2.772000
F       4.551000   -0.278000   -3.333000
F       6.403000    0.478000   -1.489000
F       5.606000    1.415000    0.947000
F       2.978000    1.576000    1.534000
Al      0.434000    0.727000    0.010000

69
ts4a
Si     -2.124000    1.509000    0.043000
C      -0.901000    0.519000   -0.948000
C       0.175000    1.144000   -1.598000
C      -1.066000   -0.867000   -1.113000
C       1.042000    0.417000   -2.405000
H       0.318000    2.213000   -1.497000
C      -0.205000   -1.597000   -1.930000
H      -1.876000   -1.389000   -0.605000
C       0.846000   -0.952000   -2.581000
H       1.852000    0.928000   -2.917000
H      -0.354000   -2.665000   -2.060000
H       1.511000   -1.518000   -3.228000
C      -2.741000    0.561000    1.535000
H      -3.562000    1.098000    2.019000
H      -3.093000   -0.444000    1.283000
H      -1.929000    0.458000    2.263000
C      -1.747000    3.277000    0.469000
H      -0.900000    3.664000   -0.100000
H      -2.612000    3.895000    0.211000
H      -1.547000    3.370000    1.541000
C      -7.244000    2.180000   -3.062000
C      -6.049000    2.092000   -2.373000
C      -5.196000    0.994000   -2.613000
C      -5.562000   -0.010000   -3.532000
C      -6.786000    0.068000   -4.181000
C      -7.614000    1.168000   -3.958000
H      -7.889000    3.041000   -2.921000
H      -5.721000    2.882000   -1.706000
H      -4.887000   -0.838000   -3.727000
H      -7.067000   -0.693000   -4.900000
H      -8.550000    1.252000   -4.503000
C      -3.935000    0.882000   -1.954000
O      -3.684000    1.517000   -0.892000
H      -3.167000    0.217000   -2.366000
H      -1.977000    2.813000   -2.122000
C      -2.884000    5.347000   -3.298000
C      -3.833000    5.572000   -2.313000
C      -2.643000    6.422000   -4.144000
C      -4.512000    6.775000   -2.149000
C      -3.287000    7.651000   -4.028000
C      -4.229000    7.824000   -3.017000
C      -3.039000    2.391000   -4.775000
C      -4.257000    2.718000   -5.358000
C      -2.576000    1.108000   -5.040000
C      -4.976000    1.839000   -6.162000
C      -3.251000    0.189000   -5.837000
C      -4.466000    0.566000   -6.399000
C      -0.060000    3.693000   -4.111000
C       0.434000    3.260000   -5.335000
C       0.900000    4.100000   -3.197000
C       1.794000    3.209000   -5.635000
C       2.270000    4.069000   -3.436000
C       2.715000    3.618000   -4.675000
F      -4.863000    8.991000   -2.885000
F      -4.826000    3.915000   -5.130000
F      -6.181000    2.162000   -6.648000
F      -5.181000   -0.315000   -7.105000
F      -2.795000   -1.057000   -6.016000
F      -1.432000    0.678000   -4.466000
F      -4.166000    4.578000   -1.443000
F      -5.425000    6.935000   -1.182000
F      -3.023000    8.659000   -4.865000
F      -1.758000    6.293000   -5.150000
F      -0.408000    2.854000   -6.303000
F       2.227000    2.778000   -6.824000
F       4.022000    3.583000   -4.944000
F       3.152000    4.463000   -2.511000
F       0.514000    4.524000   -1.965000
Al     -1.976000    3.573000   -3.527000

69
8a
Si      2.659000   -0.237000    3.007000
H      -0.316000    0.190000    1.259000
C       3.548000   -0.529000    1.378000
C       4.135000    0.528000    0.666000
C       3.570000   -1.804000    0.786000
C       4.695000    0.329000   -0.596000
H       4.159000    1.524000    1.100000
C       4.111000   -2.009000   -0.480000
H       3.154000   -2.653000    1.324000
C       4.670000   -0.938000   -1.176000
H       5.140000    1.165000   -1.128000
H       4.081000   -2.996000   -0.931000
H       5.086000   -1.091000   -2.168000
C       3.025000   -1.619000    4.216000
H       2.459000   -1.475000    5.141000
H       2.738000   -2.590000    3.801000
H       4.091000   -1.655000    4.466000
C       3.061000    1.445000    3.714000
H       2.797000    2.242000    3.014000
H       2.489000    1.608000    4.633000
H       4.125000    1.531000    3.956000
C      -2.611000   -2.916000    2.267000
C      -1.810000   -1.781000    2.160000
C      -0.493000   -1.889000    1.709000
C       0.021000   -3.148000    1.390000
C      -0.776000   -4.285000    1.503000
C      -2.097000   -4.168000    1.934000
H      -3.640000   -2.820000    2.599000
H      -2.206000   -0.803000    2.412000
H       1.036000   -3.231000    1.013000
H      -0.375000   -5.256000    1.228000
H      -2.726000   -5.051000    2.001000
C       0.363000   -0.660000    1.540000
O       0.994000   -0.259000    2.716000
H       1.082000   -0.809000    0.724000
C      -2.494000    1.488000   -0.087000
C      -2.889000    1.803000    1.205000
C      -3.408000    1.756000   -1.096000
C      -4.140000    2.341000    1.493000
C      -4.666000    2.296000   -0.867000
C      -5.027000    2.590000    0.447000
C      -0.829000   -1.162000   -1.380000
C      -1.958000   -1.973000   -1.286000
C       0.351000   -1.799000   -1.758000
C      -1.930000   -3.340000   -1.538000
C       0.430000   -3.162000   -2.014000
C      -0.724000   -3.932000   -1.902000
C       0.757000    1.806000   -0.993000
C       1.395000    1.862000   -2.227000
C       1.354000    2.513000    0.043000
C       2.582000    2.555000   -2.433000
C       2.533000    3.229000   -0.115000
C       3.152000    3.236000   -1.360000
F      -6.223000    3.110000    0.705000
F      -3.130000   -1.451000   -0.896000
F      -3.022000   -4.091000   -1.404000
F      -0.668000   -5.244000   -2.113000
F       1.592000   -3.741000   -2.329000
F       1.499000   -1.103000   -1.816000
F      -2.062000    1.570000    2.241000
F      -4.498000    2.624000    2.746000
F      -5.517000    2.540000   -1.863000
F      -3.051000    1.474000   -2.370000
F       0.859000    1.215000   -3.276000
F       3.188000    2.562000   -3.619000
F       4.320000    3.857000   -1.517000
F       3.119000    3.835000    0.923000
F       0.805000    2.483000    1.271000
Al     -0.820000    0.679000   -0.712000

64
10c6f5
Re      0.655000   -1.251000   -0.154000
C       0.372000    0.141000    1.092000
O       0.240000    1.021000    1.845000
N      -0.697000   -0.715000   -1.402000
N       1.092000   -2.713000   -1.800000
N       2.442000   -0.722000   -0.560000
C      -1.552000    0.412000   -1.313000
C      -1.060000    1.716000   -1.204000
C      -1.914000    2.807000   -1.086000
C      -3.291000    2.613000   -1.143000
C      -3.807000    1.330000   -1.309000
C      -2.940000    0.246000   -1.353000
F       0.260000    1.933000   -1.199000
F      -1.418000    4.031000   -0.939000
F      -4.115000    3.646000   -1.033000
F      -5.119000    1.148000   -1.397000
F      -3.450000   -0.988000   -1.448000
C      -0.784000   -1.408000   -2.708000
H      -0.290000   -0.793000   -3.471000
H      -1.830000   -1.517000   -3.007000
C      -0.167000   -2.787000   -2.585000
H      -0.850000   -3.434000   -2.026000
H       0.009000   -3.236000   -3.571000
C       1.509000   -4.062000   -1.366000
H       1.710000   -4.707000   -2.230000
H       2.409000   -3.988000   -0.754000
C       2.185000   -2.055000   -2.570000
H       1.746000   -1.244000   -3.155000
H       2.654000   -2.766000   -3.261000
C       3.189000   -1.450000   -1.610000
H       3.824000   -2.208000   -1.135000
H       3.843000   -0.766000   -2.156000
C       3.104000    0.405000   -0.021000
C       3.482000    0.439000    1.323000
C       4.069000    1.569000    1.878000
C       4.302000    2.686000    1.076000
C       3.941000    2.672000   -0.272000
C       3.351000    1.533000   -0.806000
F       3.248000   -0.624000    2.101000
F       4.412000    1.588000    3.160000
F       4.862000    3.767000    1.596000
F       4.155000    3.740000   -1.030000
F       2.989000    1.518000   -2.093000
H       0.716000   -4.507000   -0.763000
C      -0.003000   -3.486000    2.006000
N       0.368000   -2.694000    1.242000
C      -0.465000   -4.452000    2.973000
H      -1.553000   -4.345000    3.020000
H      -0.196000   -5.469000    2.674000
H      -0.036000   -4.228000    3.955000
O      -2.614000   -2.461000    1.852000
C      -2.461000   -1.284000    2.152000
H      -1.502000   -0.947000    2.598000
C      -3.457000   -0.227000    1.974000
C      -4.751000   -0.536000    1.528000
C      -3.108000    1.099000    2.269000
C      -5.689000    0.475000    1.391000
H      -4.994000   -1.570000    1.304000
C      -4.048000    2.113000    2.109000
H      -2.104000    1.331000    2.612000
C      -5.336000    1.799000    1.676000
H      -6.693000    0.245000    1.048000
H      -3.781000    3.142000    2.324000
H      -6.070000    2.590000    1.552000

64
ts5c6f5
Re      0.566000   -1.243000   -0.149000
C       0.318000    0.098000    1.163000
O       0.178000    0.934000    1.961000
N      -0.703000   -0.531000   -1.412000
N       0.920000   -2.650000   -1.865000
N       2.359000   -0.760000   -0.552000
C      -1.517000    0.614000   -1.245000
C      -0.976000    1.878000   -0.990000
C      -1.781000    2.989000   -0.765000
C      -3.165000    2.865000   -0.858000
C      -3.731000    1.633000   -1.174000
C      -2.911000    0.523000   -1.336000
F       0.352000    2.040000   -0.940000
F      -1.234000    4.167000   -0.489000
F      -3.944000    3.920000   -0.658000
F      -5.049000    1.521000   -1.301000
F      -3.478000   -0.662000   -1.591000
C      -0.820000   -1.155000   -2.748000
H      -0.250000   -0.557000   -3.470000
H      -1.859000   -1.162000   -3.082000
C      -0.329000   -2.585000   -2.669000
H      -1.075000   -3.188000   -2.142000
H      -0.173000   -3.013000   -3.668000
C       1.219000   -4.049000   -1.501000
H       1.355000   -4.666000   -2.397000
H       2.128000   -4.084000   -0.897000
C       2.071000   -2.044000   -2.593000
H       1.700000   -1.195000   -3.170000
H       2.515000   -2.767000   -3.287000
C       3.083000   -1.521000   -1.595000
H       3.646000   -2.329000   -1.110000
H       3.803000   -0.879000   -2.108000
C       3.039000    0.369000   -0.044000
C       3.421000    0.440000    1.298000
C       4.023000    1.581000    1.814000
C       4.268000    2.668000    0.977000
C       3.906000    2.616000   -0.370000
C       3.301000    1.468000   -0.865000
F       3.183000   -0.596000    2.109000
F       4.373000    1.634000    3.094000
F       4.844000    3.757000    1.462000
F       4.130000    3.657000   -1.161000
F       2.933000    1.416000   -2.149000
H       0.393000   -4.449000   -0.910000
C       0.444000   -3.577000    2.027000
N       0.625000   -2.733000    1.254000
C       0.163000   -4.611000    2.995000
H      -0.922000   -4.760000    3.012000
H       0.651000   -5.549000    2.716000
H       0.499000   -4.302000    3.989000
O      -2.242000   -2.504000    1.038000
C      -2.324000   -1.522000    1.769000
H      -1.501000   -1.295000    2.480000
C      -3.427000   -0.566000    1.794000
C      -4.645000   -0.858000    1.161000
C      -3.241000    0.662000    2.445000
C      -5.671000    0.075000    1.190000
H      -4.761000   -1.812000    0.659000
C      -4.263000    1.607000    2.441000
H      -2.292000    0.880000    2.927000
C      -5.477000    1.308000    1.821000
H      -6.619000   -0.143000    0.708000
H      -4.120000    2.567000    2.925000
H      -6.277000    2.042000    1.824000

64
11c6f5
Re      0.122000   -1.025000   -0.214000
C       0.355000    0.038000    1.316000
O       0.486000    0.731000    2.246000
N      -0.635000    0.391000   -1.324000
N      -0.059000   -2.109000   -2.307000
N       1.979000   -1.169000   -0.685000
C      -0.950000    1.701000   -0.891000
C       0.038000    2.600000   -0.476000
C      -0.282000    3.848000    0.048000
C      -1.617000    4.235000    0.149000
C      -2.622000    3.368000   -0.275000
C      -2.279000    2.130000   -0.802000
F       1.325000    2.252000   -0.548000
F       0.679000    4.672000    0.448000
F      -1.932000    5.419000    0.656000
F      -3.903000    3.710000   -0.151000
F      -3.262000    1.300000   -1.190000
C      -0.944000    0.154000   -2.753000
H      -0.138000    0.586000   -3.361000
H      -1.870000    0.662000   -3.037000
C      -1.113000   -1.335000   -3.009000
H      -2.069000   -1.660000   -2.590000
H      -1.110000   -1.553000   -4.086000
C      -0.416000   -3.536000   -2.240000
H      -0.558000   -3.958000   -3.244000
H       0.378000   -4.085000   -1.731000
C       1.287000   -1.917000   -2.915000
H       1.334000   -0.909000   -3.333000
H       1.452000   -2.636000   -3.726000
C       2.357000   -2.025000   -1.842000
H       2.475000   -3.057000   -1.488000
H       3.319000   -1.705000   -2.250000
C       3.065000   -0.491000   -0.081000
C       3.463000   -0.753000    1.231000
C       4.477000   -0.021000    1.838000
C       5.126000    0.983000    1.122000
C       4.757000    1.253000   -0.196000
C       3.737000    0.515000   -0.781000
F       2.854000   -1.718000    1.931000
F       4.838000   -0.286000    3.089000
F       6.098000    1.680000    1.693000
F       5.370000    2.215000   -0.876000
F       3.367000    0.784000   -2.038000
H      -1.337000   -3.647000   -1.663000
C       0.169000   -3.780000    1.561000
N       0.133000   -2.821000    0.913000
C       0.231000   -4.958000    2.401000
H      -0.565000   -4.913000    3.150000
H       0.116000   -5.866000    1.804000
H       1.197000   -4.982000    2.915000
O      -2.259000   -1.505000    0.381000
C      -2.955000   -0.597000    0.859000
H      -2.470000    0.338000    1.183000
C      -4.391000   -0.667000    1.018000
C      -5.100000   -1.849000    0.743000
C      -5.074000    0.491000    1.425000
C      -6.478000   -1.870000    0.889000
H      -4.553000   -2.731000    0.425000
C      -6.456000    0.466000    1.560000
H      -4.522000    1.409000    1.609000
C      -7.153000   -0.714000    1.297000
H      -7.035000   -2.779000    0.686000
H      -6.990000    1.359000    1.867000
H      -8.234000   -0.734000    1.407000

82
10mes
Re     -0.809000   -0.859000   -0.101000
C      -0.283000    0.653000    0.901000
O       0.030000    1.601000    1.506000
N      -2.669000   -0.422000   -0.129000
N      -1.529000   -2.474000   -1.473000
N       0.259000   -0.461000   -1.635000
C      -3.267000    0.783000    0.367000
C      -3.633000    1.818000   -0.509000
C      -4.175000    2.984000    0.036000
C      -4.379000    3.136000    1.407000
C      -4.030000    2.074000    2.247000
C      -3.473000    0.897000    1.755000
C      -3.606000   -1.306000   -0.846000
H      -3.942000   -0.833000   -1.776000
H      -4.501000   -1.447000   -0.229000
C      -2.957000   -2.655000   -1.112000
H      -2.969000   -3.253000   -0.196000
H      -3.496000   -3.212000   -1.891000
C      -0.805000   -3.757000   -1.394000
H      -1.207000   -4.482000   -2.113000
H      -0.898000   -4.163000   -0.386000
H       0.254000   -3.592000   -1.601000
C      -1.349000   -1.860000   -2.817000
H      -2.119000   -1.095000   -2.938000
H      -1.483000   -2.609000   -3.608000
C       0.019000   -1.203000   -2.885000
H       0.816000   -1.940000   -3.046000
H       0.053000   -0.510000   -3.734000
C       1.393000    0.415000   -1.684000
C       2.675000   -0.133000   -1.509000
C       3.777000    0.723000   -1.581000
C       3.636000    2.091000   -1.804000
C       2.344000    2.606000   -1.954000
C       1.215000    1.791000   -1.911000
C      -0.159000    2.364000   -2.102000
H      -0.781000    2.235000   -1.211000
H      -0.113000    3.432000   -2.328000
H      -0.678000    1.868000   -2.928000
C       2.891000   -1.603000   -1.268000
H       3.796000   -1.769000   -0.680000
H       2.060000   -2.054000   -0.718000
H       3.010000   -2.150000   -2.211000
C       4.834000    2.994000   -1.898000
H       4.997000    3.319000   -2.931000
H       4.701000    3.896000   -1.292000
H       5.742000    2.491000   -1.557000
C      -3.092000   -0.216000    2.695000
H      -3.342000   -1.199000    2.284000
H      -2.013000   -0.215000    2.888000
H      -3.600000   -0.105000    3.656000
C      -3.468000    1.701000   -2.000000
H      -2.660000    1.014000   -2.261000
H      -4.391000    1.345000   -2.474000
H      -3.233000    2.672000   -2.444000
C      -4.937000    4.412000    1.975000
H      -5.473000    4.991000    1.219000
H      -5.626000    4.214000    2.802000
H      -4.133000    5.045000    2.368000
H      -4.195000    2.169000    3.318000
H      -4.447000    3.796000   -0.635000
H       2.214000    3.673000   -2.122000
H       4.770000    0.309000   -1.430000
N      -0.235000   -2.181000    1.327000
C       0.237000   -2.914000    2.097000
C       0.735000   -3.857000    3.073000
H       1.548000   -4.431000    2.623000
H       1.133000   -3.319000    3.937000
H      -0.072000   -4.529000    3.382000
O       2.761000   -2.075000    2.015000
C       2.670000   -0.854000    2.005000
H       1.684000   -0.372000    2.159000
C       3.777000    0.073000    1.781000
C       3.516000    1.449000    1.748000
C       5.080000   -0.408000    1.581000
C       4.557000    2.342000    1.520000
H       2.500000    1.809000    1.884000
C       6.114000    0.488000    1.349000
H       5.254000   -1.479000    1.617000
C       5.851000    1.862000    1.321000
H       4.361000    3.409000    1.488000
H       7.126000    0.126000    1.196000
H       6.663000    2.561000    1.143000

82
ts5mes
Re     -0.813000   -0.840000   -0.127000
C      -0.385000    0.573000    1.054000
O      -0.125000    1.451000    1.776000
N      -2.699000   -0.582000   -0.087000
N      -1.428000   -2.357000   -1.657000
N       0.099000   -0.132000   -1.667000
C      -3.381000    0.543000    0.483000
C      -3.826000    1.598000   -0.331000
C      -4.448000    2.687000    0.282000
C      -4.656000    2.742000    1.661000
C      -4.227000    1.661000    2.436000
C      -3.588000    0.558000    1.875000
C      -3.579000   -1.503000   -0.827000
H      -4.026000   -0.993000   -1.688000
H      -4.411000   -1.796000   -0.175000
C      -2.802000   -2.740000   -1.253000
H      -2.696000   -3.419000   -0.401000
H      -3.319000   -3.277000   -2.059000
C      -0.565000   -3.547000   -1.763000
H      -0.941000   -4.243000   -2.524000
H      -0.530000   -4.055000   -0.798000
H       0.448000   -3.239000   -2.027000
C      -1.405000   -1.582000   -2.927000
H      -2.272000   -0.919000   -2.926000
H      -1.490000   -2.251000   -3.793000
C      -0.136000   -0.748000   -2.984000
H       0.723000   -1.355000   -3.293000
H      -0.252000    0.039000   -3.739000
C       1.178000    0.812000   -1.645000
C       2.504000    0.337000   -1.711000
C       3.549000    1.261000   -1.647000
C       3.321000    2.630000   -1.503000
C       1.997000    3.069000   -1.446000
C       0.916000    2.189000   -1.533000
C      -0.490000    2.716000   -1.536000
H      -1.093000    2.309000   -0.721000
H      -0.499000    3.804000   -1.448000
H      -0.995000    2.451000   -2.470000
C       2.833000   -1.129000   -1.809000
H       3.802000   -1.333000   -1.348000
H       2.089000   -1.737000   -1.287000
H       2.893000   -1.464000   -2.852000
C       4.470000    3.597000   -1.431000
H       4.792000    3.897000   -2.435000
H       4.198000    4.507000   -0.889000
H       5.335000    3.146000   -0.933000
C      -3.123000   -0.578000    2.745000
H      -3.290000   -1.550000    2.270000
H      -2.048000   -0.502000    2.946000
H      -3.643000   -0.569000    3.706000
C      -3.652000    1.579000   -1.825000
H      -2.756000    1.023000   -2.113000
H      -4.517000    1.125000   -2.323000
H      -3.554000    2.594000   -2.218000
C      -5.300000    3.940000    2.303000
H      -5.898000    4.510000    1.587000
H      -5.951000    3.647000    3.132000
H      -4.539000    4.616000    2.710000
H      -4.393000    1.680000    3.511000
H      -4.780000    3.516000   -0.339000
H       1.794000    4.132000   -1.343000
H       4.572000    0.894000   -1.672000
N      -0.380000   -2.282000    1.250000
C       0.106000   -3.019000    2.002000
C       0.771000   -3.860000    2.971000
H       1.801000   -3.502000    3.066000
H       0.274000   -3.770000    3.942000
H       0.772000   -4.908000    2.658000
O       2.205000   -1.070000    1.196000
C       2.810000   -0.004000    1.242000
H       2.261000    0.952000    1.164000
C       4.265000    0.117000    1.383000
C       4.835000    1.393000    1.478000
C       5.083000   -1.021000    1.383000
C       6.215000    1.532000    1.576000
H       4.191000    2.268000    1.459000
C       6.462000   -0.880000    1.473000
H       4.618000   -1.998000    1.302000
C       7.026000    0.395000    1.570000
H       6.660000    2.519000    1.653000
H       7.103000   -1.757000    1.468000
H       8.105000    0.503000    1.641000

82
11mes
Re     -0.539000   -0.712000   -0.174000
C      -0.441000    0.443000    1.306000
O      -0.370000    1.159000    2.226000
N      -2.451000   -0.677000   -0.341000
N      -0.877000   -1.951000   -2.130000
N       0.273000    0.462000   -1.513000
C      -3.349000    0.254000    0.292000
C      -3.791000    1.390000   -0.407000
C      -4.634000    2.286000    0.253000
C      -5.056000    2.077000    1.566000
C      -4.619000    0.923000    2.222000
C      -3.770000    0.003000    1.609000
C      -3.157000   -1.592000   -1.263000
H      -3.680000   -1.004000   -2.027000
H      -3.935000   -2.132000   -0.709000
C      -2.192000   -2.591000   -1.898000
H      -2.015000   -3.425000   -1.213000
H      -2.606000   -2.999000   -2.830000
C       0.160000   -2.948000   -2.437000
H      -0.095000   -3.525000   -3.336000
H       0.271000   -3.625000   -1.588000
H       1.113000   -2.440000   -2.593000
C      -0.946000   -0.898000   -3.177000
H      -1.923000   -0.422000   -3.098000
H      -0.868000   -1.342000   -4.178000
C       0.143000    0.143000   -2.953000
H       1.094000   -0.202000   -3.369000
H      -0.122000    1.059000   -3.496000
C       1.245000    1.481000   -1.231000
C       2.620000    1.222000   -1.444000
C       3.556000    2.175000   -1.031000
C       3.184000    3.369000   -0.419000
C       1.819000    3.618000   -0.261000
C       0.839000    2.712000   -0.671000
C      -0.608000    3.101000   -0.562000
H      -1.231000    2.329000   -0.109000
H      -0.722000    4.011000    0.031000
H      -1.019000    3.299000   -1.558000
C       3.136000   -0.046000   -2.073000
H       4.146000   -0.263000   -1.715000
H       2.509000   -0.904000   -1.821000
H       3.194000    0.040000   -3.164000
C       4.216000    4.369000    0.027000
H       4.427000    5.094000   -0.768000
H       3.877000    4.933000    0.900000
H       5.162000    3.880000    0.280000
C      -3.301000   -1.217000    2.355000
H      -3.303000   -2.106000    1.716000
H      -2.275000   -1.084000    2.714000
H      -3.938000   -1.411000    3.221000
C      -3.380000    1.651000   -1.830000
H      -2.344000    1.348000   -2.001000
H      -4.019000    1.112000   -2.541000
H      -3.464000    2.713000   -2.071000
C      -5.936000    3.075000    2.268000
H      -6.512000    3.675000    1.559000
H      -6.640000    2.581000    2.945000
H      -5.334000    3.764000    2.871000
H      -4.946000    0.736000    3.242000
H      -4.969000    3.175000   -0.278000
H       1.501000    4.556000    0.188000
H       4.612000    1.955000   -1.168000
N      -0.520000   -2.483000    0.954000
C      -0.463000   -3.457000    1.579000
C      -0.399000   -4.651000    2.397000
H       0.540000   -4.659000    2.958000
H      -1.232000   -4.652000    3.106000
H      -0.454000   -5.551000    1.777000
O       1.866000   -1.240000    0.457000
C       2.551000   -0.347000    0.978000
H       2.082000    0.600000    1.283000
C       3.981000   -0.465000    1.216000
C       4.655000    0.627000    1.783000
C       4.687000   -1.621000    0.850000
C       6.028000    0.562000    1.986000
H       4.099000    1.525000    2.040000
C       6.058000   -1.681000    1.055000
H       4.145000   -2.449000    0.403000
C       6.726000   -0.591000    1.622000
H       6.556000    1.404000    2.423000
H       6.614000   -2.570000    0.774000
H       7.800000   -0.641000    1.779000

56
9c6f5
Re      0.165000   -1.168000   -0.021000
C       0.030000    0.013000   -1.471000
O      -0.045000    0.786000   -2.340000
N       1.418000   -0.106000    0.985000
N       0.262000   -2.374000    2.121000
N      -1.578000   -0.784000    0.743000
N       1.856000   -2.146000   -1.004000
N      -0.959000   -2.972000   -1.223000
C       2.090000    1.049000    0.501000
C       1.436000    2.272000    0.345000
C       2.086000    3.374000   -0.202000
C       3.420000    3.266000   -0.588000
C       4.096000    2.056000   -0.436000
C       3.426000    0.967000    0.106000
F       0.154000    2.384000    0.695000
F       1.442000    4.525000   -0.353000
F       4.048000    4.312000   -1.107000
F       5.366000    1.945000   -0.815000
F       4.076000   -0.203000    0.237000
C       1.735000   -0.408000    2.403000
H       1.100000    0.225000    3.037000
H       2.774000   -0.140000    2.614000
C       1.536000   -1.889000    2.697000
H       2.338000   -2.454000    2.213000
H       1.584000   -2.079000    3.778000
C       0.239000   -3.840000    2.010000
H       0.351000   -4.319000    2.992000
H       1.048000   -4.165000    1.353000
H      -0.706000   -4.153000    1.564000
C      -0.931000   -1.864000    2.847000
H      -0.678000   -0.904000    3.302000
H      -1.222000   -2.558000    3.645000
C      -2.068000   -1.623000    1.867000
H      -2.454000   -2.569000    1.463000
H      -2.896000   -1.124000    2.377000
C      -2.459000    0.263000    0.375000
C      -3.133000    0.286000   -0.846000
C      -3.927000    1.367000   -1.215000
C      -4.074000    2.444000   -0.343000
C      -3.423000    2.438000    0.890000
C      -2.629000    1.352000    1.233000
F      -3.007000   -0.740000   -1.698000
F      -4.555000    1.367000   -2.386000
F      -4.836000    3.475000   -0.685000
F      -3.555000    3.467000    1.719000
F      -1.989000    1.350000    2.410000
C       2.870000   -2.484000   -1.448000
C       4.161000   -2.848000   -1.992000
H       4.129000   -2.825000   -3.085000
H       4.454000   -3.847000   -1.658000
H       4.897000   -2.119000   -1.639000
C      -1.708000   -3.590000   -1.850000
C      -2.664000   -4.333000   -2.648000
H      -3.518000   -3.687000   -2.868000
H      -3.008000   -5.217000   -2.104000
H      -2.200000   -4.646000   -3.587000

56
ts6c6f5
Re     -0.226000   -1.161000    0.017000
C       0.309000   -0.067000   -1.437000
O       0.663000    0.632000   -2.297000
N       1.526000   -1.326000    0.754000
N      -0.712000   -2.273000    1.909000
N      -1.335000    0.155000    0.843000
N      -1.047000   -2.569000   -1.190000
C       2.646000   -0.604000    0.274000
C       2.995000    0.627000    0.830000
C       4.049000    1.377000    0.323000
C       4.778000    0.883000   -0.760000
C       4.443000   -0.344000   -1.333000
C       3.385000   -1.079000   -0.810000
F       2.267000    1.109000    1.844000
F       4.359000    2.553000    0.854000
F       5.785000    1.588000   -1.252000
F       5.133000   -0.802000   -2.370000
F       3.047000   -2.238000   -1.379000
C       1.725000   -1.958000    2.072000
H       1.817000   -1.179000    2.838000
H       2.664000   -2.522000    2.067000
C       0.567000   -2.901000    2.336000
H       0.692000   -3.802000    1.728000
H       0.524000   -3.200000    3.391000
C      -1.772000   -3.298000    1.801000
H      -1.952000   -3.775000    2.772000
H      -1.459000   -4.058000    1.083000
H      -2.691000   -2.843000    1.431000
C      -1.131000   -1.193000    2.847000
H      -0.235000   -0.664000    3.181000
H      -1.634000   -1.618000    3.724000
C      -2.011000   -0.203000    2.112000
H      -2.997000   -0.622000    1.879000
H      -2.155000    0.683000    2.735000
C      -1.497000    1.494000    0.425000
C      -2.123000    1.814000   -0.782000
C      -2.255000    3.130000   -1.208000
C      -1.752000    4.164000   -0.420000
C      -1.119000    3.873000    0.788000
C      -0.997000    2.549000    1.194000
F      -2.596000    0.838000   -1.570000
F      -2.867000    3.399000   -2.357000
F      -1.877000    5.421000   -0.818000
F      -0.632000    4.854000    1.537000
F      -0.384000    2.273000    2.349000
C      -1.734000   -3.264000   -1.816000
C      -2.622000   -4.114000   -2.571000
H      -2.547000   -3.901000   -3.641000
H      -3.640000   -3.909000   -2.220000
H      -2.384000   -5.165000   -2.387000
N      -4.081000   -1.903000   -0.368000
C      -4.707000   -0.939000   -0.527000
C      -5.488000    0.271000   -0.729000
H      -5.060000    0.848000   -1.552000
H      -5.470000    0.882000    0.178000
H      -6.525000    0.016000   -0.962000

56
12c6f5
Re     -0.226000   -1.161000    0.017000
C       0.309000   -0.067000   -1.437000
O       0.663000    0.632000   -2.297000
N       1.526000   -1.326000    0.754000
N      -0.712000   -2.273000    1.909000
N      -1.335000    0.155000    0.843000
N      -1.047000   -2.569000   -1.190000
C       2.646000   -0.604000    0.274000
C       2.995000    0.627000    0.830000
C       4.049000    1.377000    0.323000
C       4.778000    0.883000   -0.760000
C       4.443000   -0.344000   -1.333000
C       3.385000   -1.079000   -0.810000
F       2.267000    1.109000    1.844000
F       4.359000    2.553000    0.854000
F       5.785000    1.588000   -1.252000
F       5.133000   -0.802000   -2.370000
F       3.047000   -2.238000   -1.379000
C       1.725000   -1.958000    2.072000
H       1.817000   -1.179000    2.838000
H       2.664000   -2.522000    2.067000
C       0.567000   -2.901000    2.336000
H       0.692000   -3.802000    1.728000
H       0.524000   -3.200000    3.391000
C      -1.772000   -3.298000    1.801000
H      -1.952000   -3.775000    2.772000
H      -1.459000   -4.058000    1.083000
H      -2.691000   -2.843000    1.431000
C      -1.131000   -1.193000    2.847000
H      -0.235000   -0.664000    3.181000
H      -1.634000   -1.618000    3.724000
C      -2.011000   -0.203000    2.112000
H      -2.997000   -0.622000    1.879000
H      -2.155000    0.683000    2.735000
C      -1.497000    1.494000    0.425000
C      -2.123000    1.814000   -0.782000
C      -2.255000    3.130000   -1.208000
C      -1.752000    4.164000   -0.420000
C      -1.119000    3.873000    0.788000
C      -0.997000    2.549000    1.194000
F      -2.596000    0.838000   -1.570000
F      -2.867000    3.399000   -2.357000
F      -1.877000    5.421000   -0.818000
F      -0.632000    4.854000    1.537000
F      -0.384000    2.273000    2.349000
C      -1.734000   -3.264000   -1.816000
C      -2.622000   -4.114000   -2.571000
H      -2.547000   -3.901000   -3.641000
H      -3.640000   -3.909000   -2.220000
H      -2.384000   -5.165000   -2.387000
N      -4.081000   -1.903000   -0.368000
C      -4.707000   -0.939000   -0.527000
C      -5.488000    0.271000   -0.729000
H      -5.060000    0.848000   -1.552000
H      -5.470000    0.882000    0.178000
H      -6.525000    0.016000   -0.962000

74
9mes
Re     -0.026000   -0.793000    0.023000
C      -0.083000    0.443000    1.464000
O      -0.106000    1.192000    2.353000
N      -1.827000   -0.446000   -0.593000
N      -0.104000   -2.052000   -1.828000
N       1.221000    0.196000   -1.104000
C      -2.668000    0.660000   -0.235000
C      -2.736000    1.782000   -1.080000
C      -3.527000    2.865000   -0.690000
C      -4.261000    2.858000    0.496000
C      -4.195000    1.718000    1.299000
C      -3.417000    0.613000    0.953000
C      -2.455000   -1.354000   -1.560000
H      -2.738000   -0.792000   -2.460000
H      -3.393000   -1.755000   -1.152000
C      -1.515000   -2.506000   -1.906000
H      -1.623000   -3.316000   -1.181000
H      -1.738000   -2.915000   -2.901000
C       0.817000   -3.200000   -1.854000
H       0.677000   -3.803000   -2.761000
H       0.645000   -3.821000   -0.972000
H       1.845000   -2.837000   -1.821000
C       0.204000   -1.093000   -2.924000
H      -0.692000   -0.498000   -3.095000
H       0.432000   -1.633000   -3.852000
C       1.350000   -0.179000   -2.520000
H       2.315000   -0.655000   -2.725000
H       1.319000    0.727000   -3.138000
C       2.237000    1.089000   -0.628000
C       3.575000    0.651000   -0.521000
C       4.523000    1.501000    0.060000
C       4.197000    2.774000    0.522000
C       2.877000    3.199000    0.361000
C       1.894000    2.396000   -0.216000
C       0.526000    2.975000   -0.442000
H      -0.281000    2.290000   -0.185000
H       0.388000    3.885000    0.144000
H       0.399000    3.238000   -1.498000
C       4.055000   -0.690000   -1.021000
H       4.912000   -1.039000   -0.437000
H       3.281000   -1.456000   -0.969000
H       4.398000   -0.625000   -2.061000
C       5.229000    3.678000    1.138000
H       5.483000    4.500000    0.458000
H       4.860000    4.130000    2.064000
H       6.154000    3.142000    1.366000
C      -3.370000   -0.589000    1.856000
H      -3.432000   -1.521000    1.285000
H      -2.433000   -0.620000    2.422000
H      -4.195000   -0.569000    2.572000
C      -1.978000    1.835000   -2.378000
H      -0.979000    1.409000   -2.263000
H      -2.497000    1.285000   -3.173000
H      -1.869000    2.865000   -2.725000
C      -5.128000    4.026000    0.882000
H      -6.161000    3.870000    0.549000
H      -5.152000    4.164000    1.966000
H      -4.774000    4.956000    0.429000
H      -4.765000    1.687000    2.225000
H      -3.566000    3.741000   -1.334000
H       2.602000    4.200000    0.687000
H       5.552000    1.154000    0.140000
N       1.732000   -1.476000    1.077000
N      -0.767000   -2.432000    1.136000
C       2.711000   -1.532000    1.693000
C      -1.201000   -3.312000    1.751000
C      -1.778000   -4.377000    2.548000
H      -1.137000   -4.587000    3.409000
H      -2.761000   -4.060000    2.910000
H      -1.892000   -5.289000    1.955000
C       3.955000   -1.495000    2.435000
H       4.449000   -0.546000    2.201000
H       3.757000   -1.541000    3.509000
H       4.606000   -2.325000    2.149000

74
ts6mes
Re     -0.133000   -0.835000   -0.022000
C      -0.075000    0.462000    1.352000
O      -0.025000    1.262000    2.199000
N      -1.916000   -0.479000   -0.582000
N      -0.259000   -2.203000   -1.795000
N       1.209000   -0.027000   -1.157000
C      -2.709000    0.658000   -0.213000
C      -2.819000    1.760000   -1.078000
C      -3.566000    2.861000   -0.654000
C      -4.219000    2.882000    0.578000
C      -4.113000    1.757000    1.400000
C      -3.369000    0.639000    1.029000
C      -2.550000   -1.336000   -1.599000
H      -2.723000   -0.765000   -2.518000
H      -3.538000   -1.640000   -1.235000
C      -1.694000   -2.568000   -1.859000
H      -1.862000   -3.311000   -1.075000
H      -1.945000   -3.028000   -2.825000
C       0.590000   -3.406000   -1.734000
H       0.444000   -4.038000   -2.620000
H       0.345000   -3.977000   -0.837000
H       1.637000   -3.108000   -1.673000
C       0.144000   -1.332000   -2.933000
H      -0.690000   -0.662000   -3.146000
H       0.333000   -1.933000   -3.831000
C       1.362000   -0.513000   -2.541000
H       2.280000   -1.101000   -2.655000
H       1.454000    0.345000   -3.217000
C       2.246000    0.880000   -0.751000
C       3.556000    0.392000   -0.558000
C       4.551000    1.280000   -0.141000
C       4.292000    2.628000    0.099000
C       2.987000    3.084000   -0.105000
C       1.961000    2.245000   -0.545000
C       0.612000    2.829000   -0.848000
H      -0.210000    2.275000   -0.392000
H       0.548000    3.863000   -0.501000
H       0.438000    2.831000   -1.929000
C       3.925000   -1.052000   -0.776000
H       4.733000   -1.349000   -0.103000
H       3.082000   -1.716000   -0.579000
H       4.282000   -1.223000   -1.799000
C       5.380000    3.570000    0.535000
H       5.774000    4.130000   -0.321000
H       5.010000    4.304000    1.258000
H       6.219000    3.037000    0.990000
C      -3.272000   -0.549000    1.947000
H      -3.308000   -1.492000    1.393000
H      -2.327000   -0.541000    2.501000
H      -4.087000   -0.544000    2.675000
C      -2.153000    1.781000   -2.427000
H      -1.206000    1.236000   -2.409000
H      -2.795000    1.338000   -3.199000
H      -1.942000    2.806000   -2.740000
C      -5.045000    4.067000    1.000000
H      -6.105000    3.898000    0.779000
H      -4.962000    4.249000    2.075000
H      -4.741000    4.977000    0.476000
H      -4.623000    1.752000    2.361000
H      -3.637000    3.726000   -1.309000
H       2.762000    4.135000    0.063000
H       5.558000    0.897000    0.011000
N      -0.493000   -2.425000    1.241000
C      -0.572000   -3.314000    1.981000
C      -0.635000   -4.395000    2.941000
H       0.360000   -4.526000    3.379000
H      -1.341000   -4.144000    3.738000
H      -0.943000   -5.328000    2.462000
N       2.214000   -1.629000    1.809000
C       2.613000   -0.644000    2.280000
C       3.075000    0.613000    2.838000
H       2.767000    1.423000    2.169000
H       2.631000    0.770000    3.824000
H       4.164000    0.614000    2.914000

74
12mes
Re     -0.170000   -0.863000   -0.053000
C      -0.104000    0.603000    1.137000
O      -0.084000    1.526000    1.849000
N      -2.020000   -0.669000   -0.485000
N      -0.328000   -2.432000   -1.641000
N       1.142000   -0.199000   -1.276000
C      -2.878000    0.405000   -0.077000
C      -3.170000    1.463000   -0.953000
C      -3.974000    2.505000   -0.487000
C      -4.508000    2.509000    0.802000
C      -4.215000    1.429000    1.640000
C      -3.406000    0.372000    1.227000
C      -2.638000   -1.598000   -1.449000
H      -2.824000   -1.091000   -2.402000
H      -3.618000   -1.904000   -1.065000
C      -1.759000   -2.825000   -1.631000
H      -1.888000   -3.497000   -0.777000
H      -2.025000   -3.376000   -2.543000
C       0.540000   -3.610000   -1.461000
H       0.422000   -4.319000   -2.291000
H       0.284000   -4.107000   -0.525000
H       1.582000   -3.289000   -1.406000
C       0.054000   -1.687000   -2.871000
H      -0.773000   -1.021000   -3.127000
H       0.210000   -2.376000   -3.711000
C       1.293000   -0.854000   -2.588000
H       2.204000   -1.466000   -2.605000
H       1.410000   -0.092000   -3.367000
C       2.133000    0.800000   -1.006000
C       3.405000    0.385000   -0.570000
C       4.378000    1.361000   -0.338000
C       4.119000    2.721000   -0.509000
C       2.837000    3.100000   -0.918000
C       1.837000    2.163000   -1.182000
C       0.476000    2.595000   -1.643000
H      -0.304000    2.307000   -0.932000
H       0.430000    3.679000   -1.774000
H       0.223000    2.129000   -2.601000
C       3.736000   -1.067000   -0.354000
H       4.550000   -1.176000    0.365000
H       2.878000   -1.618000    0.042000
H       4.054000   -1.551000   -1.286000
C       5.187000    3.754000   -0.271000
H       5.650000    4.058000   -1.217000
H       4.776000    4.656000    0.192000
H       5.983000    3.371000    0.374000
C      -3.093000   -0.760000    2.168000
H      -3.101000   -1.728000    1.657000
H      -2.097000   -0.640000    2.609000
H      -3.816000   -0.797000    2.986000
C      -2.647000    1.500000   -2.364000
H      -1.710000    0.946000   -2.458000
H      -3.372000    1.074000   -3.068000
H      -2.457000    2.528000   -2.683000
C      -5.398000    3.625000    1.274000
H      -6.453000    3.334000    1.209000
H      -5.196000    3.883000    2.318000
H      -5.268000    4.527000    0.670000
H      -4.626000    1.412000    2.647000
H      -4.190000    3.337000   -1.154000
H       2.611000    4.156000   -1.047000
H       5.364000    1.045000   -0.002000
N       0.271000   -2.192000    1.415000
C       0.708000   -2.848000    2.268000
C       1.277000   -3.595000    3.364000
H       2.189000   -3.065000    3.659000
H       0.578000   -3.598000    4.206000
H       1.506000   -4.623000    3.072000
N       2.720000   -0.740000    2.791000
C       2.789000    0.416000    2.731000
C       2.871000    1.865000    2.664000
H       2.510000    2.207000    1.692000
H       2.249000    2.305000    3.448000
H       3.907000    2.187000    2.792000

71
13c6f5
Re     -0.427000   -0.663000   -0.032000
C      -0.103000   -0.422000    1.822000
O       0.118000   -0.301000    2.956000
N       1.396000   -0.440000   -0.592000
N      -0.630000   -1.145000   -2.220000
N      -1.014000   -2.468000    0.119000
C       2.493000   -0.178000    0.264000
C       2.908000   -1.088000    1.238000
C       3.926000   -0.779000    2.133000
C       4.577000    0.450000    2.040000
C       4.200000    1.365000    1.057000
C       3.173000    1.040000    0.182000
F       2.291000   -2.269000    1.344000
F       4.287000   -1.654000    3.064000
F       5.552000    0.751000    2.885000
F       4.809000    2.543000    0.969000
F       2.804000    1.933000   -0.748000
C       1.779000   -0.680000   -1.997000
H       2.237000   -1.674000   -2.080000
H       2.532000    0.050000   -2.311000
C       0.554000   -0.534000   -2.879000
H       0.327000    0.527000   -3.008000
H       0.719000   -0.972000   -3.872000
C      -1.869000   -0.666000   -2.864000
H      -1.892000   -0.941000   -3.925000
H      -2.735000   -1.101000   -2.361000
C      -0.560000   -2.634000   -2.257000
H       0.483000   -2.927000   -2.117000
H      -0.899000   -3.013000   -3.229000
C      -1.366000   -3.211000   -1.111000
H      -2.447000   -3.131000   -1.278000
H      -1.127000   -4.272000   -0.999000
C      -1.020000   -3.226000    1.311000
C      -1.908000   -2.929000    2.347000
C      -1.869000   -3.623000    3.551000
C      -0.937000   -4.646000    3.724000
C      -0.048000   -4.969000    2.698000
C      -0.101000   -4.260000    1.505000
F      -2.799000   -1.945000    2.192000
F      -2.715000   -3.322000    4.528000
F      -0.895000   -5.313000    4.867000
F       0.842000   -5.938000    2.869000
F       0.758000   -4.555000    0.523000
H      -1.922000    0.420000   -2.770000
C      -2.696000    1.564000   -0.127000
N      -1.939000    0.687000   -0.048000
C      -3.633000    2.653000   -0.239000
H      -3.648000    3.234000    0.687000
H      -3.315000    3.300000   -1.065000
H      -4.632000    2.256000   -0.444000
Si      0.393000    3.316000    1.262000
H       0.784000    1.894000    1.050000
C      -0.906000    3.369000    2.622000
H      -1.350000    4.365000    2.726000
H      -1.710000    2.651000    2.426000
H      -0.462000    3.101000    3.585000
C       1.912000    4.331000    1.680000
H       2.705000    4.166000    0.946000
H       1.682000    5.401000    1.699000
H       2.301000    4.054000    2.666000
C      -0.386000    3.837000   -0.378000
C      -1.139000    5.015000   -0.501000
C      -0.248000    3.029000   -1.519000
C      -1.741000    5.369000   -1.710000
H      -1.263000    5.674000    0.356000
C      -0.855000    3.366000   -2.728000
H       0.354000    2.125000   -1.450000
C      -1.608000    4.538000   -2.825000
H      -2.312000    6.290000   -1.785000
H      -0.729000    2.733000   -3.603000
H      -2.075000    4.811000   -3.766000

71
ts7c6f5
Re     -0.383000   -0.620000    0.002000
C      -0.082000   -0.396000    1.860000
O       0.133000   -0.272000    2.996000
N       1.468000   -0.551000   -0.518000
N      -0.562000   -1.088000   -2.200000
N      -1.062000   -2.392000    0.128000
C       2.543000   -0.265000    0.352000
C       2.912000   -1.124000    1.388000
C       3.908000   -0.780000    2.296000
C       4.579000    0.433000    2.157000
C       4.247000    1.298000    1.114000
C       3.242000    0.939000    0.227000
F       2.271000   -2.287000    1.544000
F       4.226000   -1.605000    3.286000
F       5.533000    0.767000    3.015000
F       4.878000    2.461000    0.982000
F       2.915000    1.782000   -0.765000
C       1.869000   -0.830000   -1.909000
H       2.233000   -1.863000   -1.977000
H       2.693000   -0.176000   -2.207000
C       0.687000   -0.578000   -2.825000
H       0.557000    0.499000   -2.956000
H       0.840000   -1.028000   -3.815000
C      -1.737000   -0.512000   -2.883000
H      -1.738000   -0.773000   -3.949000
H      -2.651000   -0.890000   -2.421000
C      -0.610000   -2.578000   -2.244000
H       0.404000   -2.954000   -2.090000
H      -0.966000   -2.924000   -3.221000
C      -1.472000   -3.091000   -1.109000
H      -2.539000   -2.909000   -1.281000
H      -1.333000   -4.169000   -1.004000
C      -1.047000   -3.178000    1.302000
C      -1.893000   -2.891000    2.375000
C      -1.822000   -3.616000    3.559000
C      -0.901000   -4.657000    3.674000
C      -0.053000   -4.968000    2.610000
C      -0.138000   -4.230000    1.438000
F      -2.772000   -1.889000    2.275000
F      -2.628000   -3.327000    4.573000
F      -0.830000   -5.352000    4.799000
F       0.828000   -5.953000    2.727000
F       0.683000   -4.507000    0.419000
H      -1.719000    0.574000   -2.776000
C      -2.737000    1.530000   -0.144000
N      -1.945000    0.688000   -0.041000
C      -3.718000    2.579000   -0.281000
H      -3.761000    3.174000    0.635000
H      -3.423000    3.225000   -1.116000
H      -4.699000    2.139000   -0.482000
Si      0.362000    3.207000    1.061000
H       0.673000    1.789000    0.690000
C      -0.816000    3.175000    2.526000
H      -1.197000    4.174000    2.762000
H      -1.669000    2.516000    2.335000
H      -0.304000    2.793000    3.415000
C       1.952000    4.121000    1.446000
H       2.675000    4.014000    0.633000
H       1.762000    5.188000    1.599000
H       2.408000    3.727000    2.360000
C      -0.513000    3.849000   -0.480000
C      -1.279000    5.026000   -0.485000
C      -0.431000    3.118000   -1.677000
C      -1.943000    5.451000   -1.636000
H      -1.363000    5.624000    0.420000
C      -1.097000    3.530000   -2.831000
H       0.168000    2.210000   -1.695000
C      -1.859000    4.700000   -2.810000
H      -2.525000    6.368000   -1.620000
H      -1.011000    2.955000   -3.749000
H      -2.375000    5.032000   -3.706000

71
14c6f5
Re     -0.170000   -0.415000    0.096000
C       0.057000   -0.242000    1.961000
O       0.234000   -0.182000    3.111000
N       1.710000   -0.681000   -0.303000
N      -0.258000   -0.931000   -2.166000
N      -1.013000   -2.137000    0.168000
C       2.768000   -0.488000    0.614000
C       2.965000   -1.334000    1.708000
C       3.940000   -1.068000    2.664000
C       4.758000    0.052000    2.524000
C       4.596000    0.900000    1.429000
C       3.618000    0.614000    0.487000
F       2.181000   -2.403000    1.869000
F       4.096000   -1.878000    3.704000
F       5.687000    0.314000    3.433000
F       5.355000    1.985000    1.300000
F       3.460000    1.435000   -0.562000
C       2.153000   -1.030000   -1.667000
H       2.342000   -2.111000   -1.710000
H       3.095000   -0.529000   -1.910000
C       1.098000   -0.598000   -2.670000
H       1.135000    0.490000   -2.778000
H       1.273000   -1.052000   -3.655000
C      -1.287000   -0.225000   -2.953000
H      -1.197000   -0.462000   -4.021000
H      -2.277000   -0.522000   -2.605000
C      -0.510000   -2.401000   -2.193000
H       0.430000   -2.916000   -1.987000
H      -0.870000   -2.712000   -3.181000
C      -1.485000   -2.760000   -1.088000
H      -2.500000   -2.400000   -1.303000
H      -1.539000   -3.846000   -0.980000
C      -1.107000   -2.954000    1.318000
C      -1.941000   -2.620000    2.388000
C      -1.963000   -3.385000    3.549000
C      -1.154000   -4.516000    3.644000
C      -0.323000   -4.877000    2.583000
C      -0.312000   -4.096000    1.435000
F      -2.718000   -1.535000    2.309000
F      -2.757000   -3.048000    4.558000
F      -1.174000   -5.252000    4.746000
F       0.455000   -5.948000    2.680000
F       0.499000   -4.422000    0.421000
H      -1.185000    0.851000   -2.806000
C      -2.879000    1.340000   -0.191000
N      -1.938000    0.684000   -0.024000
C      -4.050000    2.154000   -0.423000
H      -4.298000    2.722000    0.478000
H      -3.837000    2.854000   -1.238000
H      -4.895000    1.515000   -0.694000
Si      0.355000    3.077000    0.495000
H       0.509000    1.658000   -0.105000
C      -0.319000    2.974000    2.234000
H      -0.496000    3.979000    2.631000
H      -1.260000    2.418000    2.267000
H       0.387000    2.474000    2.902000
C       2.036000    3.889000    0.405000
H       2.418000    3.917000   -0.618000
H       1.941000    4.920000    0.762000
H       2.772000    3.378000    1.031000
C      -0.889000    3.849000   -0.678000
C      -1.839000    4.781000   -0.231000
C      -0.876000    3.523000   -2.044000
C      -2.740000    5.372000   -1.118000
H      -1.877000    5.059000    0.820000
C      -1.784000    4.094000   -2.933000
H      -0.134000    2.821000   -2.420000
C      -2.718000    5.024000   -2.469000
H      -3.458000    6.102000   -0.756000
H      -1.755000    3.833000   -3.987000
H      -3.419000    5.482000   -3.161000

89
13mes
Re     -0.947000   -0.502000   -0.729000
C      -0.268000    0.135000    0.921000
O       0.116000    0.575000    1.929000
N      -2.789000   -0.384000   -0.232000
N      -1.875000   -0.963000   -2.714000
N      -0.178000    0.905000   -1.763000
C      -3.304000    0.131000    1.003000
C      -3.871000    1.415000    1.071000
C      -4.318000    1.876000    2.311000
C      -4.236000    1.098000    3.465000
C      -3.694000   -0.186000    3.357000
C      -3.222000   -0.688000    2.146000
C      -3.826000   -0.716000   -1.228000
H      -4.322000    0.193000   -1.584000
H      -4.600000   -1.322000   -0.743000
C      -3.216000   -1.501000   -2.378000
H      -3.061000   -2.539000   -2.069000
H      -3.875000   -1.500000   -3.257000
C      -1.131000   -1.909000   -3.567000
H      -1.634000   -2.050000   -4.531000
H      -1.054000   -2.871000   -3.059000
H      -0.121000   -1.530000   -3.737000
C      -1.933000    0.376000   -3.363000
H      -2.721000    0.951000   -2.869000
H      -2.192000    0.282000   -4.426000
C      -0.606000    1.088000   -3.161000
H       0.169000    0.716000   -3.844000
H      -0.725000    2.156000   -3.375000
C       0.876000    1.786000   -1.354000
C       2.203000    1.352000   -1.508000
C       3.230000    2.227000   -1.159000
C       2.969000    3.498000   -0.646000
C       1.637000    3.882000   -0.466000
C       0.578000    3.045000   -0.811000
C      -0.845000    3.442000   -0.556000
H      -1.296000    2.785000    0.196000
H      -0.913000    4.469000   -0.192000
H      -1.461000    3.365000   -1.458000
C       2.511000   -0.036000   -1.998000
H       3.589000   -0.195000   -2.068000
H       2.124000   -0.790000   -1.304000
H       2.073000   -0.239000   -2.982000
C       4.086000    4.430000   -0.263000
H       3.944000    5.421000   -0.706000
H       4.127000    4.563000    0.824000
H       5.057000    4.048000   -0.588000
C      -2.630000   -2.071000    2.082000
H      -2.902000   -2.585000    1.155000
H      -1.535000   -2.034000    2.120000
H      -2.970000   -2.677000    2.926000
C      -4.017000    2.293000   -0.142000
H      -3.270000    2.056000   -0.903000
H      -5.013000    2.186000   -0.591000
H      -3.896000    3.347000    0.121000
C      -4.693000    1.629000    4.796000
H      -5.417000    2.440000    4.680000
H      -5.155000    0.845000    5.403000
H      -3.844000    2.024000    5.366000
H      -3.636000   -0.813000    4.243000
H      -4.743000    2.876000    2.372000
H       1.417000    4.860000   -0.044000
H       4.259000    1.894000   -1.260000
N      -0.196000   -2.381000   -0.553000
C       0.191000   -3.473000   -0.466000
C       0.673000   -4.829000   -0.333000
H       1.763000   -4.817000   -0.431000
H       0.415000   -5.212000    0.659000
H       0.242000   -5.476000   -1.102000
C       4.669000   -3.762000    1.636000
H       4.246000   -4.771000    1.597000
H       5.539000   -3.737000    0.972000
H       5.026000   -3.586000    2.657000
Si      3.399000   -2.458000    1.161000
H       2.935000   -2.776000   -0.234000
C       4.163000   -0.747000    1.200000
C       5.422000   -0.521000    0.617000
C       3.552000    0.315000    1.884000
C       6.060000    0.712000    0.737000
H       5.926000   -1.321000    0.079000
C       4.187000    1.550000    2.006000
H       2.573000    0.185000    2.335000
C       5.446000    1.746000    1.445000
H       7.040000    0.862000    0.293000
H       3.696000    2.358000    2.541000
H       5.948000    2.702000    1.553000
C       1.898000   -2.555000    2.297000
H       1.091000   -1.895000    1.970000
H       1.511000   -3.578000    2.353000
H       2.174000   -2.258000    3.314000

89
ts7mes
Re     -0.948000   -0.716000   -0.516000
C      -0.295000    0.314000    0.931000
O       0.080000    0.983000    1.808000
N      -2.794000   -0.317000   -0.230000
N      -1.803000   -1.695000   -2.337000
N      -0.011000    0.266000   -1.863000
C      -3.326000    0.601000    0.734000
C      -3.790000    1.870000    0.346000
C      -4.253000    2.737000    1.337000
C      -4.291000    2.374000    2.683000
C      -3.856000    1.092000    3.030000
C      -3.371000    0.194000    2.082000
C      -3.801000   -0.879000   -1.150000
H      -4.204000   -0.097000   -1.803000
H      -4.645000   -1.255000   -0.560000
C      -3.200000   -2.019000   -1.958000
H      -3.149000   -2.919000   -1.338000
H      -3.809000   -2.245000   -2.843000
C      -1.094000   -2.901000   -2.805000
H      -1.560000   -3.306000   -3.711000
H      -1.116000   -3.660000   -2.021000
H      -0.052000   -2.653000   -3.015000
C      -1.715000   -0.618000   -3.361000
H      -2.479000    0.127000   -3.126000
H      -1.921000   -1.016000   -4.363000
C      -0.347000    0.037000   -3.279000
H       0.430000   -0.574000   -3.758000
H      -0.366000    0.996000   -3.809000
C       1.092000    1.165000   -1.673000
C       2.402000    0.678000   -1.805000
C       3.462000    1.577000   -1.664000
C       3.254000    2.928000   -1.401000
C       1.938000    3.376000   -1.252000
C       0.848000    2.521000   -1.388000
C      -0.555000    3.032000   -1.244000
H      -1.078000    2.551000   -0.411000
H      -0.567000    4.110000   -1.071000
H      -1.140000    2.832000   -2.148000
C       2.695000   -0.761000   -2.132000
H       3.603000   -1.090000   -1.620000
H       1.882000   -1.425000   -1.825000
H       2.857000   -0.898000   -3.209000
C       4.400000    3.894000   -1.294000
H       4.354000    4.643000   -2.093000
H       4.375000    4.434000   -0.341000
H       5.363000    3.384000   -1.364000
C      -2.907000   -1.173000    2.510000
H      -3.170000   -1.939000    1.773000
H      -1.818000   -1.202000    2.628000
H      -3.352000   -1.449000    3.469000
C      -3.811000    2.317000   -1.091000
H      -3.051000    1.804000   -1.684000
H      -4.790000    2.133000   -1.548000
H      -3.617000    3.390000   -1.168000
C      -4.763000    3.337000    3.737000
H      -5.411000    4.111000    3.316000
H      -5.316000    2.824000    4.529000
H      -3.911000    3.841000    4.208000
H      -3.896000    0.782000    4.072000
H      -4.596000    3.727000    1.044000
H       1.755000    4.427000   -1.035000
H       4.479000    1.201000   -1.742000
N      -0.524000   -2.513000    0.336000
C      -0.235000   -3.534000    0.809000
C       0.179000   -4.773000    1.426000
H       1.272000   -4.826000    1.382000
H      -0.129000   -4.785000    2.476000
H      -0.247000   -5.637000    0.908000
C       4.129000   -3.385000    1.790000
H       3.564000   -4.291000    2.037000
H       4.682000   -3.583000    0.866000
H       4.860000   -3.231000    2.590000
Si      3.005000   -1.879000    1.634000
H       2.135000   -2.092000    0.434000
C       4.026000   -0.324000    1.415000
C       5.324000   -0.386000    0.881000
C       3.538000    0.928000    1.823000
C       6.113000    0.758000    0.771000
H       5.738000   -1.340000    0.561000
C       4.325000    2.072000    1.718000
H       2.535000    1.018000    2.229000
C       5.616000    1.987000    1.201000
H       7.118000    0.687000    0.366000
H       3.930000    3.030000    2.043000
H       6.234000    2.878000    1.131000
C       1.874000   -1.748000    3.135000
H       1.176000   -0.912000    3.045000
H       1.290000   -2.664000    3.275000
H       2.465000   -1.594000    4.043000

89
14mes
Re     -0.686000   -0.687000   -0.307000
C      -0.367000    0.373000    1.219000
O      -0.192000    1.036000    2.165000
N      -2.570000   -0.304000   -0.434000
N      -1.245000   -1.744000   -2.282000
N       0.315000    0.385000   -1.576000
C      -3.273000    0.747000    0.249000
C      -3.536000    1.964000   -0.404000
C      -4.189000    2.971000    0.308000
C      -4.599000    2.798000    1.630000
C      -4.350000    1.566000    2.240000
C      -3.694000    0.533000    1.573000
C      -3.428000   -1.034000   -1.388000
H      -3.844000   -0.331000   -2.119000
H      -4.285000   -1.457000   -0.849000
C      -2.654000   -2.153000   -2.080000
H      -2.633000   -3.043000   -1.446000
H      -3.127000   -2.428000   -3.032000
C      -0.401000   -2.895000   -2.645000
H      -0.758000   -3.376000   -3.565000
H      -0.410000   -3.620000   -1.828000
H       0.626000   -2.557000   -2.791000
C      -1.127000   -0.656000   -3.290000
H      -2.005000   -0.018000   -3.187000
H      -1.128000   -1.070000   -4.306000
C       0.128000    0.162000   -3.028000
H       1.007000   -0.325000   -3.463000
H       0.035000    1.136000   -3.524000
C       1.429000    1.258000   -1.308000
C       2.737000    0.803000   -1.568000
C       3.810000    1.664000   -1.335000
C       3.631000    2.950000   -0.836000
C       2.326000    3.370000   -0.572000
C       1.216000    2.559000   -0.811000
C      -0.158000    3.130000   -0.600000
H      -0.860000    2.417000   -0.169000
H      -0.119000    3.999000    0.061000
H      -0.581000    3.463000   -1.554000
C       3.039000   -0.581000   -2.082000
H       3.981000   -0.940000   -1.659000
H       2.257000   -1.296000   -1.813000
H       3.153000   -0.595000   -3.173000
C       4.799000    3.864000   -0.589000
H       4.841000    4.660000   -1.342000
H       4.722000    4.348000    0.390000
H       5.746000    3.320000   -0.623000
C      -3.439000   -0.778000    2.267000
H      -3.648000   -1.627000    1.609000
H      -2.391000   -0.863000    2.575000
H      -4.061000   -0.872000    3.160000
C      -3.132000    2.197000   -1.834000
H      -2.171000    1.724000   -2.052000
H      -3.879000    1.804000   -2.535000
H      -3.034000    3.265000   -2.042000
C      -5.267000    3.912000    2.388000
H      -5.766000    4.615000    1.716000
H      -6.012000    3.528000    3.091000
H      -4.531000    4.479000    2.971000
H      -4.676000    1.405000    3.265000
H      -4.381000    3.920000   -0.188000
H       2.161000    4.371000   -0.181000
H       4.818000    1.299000   -1.514000
N      -1.064000   -2.503000    0.690000
C      -1.332000   -3.505000    1.210000
C      -1.665000   -4.729000    1.909000
H      -0.770000   -5.129000    2.395000
H      -2.415000   -4.515000    2.676000
H      -2.061000   -5.478000    1.217000
C       2.964000   -3.570000    0.527000
H       2.159000   -4.304000    0.421000
H       3.418000   -3.421000   -0.457000
H       3.722000   -3.996000    1.192000
Si      2.300000   -1.957000    1.218000
H       1.256000   -1.551000    0.147000
C       3.585000   -0.619000    1.343000
C       4.913000   -0.851000    0.949000
C       3.264000    0.621000    1.919000
C       5.891000    0.125000    1.126000
H       5.194000   -1.804000    0.506000
C       4.240000    1.596000    2.095000
H       2.246000    0.837000    2.227000
C       5.555000    1.348000    1.703000
H       6.915000   -0.072000    0.821000
H       3.973000    2.553000    2.533000
H       6.317000    2.109000    1.845000
C       1.414000   -2.166000    2.857000
H       0.830000   -1.276000    3.105000
H       0.748000   -3.032000    2.868000
H       2.162000   -2.305000    3.644000

85
15c6f5
Re      1.247000    0.158000   -0.382000
C       0.030000    0.525000    1.017000
O      -0.696000    0.837000    1.873000
N      -0.080000   -0.303000   -1.720000
N       2.590000   -0.066000   -2.178000
N       1.730000    2.010000   -0.659000
C      -1.477000   -0.399000   -1.561000
C      -2.255000    0.696000   -1.172000
C      -3.633000    0.596000   -1.013000
C      -4.279000   -0.605000   -1.296000
C      -3.532000   -1.712000   -1.689000
C      -2.154000   -1.598000   -1.812000
F      -1.677000    1.878000   -0.936000
F      -4.339000    1.650000   -0.612000
F      -5.592000   -0.706000   -1.145000
F      -4.131000   -2.880000   -1.904000
F      -1.454000   -2.685000   -2.164000
C       0.367000   -0.567000   -3.100000
H       0.187000    0.334000   -3.704000
H      -0.206000   -1.377000   -3.558000
C       1.832000   -0.955000   -3.093000
H       1.934000   -1.972000   -2.702000
H       2.257000   -0.929000   -4.105000
C       3.925000   -0.637000   -1.910000
H       4.466000   -0.816000   -2.847000
H       4.500000    0.058000   -1.296000
C       2.724000    1.308000   -2.744000
H       1.824000    1.533000   -3.319000
H       3.589000    1.361000   -3.416000
C       2.812000    2.307000   -1.610000
H       3.780000    2.251000   -1.091000
H       2.714000    3.322000   -2.005000
C       1.140000    3.131000   -0.044000
C       1.266000    3.388000    1.322000
C       0.601000    4.449000    1.926000
C      -0.186000    5.299000    1.151000
C      -0.310000    5.079000   -0.220000
C       0.356000    4.008000   -0.800000
F       2.027000    2.590000    2.082000
F       0.728000    4.665000    3.231000
F      -0.818000    6.318000    1.719000
F      -1.065000    5.885000   -0.959000
F       0.224000    3.784000   -2.113000
Si      1.231000   -2.804000    0.972000
H       3.820000   -1.574000   -1.361000
H       1.357000   -1.693000   -0.135000
C       0.790000   -2.153000    2.658000
H      -0.241000   -1.793000    2.639000
H       0.864000   -2.960000    3.395000
H       1.442000   -1.333000    2.967000
C       0.024000   -4.012000    0.233000
H       0.019000   -4.920000    0.847000
H      -0.979000   -3.582000    0.232000
H       0.296000   -4.293000   -0.788000
C       3.000000   -3.420000    0.894000
C       3.840000   -3.389000    2.017000
C       3.524000   -3.927000   -0.307000
C       5.160000   -3.836000    1.943000
H       3.458000   -3.024000    2.969000
C       4.844000   -4.365000   -0.392000
H       2.890000   -3.992000   -1.191000
C       5.666000   -4.316000    0.735000
H       5.789000   -3.826000    2.829000
H       5.229000   -4.757000   -1.329000
H       6.692000   -4.667000    0.675000
C       3.811000   -0.090000    1.618000
N       2.882000   -0.028000    0.931000
C       4.972000   -0.158000    2.480000
H       4.659000   -0.190000    3.528000
H       5.540000   -1.063000    2.244000
H       5.599000    0.724000    2.323000
O      -2.135000   -1.816000    1.215000
C      -3.068000   -1.171000    1.673000
H      -2.880000   -0.175000    2.120000
C      -4.467000   -1.608000    1.660000
C      -4.816000   -2.872000    1.163000
C      -5.462000   -0.725000    2.100000
C      -6.150000   -3.246000    1.106000
H      -4.028000   -3.533000    0.817000
C      -6.800000   -1.103000    2.041000
H      -5.184000    0.257000    2.475000
C      -7.140000   -2.361000    1.545000
H      -6.427000   -4.221000    0.719000
H      -7.575000   -0.421000    2.376000
H      -8.185000   -2.656000    1.497000

85
ts8c6f5
Re     -0.741000   -0.767000   -0.225000
C       0.591000   -0.501000    1.055000
O       1.462000   -0.393000    1.837000
N      -0.045000    0.450000   -1.569000
N      -2.118000   -1.278000   -1.961000
N      -0.140000   -2.578000   -0.658000
C       1.031000    1.347000   -1.452000
C       2.336000    0.913000   -1.190000
C       3.398000    1.806000   -1.086000
C       3.183000    3.162000   -1.304000
C       1.900000    3.623000   -1.586000
C       0.844000    2.724000   -1.633000
F       2.591000   -0.389000   -1.042000
F       4.621000    1.363000   -0.808000
F       4.190000    4.025000   -1.207000
F       1.681000    4.928000   -1.744000
F      -0.393000    3.199000   -1.837000
C      -0.667000    0.464000   -2.908000
H      -0.042000   -0.135000   -3.586000
H      -0.704000    1.476000   -3.320000
C      -2.080000   -0.072000   -2.821000
H      -2.725000    0.670000   -2.344000
H      -2.482000   -0.292000   -3.820000
C      -3.515000   -1.600000   -1.610000
H      -4.124000   -1.721000   -2.514000
H      -3.539000   -2.529000   -1.039000
C      -1.490000   -2.448000   -2.637000
H      -0.650000   -2.095000   -3.238000
H      -2.214000   -2.937000   -3.301000
C      -0.940000   -3.385000   -1.583000
H      -1.743000   -3.900000   -1.035000
H      -0.326000   -4.157000   -2.056000
C       1.027000   -3.193000   -0.167000
C       1.173000   -3.571000    1.168000
C       2.371000   -4.086000    1.652000
C       3.445000   -4.264000    0.784000
C       3.319000   -3.917000   -0.561000
C       2.117000   -3.394000   -1.019000
F       0.151000   -3.411000    2.021000
F       2.487000   -4.422000    2.934000
F       4.589000   -4.763000    1.236000
F       4.346000   -4.079000   -1.390000
F       2.003000   -3.041000   -2.306000
Si     -2.518000    1.904000    1.437000
H      -3.927000   -0.804000   -0.996000
H      -1.710000    0.649000    0.454000
C      -2.293000    1.098000    3.119000
H      -1.795000    1.789000    3.806000
H      -3.273000    0.879000    3.553000
H      -1.715000    0.171000    3.075000
C      -3.013000    3.720000    1.611000
H      -4.047000    3.769000    1.968000
H      -2.369000    4.272000    2.302000
H      -2.980000    4.235000    0.645000
C      -4.060000    1.276000    0.522000
C      -4.940000    0.344000    1.091000
C      -4.402000    1.818000   -0.728000
C      -6.107000   -0.047000    0.432000
H      -4.731000   -0.071000    2.074000
C      -5.561000    1.425000   -1.396000
H      -3.761000    2.570000   -1.187000
C      -6.415000    0.486000   -0.818000
H      -6.782000   -0.759000    0.900000
H      -5.804000    1.860000   -2.362000
H      -7.324000    0.185000   -1.331000
C      -2.837000   -2.156000    1.843000
N      -2.082000   -1.641000    1.135000
C      -3.773000   -2.789000    2.749000
H      -3.836000   -2.211000    3.676000
H      -4.764000   -2.845000    2.290000
H      -3.426000   -3.799000    2.988000
O      -0.719000    2.653000    1.137000
C       0.291000    2.403000    1.831000
H       0.282000    1.542000    2.505000
C       1.475000    3.215000    1.803000
C       1.455000    4.505000    1.240000
C       2.659000    2.695000    2.359000
C       2.610000    5.269000    1.243000
H       0.532000    4.881000    0.810000
C       3.820000    3.456000    2.326000
H       2.663000    1.691000    2.772000
C       3.791000    4.740000    1.777000
H       2.605000    6.264000    0.811000
H       4.745000    3.056000    2.727000
H       4.699000    5.335000    1.758000

85
16c5f5
Re      0.340000   -0.998000   -0.256000
C       0.715000    0.122000    1.180000
O       0.977000    0.810000    2.105000
N      -0.175000    0.358000   -1.543000
N       0.037000   -2.316000   -2.080000
N       2.215000   -1.550000   -0.642000
C      -0.282000    1.745000   -1.351000
C       0.815000    2.534000   -0.983000
C       0.697000    3.909000   -0.807000
C      -0.521000    4.537000   -1.050000
C      -1.624000    3.782000   -1.436000
C      -1.498000    2.406000   -1.560000
F       2.009000    1.973000   -0.790000
F       1.744000    4.629000   -0.412000
F      -0.650000    5.847000   -0.854000
F      -2.802000    4.375000   -1.635000
F      -2.589000    1.689000   -1.876000
C      -0.388000   -0.050000   -2.945000
H       0.542000    0.123000   -3.504000
H      -1.168000    0.552000   -3.420000
C      -0.811000   -1.503000   -2.983000
H      -1.832000   -1.583000   -2.605000
H      -0.783000   -1.901000   -4.007000
C      -0.635000   -3.598000   -1.796000
H      -0.868000   -4.131000   -2.727000
H       0.018000   -4.222000   -1.184000
C       1.390000   -2.552000   -2.662000
H       1.666000   -1.676000   -3.252000
H       1.369000   -3.428000   -3.323000
C       2.404000   -2.685000   -1.541000
H       2.278000   -3.637000   -1.000000
H       3.415000   -2.689000   -1.961000
C       3.371000   -0.990000   -0.083000
C       3.706000   -1.089000    1.270000
C       4.805000   -0.425000    1.805000
C       5.627000    0.332000    0.975000
C       5.336000    0.429000   -0.384000
C       4.223000   -0.228000   -0.892000
F       2.944000   -1.821000    2.098000
F       5.085000   -0.532000    3.103000
F       6.687000    0.959000    1.477000
F       6.112000    1.160000   -1.181000
F       3.933000   -0.106000   -2.195000
H      -1.555000   -3.404000   -1.243000
H      -1.260000   -1.302000    0.263000
C       0.602000   -3.645000    1.676000
N       0.432000   -2.722000    0.999000
C       0.854000   -4.762000    2.565000
H       0.140000   -4.746000    3.393000
H       0.763000   -5.712000    2.031000
H       1.866000   -4.672000    2.970000
Si     -3.696000   -1.399000    1.914000
C      -2.311000   -2.014000    2.997000
H      -2.359000   -1.569000    3.996000
H      -2.410000   -3.099000    3.114000
H      -1.335000   -1.812000    2.550000
C      -5.322000   -1.301000    2.816000
H      -5.674000   -2.311000    3.054000
H      -5.234000   -0.744000    3.754000
H      -6.084000   -0.824000    2.193000
C      -3.877000   -2.192000    0.244000
C      -3.997000   -3.588000    0.155000
C      -4.019000   -1.429000   -0.926000
C      -4.257000   -4.207000   -1.067000
H      -3.895000   -4.208000    1.044000
C      -4.291000   -2.047000   -2.145000
H      -3.904000   -0.350000   -0.891000
C      -4.409000   -3.435000   -2.218000
H      -4.349000   -5.288000   -1.119000
H      -4.412000   -1.443000   -3.040000
H      -4.624000   -3.914000   -3.169000
O      -3.394000    0.316000    1.566000
C      -2.346000    1.003000    1.808000
H      -1.447000    0.496000    2.161000
C      -2.354000    2.417000    1.684000
C      -3.517000    3.108000    1.270000
C      -1.196000    3.131000    2.071000
C      -3.519000    4.489000    1.257000
H      -4.393000    2.543000    0.968000
C      -1.215000    4.517000    2.052000
H      -0.306000    2.588000    2.372000
C      -2.370000    5.192000    1.651000
H      -4.400000    5.031000    0.934000
H      -0.329000    5.076000    2.336000
H      -2.375000    6.277000    1.629000

103
15mes
Re     -1.144000    0.326000    0.315000
C       0.085000    0.749000   -1.047000
O       0.812000    1.087000   -1.895000
N       0.123000    0.364000    1.786000
N      -2.616000    0.091000    2.125000
N      -2.074000    2.009000    0.229000
C       1.554000    0.238000    1.768000
C       2.385000    1.304000    1.376000
C       3.770000    1.122000    1.426000
C       4.359000   -0.066000    1.863000
C       3.512000   -1.110000    2.226000
C       2.123000   -0.981000    2.194000
C      -0.418000    0.447000    3.159000
H      -0.538000    1.505000    3.429000
H       0.287000    0.028000    3.882000
C      -1.736000   -0.295000    3.255000
H      -1.549000   -1.368000    3.160000
H      -2.236000   -0.113000    4.217000
C      -3.702000   -0.891000    1.966000
H      -4.246000   -1.029000    2.910000
H      -4.401000   -0.539000    1.206000
C      -3.194000    1.450000    2.319000
H      -2.502000    2.038000    2.923000
H      -4.147000    1.386000    2.860000
C      -3.346000    2.121000    0.967000
H      -4.145000    1.644000    0.380000
H      -3.624000    3.171000    1.090000
C      -1.669000    3.202000   -0.454000
C      -1.821000    3.299000   -1.848000
C      -1.374000    4.456000   -2.485000
C      -0.795000    5.515000   -1.783000
C      -0.696000    5.405000   -0.395000
C      -1.133000    4.270000    0.289000
H      -3.291000   -1.845000    1.634000
C      -3.471000   -1.126000   -1.430000
N      -2.609000   -0.582000   -0.877000
C      -4.569000   -1.800000   -2.087000
H      -4.288000   -2.081000   -3.104000
H      -4.813000   -2.709000   -1.528000
H      -5.440000   -1.139000   -2.120000
C      -1.032000    4.200000    1.787000
H      -1.996000    4.411000    2.267000
H      -0.708000    3.207000    2.108000
H      -0.316000    4.932000    2.168000
C      -2.465000    2.197000   -2.645000
H      -1.771000    1.368000   -2.817000
H      -3.333000    1.786000   -2.122000
H      -2.792000    2.567000   -3.620000
C      -0.281000    6.730000   -2.504000
H      -0.881000    6.955000   -3.390000
H      -0.283000    7.613000   -1.859000
H       0.751000    6.573000   -2.840000
C       1.853000    2.650000    0.971000
H       2.550000    3.155000    0.297000
H       0.891000    2.596000    0.467000
H       1.727000    3.292000    1.849000
C       1.274000   -2.137000    2.649000
H       0.996000   -2.045000    3.707000
H       0.349000   -2.206000    2.072000
H       1.815000   -3.079000    2.545000
C       5.853000   -0.200000    1.943000
H       6.247000    0.349000    2.807000
H       6.158000   -1.245000    2.043000
H       6.336000    0.202000    1.048000
H      -0.265000    6.225000    0.175000
H      -1.489000    4.536000   -3.564000
H       3.942000   -2.056000    2.549000
H       4.411000    1.948000    1.125000
Si     -0.258000   -2.859000   -0.908000
H      -0.515000   -1.722000    0.117000
C      -0.004000   -2.149000   -2.614000
H       0.887000   -1.519000   -2.612000
H       0.140000   -2.950000   -3.347000
H      -0.860000   -1.542000   -2.921000
C       1.153000   -3.887000   -0.245000
H       1.417000   -4.639000   -0.998000
H       2.022000   -3.254000   -0.061000
H       0.864000   -4.412000    0.669000
C      -1.866000   -3.833000   -0.822000
C      -2.450000   -4.390000   -1.971000
C      -2.492000   -4.070000    0.413000
C      -3.617000   -5.151000   -1.891000
H      -1.988000   -4.234000   -2.943000
C      -3.670000   -4.808000    0.499000
H      -2.042000   -3.681000    1.325000
C      -4.236000   -5.352000   -0.657000
H      -4.045000   -5.585000   -2.790000
H      -4.139000   -4.978000    1.465000
H      -5.146000   -5.941000   -0.593000
O       2.556000   -1.197000   -0.924000
C       3.433000   -0.409000   -1.239000
H       3.170000    0.629000   -1.519000
C       4.865000   -0.741000   -1.293000
C       5.313000   -2.015000   -0.922000
C       5.783000    0.231000   -1.703000
C       6.669000   -2.310000   -0.959000
H       4.581000   -2.749000   -0.598000
C       7.142000   -0.065000   -1.742000
H       5.426000    1.220000   -1.985000
C       7.583000   -1.335000   -1.370000
H       7.021000   -3.295000   -0.670000
H       7.857000    0.688000   -2.061000
H       8.644000   -1.568000   -1.398000

103
ts8mes
Re      0.973000    0.066000    0.109000
C       0.209000   -1.068000   -1.156000
O      -0.239000   -1.820000   -1.943000
N      -0.248000   -0.299000    1.585000
N       2.093000    1.204000    1.861000
N       2.568000   -1.032000    0.336000
C      -1.579000   -0.832000    1.568000
C      -1.831000   -2.201000    1.342000
C      -3.151000   -2.655000    1.411000
C      -4.226000   -1.819000    1.717000
C      -3.954000   -0.468000    1.919000
C      -2.658000    0.043000    1.842000
C       0.173000    0.116000    2.944000
H       0.713000   -0.720000    3.412000
H      -0.694000    0.310000    3.580000
C       1.041000    1.362000    2.890000
H       0.433000    2.219000    2.586000
H       1.483000    1.580000    3.872000
C       2.680000    2.508000    1.511000
H       3.052000    3.023000    2.406000
H       3.512000    2.354000    0.822000
C       3.168000    0.275000    2.298000
H       2.742000   -0.457000    2.985000
H       3.954000    0.826000    2.829000
C       3.702000   -0.461000    1.082000
H       4.264000    0.223000    0.428000
H       4.395000   -1.251000    1.386000
C       2.781000   -2.374000   -0.123000
C       3.095000   -2.626000   -1.469000
C       3.245000   -3.950000   -1.883000
C       3.107000   -5.023000   -1.002000
C       2.836000   -4.740000    0.337000
C       2.680000   -3.432000    0.799000
H       1.932000    3.123000    1.019000
C       2.679000    1.922000   -1.950000
N       2.034000    1.260000   -1.253000
C       3.485000    2.731000   -2.839000
H       2.892000    3.029000   -3.709000
H       3.834000    3.627000   -2.317000
H       4.347000    2.151000   -3.182000
C       2.415000   -3.170000    2.256000
H       3.324000   -2.850000    2.780000
H       1.664000   -2.385000    2.379000
H       2.054000   -4.070000    2.758000
C       3.285000   -1.502000   -2.451000
H       2.326000   -1.078000   -2.766000
H       3.867000   -0.689000   -2.007000
H       3.807000   -1.853000   -3.344000
C       3.231000   -6.442000   -1.486000
H       3.950000   -6.525000   -2.307000
H       3.552000   -7.115000   -0.686000
H       2.268000   -6.811000   -1.859000
C      -0.748000   -3.213000    1.098000
H      -1.092000   -3.992000    0.412000
H       0.155000   -2.781000    0.676000
H      -0.468000   -3.705000    2.036000
C      -2.444000    1.518000    2.043000
H      -2.367000    1.783000    3.105000
H      -1.526000    1.841000    1.548000
H      -3.278000    2.087000    1.625000
C      -5.622000   -2.363000    1.829000
H      -5.800000   -2.775000    2.829000
H      -6.370000   -1.586000    1.652000
H      -5.794000   -3.167000    1.108000
H       2.744000   -5.559000    1.047000
H       3.486000   -4.147000   -2.926000
H      -4.774000    0.217000    2.123000
H      -3.340000   -3.712000    1.235000
Si     -1.220000    2.849000   -1.282000
H      -0.375000    1.542000   -0.440000
C      -0.673000    2.335000   -3.006000
H      -1.548000    2.009000   -3.577000
H      -0.247000    3.190000   -3.542000
H       0.052000    1.519000   -2.994000
C      -2.640000    4.097000   -1.432000
H      -2.241000    5.046000   -1.807000
H      -3.439000    3.755000   -2.094000
H      -3.084000    4.303000   -0.451000
C      -0.001000    4.010000   -0.387000
C       1.093000    4.578000   -1.058000
C      -0.249000    4.442000    0.927000
C       1.929000    5.506000   -0.435000
H       1.280000    4.318000   -2.097000
C       0.579000    5.372000    1.555000
H      -1.112000    4.065000    1.470000
C       1.679000    5.900000    0.879000
H       2.763000    5.940000   -0.981000
H       0.361000    5.692000    2.571000
H       2.323000    6.627000    1.364000
O      -2.696000    1.589000   -0.933000
C      -2.667000    0.363000   -1.190000
H      -1.701000   -0.111000   -1.359000
C      -3.848000   -0.437000   -1.326000
C      -5.132000    0.116000   -1.164000
C      -3.690000   -1.801000   -1.629000
C      -6.245000   -0.689000   -1.321000
H      -5.225000    1.170000   -0.922000
C      -4.815000   -2.601000   -1.788000
H      -2.691000   -2.212000   -1.740000
C      -6.085000   -2.046000   -1.636000
H      -7.242000   -0.275000   -1.204000
H      -4.705000   -3.654000   -2.028000
H      -6.963000   -2.673000   -1.762000

103
16mes
Re      0.687000    0.532000    0.210000
C       0.688000   -0.522000   -1.298000
O       0.669000   -1.197000   -2.274000
N       0.293000   -0.839000    1.529000
N       0.877000    1.846000    2.376000
N       2.644000    0.951000    0.359000
C      -0.236000   -2.164000    1.364000
C       0.577000   -3.236000    0.954000
C       0.017000   -4.517000    0.923000
C      -1.302000   -4.767000    1.300000
C      -2.097000   -3.679000    1.659000
C      -1.593000   -2.380000    1.684000
C       0.502000   -0.527000    2.970000
H       1.541000   -0.773000    3.229000
H      -0.130000   -1.172000    3.588000
C       0.192000    0.926000    3.301000
H      -0.882000    1.092000    3.167000
H       0.450000    1.146000    4.349000
C       0.236000    3.162000    2.352000
H       0.206000    3.614000    3.355000
H       0.797000    3.825000    1.690000
C       2.338000    1.950000    2.588000
H       2.681000    1.045000    3.090000
H       2.572000    2.806000    3.238000
C       3.054000    2.056000    1.241000
H       2.824000    3.026000    0.771000
H       4.138000    2.035000    1.395000
C       3.720000    0.316000   -0.344000
C       3.961000    0.580000   -1.705000
C       4.981000   -0.114000   -2.356000
C       5.783000   -1.049000   -1.700000
C       5.551000   -1.264000   -0.341000
C       4.540000   -0.596000    0.350000
H      -0.777000    3.065000    1.960000
H      -1.083000    0.902000   -0.046000
C       0.568000    3.588000   -1.105000
N       0.589000    2.487000   -0.748000
C       0.559000    4.967000   -1.552000
H       0.036000    5.050000   -2.509000
H       0.054000    5.594000   -0.812000
H       1.586000    5.320000   -1.684000
C       4.340000   -0.847000    1.818000
H       4.776000   -0.048000    2.430000
H       3.274000   -0.898000    2.053000
H       4.811000   -1.784000    2.128000
C       3.156000    1.604000   -2.455000
H       2.139000    1.250000   -2.654000
H       3.065000    2.527000   -1.875000
H       3.626000    1.841000   -3.413000
C       6.849000   -1.812000   -2.439000
H       7.295000   -1.209000   -3.235000
H       7.651000   -2.135000   -1.769000
H       6.432000   -2.712000   -2.908000
C       2.031000   -3.062000    0.614000
H       2.372000   -3.859000   -0.051000
H       2.243000   -2.108000    0.132000
H       2.644000   -3.109000    1.521000
C      -2.492000   -1.227000    2.036000
H      -2.413000   -0.950000    3.095000
H      -2.223000   -0.342000    1.451000
H      -3.539000   -1.481000    1.848000
C      -1.850000   -6.168000    1.319000
H      -1.587000   -6.679000    2.252000
H      -2.941000   -6.174000    1.242000
H      -1.446000   -6.770000    0.498000
H       6.174000   -1.974000    0.200000
H       5.162000    0.091000   -3.410000
H      -3.143000   -3.841000    1.911000
H       0.647000   -5.349000    0.616000
Si     -3.257000    1.817000   -1.838000
C      -1.809000    1.925000   -3.005000
H      -2.002000    1.355000   -3.919000
H      -1.658000    2.969000   -3.302000
H      -0.886000    1.566000   -2.543000
C      -4.888000    2.115000   -2.686000
H      -4.955000    3.159000   -3.009000
H      -5.006000    1.479000   -3.569000
H      -5.722000    1.925000   -2.003000
C      -3.117000    2.795000   -0.261000
C      -2.708000    4.136000   -0.318000
C      -3.531000    2.276000    0.975000
C      -2.711000    4.937000    0.823000
H      -2.400000    4.574000   -1.266000
C      -3.534000    3.072000    2.118000
H      -3.854000    1.242000    1.046000
C      -3.128000    4.405000    2.043000
H      -2.406000    5.978000    0.760000
H      -3.861000    2.656000    3.066000
H      -3.140000    5.028000    2.932000
O      -3.429000    0.124000   -1.354000
C      -2.562000   -0.803000   -1.539000
H      -1.573000   -0.540000   -1.910000
C      -2.895000   -2.168000   -1.362000
C      -4.192000   -2.565000   -0.960000
C      -1.924000   -3.131000   -1.715000
C      -4.513000   -3.908000   -0.946000
H      -4.919000   -1.808000   -0.689000
C      -2.266000   -4.474000   -1.700000
H      -0.926000   -2.809000   -1.996000
C      -3.555000   -4.858000   -1.331000
H      -5.507000   -4.230000   -0.651000
H      -1.528000   -5.223000   -1.967000
H      -3.819000   -5.911000   -1.330000

85
16c6f5
Re      0.340000   -0.998000   -0.256000
C       0.715000    0.122000    1.180000
O       0.977000    0.810000    2.105000
N      -0.175000    0.358000   -1.543000
N       0.037000   -2.316000   -2.080000
N       2.215000   -1.550000   -0.642000
C      -0.282000    1.745000   -1.351000
C       0.815000    2.534000   -0.983000
C       0.697000    3.909000   -0.807000
C      -0.521000    4.537000   -1.050000
C      -1.624000    3.782000   -1.436000
C      -1.498000    2.406000   -1.560000
F       2.009000    1.973000   -0.790000
F       1.744000    4.629000   -0.412000
F      -0.650000    5.847000   -0.854000
F      -2.802000    4.375000   -1.635000
F      -2.589000    1.689000   -1.876000
C      -0.388000   -0.050000   -2.945000
H       0.542000    0.123000   -3.504000
H      -1.168000    0.552000   -3.420000
C      -0.811000   -1.503000   -2.983000
H      -1.832000   -1.583000   -2.605000
H      -0.783000   -1.901000   -4.007000
C      -0.635000   -3.598000   -1.796000
H      -0.868000   -4.131000   -2.727000
H       0.018000   -4.222000   -1.184000
C       1.390000   -2.552000   -2.662000
H       1.666000   -1.676000   -3.252000
H       1.369000   -3.428000   -3.323000
C       2.404000   -2.685000   -1.541000
H       2.278000   -3.637000   -1.000000
H       3.415000   -2.689000   -1.961000
C       3.371000   -0.990000   -0.083000
C       3.706000   -1.089000    1.270000
C       4.805000   -0.425000    1.805000
C       5.627000    0.332000    0.975000
C       5.336000    0.429000   -0.384000
C       4.223000   -0.228000   -0.892000
F       2.944000   -1.821000    2.098000
F       5.085000   -0.532000    3.103000
F       6.687000    0.959000    1.477000
F       6.112000    1.160000   -1.181000
F       3.933000   -0.106000   -2.195000
H      -1.555000   -3.404000   -1.243000
H      -1.260000   -1.302000    0.263000
C       0.602000   -3.645000    1.676000
N       0.432000   -2.722000    0.999000
C       0.854000   -4.762000    2.565000
H       0.140000   -4.746000    3.393000
H       0.763000   -5.712000    2.031000
H       1.866000   -4.672000    2.970000
Si     -3.696000   -1.399000    1.914000
C      -2.311000   -2.014000    2.997000
H      -2.359000   -1.569000    3.996000
H      -2.410000   -3.099000    3.114000
H      -1.335000   -1.812000    2.550000
C      -5.322000   -1.301000    2.816000
H      -5.674000   -2.311000    3.054000
H      -5.234000   -0.744000    3.754000
H      -6.084000   -0.824000    2.193000
C      -3.877000   -2.192000    0.244000
C      -3.997000   -3.588000    0.155000
C      -4.019000   -1.429000   -0.926000
C      -4.257000   -4.207000   -1.067000
H      -3.895000   -4.208000    1.044000
C      -4.291000   -2.047000   -2.145000
H      -3.904000   -0.350000   -0.891000
C      -4.409000   -3.435000   -2.218000
H      -4.349000   -5.288000   -1.119000
H      -4.412000   -1.443000   -3.040000
H      -4.624000   -3.914000   -3.169000
O      -3.394000    0.316000    1.566000
C      -2.346000    1.003000    1.808000
H      -1.447000    0.496000    2.161000
C      -2.354000    2.417000    1.684000
C      -3.517000    3.108000    1.270000
C      -1.196000    3.131000    2.071000
C      -3.519000    4.489000    1.257000
H      -4.393000    2.543000    0.968000
C      -1.215000    4.517000    2.052000
H      -0.306000    2.588000    2.372000
C      -2.370000    5.192000    1.651000
H      -4.400000    5.031000    0.934000
H      -0.329000    5.076000    2.336000
H      -2.375000    6.277000    1.629000

85
ts9c6f5
Re      0.057000   -0.743000   -0.178000
C       0.973000    0.015000    1.266000
O       1.599000    0.446000    2.160000
N       0.171000    0.773000   -1.380000
N      -0.819000   -1.684000   -2.046000
N       1.495000   -2.008000   -0.683000
C       0.698000    2.050000   -1.112000
C       2.021000    2.237000   -0.691000
C       2.526000    3.499000   -0.396000
C       1.725000    4.623000   -0.569000
C       0.422000    4.473000   -1.035000
C      -0.079000    3.203000   -1.278000
F       2.841000    1.191000   -0.568000
F       3.779000    3.635000    0.028000
F       2.191000    5.834000   -0.279000
F      -0.357000    5.545000   -1.187000
F      -1.359000    3.085000   -1.666000
C      -0.262000    0.594000   -2.779000
H       0.624000    0.379000   -3.392000
H      -0.716000    1.504000   -3.178000
C      -1.280000   -0.526000   -2.846000
H      -2.216000   -0.188000   -2.396000
H      -1.480000   -0.823000   -3.885000
C      -1.942000   -2.607000   -1.799000
H      -2.396000   -2.934000   -2.743000
H      -1.579000   -3.481000   -1.256000
C       0.295000   -2.408000   -2.722000
H       0.900000   -1.682000   -3.269000
H      -0.106000   -3.139000   -3.435000
C       1.183000   -3.040000   -1.668000
H       0.683000   -3.894000   -1.183000
H       2.094000   -3.427000   -2.135000
C       2.808000   -1.994000   -0.190000
C       3.140000   -2.317000    1.128000
C       4.439000   -2.190000    1.607000
C       5.453000   -1.767000    0.753000
C       5.158000   -1.461000   -0.575000
C       3.851000   -1.580000   -1.027000
F       2.188000   -2.738000    1.975000
F       4.718000   -2.496000    2.873000
F       6.699000   -1.656000    1.201000
F       6.122000   -1.045000   -1.393000
F       3.566000   -1.255000   -2.295000
H      -2.691000   -2.105000   -1.191000
H      -1.546000   -0.291000    0.372000
C      -0.688000   -3.345000    1.670000
N      -0.559000   -2.385000    1.037000
C      -0.795000   -4.529000    2.500000
H      -1.497000   -4.347000    3.319000
H      -1.142000   -5.384000    1.914000
H       0.191000   -4.754000    2.919000
Si     -4.615000   -0.558000    1.637000
C      -3.779000   -1.818000    2.727000
H      -3.630000   -1.437000    3.743000
H      -4.396000   -2.720000    2.801000
H      -2.813000   -2.097000    2.303000
C      -6.131000    0.207000    2.395000
H      -6.920000   -0.546000    2.499000
H      -5.920000    0.619000    3.387000
H      -6.517000    1.009000    1.760000
C      -4.866000   -1.134000   -0.113000
C      -5.253000   -2.455000   -0.389000
C      -4.729000   -0.238000   -1.187000
C      -5.498000   -2.870000   -1.697000
H      -5.367000   -3.175000    0.419000
C      -4.974000   -0.651000   -2.495000
H      -4.420000    0.787000   -1.001000
C      -5.359000   -1.967000   -2.750000
H      -5.801000   -3.894000   -1.894000
H      -4.868000    0.054000   -3.314000
H      -5.556000   -2.288000   -3.769000
O      -3.538000    0.803000    1.461000
C      -2.310000    0.973000    1.827000
H      -1.820000    0.215000    2.437000
C      -1.751000    2.291000    1.746000
C      -2.450000    3.324000    1.087000
C      -0.573000    2.585000    2.460000
C      -1.972000    4.621000    1.140000
H      -3.360000    3.091000    0.546000
C      -0.092000    3.885000    2.493000
H      -0.046000    1.800000    2.987000
C      -0.788000    4.900000    1.834000
H      -2.498000    5.417000    0.626000
H       0.820000    4.110000    3.035000
H      -0.405000    5.916000    1.851000

85
17c6f5
Re      0.586000   -0.937000    0.068000
C       1.518000    0.293000    1.174000
O       2.135000    1.027000    1.830000
N      -0.117000    0.364000   -1.156000
N      -0.329000   -2.317000   -1.445000
N       2.165000   -1.831000   -0.509000
C       0.048000    1.769000   -1.086000
C       1.306000    2.375000   -1.074000
C       1.449000    3.751000   -0.929000
C       0.316000    4.557000   -0.854000
C      -0.951000    3.984000   -0.925000
C      -1.071000    2.605000   -1.023000
F       2.411000    1.627000   -1.185000
F       2.660000    4.295000   -0.883000
F       0.443000    5.871000   -0.720000
F      -2.033000    4.753000   -0.882000
F      -2.294000    2.063000   -1.069000
C      -0.777000   -0.097000   -2.398000
H      -0.053000   -0.045000   -3.221000
H      -1.613000    0.558000   -2.652000
C      -1.321000   -1.490000   -2.179000
H      -2.214000   -1.426000   -1.553000
H      -1.608000   -1.966000   -3.123000
C      -0.988000   -3.519000   -0.896000
H      -1.415000   -4.132000   -1.699000
H      -0.264000   -4.111000   -0.332000
C       0.811000   -2.698000   -2.325000
H       1.015000   -1.858000   -2.993000
H       0.553000   -3.571000   -2.935000
C       2.047000   -2.938000   -1.484000
H       2.001000   -3.887000   -0.935000
H       2.928000   -2.972000   -2.131000
C       3.485000   -1.439000   -0.194000
C       3.994000   -1.596000    1.097000
C       5.263000   -1.139000    1.430000
C       6.050000   -0.526000    0.456000
C       5.567000   -0.369000   -0.844000
C       4.295000   -0.830000   -1.155000
F       3.238000   -2.171000    2.039000
F       5.729000   -1.288000    2.665000
F       7.262000   -0.091000    0.765000
F       6.316000    0.222000   -1.766000
F       3.815000   -0.668000   -2.393000
H      -1.791000   -3.209000   -0.227000
C      -0.672000   -2.350000    2.646000
N      -0.241000   -1.855000    1.688000
C      -1.192000   -2.930000    3.863000
H      -1.948000   -3.688000    3.641000
H      -0.368000   -3.381000    4.426000
H      -1.639000   -2.138000    4.473000
Si     -5.055000   -1.168000    1.062000
H      -2.423000   -0.113000    0.749000
C      -4.321000   -2.696000    1.886000
H      -4.395000   -2.616000    2.976000
H      -4.848000   -3.606000    1.584000
H      -3.267000   -2.815000    1.612000
C      -6.859000   -0.944000    1.464000
H      -7.455000   -1.773000    1.069000
H      -7.016000   -0.890000    2.546000
H      -7.234000   -0.019000    1.018000
C      -4.742000   -1.253000   -0.788000
C      -4.776000   -2.455000   -1.514000
C      -4.525000   -0.059000   -1.498000
C      -4.620000   -2.466000   -2.900000
H      -4.943000   -3.399000   -0.998000
C      -4.365000   -0.064000   -2.883000
H      -4.480000    0.882000   -0.957000
C      -4.418000   -1.268000   -3.587000
H      -4.667000   -3.404000   -3.446000
H      -4.213000    0.872000   -3.413000
H      -4.310000   -1.272000   -4.668000
O      -4.272000    0.203000    1.628000
C      -2.869000    0.236000    1.701000
H      -2.514000   -0.452000    2.485000
C      -2.342000    1.616000    1.994000
C      -3.105000    2.759000    1.765000
C      -1.029000    1.751000    2.450000
C      -2.552000    4.021000    1.977000
H      -4.130000    2.650000    1.425000
C      -0.464000    3.009000    2.639000
H      -0.446000    0.861000    2.673000
C      -1.229000    4.151000    2.400000
H      -3.152000    4.907000    1.796000
H       0.563000    3.093000    2.978000
H      -0.799000    5.136000    2.549000

103
16'
Re     -0.871000   -0.583000    0.221000
C      -0.676000    0.657000   -1.146000
O      -0.542000    1.450000   -2.015000
N      -0.196000    0.534000    1.660000
N      -1.209000   -2.010000    1.976000
N      -2.859000   -0.619000    0.285000
C       0.618000    1.700000    1.584000
C       0.070000    2.957000    1.259000
C       0.913000    4.070000    1.274000
C       2.265000    3.993000    1.635000
C       2.785000    2.737000    1.933000
C       1.994000    1.586000    1.893000
C      -0.415000    0.059000    3.036000
H      -1.383000    0.437000    3.396000
H       0.342000    0.458000    3.720000
C      -0.377000   -1.456000    3.070000
H       0.647000   -1.791000    2.885000
H      -0.704000   -1.849000    4.043000
C      -0.803000   -3.402000    1.717000
H      -0.837000   -3.998000    2.640000
H      -1.478000   -3.850000    0.988000
C      -2.664000   -1.949000    2.293000
H      -2.835000   -1.087000    2.941000
H      -2.970000   -2.853000    2.836000
C      -3.452000   -1.740000    1.008000
H      -3.438000   -2.655000    0.393000
H      -4.503000   -1.541000    1.245000
C      -3.767000    0.306000   -0.309000
C      -4.056000    0.280000   -1.685000
C      -4.904000    1.253000   -2.216000
C      -5.488000    2.243000   -1.424000
C      -5.215000    2.227000   -0.056000
C      -4.369000    1.276000    0.516000
H       0.207000   -3.409000    1.309000
H       0.713000   -1.210000   -0.064000
C      -1.169000   -3.175000   -1.745000
N      -1.068000   -2.238000   -1.072000
C      -1.303000   -4.330000   -2.610000
H      -0.628000   -4.237000   -3.467000
H      -1.063000   -5.246000   -2.063000
H      -2.330000   -4.394000   -2.982000
C      -4.108000    1.289000    1.997000
H      -4.678000    0.509000    2.517000
H      -3.048000    1.110000    2.196000
H      -4.391000    2.246000    2.441000
C      -3.473000   -0.777000   -2.580000
H      -2.408000   -0.601000   -2.762000
H      -3.562000   -1.768000   -2.122000
H      -3.985000   -0.795000   -3.545000
C      -6.367000    3.303000   -2.031000
H      -5.771000    4.157000   -2.375000
H      -6.917000    2.922000   -2.897000
H      -7.096000    3.683000   -1.309000
C      -1.394000    3.144000    0.975000
H      -1.571000    4.076000    0.433000
H      -1.822000    2.328000    0.393000
H      -1.957000    3.198000    1.913000
C       2.612000    0.246000    2.178000
H       2.510000   -0.043000    3.231000
H       2.132000   -0.530000    1.575000
H       3.682000    0.261000    1.953000
C       3.112000    5.231000    1.712000
H       2.988000    5.726000    2.683000
H       4.174000    5.000000    1.592000
H       2.833000    5.955000    0.941000
H      -5.670000    2.978000    0.586000
H      -5.121000    1.231000   -3.282000
H       3.839000    2.641000    2.182000
H       0.491000    5.042000    1.026000
Si      3.124000   -1.777000   -1.666000
C       1.803000   -1.571000   -2.963000
H       2.091000   -0.805000   -3.691000
H       1.674000   -2.507000   -3.517000
H       0.848000   -1.292000   -2.513000
C       4.820000   -2.059000   -2.387000
H       4.856000   -3.033000   -2.886000
H       5.080000   -1.288000   -3.120000
H       5.580000   -2.062000   -1.600000
C       2.739000   -3.046000   -0.362000
C       2.007000   -4.183000   -0.739000
C       3.276000   -3.002000    0.934000
C       1.816000   -5.243000    0.147000
H       1.589000   -4.254000   -1.740000
C       3.068000   -4.049000    1.829000
H       3.865000   -2.146000    1.250000
C       2.343000   -5.174000    1.436000
H       1.260000   -6.122000   -0.166000
H       3.488000   -3.996000    2.830000
H       2.195000   -5.996000    2.129000
O       3.381000   -0.174000   -0.946000
C       2.612000    0.845000   -1.099000
H       1.545000    0.667000   -1.235000
C       3.127000    2.160000   -1.159000
C       4.506000    2.430000   -0.992000
C       2.226000    3.201000   -1.479000
C       4.971000    3.716000   -1.166000
H       5.178000    1.617000   -0.736000
C       2.715000    4.487000   -1.674000
H       1.171000    2.977000   -1.595000
C       4.076000    4.742000   -1.518000
H       6.026000    3.939000   -1.042000
H       2.035000    5.290000   -1.936000
H       4.453000    5.749000   -1.666000

103
ts9mes
Re     -0.417000   -0.578000    0.264000
C      -1.069000    0.140000   -1.329000
O      -1.481000    0.536000   -2.358000
N      -0.831000    0.896000    1.447000
N       0.177000   -1.548000    2.261000
N      -1.829000   -1.957000    0.458000
C      -1.067000    2.277000    1.162000
C      -2.285000    2.724000    0.613000
C      -2.471000    4.099000    0.444000
C      -1.514000    5.040000    0.824000
C      -0.312000    4.568000    1.350000
C      -0.060000    3.206000    1.505000
C      -0.780000    0.615000    2.893000
H      -1.763000    0.245000    3.217000
H      -0.598000    1.526000    3.469000
C       0.304000   -0.402000    3.189000
H       1.281000    0.051000    3.002000
H       0.268000   -0.741000    4.234000
C       1.437000   -2.312000    2.242000
H       1.753000   -2.568000    3.262000
H       1.297000   -3.236000    1.681000
C      -0.948000   -2.446000    2.651000
H      -1.708000   -1.848000    3.155000
H      -0.592000   -3.210000    3.354000
C      -1.566000   -3.042000    1.397000
H      -0.887000   -3.788000    0.950000
H      -2.489000   -3.573000    1.649000
C      -3.088000   -1.999000   -0.214000
C      -3.195000   -2.463000   -1.537000
C      -4.440000   -2.428000   -2.166000
C      -5.586000   -1.963000   -1.520000
C      -5.463000   -1.548000   -0.194000
C      -4.238000   -1.563000    0.474000
H       2.209000   -1.723000    1.753000
H       1.198000    0.109000   -0.032000
C       1.122000   -3.132000   -1.056000
N       0.656000   -2.146000   -0.665000
C       1.647000   -4.387000   -1.555000
H       2.270000   -4.213000   -2.437000
H       2.244000   -4.882000   -0.784000
H       0.813000   -5.036000   -1.839000
C      -4.154000   -1.115000    1.906000
H      -4.045000   -1.964000    2.591000
H      -3.291000   -0.459000    2.049000
H      -5.054000   -0.571000    2.204000
C      -2.002000   -3.012000   -2.267000
H      -1.297000   -2.220000   -2.537000
H      -1.463000   -3.729000   -1.639000
H      -2.308000   -3.521000   -3.184000
C      -6.907000   -1.895000   -2.237000
H      -7.018000   -0.938000   -2.760000
H      -6.999000   -2.687000   -2.987000
H      -7.748000   -1.987000   -1.543000
C      -3.422000    1.799000    0.278000
H      -3.997000    2.183000   -0.568000
H      -3.095000    0.793000    0.028000
H      -4.108000    1.716000    1.128000
C       1.283000    2.755000    2.017000
H       1.267000    2.515000    3.087000
H       1.617000    1.859000    1.482000
H       2.028000    3.542000    1.879000
C      -1.759000    6.511000    0.626000
H      -2.712000    6.820000    1.066000
H      -0.969000    7.116000    1.078000
H      -1.804000    6.763000   -0.441000
H      -6.345000   -1.199000    0.339000
H      -4.517000   -2.785000   -3.191000
H       0.465000    5.278000    1.623000
H      -3.414000    4.444000    0.025000
Si      4.115000   -0.432000   -1.726000
C       3.208000   -1.336000   -3.084000
H       3.230000   -0.746000   -4.005000
H       3.703000   -2.288000   -3.302000
H       2.163000   -1.537000   -2.833000
C       5.726000    0.297000   -2.306000
H       6.427000   -0.500000   -2.576000
H       5.583000    0.938000   -3.181000
H       6.188000    0.891000   -1.511000
C       4.315000   -1.359000   -0.123000
C       4.401000   -2.758000   -0.076000
C       4.513000   -0.639000    1.068000
C       4.669000   -3.422000    1.120000
H       4.281000   -3.340000   -0.987000
C       4.795000   -1.297000    2.263000
H       4.445000    0.446000    1.062000
C       4.871000   -2.690000    2.290000
H       4.741000   -4.505000    1.138000
H       4.953000   -0.726000    3.173000
H       5.094000   -3.205000    3.221000
O       3.198000    0.973000   -1.294000
C       1.960000    1.290000   -1.533000
H       1.348000    0.627000   -2.139000
C       1.582000    2.666000   -1.382000
C       2.515000    3.600000   -0.883000
C       0.353000    3.117000   -1.903000
C       2.226000    4.953000   -0.922000
H       3.463000    3.247000   -0.492000
C       0.075000    4.474000   -1.939000
H      -0.367000    2.407000   -2.291000
C       1.008000    5.390000   -1.453000
H       2.946000    5.673000   -0.548000
H      -0.874000    4.818000   -2.334000
H       0.784000    6.452000   -1.481000

103
17mes
Re     -1.301000   -0.434000    0.734000
C      -0.832000    0.304000   -0.943000
O      -0.608000    0.777000   -1.983000
N      -0.710000    1.049000    1.793000
N      -2.033000   -1.126000    2.763000
N      -3.165000   -0.554000    0.337000
C       0.076000    2.179000    1.385000
C      -0.500000    3.270000    0.719000
C       0.326000    4.343000    0.376000
C       1.683000    4.372000    0.705000
C       2.225000    3.269000    1.368000
C       1.447000    2.160000    1.699000
C      -1.118000    1.112000    3.208000
H      -2.037000    1.707000    3.297000
H      -0.356000    1.633000    3.796000
C      -1.295000   -0.293000    3.747000
H      -0.307000   -0.750000    3.865000
H      -1.800000   -0.301000    4.722000
C      -1.846000   -2.556000    3.070000
H      -2.220000   -2.795000    4.073000
H      -2.381000   -3.161000    2.335000
C      -3.485000   -0.797000    2.740000
H      -3.589000    0.277000    2.912000
H      -4.014000   -1.325000    3.544000
C      -4.051000   -1.124000    1.374000
H      -4.136000   -2.207000    1.215000
H      -5.061000   -0.715000    1.285000
C      -3.836000   -0.131000   -0.856000
C      -3.666000   -0.878000   -2.036000
C      -4.293000   -0.434000   -3.199000
C      -5.075000    0.723000   -3.224000
C      -5.249000    1.424000   -2.030000
C      -4.657000    1.012000   -0.836000
H      -0.785000   -2.802000    3.014000
C       0.086000   -3.258000    0.212000
N      -0.337000   -2.194000    0.411000
C       0.557000   -4.595000   -0.054000
H       0.823000   -4.691000   -1.109000
H       1.456000   -4.783000    0.544000
H      -0.220000   -5.319000    0.210000
C      -4.930000    1.778000    0.430000
H      -5.882000    1.469000    0.880000
H      -4.141000    1.632000    1.169000
H      -5.004000    2.850000    0.230000
C      -2.833000   -2.131000   -2.068000
H      -1.780000   -1.896000   -2.256000
H      -2.881000   -2.675000   -1.120000
H      -3.170000   -2.799000   -2.865000
C      -5.695000    1.209000   -4.506000
H      -4.995000    1.850000   -5.053000
H      -5.957000    0.376000   -5.165000
H      -6.599000    1.794000   -4.320000
C      -1.965000    3.294000    0.394000
H      -2.246000    4.233000   -0.089000
H      -2.252000    2.476000   -0.274000
H      -2.566000    3.195000    1.303000
C       2.070000    0.938000    2.313000
H       1.704000    0.738000    3.327000
H       1.840000    0.062000    1.697000
H       3.156000    1.041000    2.364000
C       2.533000    5.566000    0.370000
H       2.435000    6.340000    1.141000
H       3.589000    5.292000    0.301000
H       2.235000    6.015000   -0.582000
H      -5.869000    2.318000   -2.023000
H      -4.167000   -1.009000   -4.114000
H       3.289000    3.249000    1.587000
H      -0.111000    5.190000   -0.149000
Si      2.686000   -1.418000   -1.947000
H       1.594000    1.774000   -0.863000
C       1.204000   -1.986000   -2.949000
H       0.844000   -1.171000   -3.585000
H       1.448000   -2.838000   -3.592000
H       0.377000   -2.269000   -2.291000
C       4.097000   -0.941000   -3.080000
H       4.416000   -1.805000   -3.674000
H       3.804000   -0.150000   -3.778000
H       4.955000   -0.583000   -2.505000
C       3.227000   -2.769000   -0.756000
C       3.672000   -4.015000   -1.229000
C       3.221000   -2.558000    0.633000
C       4.086000   -5.016000   -0.351000
H       3.705000   -4.211000   -2.299000
C       3.633000   -3.555000    1.518000
H       2.893000   -1.597000    1.016000
C       4.063000   -4.789000    1.027000
H       4.433000   -5.970000   -0.738000
H       3.631000   -3.366000    2.589000
H       4.393000   -5.565000    1.712000
O       2.231000   -0.155000   -0.945000
C       2.372000    1.195000   -1.369000
H       2.175000    1.296000   -2.446000
C       3.719000    1.784000   -1.034000
C       4.601000    1.154000   -0.155000
C       4.071000    3.026000   -1.570000
C       5.807000    1.760000    0.195000
H       4.337000    0.185000    0.256000
C       5.274000    3.633000   -1.223000
H       3.389000    3.527000   -2.254000
C       6.146000    3.004000   -0.333000
H       6.485000    1.257000    0.880000
H       5.534000    4.598000   -1.650000
H       7.085000    3.477000   -0.063000

67
10acet
Re     -0.155000   -1.000000    0.026000
C      -0.929000   -0.086000   -1.447000
O      -1.423000    0.503000   -2.319000
N       1.004000    0.427000    0.561000
N       0.653000   -1.868000    1.925000
N      -1.779000   -1.155000    1.010000
C       0.886000    1.761000    0.102000
C       0.282000    2.745000    0.891000
C       0.132000    4.052000    0.443000
C       0.585000    4.398000   -0.829000
C       1.172000    3.432000   -1.644000
C       1.315000    2.133000   -1.173000
F      -0.196000    2.414000    2.097000
F      -0.449000    4.963000    1.214000
F       0.446000    5.640000   -1.268000
F       1.591000    3.751000   -2.863000
F       1.840000    1.213000   -1.995000
C       1.850000    0.279000    1.767000
H       1.428000    0.869000    2.587000
H       2.848000    0.676000    1.554000
C       1.961000   -1.191000    2.120000
H       2.659000   -1.683000    1.441000
H       2.323000   -1.322000    3.148000
C       0.840000   -3.333000    1.930000
H       1.197000   -3.677000    2.908000
H      -0.107000   -3.825000    1.699000
C      -0.351000   -1.456000    2.944000
H      -0.222000   -0.387000    3.130000
H      -0.192000   -1.995000    3.886000
C      -1.749000   -1.672000    2.396000
H      -2.040000   -2.730000    2.394000
H      -2.469000   -1.130000    3.015000
C      -3.045000   -0.722000    0.554000
C      -3.712000   -1.414000   -0.459000
C      -4.928000   -0.963000   -0.959000
C      -5.498000    0.197000   -0.434000
C      -4.850000    0.903000    0.580000
C      -3.634000    0.437000    1.064000
F      -3.159000   -2.515000   -0.978000
F      -5.546000   -1.628000   -1.927000
F      -6.657000    0.633000   -0.904000
F      -5.391000    2.013000    1.068000
F      -2.994000    1.120000    2.018000
H       1.575000   -3.596000    1.168000
C       0.966000   -3.440000   -1.679000
N       0.497000   -2.549000   -1.103000
C       1.585000   -4.556000   -2.352000
H       2.629000   -4.584000   -2.026000
H       1.084000   -5.485000   -2.060000
H       1.526000   -4.439000   -3.438000
O       3.517000   -2.700000   -0.580000
C       3.909000   -1.654000   -1.097000
C       4.553000   -0.603000   -0.267000
C       5.105000   -0.967000    0.971000
C       4.586000    0.740000   -0.667000
C       5.660000   -0.003000    1.803000
H       5.096000   -2.015000    1.257000
C       5.122000    1.708000    0.178000
H       4.165000    1.039000   -1.620000
C       5.659000    1.338000    1.412000
H       6.100000   -0.293000    2.753000
H       5.129000    2.749000   -0.129000
H       6.089000    2.093000    2.064000
C       3.714000   -1.408000   -2.572000
H       2.843000   -0.761000   -2.717000
H       4.575000   -0.910000   -3.024000
H       3.535000   -2.357000   -3.079000

67
ts5acet
Re     -0.211000   -0.940000    0.001000
C      -0.915000    0.101000   -1.418000
O      -1.346000    0.767000   -2.268000
N       0.813000    0.496000    0.775000
N       0.566000   -1.967000    1.835000
N      -1.877000   -1.268000    0.860000
C       0.758000    1.856000    0.384000
C      -0.426000    2.597000    0.453000
C      -0.492000    3.916000    0.020000
C       0.656000    4.544000   -0.458000
C       1.858000    3.840000   -0.512000
C       1.894000    2.519000   -0.086000
F      -1.540000    2.024000    0.920000
F      -1.640000    4.581000    0.078000
F       0.605000    5.804000   -0.866000
F       2.960000    4.428000   -0.968000
F       3.059000    1.855000   -0.144000
C       1.575000    0.275000    2.022000
H       1.032000    0.736000    2.858000
H       2.552000    0.764000    1.957000
C       1.789000   -1.213000    2.219000
H       2.581000   -1.554000    1.549000
H       2.076000   -1.441000    3.254000
C       0.894000   -3.399000    1.674000
H       1.258000   -3.822000    2.618000
H       0.003000   -3.945000    1.356000
C      -0.533000   -1.780000    2.822000
H      -0.501000   -0.746000    3.172000
H      -0.397000   -2.443000    3.685000
C      -1.870000   -2.007000    2.145000
H      -2.056000   -3.068000    1.937000
H      -2.671000   -1.651000    2.797000
C      -3.140000   -0.798000    0.439000
C      -3.698000   -1.228000   -0.768000
C      -4.912000   -0.727000   -1.223000
C      -5.600000    0.212000   -0.455000
C      -5.072000    0.644000    0.762000
C      -3.856000    0.134000    1.197000
F      -3.054000   -2.132000   -1.513000
F      -5.420000   -1.145000   -2.376000
F      -6.758000    0.693000   -0.881000
F      -5.726000    1.540000    1.490000
F      -3.350000    0.557000    2.360000
H       1.663000   -3.495000    0.907000
C       0.626000   -3.326000   -1.933000
N       0.197000   -2.497000   -1.245000
C       1.224000   -4.342000   -2.765000
H       2.310000   -4.252000   -2.656000
H       0.913000   -5.336000   -2.429000
H       0.943000   -4.205000   -3.813000
O       2.997000   -2.145000   -0.678000
C       3.616000   -1.176000   -1.123000
C       4.857000   -0.709000   -0.462000
C       5.351000   -1.443000    0.629000
C       5.547000    0.436000   -0.886000
C       6.501000   -1.034000    1.290000
H       4.826000   -2.344000    0.930000
C       6.699000    0.845000   -0.223000
H       5.183000    1.021000   -1.723000
C       7.175000    0.113000    0.865000
H       6.881000   -1.609000    2.129000
H       7.226000    1.734000   -0.554000
H       8.076000    0.434000    1.380000
C       3.105000   -0.454000   -2.345000
H       2.896000    0.591000   -2.105000
H       3.849000   -0.465000   -3.149000
H       2.187000   -0.929000   -2.692000

67
11acet
Re     -0.022000   -0.874000    0.132000
C      -0.617000    0.105000   -1.352000
O      -1.001000    0.744000   -2.251000
N       0.553000    0.665000    1.177000
N       0.550000   -1.882000    2.187000
N      -1.771000   -1.361000    0.763000
C       0.577000    2.005000    0.724000
C      -0.596000    2.712000    0.441000
C      -0.563000    3.995000   -0.095000
C       0.663000    4.613000   -0.338000
C       1.848000    3.937000   -0.050000
C       1.789000    2.658000    0.485000
F      -1.783000    2.140000    0.655000
F      -1.694000    4.636000   -0.367000
F       0.703000    5.834000   -0.852000
F       3.025000    4.502000   -0.309000
F       2.941000    2.009000    0.730000
C       1.060000    0.505000    2.559000
H       0.265000    0.799000    3.258000
H       1.908000    1.172000    2.737000
C       1.516000   -0.927000    2.785000
H       2.465000   -1.081000    2.264000
H       1.662000   -1.133000    3.855000
C       1.147000   -3.223000    2.070000
H       1.471000   -3.601000    3.048000
H       0.412000   -3.911000    1.646000
C      -0.744000   -1.921000    2.923000
H      -0.928000   -0.930000    3.342000
H      -0.700000   -2.644000    3.747000
C      -1.877000   -2.237000    1.961000
H      -1.850000   -3.284000    1.629000
H      -2.835000   -2.077000    2.462000
C      -3.018000   -0.928000    0.248000
C      -3.464000   -1.305000   -1.019000
C      -4.650000   -0.806000   -1.547000
C      -5.422000    0.075000   -0.793000
C      -5.005000    0.455000    0.483000
C      -3.814000   -0.051000    0.988000
F      -2.738000   -2.156000   -1.755000
F      -5.053000   -1.177000   -2.758000
F      -6.556000    0.550000   -1.287000
F      -5.737000    1.300000    1.199000
F      -3.403000    0.324000    2.205000
H       2.000000   -3.170000    1.391000
C       0.289000   -3.593000   -1.674000
N       0.211000   -2.640000   -1.021000
C       0.363000   -4.768000   -2.517000
H       1.077000   -4.593000   -3.327000
H       0.679000   -5.640000   -1.939000
H      -0.623000   -4.959000   -2.953000
O       2.420000   -1.063000   -0.385000
C       3.239000   -0.364000   -1.007000
C       4.678000   -0.595000   -0.786000
C       5.078000   -1.562000    0.153000
C       5.657000    0.131000   -1.482000
C       6.425000   -1.794000    0.391000
H       4.317000   -2.122000    0.685000
C       7.006000   -0.105000   -1.243000
H       5.374000    0.883000   -2.212000
C       7.391000   -1.065000   -0.307000
H       6.728000   -2.540000    1.119000
H       7.758000    0.460000   -1.785000
H       8.445000   -1.245000   -0.120000
C       2.790000    0.683000   -1.980000
H       3.265000    1.642000   -1.763000
H       3.080000    0.392000   -2.995000
H       1.708000    0.797000   -1.939000

88
15acet
Re     -0.224000   -1.301000   -0.007000
C       0.736000   -0.211000    1.190000
O       1.389000    0.469000    1.877000
N      -0.663000    0.148000   -1.229000
N      -1.158000   -2.494000   -1.699000
N       1.356000   -2.163000   -0.722000
C      -0.245000    1.503000   -1.203000
C       1.106000    1.860000   -1.114000
C       1.543000    3.179000   -1.174000
C       0.627000    4.200000   -1.391000
C      -0.725000    3.886000   -1.489000
C      -1.142000    2.567000   -1.386000
F       2.050000    0.919000   -0.997000
F       2.840000    3.454000   -1.071000
F       1.030000    5.460000   -1.484000
F      -1.623000    4.855000   -1.650000
F      -2.456000    2.334000   -1.484000
C      -1.313000   -0.182000   -2.517000
H      -0.544000   -0.167000   -3.302000
H      -2.062000    0.569000   -2.781000
C      -2.009000   -1.522000   -2.429000
H      -2.935000   -1.413000   -1.864000
H      -2.258000   -1.901000   -3.429000
C      -1.963000   -3.664000   -1.305000
H      -2.378000   -4.169000   -2.187000
H      -1.343000   -4.367000   -0.746000
C      -0.012000   -2.932000   -2.545000
H       0.295000   -2.095000   -3.175000
H      -0.312000   -3.764000   -3.193000
C       1.152000   -3.285000   -1.649000
H       0.958000   -4.202000   -1.073000
H       2.046000   -3.463000   -2.252000
C       2.706000   -1.856000   -0.458000
C       3.285000   -1.986000    0.805000
C       4.601000   -1.604000    1.046000
C       5.380000   -1.110000    0.003000
C       4.836000   -0.995000   -1.276000
C       3.518000   -1.372000   -1.490000
F       2.573000   -2.482000    1.826000
F       5.121000   -1.735000    2.263000
F       6.637000   -0.752000    0.225000
F       5.571000   -0.513000   -2.272000
F       2.989000   -1.229000   -2.712000
Si     -3.197000   -1.309000    1.675000
H      -2.785000   -3.331000   -0.673000
H      -1.736000   -0.976000    1.195000
C      -3.272000   -3.102000    2.225000
H      -2.660000   -3.247000    3.119000
H      -4.309000   -3.322000    2.506000
H      -2.965000   -3.824000    1.467000
C      -3.554000   -0.205000    3.134000
H      -4.586000   -0.402000    3.446000
H      -2.896000   -0.417000    3.981000
H      -3.455000    0.846000    2.859000
C      -4.279000   -0.974000    0.205000
C      -5.091000   -1.963000   -0.374000
C      -4.247000    0.303000   -0.378000
C      -5.832000   -1.691000   -1.523000
H      -5.147000   -2.956000    0.067000
C      -4.984000    0.574000   -1.528000
H      -3.620000    1.076000    0.055000
C      -5.772000   -0.424000   -2.104000
H      -6.458000   -2.462000   -1.963000
H      -4.940000    1.562000   -1.975000
H      -6.345000   -0.212000   -3.002000
C      -0.084000   -3.857000    2.042000
N      -0.249000   -2.947000    1.347000
C       0.157000   -4.971000    2.936000
H      -0.434000   -4.846000    3.848000
H      -0.116000   -5.916000    2.460000
H       1.218000   -4.991000    3.202000
O      -1.836000    1.909000    1.536000
C      -1.004000    2.375000    2.309000
C      -0.372000    3.690000    2.029000
C      -1.153000    4.688000    1.431000
C       0.972000    3.948000    2.325000
C      -0.609000    5.939000    1.166000
H      -2.187000    4.466000    1.183000
C       1.527000    5.187000    2.017000
H       1.596000    3.169000    2.753000
C       0.734000    6.187000    1.454000
H      -1.221000    6.711000    0.713000
H       2.577000    5.375000    2.220000
H       1.166000    7.156000    1.227000
C      -0.677000    1.686000    3.610000
H      -1.359000    2.084000    4.371000
H      -0.844000    0.613000    3.517000
H       0.340000    1.872000    3.952000

88
ts8acet
Re      0.337000   -1.157000   -0.050000
C       0.849000    0.153000    1.184000
O       1.216000    1.000000    1.907000
N      -0.475000    0.090000   -1.308000
N      -0.099000   -2.572000   -1.768000
N       2.150000   -1.488000   -0.688000
C      -0.530000    1.501000   -1.229000
C       0.619000    2.277000   -1.018000
C       0.579000    3.663000   -0.916000
C      -0.622000    4.337000   -1.106000
C      -1.770000    3.607000   -1.388000
C      -1.718000    2.220000   -1.424000
F       1.817000    1.697000   -0.915000
F       1.694000    4.344000   -0.667000
F      -0.676000    5.660000   -1.007000
F      -2.927000    4.234000   -1.590000
F      -2.870000    1.576000   -1.656000
C      -0.925000   -0.418000   -2.621000
H      -0.157000   -0.169000   -3.367000
H      -1.853000    0.066000   -2.935000
C      -1.178000   -1.908000   -2.540000
H      -2.112000   -2.085000   -2.005000
H      -1.264000   -2.347000   -3.542000
C      -0.523000   -3.930000   -1.385000
H      -0.751000   -4.534000   -2.272000
H       0.269000   -4.415000   -0.813000
C       1.163000   -2.637000   -2.558000
H       1.225000   -1.746000   -3.185000
H       1.161000   -3.521000   -3.207000
C       2.341000   -2.615000   -1.610000
H       2.419000   -3.551000   -1.036000
H       3.270000   -2.505000   -2.176000
C       3.322000   -0.786000   -0.352000
C       3.846000   -0.740000    0.941000
C       4.960000    0.034000    1.250000
C       5.598000    0.760000    0.249000
C       5.113000    0.713000   -1.057000
C       3.993000   -0.056000   -1.340000
F       3.270000   -1.442000    1.927000
F       5.428000    0.061000    2.496000
F       6.667000    1.493000    0.536000
F       5.710000    1.414000   -2.016000
F       3.509000   -0.068000   -2.589000
Si     -2.791000   -1.838000    1.527000
H      -1.416000   -3.858000   -0.766000
H      -1.247000   -1.491000    0.913000
C      -2.157000   -3.532000    2.118000
H      -1.536000   -3.395000    3.010000
H      -3.016000   -4.142000    2.419000
H      -1.573000   -4.081000    1.377000
C      -3.926000   -1.432000    2.986000
H      -4.647000   -2.256000    3.047000
H      -3.395000   -1.409000    3.942000
H      -4.485000   -0.502000    2.865000
C      -3.739000   -2.033000   -0.071000
C      -3.998000   -3.325000   -0.563000
C      -4.194000   -0.938000   -0.821000
C      -4.654000   -3.514000   -1.779000
H      -3.688000   -4.200000    0.002000
C      -4.843000   -1.123000   -2.040000
H      -4.016000    0.065000   -0.460000
C      -5.066000   -2.411000   -2.527000
H      -4.845000   -4.520000   -2.141000
H      -5.173000   -0.259000   -2.609000
H      -5.570000   -2.556000   -3.478000
C       1.120000   -3.583000    2.013000
N       0.771000   -2.740000    1.303000
C       1.538000   -4.624000    2.929000
H       0.657000   -5.051000    3.417000
H       2.064000   -5.416000    2.389000
H       2.205000   -4.204000    3.688000
O      -2.592000    0.288000    1.390000
C      -2.027000    1.063000    2.186000
C      -2.162000    2.510000    1.973000
C      -3.358000    2.995000    1.419000
C      -1.142000    3.406000    2.329000
C      -3.545000    4.361000    1.260000
H      -4.136000    2.291000    1.142000
C      -1.320000    4.769000    2.123000
H      -0.196000    3.036000    2.710000
C      -2.523000    5.248000    1.605000
H      -4.476000    4.736000    0.849000
H      -0.518000    5.460000    2.365000
H      -2.661000    6.314000    1.457000
C      -1.331000    0.555000    3.409000
H      -2.076000    0.548000    4.214000
H      -0.957000   -0.460000    3.261000
H      -0.513000    1.199000    3.724000

88
16acet
Re      0.300000   -0.948000   -0.168000
C       0.927000    0.161000    1.190000
O       1.389000    0.841000    2.035000
N      -0.220000    0.454000   -1.402000
N      -0.280000   -2.222000   -1.945000
N       2.084000   -1.647000   -0.725000
C      -0.098000    1.843000   -1.206000
C       1.141000    2.444000   -0.945000
C       1.262000    3.807000   -0.696000
C       0.138000    4.624000   -0.761000
C      -1.097000    4.066000   -1.074000
C      -1.206000    2.696000   -1.266000
F       2.251000    1.706000   -0.926000
F       2.450000    4.333000   -0.415000
F       0.233000    5.927000   -0.509000
F      -2.181000    4.843000   -1.134000
F      -2.427000    2.187000   -1.500000
C      -0.682000    0.077000   -2.750000
H       0.150000    0.209000   -3.457000
H      -1.499000    0.724000   -3.085000
C      -1.188000   -1.352000   -2.728000
H      -2.153000   -1.374000   -2.220000
H      -1.322000   -1.741000   -3.747000
C      -0.976000   -3.476000   -1.602000
H      -1.304000   -4.003000   -2.508000
H      -0.305000   -4.123000   -1.036000
C       0.984000   -2.516000   -2.677000
H       1.254000   -1.633000   -3.261000
H       0.839000   -3.360000   -3.363000
C       2.095000   -2.759000   -1.672000
H       1.956000   -3.719000   -1.147000
H       3.053000   -2.821000   -2.198000
C       3.335000   -1.198000   -0.280000
C       3.772000   -1.288000    1.044000
C       4.975000   -0.728000    1.463000
C       5.801000   -0.091000    0.542000
C       5.408000   -0.008000   -0.792000
C       4.194000   -0.556000   -1.182000
F       3.018000   -1.910000    1.966000
F       5.348000   -0.825000    2.738000
F       6.959000    0.435000    0.933000
F       6.185000    0.611000   -1.678000
F       3.810000   -0.436000   -2.461000
H      -1.845000   -3.239000   -0.987000
H      -1.272000   -1.145000    0.480000
C       0.597000   -3.553000    1.821000
N       0.398000   -2.642000    1.134000
C       0.909000   -4.658000    2.705000
H       0.196000   -4.694000    3.533000
H       0.874000   -5.608000    2.163000
H       1.916000   -4.513000    3.108000
Si     -4.099000   -1.635000    1.409000
C      -3.108000   -3.130000    1.916000
H      -3.002000   -3.208000    3.002000
H      -3.643000   -4.025000    1.577000
H      -2.122000   -3.123000    1.446000
C      -5.714000   -1.511000    2.329000
H      -6.353000   -2.363000    2.069000
H      -5.566000   -1.519000    3.413000
H      -6.251000   -0.598000    2.056000
C      -4.285000   -1.479000   -0.435000
C      -4.572000   -2.614000   -1.214000
C      -4.229000   -0.231000   -1.073000
C      -4.805000   -2.500000   -2.583000
H      -4.619000   -3.600000   -0.756000
C      -4.466000   -0.114000   -2.441000
H      -3.971000    0.656000   -0.508000
C      -4.759000   -1.249000   -3.197000
H      -5.029000   -3.387000   -3.170000
H      -4.411000    0.862000   -2.914000
H      -4.948000   -1.159000   -4.263000
O      -3.341000   -0.117000    1.835000
C      -2.311000    0.409000    2.387000
C      -2.166000    1.836000    2.237000
C      -3.202000    2.574000    1.616000
C      -1.035000    2.520000    2.732000
C      -3.103000    3.947000    1.493000
H      -4.083000    2.057000    1.257000
C      -0.932000    3.894000    2.575000
H      -0.220000    1.983000    3.196000
C      -1.960000    4.607000    1.959000
H      -3.898000    4.508000    1.016000
H      -0.046000    4.410000    2.930000
H      -1.869000    5.681000    1.826000
C      -1.460000   -0.415000    3.286000
H      -1.963000   -0.449000    4.263000
H      -1.364000   -1.425000    2.895000
H      -0.466000    0.002000    3.424000

88
16acet
Re      0.300000   -0.948000   -0.168000
C       0.927000    0.161000    1.190000
O       1.389000    0.841000    2.035000
N      -0.220000    0.454000   -1.402000
N      -0.280000   -2.222000   -1.945000
N       2.084000   -1.647000   -0.725000
C      -0.098000    1.843000   -1.206000
C       1.141000    2.444000   -0.945000
C       1.262000    3.807000   -0.696000
C       0.138000    4.624000   -0.761000
C      -1.097000    4.066000   -1.074000
C      -1.206000    2.696000   -1.266000
F       2.251000    1.706000   -0.926000
F       2.450000    4.333000   -0.415000
F       0.233000    5.927000   -0.509000
F      -2.181000    4.843000   -1.134000
F      -2.427000    2.187000   -1.500000
C      -0.682000    0.077000   -2.750000
H       0.150000    0.209000   -3.457000
H      -1.499000    0.724000   -3.085000
C      -1.188000   -1.352000   -2.728000
H      -2.153000   -1.374000   -2.220000
H      -1.322000   -1.741000   -3.747000
C      -0.976000   -3.476000   -1.602000
H      -1.304000   -4.003000   -2.508000
H      -0.305000   -4.123000   -1.036000
C       0.984000   -2.516000   -2.677000
H       1.254000   -1.633000   -3.261000
H       0.839000   -3.360000   -3.363000
C       2.095000   -2.759000   -1.672000
H       1.956000   -3.719000   -1.147000
H       3.053000   -2.821000   -2.198000
C       3.335000   -1.198000   -0.280000
C       3.772000   -1.288000    1.044000
C       4.975000   -0.728000    1.463000
C       5.801000   -0.091000    0.542000
C       5.408000   -0.008000   -0.792000
C       4.194000   -0.556000   -1.182000
F       3.018000   -1.910000    1.966000
F       5.348000   -0.825000    2.738000
F       6.959000    0.435000    0.933000
F       6.185000    0.611000   -1.678000
F       3.810000   -0.436000   -2.461000
H      -1.845000   -3.239000   -0.987000
H      -1.272000   -1.145000    0.480000
C       0.597000   -3.553000    1.821000
N       0.398000   -2.642000    1.134000
C       0.909000   -4.658000    2.705000
H       0.874000   -5.608000    2.163000
H       1.916000   -4.513000    3.108000
H       0.196000   -4.694000    3.533000
Si     -4.099000   -1.635000    1.409000
C      -3.108000   -3.130000    1.916000
H      -3.002000   -3.208000    3.002000
H      -3.643000   -4.025000    1.577000
H      -2.122000   -3.123000    1.446000
C      -5.714000   -1.511000    2.329000
H      -6.353000   -2.363000    2.069000
H      -5.566000   -1.519000    3.413000
H      -6.251000   -0.598000    2.056000
C      -4.285000   -1.479000   -0.435000
C      -4.572000   -2.614000   -1.214000
C      -4.229000   -0.231000   -1.073000
C      -4.805000   -2.500000   -2.583000
H      -4.619000   -3.600000   -0.756000
C      -4.466000   -0.114000   -2.441000
H      -3.971000    0.656000   -0.508000
C      -4.759000   -1.249000   -3.197000
H      -5.029000   -3.387000   -3.170000
H      -4.411000    0.862000   -2.914000
H      -4.948000   -1.159000   -4.263000
O      -3.341000   -0.117000    1.835000
C      -2.311000    0.409000    2.387000
C      -2.166000    1.836000    2.237000
C      -3.202000    2.574000    1.616000
C      -1.035000    2.520000    2.732000
C      -3.103000    3.947000    1.493000
H      -4.083000    2.057000    1.257000
C      -0.932000    3.894000    2.575000
H      -0.220000    1.983000    3.196000
C      -1.960000    4.607000    1.959000
H      -3.898000    4.508000    1.016000
H      -0.046000    4.410000    2.930000
H      -1.869000    5.681000    1.826000
C      -1.460000   -0.415000    3.286000
H      -1.963000   -0.449000    4.263000
H      -1.364000   -1.425000    2.895000
H      -0.466000    0.002000    3.424000

88
ts9acet
Re      0.277000   -0.852000   -0.109000
C       1.155000    0.133000    1.212000
O       1.773000    0.717000    2.021000
N      -0.130000    0.630000   -1.286000
N      -0.515000   -2.001000   -1.912000
N       1.920000   -1.733000   -0.765000
C       0.079000    2.000000   -1.034000
C       1.355000    2.520000   -0.782000
C       1.555000    3.863000   -0.482000
C       0.473000    4.740000   -0.482000
C      -0.799000    4.262000   -0.783000
C      -0.983000    2.910000   -1.035000
F       2.423000    1.722000   -0.825000
F       2.776000    4.315000   -0.217000
F       0.647000    6.023000   -0.184000
F      -1.841000    5.093000   -0.772000
F      -2.232000    2.470000   -1.265000
C      -0.652000    0.349000   -2.637000
H       0.184000    0.402000   -3.349000
H      -1.387000    1.099000   -2.943000
C      -1.327000   -1.006000   -2.649000
H      -2.279000   -0.930000   -2.125000
H      -1.523000   -1.344000   -3.676000
C      -1.342000   -3.178000   -1.600000
H      -1.733000   -3.638000   -2.517000
H      -0.746000   -3.913000   -1.056000
C       0.682000   -2.416000   -2.696000
H       1.036000   -1.554000   -3.265000
H       0.416000   -3.216000   -3.399000
C       1.785000   -2.815000   -1.737000
H       1.552000   -3.763000   -1.227000
H       2.718000   -2.969000   -2.288000
C       3.231000   -1.394000   -0.395000
C       3.748000   -1.622000    0.882000
C       5.015000   -1.181000    1.249000
C       5.814000   -0.526000    0.316000
C       5.336000   -0.307000   -0.976000
C       4.063000   -0.744000   -1.313000
F       3.005000   -2.259000    1.801000
F       5.471000   -1.403000    2.480000
F       7.030000   -0.112000    0.655000
F       6.093000    0.327000   -1.867000
F       3.596000   -0.506000   -2.547000
H      -2.178000   -2.865000   -0.978000
H      -1.284000   -0.689000    0.737000
C       0.280000   -3.528000    1.781000
N       0.169000   -2.573000    1.137000
C       0.471000   -4.696000    2.617000
H       0.154000   -5.604000    2.096000
H       1.532000   -4.778000    2.870000
H      -0.105000   -4.595000    3.541000
Si     -4.328000   -1.585000    1.207000
C      -3.464000   -3.208000    1.540000
H      -3.494000   -3.466000    2.603000
H      -3.975000   -4.009000    0.995000
H      -2.425000   -3.182000    1.202000
C      -5.946000   -1.440000    2.113000
H      -6.649000   -2.195000    1.747000
H      -5.819000   -1.587000    3.190000
H      -6.397000   -0.457000    1.948000
C      -4.473000   -1.208000   -0.614000
C      -4.817000   -2.216000   -1.531000
C      -4.316000    0.101000   -1.097000
C      -5.000000   -1.924000   -2.882000
H      -4.945000   -3.244000   -1.198000
C      -4.506000    0.398000   -2.445000
H      -4.011000    0.894000   -0.426000
C      -4.851000   -0.615000   -3.340000
H      -5.267000   -2.716000   -3.576000
H      -4.372000    1.417000   -2.794000
H      -5.001000   -0.387000   -4.391000
O      -3.425000   -0.242000    1.808000
C      -2.245000    0.094000    2.236000
C      -1.971000    1.527000    2.216000
C      -2.936000    2.412000    1.694000
C      -0.814000    2.061000    2.814000
C      -2.738000    3.781000    1.747000
H      -3.851000    2.015000    1.275000
C      -0.607000    3.433000    2.839000
H      -0.065000    1.416000    3.249000
C      -1.563000    4.295000    2.303000
H      -3.485000    4.452000    1.338000
H       0.301000    3.829000    3.281000
H      -1.396000    5.368000    2.314000
C      -1.550000   -0.809000    3.206000
H      -1.959000   -0.587000    4.200000
H      -1.745000   -1.852000    2.970000
H      -0.475000   -0.646000    3.220000

88
17acet
Re      0.590000   -0.832000   -0.134000
C       1.492000    0.117000    1.237000
O       2.070000    0.707000    2.055000
N       0.071000    0.726000   -1.129000
N      -0.308000   -1.821000   -1.939000
N       2.147000   -1.703000   -0.796000
C       0.376000    2.072000   -0.818000
C       1.692000    2.532000   -0.725000
C       1.983000    3.846000   -0.379000
C       0.942000    4.747000   -0.162000
C      -0.379000    4.324000   -0.288000
C      -0.648000    2.998000   -0.600000
F       2.709000    1.693000   -0.958000
F       3.245000    4.248000   -0.277000
F       1.208000    6.004000    0.167000
F      -1.374000    5.177000   -0.065000
F      -1.919000    2.596000   -0.674000
C      -0.566000    0.568000   -2.453000
H       0.191000    0.730000   -3.232000
H      -1.347000    1.319000   -2.590000
C      -1.208000   -0.799000   -2.532000
H      -2.122000   -0.794000   -1.935000
H      -1.476000   -1.061000   -3.562000
C      -1.066000   -3.062000   -1.687000
H      -1.469000   -3.470000   -2.621000
H      -0.417000   -3.804000   -1.218000
C       0.864000   -2.091000   -2.818000
H       1.159000   -1.149000   -3.286000
H       0.599000   -2.802000   -3.610000
C       2.026000   -2.582000   -1.981000
H       1.886000   -3.614000   -1.638000
H       2.943000   -2.553000   -2.575000
C       3.463000   -1.491000   -0.330000
C       3.850000   -1.915000    0.943000
C       5.120000   -1.645000    1.438000
C       6.034000   -0.954000    0.643000
C       5.676000   -0.535000   -0.639000
C       4.400000   -0.812000   -1.113000
F       2.978000   -2.575000    1.714000
F       5.467000   -2.049000    2.654000
F       7.247000   -0.696000    1.106000
F       6.546000    0.127000   -1.390000
F       4.047000   -0.401000   -2.335000
H      -1.896000   -2.839000   -1.015000
C      -0.651000   -2.933000    1.940000
N      -0.292000   -2.115000    1.199000
C      -1.074000   -3.964000    2.861000
H      -2.059000   -4.343000    2.573000
H      -0.348000   -4.783000    2.827000
H      -1.118000   -3.566000    3.878000
Si     -5.162000   -1.485000    0.517000
H      -2.609000   -0.917000    1.319000
C      -4.403000   -3.200000    0.738000
H      -4.759000   -3.668000    1.661000
H      -4.669000   -3.861000   -0.094000
H      -3.309000   -3.142000    0.777000
C      -7.015000   -1.528000    0.702000
H      -7.472000   -2.143000   -0.081000
H      -7.304000   -1.937000    1.675000
H      -7.428000   -0.519000    0.618000
C      -4.663000   -0.792000   -1.158000
C      -4.769000   -1.550000   -2.337000
C      -4.285000    0.556000   -1.272000
C      -4.528000   -0.980000   -3.586000
H      -5.063000   -2.597000   -2.289000
C      -4.048000    1.133000   -2.520000
H      -4.179000    1.161000   -0.377000
C      -4.174000    0.367000   -3.679000
H      -4.631000   -1.578000   -4.487000
H      -3.771000    2.181000   -2.583000
H      -4.004000    0.819000   -4.652000
O      -4.587000   -0.443000    1.692000
C      -3.229000   -0.419000    2.085000
C      -2.715000    1.000000    2.215000
C      -3.565000    2.102000    2.149000
C      -1.351000    1.204000    2.447000
C      -3.052000    3.391000    2.306000
H      -4.624000    1.942000    1.980000
C      -0.837000    2.487000    2.608000
H      -0.688000    0.348000    2.534000
C      -1.693000    3.587000    2.541000
H      -3.720000    4.245000    2.249000
H       0.226000    2.623000    2.782000
H      -1.301000    4.592000    2.663000
C      -3.094000   -1.172000    3.409000
H      -3.726000   -0.688000    4.158000
H      -3.432000   -2.207000    3.297000
H      -2.064000   -1.159000    3.778000

51
(19)
Re     -0.052000   -1.229000    0.085000
O      -0.065000   -2.934000   -0.846000
O       0.417000   -4.405000   -2.430000
N       1.555000   -0.568000    0.920000
N      -0.082000   -2.470000    1.981000
N      -1.699000   -0.600000    0.853000
C       2.384000    0.450000    0.412000
C       3.119000    0.267000   -0.763000
C       3.875000    1.296000   -1.313000
C       3.931000    2.530000   -0.671000
C       3.220000    2.734000    0.510000
C       2.458000    1.698000    1.035000
C       1.972000   -1.144000    2.212000
H       2.445000   -0.379000    2.835000
H       2.710000   -1.941000    2.048000
C       0.732000   -1.659000    2.922000
H       0.987000   -2.243000    3.817000
H       0.138000   -0.794000    3.230000
C       0.457000   -3.838000    1.863000
H      -0.071000   -4.363000    1.068000
H       0.363000   -4.375000    2.816000
H       1.508000   -3.789000    1.573000
C      -1.515000   -2.507000    2.358000
H      -1.985000   -3.243000    1.699000
H      -1.643000   -2.841000    3.398000
C      -2.166000   -1.151000    2.136000
H      -1.940000   -0.448000    2.949000
H      -3.255000   -1.279000    2.114000
C      -2.392000    0.546000    0.411000
C      -2.235000    1.777000    1.051000
C      -2.852000    2.928000    0.578000
C      -3.652000    2.856000   -0.561000
C      -3.822000    1.641000   -1.220000
C      -3.205000    0.498000   -0.723000
F       3.074000   -0.909000   -1.395000
F       4.557000    1.104000   -2.441000
F       4.661000    3.517000   -1.186000
F       3.267000    3.918000    1.120000
F       1.761000    1.906000    2.159000
F      -1.439000    1.855000    2.124000
F      -2.681000    4.095000    1.198000
F      -4.248000    3.952000   -1.024000
F      -4.584000    1.577000   -2.310000
F      -3.367000   -0.659000   -1.372000
C      -0.064000   -3.335000   -2.145000
C      -0.710000   -2.412000   -3.148000
H      -0.940000   -2.982000   -4.049000
H      -0.016000   -1.609000   -3.410000
H      -1.612000   -1.947000   -2.744000
C      -0.027000   -0.012000   -1.325000
O      -0.010000    0.800000   -2.175000

51
ts10
Re     -0.760000    0.077000    0.006000
O      -1.441000   -1.118000   -1.387000
O      -1.782000   -3.331000   -1.553000
N       0.987000    0.000000    0.823000
N      -1.203000   -1.330000    1.751000
N      -2.036000    1.132000    0.979000
C       2.100000    0.770000    0.433000
C       2.717000    0.582000   -0.807000
C       3.761000    1.398000   -1.229000
C       4.229000    2.408000   -0.392000
C       3.645000    2.604000    0.857000
C       2.593000    1.788000    1.254000
C       1.193000   -0.868000    1.995000
H       1.936000   -0.434000    2.669000
H       1.566000   -1.852000    1.681000
C      -0.134000   -0.970000    2.722000
H      -0.100000   -1.698000    3.544000
H      -0.361000    0.015000    3.137000
C      -1.178000   -2.786000    1.508000
H      -1.977000   -3.068000    0.826000
H      -1.292000   -3.337000    2.451000
H      -0.239000   -3.063000    1.028000
C      -2.541000   -0.909000    2.225000
H      -3.266000   -1.346000    1.531000
H      -2.749000   -1.303000    3.230000
C      -2.674000    0.606000    2.196000
H      -2.220000    1.073000    3.081000
H      -3.739000    0.866000    2.205000
C      -2.384000    2.463000    0.670000
C      -1.498000    3.523000    0.875000
C      -1.819000    4.820000    0.489000
C      -3.063000    5.081000   -0.081000
C      -3.972000    4.044000   -0.279000
C      -3.625000    2.753000    0.099000
F       2.280000   -0.380000   -1.623000
F       4.325000    1.209000   -2.420000
F       5.235000    3.186000   -0.785000
F       4.090000    3.573000    1.657000
F       2.029000    1.990000    2.453000
F      -0.302000    3.289000    1.419000
F      -0.954000    5.814000    0.678000
F      -3.382000    6.322000   -0.441000
F      -5.159000    4.295000   -0.830000
F      -4.494000    1.754000   -0.108000
C      -2.213000   -2.199000   -1.487000
C      -3.682000   -1.846000   -1.588000
H      -4.296000   -2.744000   -1.523000
H      -3.861000   -1.351000   -2.548000
H      -3.955000   -1.127000   -0.810000
C      -0.323000    1.400000   -1.239000
O      -0.034000    2.269000   -1.970000

51
(18)
Re     -0.312000   -1.199000   -0.137000
O      -1.854000   -2.300000   -1.264000
O       0.218000   -2.907000   -1.401000
N       1.421000   -1.042000    0.696000
N      -0.654000   -2.560000    1.633000
N      -1.590000   -0.140000    0.851000
C       2.447000   -0.143000    0.352000
C       3.100000   -0.192000   -0.882000
C       4.046000    0.763000   -1.241000
C       4.381000    1.776000   -0.347000
C       3.762000    1.836000    0.899000
C       2.810000    0.881000    1.232000
C       1.717000   -1.941000    1.823000
H       2.451000   -1.493000    2.500000
H       2.147000   -2.880000    1.448000
C       0.426000   -2.182000    2.585000
H       0.541000   -2.949000    3.362000
H       0.143000   -1.242000    3.064000
C      -0.611000   -4.003000    1.345000
H      -1.379000   -4.239000    0.606000
H      -0.792000   -4.591000    2.255000
H       0.360000   -4.262000    0.922000
C      -1.998000   -2.174000    2.126000
H      -2.718000   -2.620000    1.435000
H      -2.178000   -2.575000    3.134000
C      -2.168000   -0.663000    2.096000
H      -1.685000   -0.179000    2.958000
H      -3.237000   -0.435000    2.157000
C      -2.063000    1.131000    0.475000
C      -1.230000    2.254000    0.481000
C      -1.674000    3.493000    0.034000
C      -2.988000    3.640000   -0.402000
C      -3.846000    2.543000   -0.401000
C      -3.379000    1.309000    0.035000
F       2.805000   -1.158000   -1.753000
F       4.649000    0.700000   -2.427000
F       5.295000    2.686000   -0.681000
F       4.077000    2.808000    1.756000
F       2.207000    0.955000    2.428000
F       0.032000    2.143000    0.902000
F      -0.855000    4.544000    0.039000
F      -3.424000    4.827000   -0.821000
F      -5.104000    2.681000   -0.824000
F      -4.208000    0.258000    0.015000
C      -0.986000   -3.081000   -1.770000
C      -1.356000   -4.123000   -2.773000
H      -0.679000   -4.975000   -2.702000
H      -1.257000   -3.691000   -3.774000
H      -2.393000   -4.433000   -2.634000
C      -0.013000    0.068000   -1.474000
O       0.177000    0.897000   -2.281000

65
(20)
Re     -0.311000   -1.082000    0.285000
O       0.511000   -2.678000   -0.501000
O       1.877000   -3.613000   -1.978000
N       0.795000    0.198000    1.202000
N      -0.157000   -2.150000    2.286000
N      -2.159000   -1.058000    0.816000
C       1.160000    1.482000    0.757000
C       1.855000    1.686000   -0.440000
C       2.208000    2.958000   -0.876000
C       1.869000    4.071000   -0.114000
C       1.161000    3.904000    1.073000
C       0.809000    2.625000    1.487000
C       1.303000   -0.188000    2.540000
H       1.470000    0.697000    3.159000
H       2.258000   -0.710000    2.428000
C       0.258000   -1.061000    3.211000
H       0.629000   -1.482000    4.155000
H      -0.617000   -0.441000    3.425000
C       0.778000   -3.292000    2.369000
H       0.561000   -3.986000    1.556000
H       0.672000   -3.796000    3.339000
H       1.805000   -2.946000    2.249000
C      -1.535000   -2.621000    2.561000
H      -1.674000   -3.529000    1.967000
H      -1.656000   -2.880000    3.623000
C      -2.560000   -1.589000    2.127000
H      -2.649000   -0.766000    2.849000
H      -3.544000   -2.067000    2.056000
C      -3.148000   -0.301000    0.154000
C      -3.481000    0.985000    0.582000
C      -4.393000    1.771000   -0.113000
C      -4.996000    1.264000   -1.262000
C      -4.678000   -0.016000   -1.711000
C      -3.771000   -0.788000   -0.996000
F       2.173000    0.651000   -1.214000
F       2.881000    3.112000   -2.016000
F       2.210000    5.292000   -0.522000
F       0.811000    4.968000    1.798000
F       0.104000    2.491000    2.620000
F      -2.873000    1.488000    1.662000
F      -4.688000    3.001000    0.306000
F      -5.872000    2.006000   -1.935000
F      -5.251000   -0.494000   -2.815000
F      -3.459000   -2.007000   -1.450000
C       0.840000   -3.019000   -1.763000
C      -0.145000   -2.664000   -2.850000
H      -0.026000   -3.365000   -3.677000
H       0.076000   -1.657000   -3.216000
H      -1.172000   -2.665000   -2.483000
C      -0.589000   -0.045000   -1.236000
O      -0.814000    0.642000   -2.163000
C       5.308000    1.011000   -0.663000
C       4.837000   -0.010000    0.149000
C       4.321000   -1.179000   -0.428000
C       4.299000   -1.329000   -1.819000
C       4.780000   -0.304000   -2.630000
C       5.273000    0.865000   -2.054000
H       5.696000    1.925000   -0.224000
H       4.843000    0.074000    1.232000
H       3.874000   -2.231000   -2.252000
H       4.754000   -0.409000   -3.711000
H       5.628000    1.672000   -2.688000
C       3.748000   -2.232000    0.424000
O       3.722000   -2.169000    1.648000
H       3.302000   -3.089000   -0.111000

65
ts11
Re     -0.773000   -0.102000    0.009000
O      -0.342000   -1.914000   -0.659000
O       0.447000   -1.704000   -2.765000
N       0.157000    1.367000    0.864000
N      -0.650000   -0.934000    2.120000
N      -2.627000   -0.052000    0.483000
C       0.256000    2.687000    0.389000
C       0.963000    3.030000   -0.767000
C       0.968000    4.330000   -1.263000
C       0.284000    5.335000   -0.586000
C      -0.414000    5.028000    0.579000
C      -0.422000    3.721000    1.046000
C       0.691000    1.122000    2.218000
H       0.816000    2.062000    2.764000
H       1.674000    0.646000    2.129000
C      -0.295000    0.240000    2.962000
H       0.096000   -0.092000    3.933000
H      -1.201000    0.826000    3.133000
C       0.326000   -2.026000    2.300000
H       0.122000   -2.801000    1.560000
H       0.262000   -2.439000    3.317000
H       1.328000   -1.645000    2.109000
C      -2.023000   -1.418000    2.394000
H      -2.122000   -2.376000    1.875000
H      -2.176000   -1.585000    3.470000
C      -3.051000   -0.449000    1.833000
H      -3.168000    0.442000    2.466000
H      -4.027000   -0.946000    1.789000
C      -3.621000    0.548000   -0.316000
C      -4.054000    1.853000   -0.081000
C      -4.971000    2.479000   -0.918000
C      -5.478000    1.787000   -2.015000
C      -5.061000    0.483000   -2.272000
C      -4.150000   -0.127000   -1.418000
F       1.634000    2.097000   -1.448000
F       1.645000    4.621000   -2.374000
F       0.297000    6.584000   -1.049000
F      -1.078000    5.985000    1.231000
F      -1.114000    3.439000    2.161000
F      -3.545000    2.532000    0.953000
F      -5.363000    3.730000   -0.680000
F      -6.359000    2.374000   -2.822000
F      -5.547000   -0.174000   -3.325000
F      -3.746000   -1.373000   -1.687000
C      -0.187000   -2.315000   -1.929000
C      -0.889000   -3.623000   -2.195000
H      -0.636000   -3.994000   -3.188000
H      -1.968000   -3.454000   -2.125000
H      -0.620000   -4.357000   -1.431000
C      -1.002000    0.746000   -1.641000
O      -1.202000    1.334000   -2.635000
C       6.174000    1.062000   -0.589000
C       4.959000    0.491000   -0.237000
C       4.020000    0.183000   -1.229000
C       4.303000    0.452000   -2.572000
C       5.521000    1.026000   -2.924000
C       6.454000    1.330000   -1.933000
H       6.907000    1.303000    0.175000
H       4.711000    0.274000    0.798000
H       3.561000    0.216000   -3.332000
H       5.742000    1.240000   -3.965000
H       7.405000    1.779000   -2.207000
C       2.715000   -0.401000   -0.878000
O       2.360000   -0.628000    0.273000
H       2.038000   -0.630000   -1.719000

65
(21)
Re      0.212000   -0.831000    0.526000
O       0.897000   -2.703000    0.169000
O       1.591000   -2.727000   -1.982000
N       0.507000    0.971000    1.258000
N       0.433000   -1.309000    2.834000
N      -1.611000   -1.249000    0.984000
C       0.224000    2.202000    0.643000
C       0.851000    2.639000   -0.528000
C       0.472000    3.814000   -1.169000
C      -0.530000    4.611000   -0.623000
C      -1.153000    4.220000    0.559000
C      -0.773000    3.033000    1.171000
C       1.067000    1.057000    2.622000
H       0.907000    2.053000    3.047000
H       2.151000    0.886000    2.576000
C       0.386000    0.018000    3.500000
H       0.840000   -0.038000    4.499000
H      -0.660000    0.313000    3.611000
C       1.671000   -2.035000    3.152000
H       1.728000   -2.920000    2.516000
H       1.706000   -2.321000    4.213000
H       2.525000   -1.400000    2.912000
C      -0.768000   -2.130000    3.108000
H      -0.555000   -3.128000    2.715000
H      -0.960000   -2.208000    4.189000
C      -1.981000   -1.566000    2.377000
H      -2.371000   -0.663000    2.868000
H      -2.781000   -2.315000    2.389000
C      -2.710000   -1.106000    0.107000
C      -3.513000    0.036000    0.130000
C      -4.542000    0.222000   -0.786000
C      -4.785000   -0.754000   -1.749000
C      -3.999000   -1.903000   -1.793000
C      -2.979000   -2.073000   -0.863000
F       1.838000    1.919000   -1.073000
F       1.086000    4.196000   -2.289000
F      -0.886000    5.746000   -1.225000
F      -2.116000    4.978000    1.088000
F      -1.391000    2.666000    2.303000
F      -3.265000    0.990000    1.034000
F      -5.290000    1.325000   -0.752000
F      -5.770000   -0.588000   -2.630000
F      -4.235000   -2.834000   -2.716000
F      -2.228000   -3.176000   -0.926000
C       1.196000   -3.300000   -0.981000
C       0.994000   -4.795000   -0.912000
H       1.370000   -5.272000   -1.817000
H      -0.077000   -4.996000   -0.807000
H       1.493000   -5.204000   -0.029000
C      -0.157000   -0.314000   -1.221000
O      -0.451000    0.060000   -2.294000
C       6.845000    0.425000   -0.077000
C       5.509000    0.124000    0.145000
C       4.685000   -0.223000   -0.935000
C       5.207000   -0.265000   -2.234000
C       6.548000    0.035000   -2.453000
C       7.363000    0.380000   -1.375000
H       7.489000    0.696000    0.755000
H       5.079000    0.153000    1.141000
H       4.557000   -0.536000   -3.063000
H       6.956000    0.004000   -3.458000
H       8.410000    0.617000   -1.546000
C       3.270000   -0.537000   -0.735000
O       2.740000   -0.552000    0.378000
H       2.673000   -0.786000   -1.623000

72
(22)
Re      0.038000   -0.483000    0.552000
C      -0.624000   -0.056000   -1.145000
O      -1.108000    0.255000   -2.165000
N       0.053000    1.338000    1.226000
N       0.642000   -0.876000    2.702000
N      -1.492000   -1.488000    1.118000
C      -0.372000    2.488000    0.531000
C      -1.686000    2.626000    0.068000
C      -2.085000    3.718000   -0.694000
C      -1.179000    4.738000   -0.970000
C       0.125000    4.650000   -0.489000
C       0.505000    3.542000    0.257000
F      -2.592000    1.683000    0.338000
F      -3.338000    3.806000   -1.137000
F      -1.556000    5.793000   -1.690000
F       1.000000    5.623000   -0.746000
F       1.768000    3.483000    0.708000
C       0.410000    1.586000    2.634000
H      -0.507000    1.762000    3.216000
H       1.028000    2.486000    2.725000
C       1.205000    0.410000    3.177000
H       2.224000    0.463000    2.786000
H       1.250000    0.438000    4.275000
C       1.620000   -1.962000    2.892000
H       1.896000   -2.056000    3.952000
H       1.193000   -2.900000    2.538000
C      -0.646000   -1.193000    3.369000
H      -1.189000   -0.257000    3.519000
H      -0.472000   -1.656000    4.351000
C      -1.488000   -2.078000    2.468000
H      -1.098000   -3.104000    2.424000
H      -2.506000   -2.130000    2.868000
C      -2.658000   -1.701000    0.358000
C      -2.639000   -2.482000   -0.800000
C      -3.766000   -2.615000   -1.603000
C      -4.953000   -1.988000   -1.232000
C      -5.006000   -1.225000   -0.067000
C      -3.864000   -1.094000    0.714000
F      -1.513000   -3.101000   -1.163000
F      -3.725000   -3.355000   -2.709000
F      -6.040000   -2.120000   -1.989000
F      -6.143000   -0.625000    0.286000
F      -3.918000   -0.355000    1.829000
H       2.501000   -1.757000    2.283000
O       1.532000   -1.655000   -2.240000
O       1.512000   -1.672000    0.031000
C       1.816000   -2.178000   -1.186000
C       2.561000   -3.477000   -1.049000
H       2.828000   -3.863000   -2.031000
H       1.932000   -4.198000   -0.516000
H       3.464000   -3.312000   -0.456000
Si      3.685000    1.059000   -0.419000
H       2.886000    0.826000    0.819000
C       2.562000    1.436000   -1.870000
H       3.151000    1.697000   -2.756000
H       1.936000    0.575000   -2.117000
H       1.913000    2.286000   -1.643000
C       4.870000    2.486000   -0.083000
H       5.511000    2.663000   -0.954000
H       4.311000    3.405000    0.121000
H       5.519000    2.277000    0.773000
C       4.662000   -0.526000   -0.705000
C       4.838000   -1.070000   -1.986000
C       5.268000   -1.188000    0.376000
C       5.604000   -2.219000   -2.184000
H       4.352000   -0.606000   -2.840000
C       6.032000   -2.339000    0.187000
H       5.143000   -0.798000    1.385000
C       6.205000   -2.853000   -1.099000
H       5.722000   -2.624000   -3.185000
H       6.492000   -2.834000    1.038000
H       6.799000   -3.750000   -1.251000

72
ts12
Re      0.917000   -0.729000    0.009000
C       0.237000   -0.312000   -1.684000
O      -0.259000   -0.002000   -2.698000
N       0.697000    1.064000    0.743000
N       1.541000   -1.096000    2.162000
N      -0.543000   -1.840000    0.554000
C       0.205000    2.177000    0.037000
C      -1.107000    2.221000   -0.447000
C      -1.565000    3.271000   -1.235000
C      -0.721000    4.340000   -1.523000
C       0.581000    4.343000   -1.029000
C       1.019000    3.276000   -0.255000
F      -1.950000    1.221000   -0.179000
F      -2.814000    3.270000   -1.697000
F      -1.155000    5.355000   -2.268000
F       1.399000    5.361000   -1.300000
F       2.281000    3.296000    0.206000
C       1.042000    1.329000    2.148000
H       0.121000    1.394000    2.745000
H       1.561000    2.288000    2.252000
C       1.966000    0.234000    2.661000
H       2.971000    0.404000    2.267000
H       2.017000    0.242000    3.760000
C       2.624000   -2.080000    2.336000
H       2.913000   -2.159000    3.393000
H       2.293000   -3.051000    1.969000
C       0.288000   -1.555000    2.816000
H      -0.339000   -0.679000    2.999000
H       0.507000   -2.036000    3.779000
C      -0.469000   -2.480000    1.881000
H       0.024000   -3.457000    1.788000
H      -1.473000   -2.652000    2.281000
C      -1.714000   -2.091000   -0.186000
C      -1.683000   -2.812000   -1.382000
C      -2.826000   -2.976000   -2.158000
C      -4.037000   -2.443000   -1.722000
C      -4.100000   -1.745000   -0.519000
C      -2.945000   -1.581000    0.234000
F      -0.536000   -3.345000   -1.807000
F      -2.774000   -3.658000   -3.300000
F      -5.137000   -2.607000   -2.454000
F      -5.260000   -1.236000   -0.103000
F      -3.008000   -0.901000    1.387000
H       3.477000   -1.783000    1.726000
O       2.414000   -1.826000   -2.798000
O       2.351000   -1.979000   -0.537000
C       2.665000   -2.416000   -1.770000
C       3.398000   -3.730000   -1.704000
H       3.649000   -4.072000   -2.707000
H       2.774000   -4.470000   -1.194000
H       4.311000   -3.595000   -1.118000
Si      4.211000    0.891000   -1.065000
H       3.205000    0.514000   -0.013000
C       3.291000    1.362000   -2.623000
H       3.972000    1.690000   -3.415000
H       2.715000    0.503000   -2.980000
H       2.597000    2.181000   -2.413000
C       5.264000    2.296000   -0.381000
H       6.061000    2.540000   -1.092000
H       4.665000    3.195000   -0.215000
H       5.740000    2.015000    0.564000
C       5.309000   -0.620000   -1.293000
C       5.573000   -1.168000   -2.557000
C       5.917000   -1.219000   -0.178000
C       6.425000   -2.263000   -2.703000
H       5.090000   -0.752000   -3.436000
C       6.762000   -2.317000   -0.315000
H       5.731000   -0.818000    0.818000
C       7.022000   -2.838000   -1.583000
H       6.613000   -2.673000   -3.691000
H       7.221000   -2.766000    0.563000
H       7.682000   -3.694000   -1.696000

72
(23)
Re      0.248000   -0.408000    0.517000
C      -0.438000   -0.032000   -1.179000
O      -0.937000    0.254000   -2.200000
N      -0.179000    1.346000    1.292000
N       0.869000   -0.738000    2.721000
N      -1.149000   -1.610000    1.067000
C      -0.724000    2.434000    0.585000
C      -2.011000    2.385000    0.034000
C      -2.510000    3.413000   -0.758000
C      -1.740000    4.550000   -0.986000
C      -0.468000    4.644000   -0.427000
C       0.013000    3.598000    0.350000
F      -2.785000    1.318000    0.241000
F      -3.732000    3.325000   -1.282000
F      -2.216000    5.544000   -1.735000
F       0.279000    5.729000   -0.640000
F       1.247000    3.704000    0.872000
C       0.102000    1.616000    2.711000
H      -0.835000    1.551000    3.285000
H       0.495000    2.628000    2.855000
C       1.139000    0.628000    3.227000
H       2.122000    0.912000    2.840000
H       1.182000    0.639000    4.326000
C       2.045000   -1.605000    2.900000
H       2.331000   -1.664000    3.960000
H       1.821000   -2.600000    2.517000
C      -0.340000   -1.336000    3.346000
H      -1.050000   -0.532000    3.555000
H      -0.082000   -1.829000    4.293000
C      -0.999000   -2.292000    2.368000
H      -0.399000   -3.202000    2.230000
H      -1.976000   -2.594000    2.759000
C      -2.334000   -1.896000    0.363000
C      -2.323000   -2.576000   -0.858000
C      -3.491000   -2.770000   -1.587000
C      -4.705000   -2.312000   -1.082000
C      -4.747000   -1.656000    0.146000
C      -3.568000   -1.460000    0.852000
F      -1.175000   -3.044000   -1.349000
F      -3.460000   -3.415000   -2.752000
F      -5.829000   -2.507000   -1.770000
F      -5.909000   -1.214000    0.628000
F      -3.610000   -0.815000    2.026000
H       2.870000   -1.215000    2.304000
O       1.742000   -1.619000   -2.252000
O       1.657000   -1.737000    0.008000
C       1.990000   -2.188000   -1.207000
C       2.753000   -3.484000   -1.117000
H       2.999000   -3.848000   -2.114000
H       2.158000   -4.226000   -0.577000
H       3.673000   -3.309000   -0.551000
Si      3.221000    1.237000   -0.674000
H       2.159000    0.794000    0.325000
C       2.376000    1.648000   -2.285000
H       3.077000    2.050000   -3.023000
H       1.905000    0.745000   -2.683000
H       1.593000    2.394000   -2.113000
C       4.106000    2.702000    0.108000
H       4.985000    2.950000   -0.495000
H       3.461000    3.581000    0.162000
H       4.455000    2.468000    1.119000
C       4.442000   -0.183000   -0.794000
C       4.757000   -0.791000   -2.018000
C       5.098000   -0.644000    0.358000
C       5.700000   -1.816000   -2.090000
H       4.239000   -0.482000   -2.922000
C       6.032000   -1.676000    0.296000
H       4.884000   -0.186000    1.323000
C       6.338000   -2.260000   -0.933000
H       5.927000   -2.275000   -3.048000
H       6.526000   -2.020000    1.201000
H       7.068000   -3.063000   -0.988000

86
(24)
Re     -1.236000   -0.187000   -0.222000
C       0.029000   -0.605000    1.084000
O       0.837000   -0.932000    1.869000
N       0.030000    0.382000   -1.626000
N      -2.693000    0.166000   -1.939000
N      -1.685000   -2.012000   -0.662000
C       1.427000    0.483000   -1.542000
C       2.227000   -0.609000   -1.176000
C       3.607000   -0.507000   -1.042000
C       4.251000    0.688000   -1.344000
C       3.494000    1.785000   -1.734000
C       2.113000    1.674000   -1.823000
F       1.677000   -1.805000   -0.947000
F       4.324000   -1.563000   -0.653000
F       5.572000    0.791000   -1.216000
F       4.089000    2.957000   -1.971000
F       1.426000    2.773000   -2.170000
C      -0.519000    0.748000   -2.941000
H      -0.395000   -0.101000   -3.631000
H       0.011000    1.594000   -3.386000
C      -1.982000    1.132000   -2.802000
H      -2.058000    2.106000   -2.309000
H      -2.462000    1.207000   -3.790000
C      -4.018000    0.688000   -1.554000
H      -4.622000    0.893000   -2.449000
H      -4.521000   -0.041000   -0.920000
C      -2.836000   -1.157000   -2.600000
H      -1.970000   -1.323000   -3.244000
H      -3.742000   -1.179000   -3.221000
C      -2.837000   -2.241000   -1.542000
H      -3.760000   -2.216000   -0.945000
H      -2.776000   -3.224000   -2.021000
C      -1.022000   -3.163000   -0.211000
C      -1.058000   -3.571000    1.124000
C      -0.320000   -4.662000    1.570000
C       0.444000   -5.394000    0.665000
C       0.473000   -5.028000   -0.679000
C      -0.262000   -3.929000   -1.100000
F      -1.805000   -2.901000    2.004000
F      -0.361000   -5.029000    2.850000
F       1.145000   -6.448000    1.082000
F       1.209000   -5.728000   -1.545000
F      -0.216000   -3.569000   -2.390000
Si     -1.150000    3.088000    0.893000
H      -3.895000    1.597000   -0.970000
H      -0.930000    1.719000    0.242000
C      -0.672000    2.970000    2.686000
H      -1.012000    3.856000    3.232000
H      -1.106000    2.071000    3.131000
H       0.416000    2.898000    2.754000
C      -0.119000    4.298000   -0.094000
H      -0.297000    5.312000    0.281000
H       0.938000    4.053000    0.029000
H      -0.349000    4.279000   -1.162000
C      -2.978000    3.436000    0.643000
C      -3.930000    2.955000    1.556000
C      -3.441000    4.125000   -0.489000
C      -5.294000    3.126000    1.330000
H      -3.600000    2.436000    2.452000
C      -4.805000    4.303000   -0.720000
H      -2.730000    4.527000   -1.207000
C      -5.734000    3.793000    0.186000
H      -6.014000    2.742000    2.047000
H      -5.142000    4.838000   -1.604000
H      -6.798000    3.926000    0.008000
O      -2.143000    0.147000    3.109000
O      -2.843000    0.077000    0.959000
C      -2.985000   -0.100000    2.266000
C      -4.361000   -0.629000    2.603000
H      -4.506000   -0.660000    3.683000
H      -4.458000   -1.638000    2.190000
H      -5.121000   -0.001000    2.130000
O       2.133000    2.225000    1.117000
C       2.940000    1.453000    1.612000
H       2.596000    0.508000    2.070000
C       4.395000    1.685000    1.621000
C       4.925000    2.879000    1.116000
C       5.247000    0.680000    2.090000
C       6.300000    3.065000    1.086000
H       4.241000    3.632000    0.739000
C       6.626000    0.867000    2.055000
H       4.825000   -0.249000    2.466000
C       7.150000    2.059000    1.555000
H       6.717000    3.987000    0.691000
H       7.291000    0.086000    2.410000
H       8.226000    2.204000    1.525000

86
ts13
Re      0.071000   -0.523000   -0.127000
C       0.656000    0.867000    0.927000
O       1.041000    1.787000    1.567000
N      -0.581000    0.597000   -1.600000
N      -0.458000   -2.113000   -1.698000
N       1.867000   -1.105000   -0.718000
C      -0.577000    1.997000   -1.637000
C       0.618000    2.729000   -1.614000
C       0.641000    4.120000   -1.620000
C      -0.550000    4.830000   -1.708000
C      -1.754000    4.136000   -1.759000
C      -1.758000    2.749000   -1.705000
F       1.790000    2.094000   -1.585000
F       1.802000    4.774000   -1.574000
F      -0.548000    6.163000   -1.702000
F      -2.910000    4.813000   -1.776000
F      -2.946000    2.127000   -1.681000
C      -1.197000   -0.026000   -2.781000
H      -0.508000    0.064000   -3.634000
H      -2.124000    0.483000   -3.064000
C      -1.535000   -1.477000   -2.487000
H      -2.442000   -1.528000   -1.884000
H      -1.712000   -2.031000   -3.422000
C      -0.904000   -3.424000   -1.199000
H      -1.242000   -4.058000   -2.031000
H      -0.078000   -3.921000   -0.688000
C       0.779000   -2.282000   -2.504000
H       0.884000   -1.424000   -3.170000
H       0.713000   -3.194000   -3.113000
C       1.973000   -2.288000   -1.574000
H       1.996000   -3.198000   -0.956000
H       2.894000   -2.275000   -2.165000
C       3.078000   -0.480000   -0.403000
C       3.543000   -0.357000    0.912000
C       4.700000    0.354000    1.215000
C       5.452000    0.928000    0.195000
C       5.033000    0.796000   -1.126000
C       3.866000    0.099000   -1.406000
F       2.868000   -0.919000    1.917000
F       5.109000    0.463000    2.481000
F       6.569000    1.599000    0.480000
F       5.743000    1.354000   -2.110000
F       3.461000    0.015000   -2.683000
Si     -3.094000    0.157000    1.379000
H      -1.709000   -3.290000   -0.483000
H      -1.656000   -0.257000    0.494000
C      -2.418000   -0.599000    2.953000
H      -2.959000   -0.237000    3.833000
H      -2.494000   -1.689000    2.898000
H      -1.349000   -0.392000    3.054000
C      -4.600000    1.229000    1.873000
H      -5.415000    0.553000    2.157000
H      -4.387000    1.889000    2.721000
H      -4.966000    1.851000    1.049000
C      -3.956000   -0.956000    0.111000
C      -3.889000   -2.353000    0.224000
C      -4.686000   -0.411000   -0.957000
C      -4.529000   -3.175000   -0.706000
H      -3.304000   -2.806000    1.020000
C      -5.301000   -1.231000   -1.902000
H      -4.768000    0.666000   -1.067000
C      -5.225000   -2.618000   -1.777000
H      -4.468000   -4.255000   -0.597000
H      -5.847000   -0.787000   -2.730000
H      -5.711000   -3.260000   -2.508000
O      -2.224000    1.911000    1.178000
C      -1.518000    2.486000    2.029000
H      -1.102000    1.915000    2.865000
C      -1.267000    3.909000    1.964000
C      -2.095000    4.732000    1.185000
C      -0.194000    4.457000    2.683000
C      -1.839000    6.093000    1.110000
H      -2.931000    4.290000    0.654000
C       0.065000    5.818000    2.592000
H       0.452000    3.804000    3.261000
C      -0.754000    6.632000    1.806000
H      -2.467000    6.728000    0.495000
H       0.908000    6.247000    3.125000
H      -0.545000    7.696000    1.735000
O      -1.382000   -3.499000    1.923000
O       0.048000   -1.836000    1.417000
C      -0.251000   -3.025000    1.851000
C       0.970000   -3.791000    2.325000
H       1.463000   -3.234000    3.126000
H       1.692000   -3.867000    1.506000
H       0.689000   -4.785000    2.675000

86
(25)
Re      0.380000   -1.287000   -0.111000
C       0.328000    0.106000    1.056000
O       0.243000    1.063000    1.785000
N      -0.265000   -0.253000   -1.629000
N       0.353000   -2.915000   -1.725000
N       2.349000   -1.552000   -0.431000
C      -0.500000    1.131000   -1.664000
C       0.538000    2.051000   -1.465000
C       0.322000    3.425000   -1.497000
C      -0.947000    3.916000   -1.779000
C      -1.998000    3.028000   -1.981000
C      -1.769000    1.660000   -1.924000
F       1.780000    1.623000   -1.241000
F       1.331000    4.272000   -1.290000
F      -1.168000    5.231000   -1.811000
F      -3.237000    3.500000   -2.168000
F      -2.804000    0.833000   -2.107000
C      -0.445000   -0.914000   -2.929000
H       0.427000   -0.699000   -3.565000
H      -1.330000   -0.531000   -3.448000
C      -0.626000   -2.404000   -2.710000
H      -1.618000   -2.577000   -2.282000
H      -0.550000   -2.955000   -3.660000
C      -0.066000   -4.249000   -1.261000
H      -0.185000   -4.932000   -2.115000
H       0.689000   -4.648000   -0.583000
C       1.738000   -2.976000   -2.266000
H       1.880000   -2.149000   -2.966000
H       1.893000   -3.923000   -2.802000
C       2.719000   -2.782000   -1.120000
H       2.671000   -3.626000   -0.414000
H       3.739000   -2.737000   -1.515000
C       3.378000   -0.709000   -0.030000
C       3.584000   -0.322000    1.303000
C       4.552000    0.613000    1.654000
C       5.383000    1.163000    0.683000
C       5.224000    0.782000   -0.646000
C       4.236000   -0.134000   -0.981000
F       2.836000   -0.842000    2.279000
F       4.713000    0.961000    2.935000
F       6.325000    2.047000    1.022000
F       6.000000    1.319000   -1.593000
F       4.061000   -0.438000   -2.279000
H      -0.992000   -4.162000   -0.696000
H      -1.169000   -1.788000    0.313000
O      -1.095000   -4.096000    1.659000
O       0.727000   -2.786000    1.350000
C       0.058000   -3.736000    1.916000
C       0.846000   -4.416000    3.024000
H       0.902000   -3.738000    3.882000
H       1.872000   -4.608000    2.700000
H       0.359000   -5.343000    3.329000
Si     -3.331000   -0.697000    1.946000
C      -2.140000   -1.543000    3.091000
H      -2.277000   -1.196000    4.121000
H      -2.284000   -2.627000    3.057000
H      -1.110000   -1.367000    2.771000
C      -4.828000   -0.041000    2.870000
H      -5.411000   -0.878000    3.268000
H      -4.533000    0.594000    3.712000
H      -5.484000    0.539000    2.214000
C      -3.873000   -1.515000    0.371000
C      -3.493000   -2.828000    0.051000
C      -4.726000   -0.826000   -0.505000
C      -3.958000   -3.429000   -1.118000
H      -2.797000   -3.364000    0.692000
C      -5.171000   -1.419000   -1.684000
H      -5.029000    0.195000   -0.285000
C      -4.790000   -2.724000   -1.990000
H      -3.659000   -4.447000   -1.353000
H      -5.815000   -0.864000   -2.361000
H      -5.143000   -3.193000   -2.905000
O      -2.582000    0.835000    1.433000
C      -1.864000    1.584000    2.185000
H      -1.544000    1.209000    3.158000
C      -1.765000    2.996000    1.901000
C      -2.650000    3.594000    0.990000
C      -0.815000    3.778000    2.577000
C      -2.591000    4.963000    0.768000
H      -3.378000    2.979000    0.472000
C      -0.747000    5.142000    2.332000
H      -0.115000    3.299000    3.255000
C      -1.635000    5.734000    1.430000
H      -3.266000    5.421000    0.053000
H       0.001000    5.746000    2.835000
H      -1.578000    6.802000    1.238000

86
25'
Re      0.350000   -1.130000   -0.078000
C       0.764000    0.054000    1.270000
O       1.069000    0.799000    2.148000
N      -0.273000    0.154000   -1.427000
N      -0.001000   -2.549000   -1.835000
N       2.233000   -1.599000   -0.604000
C      -0.335000    1.548000   -1.336000
C       0.801000    2.324000   -1.053000
C       0.743000    3.711000   -0.961000
C      -0.450000    4.379000   -1.214000
C      -1.588000    3.647000   -1.523000
C      -1.523000    2.260000   -1.563000
F       1.986000    1.745000   -0.867000
F       1.834000    4.411000   -0.647000
F      -0.513000    5.708000   -1.107000
F      -2.754000    4.271000   -1.719000
F      -2.666000    1.594000   -1.796000
C      -0.667000   -0.361000   -2.750000
H       0.158000   -0.188000   -3.458000
H      -1.545000    0.160000   -3.144000
C      -1.009000   -1.833000   -2.642000
H      -1.961000   -1.938000   -2.117000
H      -1.109000   -2.285000   -3.641000
C      -0.507000   -3.884000   -1.474000
H      -0.782000   -4.447000   -2.378000
H       0.267000   -4.426000   -0.931000
C       1.304000   -2.676000   -2.534000
H       1.470000   -1.780000   -3.136000
H       1.295000   -3.551000   -3.199000
C       2.411000   -2.738000   -1.497000
H       2.363000   -3.675000   -0.920000
H       3.384000   -2.710000   -1.999000
C       3.396000   -0.968000   -0.166000
C       3.788000   -0.923000    1.178000
C       4.893000   -0.185000    1.593000
C       5.668000    0.497000    0.661000
C       5.323000    0.447000   -0.687000
C       4.207000   -0.277000   -1.079000
F       3.093000   -1.588000    2.101000
F       5.235000   -0.157000    2.884000
F       6.738000    1.194000    1.055000
F       6.054000    1.112000   -1.588000
F       3.865000   -0.278000   -2.379000
H      -1.360000   -3.775000   -0.808000
H      -1.264000   -1.368000    0.429000
O      -1.420000   -3.907000    1.489000
O       0.531000   -2.801000    1.192000
C      -0.218000   -3.721000    1.703000
C       0.544000   -4.613000    2.670000
H       0.801000   -4.033000    3.562000
H       1.486000   -4.939000    2.220000
H      -0.060000   -5.476000    2.957000
Si     -3.720000   -0.936000    1.758000
C      -2.507000   -1.593000    2.996000
H      -2.668000   -1.105000    3.963000
H      -2.643000   -2.673000    3.106000
H      -1.477000   -1.459000    2.660000
C      -5.400000   -0.647000    2.533000
H      -5.860000   -1.612000    2.771000
H      -5.327000   -0.067000    3.458000
H      -6.065000   -0.124000    1.839000
C      -3.949000   -1.651000    0.056000
C      -3.836000   -3.029000   -0.180000
C      -4.392000   -0.820000   -0.985000
C      -4.165000   -3.558000   -1.428000
H      -3.439000   -3.680000    0.591000
C      -4.704000   -1.349000   -2.236000
H      -4.476000    0.251000   -0.830000
C      -4.599000   -2.723000   -2.456000
H      -4.064000   -4.626000   -1.599000
H      -5.030000   -0.690000   -3.036000
H      -4.847000   -3.138000   -3.429000
O      -3.270000    0.774000    1.450000
C      -2.149000    1.321000    1.705000
H      -1.306000    0.696000    2.003000
C      -2.007000    2.741000    1.649000
C      -3.098000    3.567000    1.300000
C      -0.768000    3.310000    2.009000
C      -2.947000    4.940000    1.317000
H      -4.038000    3.109000    1.010000
C      -0.631000    4.693000    2.021000
H       0.064000    2.659000    2.259000
C      -1.714000    5.502000    1.679000
H      -3.774000    5.583000    1.037000
H       0.324000    5.138000    2.279000
H      -1.599000    6.582000    1.680000

86
ts14
Re     -2.628000   -1.584000   -0.016000
C      -1.899000   -0.797000    1.489000
O      -1.416000   -0.326000    2.463000
N      -2.401000   -0.083000   -1.246000
N      -3.348000   -2.559000   -1.970000
N      -1.090000   -2.784000   -0.490000
C      -1.913000    1.202000   -0.980000
C      -0.624000    1.422000   -0.472000
C      -0.133000    2.704000   -0.243000
C      -0.905000    3.813000   -0.569000
C      -2.176000    3.630000   -1.103000
C      -2.672000    2.346000   -1.268000
F       0.183000    0.394000   -0.211000
F       1.087000    2.875000    0.270000
F      -0.454000    5.046000   -0.329000
F      -2.934000    4.693000   -1.388000
F      -3.930000    2.207000   -1.718000
C      -2.712000   -0.293000   -2.670000
H      -1.779000   -0.536000   -3.200000
H      -3.119000    0.609000   -3.136000
C      -3.734000   -1.401000   -2.802000
H      -4.697000   -1.050000   -2.423000
H      -3.860000   -1.701000   -3.854000
C      -4.500000   -3.468000   -1.826000
H      -4.927000   -3.705000   -2.810000
H      -4.179000   -4.391000   -1.346000
C      -2.191000   -3.287000   -2.558000
H      -1.568000   -2.576000   -3.104000
H      -2.547000   -4.053000   -3.260000
C      -1.350000   -3.861000   -1.435000
H      -1.883000   -4.681000   -0.926000
H      -0.422000   -4.277000   -1.842000
C       0.192000   -2.724000    0.053000
C       0.464000   -2.961000    1.407000
C       1.738000   -2.784000    1.938000
C       2.790000   -2.404000    1.111000
C       2.559000   -2.190000   -0.246000
C       1.278000   -2.356000   -0.752000
F      -0.514000   -3.355000    2.227000
F       1.964000   -3.011000    3.234000
F       4.017000   -2.247000    1.614000
F       3.563000   -1.811000   -1.042000
F       1.062000   -2.108000   -2.055000
H      -5.250000   -3.011000   -1.186000
H      -4.252000   -1.058000    0.271000
O      -5.308000   -4.256000    1.050000
O      -3.319000   -3.203000    1.086000
C      -4.086000   -4.239000    1.198000
C      -3.332000   -5.511000    1.561000
H      -2.337000   -5.284000    1.947000
H      -3.228000   -6.123000    0.658000
H      -3.908000   -6.094000    2.284000
Si     -6.706000   -1.086000    1.939000
C      -5.636000   -2.096000    3.065000
H      -5.620000   -1.644000    4.063000
H      -6.031000   -3.112000    3.135000
H      -4.621000   -2.188000    2.669000
C      -8.289000   -0.552000    2.781000
H      -8.948000   -1.418000    2.906000
H      -8.097000   -0.127000    3.771000
H      -8.823000    0.186000    2.176000
C      -7.085000   -1.586000    0.183000
C      -7.656000   -2.837000   -0.092000
C      -6.934000   -0.672000   -0.871000
C      -8.070000   -3.162000   -1.382000
H      -7.736000   -3.583000    0.691000
C      -7.348000   -0.996000   -2.162000
H      -6.472000    0.294000   -0.688000
C      -7.919000   -2.242000   -2.419000
H      -8.500000   -4.140000   -1.580000
H      -7.221000   -0.277000   -2.967000
H      -8.241000   -2.496000   -3.425000
O      -5.887000    0.465000    1.722000
C      -4.644000    0.705000    1.939000
H      -4.027000   -0.034000    2.443000
C      -4.155000    2.038000    1.737000
C      -4.978000    3.018000    1.143000
C      -2.900000    2.399000    2.267000
C      -4.558000    4.336000    1.101000
H      -5.937000    2.724000    0.732000
C      -2.491000    3.725000    2.216000
H      -2.265000    1.640000    2.708000
C      -3.318000    4.691000    1.644000
H      -5.183000    5.091000    0.637000
H      -1.522000    4.006000    2.617000
H      -2.987000    5.724000    1.595000

86
(26)
Re     -0.687000   -1.008000    0.033000
C      -1.426000    0.320000   -1.041000
O      -1.991000    1.125000   -1.686000
N       0.165000    0.135000    1.334000
N      -0.051000   -2.590000    1.513000
N      -2.411000   -1.709000    0.541000
C       0.166000    1.546000    1.384000
C      -1.020000    2.288000    1.390000
C      -1.014000    3.678000    1.371000
C       0.194000    4.365000    1.421000
C       1.388000    3.656000    1.484000
C       1.364000    2.269000    1.440000
F      -2.204000    1.665000    1.411000
F      -2.163000    4.353000    1.337000
F       0.207000    5.696000    1.410000
F       2.547000    4.307000    1.562000
F       2.533000    1.616000    1.441000
C       0.799000   -0.504000    2.509000
H       0.138000   -0.389000    3.379000
H       1.744000   -0.013000    2.750000
C       1.097000   -1.959000    2.200000
H       1.942000   -2.012000    1.509000
H       1.369000   -2.509000    3.111000
C       0.339000   -3.887000    0.930000
H       0.693000   -4.570000    1.713000
H      -0.520000   -4.327000    0.419000
C      -1.237000   -2.745000    2.389000
H      -1.305000   -1.865000    3.033000
H      -1.138000   -3.635000    3.025000
C      -2.489000   -2.797000    1.533000
H      -2.596000   -3.763000    1.020000
H      -3.367000   -2.666000    2.172000
C      -3.652000   -1.218000    0.089000
C      -4.055000   -1.383000   -1.237000
C      -5.229000   -0.816000   -1.718000
C      -6.045000   -0.091000   -0.853000
C      -5.678000    0.070000    0.481000
C      -4.494000   -0.495000    0.937000
F      -3.280000   -2.075000   -2.082000
F      -5.582000   -0.971000   -2.993000
F      -7.176000    0.448000   -1.301000
F      -6.459000    0.765000    1.307000
F      -4.141000   -0.326000    2.217000
H       1.123000   -3.719000    0.196000
O       1.922000   -2.300000   -2.855000
O       0.492000   -1.957000   -1.206000
C       0.855000   -1.845000   -2.497000
C      -0.111000   -1.175000   -3.440000
H      -1.144000   -1.450000   -3.220000
H       0.152000   -1.443000   -4.463000
H      -0.031000   -0.090000   -3.334000
Si      5.075000   -0.521000   -1.021000
H       2.106000    0.326000   -0.813000
C       5.147000   -1.283000   -2.729000
H       5.508000   -0.541000   -3.449000
H       5.838000   -2.132000   -2.744000
H       4.168000   -1.638000   -3.062000
C       6.743000    0.136000   -0.481000
H       7.469000   -0.676000   -0.368000
H       7.129000    0.843000   -1.222000
H       6.671000    0.663000    0.476000
C       4.508000   -1.812000    0.236000
C       3.967000   -3.045000   -0.165000
C       4.758000   -1.622000    1.607000
C       3.735000   -4.063000    0.761000
H       3.714000   -3.208000   -1.209000
C       4.509000   -2.629000    2.539000
H       5.171000   -0.677000    1.953000
C       4.011000   -3.861000    2.112000
H       3.339000   -5.018000    0.425000
H       4.720000   -2.461000    3.592000
H       3.839000   -4.658000    2.831000
O       4.099000    0.834000   -1.018000
C       2.774000    0.877000   -1.493000
H       2.694000    0.390000   -2.478000
C       2.296000    2.304000   -1.600000
C       3.144000    3.387000   -1.372000
C       0.956000    2.546000   -1.910000
C       2.651000    4.691000   -1.448000
H       4.180000    3.197000   -1.115000
C       0.459000    3.843000   -1.977000
H       0.289000    1.712000   -2.080000
C       1.310000    4.925000   -1.743000
H       3.318000    5.527000   -1.254000
H      -0.592000    4.002000   -2.199000
H       0.927000    5.941000   -1.781000

68
(27)
Re      0.518000   -1.013000   -0.102000
O       0.026000   -2.593000    0.964000
O      -0.690000   -1.781000    2.944000
N      -0.630000    0.247000   -1.016000
N       0.056000   -2.228000   -1.955000
N       2.286000   -1.128000   -0.851000
C      -0.902000    1.571000   -0.620000
C      -2.194000    1.992000   -0.297000
C      -2.467000    3.282000    0.144000
C      -1.427000    4.200000    0.262000
C      -0.130000    3.817000   -0.068000
C       0.116000    2.527000   -0.523000
C      -1.304000   -0.204000   -2.254000
H      -1.468000    0.650000   -2.921000
H      -2.281000   -0.642000   -2.024000
C      -0.391000   -1.207000   -2.940000
H      -0.888000   -1.688000   -3.793000
H       0.493000   -0.678000   -3.305000
C      -0.966000   -3.283000   -1.799000
H      -0.695000   -3.908000   -0.947000
H      -1.028000   -3.894000   -2.710000
H      -1.942000   -2.834000   -1.604000
C       1.359000   -2.831000   -2.321000
H       1.506000   -3.675000   -1.640000
H       1.340000   -3.215000   -3.351000
C       2.489000   -1.834000   -2.128000
H       2.543000   -1.113000   -2.953000
H       3.443000   -2.374000   -2.108000
C       3.406000   -0.421000   -0.373000
C       3.965000    0.645000   -1.082000
C       5.031000    1.380000   -0.577000
C       5.566000    1.050000    0.665000
C       5.034000   -0.013000    1.390000
C       3.978000   -0.746000    0.861000
F      -3.212000    1.127000   -0.401000
F      -3.713000    3.638000    0.455000
F      -1.673000    5.437000    0.688000
F       0.866000    4.697000    0.028000
F       1.368000    2.206000   -0.858000
F       3.449000    0.990000   -2.268000
F       5.536000    2.400000   -1.271000
F       6.586000    1.749000    1.158000
F       5.554000   -0.335000    2.574000
F       3.488000   -1.767000    1.571000
C      -0.140000   -2.648000    2.302000
C       0.415000   -3.922000    2.882000
H       0.027000   -4.786000    2.335000
H       0.164000   -3.997000    3.940000
H       1.502000   -3.916000    2.757000
C       0.962000    0.131000    1.311000
O       1.272000    0.894000    2.145000
C      -7.611000   -0.010000   -0.470000
C      -6.454000   -0.741000   -0.706000
C      -5.426000   -0.767000    0.246000
C      -5.571000   -0.040000    1.434000
C      -6.727000    0.700000    1.665000
C      -7.749000    0.713000    0.717000
H      -8.407000    0.001000   -1.209000
H      -6.318000   -1.303000   -1.624000
H      -4.778000   -0.035000    2.175000
H      -6.830000    1.270000    2.584000
H      -8.652000    1.289000    0.900000
C      -4.191000   -1.544000   -0.060000
O      -4.027000   -2.026000   -1.178000
C      -3.145000   -1.708000    1.008000
H      -2.631000   -0.760000    1.190000
H      -3.569000   -2.029000    1.963000
H      -2.402000   -2.433000    0.681000

68
ts15
Re     -0.016000   -1.698000   -0.023000
O      -0.295000   -3.370000    0.979000
O      -0.674000   -2.797000    3.134000
N      -1.232000   -0.479000   -0.933000
N      -0.389000   -2.909000   -1.894000
N       1.750000   -1.667000   -0.775000
C      -1.588000    0.825000   -0.547000
C      -2.921000    1.223000   -0.393000
C      -3.280000    2.491000    0.048000
C      -2.290000    3.427000    0.328000
C      -0.954000    3.081000    0.149000
C      -0.619000    1.811000   -0.306000
C      -1.893000   -0.988000   -2.158000
H      -2.145000   -0.156000   -2.823000
H      -2.822000   -1.507000   -1.901000
C      -0.917000   -1.913000   -2.862000
H      -1.385000   -2.420000   -3.716000
H      -0.077000   -1.317000   -3.229000
C      -1.333000   -4.033000   -1.727000
H      -0.958000   -4.686000   -0.939000
H      -1.437000   -4.592000   -2.667000
H      -2.302000   -3.652000   -1.404000
C       0.952000   -3.408000   -2.276000
H       1.168000   -4.249000   -1.610000
H       0.958000   -3.774000   -3.313000
C       2.001000   -2.328000   -2.067000
H       1.996000   -1.588000   -2.877000
H       2.995000   -2.792000   -2.060000
C       2.819000   -0.900000   -0.275000
C       3.300000    0.223000   -0.952000
C       4.313000    1.015000   -0.425000
C       4.874000    0.684000    0.805000
C       4.420000   -0.435000    1.498000
C       3.416000   -1.223000    0.947000
F      -3.905000    0.356000   -0.671000
F      -4.567000    2.807000    0.205000
F      -2.618000    4.645000    0.756000
F       0.001000    3.980000    0.383000
F       0.674000    1.550000   -0.514000
F       2.755000    0.568000   -2.125000
F       4.743000    2.090000   -1.086000
F       5.844000    1.438000    1.319000
F       4.965000   -0.757000    2.669000
F       3.001000   -2.299000    1.624000
C      -0.219000   -3.561000    2.314000
C       0.487000   -4.851000    2.646000
H       0.040000   -5.679000    2.089000
H       0.438000   -5.042000    3.718000
H       1.531000   -4.765000    2.332000
C       0.341000   -0.573000    1.431000
O       0.584000    0.180000    2.294000
C      -7.994000   -1.371000   -0.210000
C      -6.719000   -1.924000   -0.210000
C      -5.744000   -1.457000    0.681000
C      -6.063000   -0.417000    1.563000
C      -7.336000    0.145000    1.554000
C      -8.304000   -0.334000    0.672000
H      -8.748000   -1.744000   -0.898000
H      -6.450000   -2.722000   -0.894000
H      -5.315000   -0.030000    2.247000
H      -7.573000    0.958000    2.233000
H      -9.299000    0.102000    0.669000
C      -4.379000   -2.057000    0.624000
O      -4.077000   -2.808000   -0.297000
C      -3.387000   -1.721000    1.704000
H      -3.020000   -0.698000    1.577000
H      -3.823000   -1.791000    2.705000
H      -2.537000   -2.396000    1.645000

68
(28)
Re     -0.053000   -0.861000    0.296000
O       0.314000   -2.677000   -0.525000
O       0.977000   -2.201000   -2.630000
N       0.475000    0.723000    1.354000
N       0.420000   -1.866000    2.265000
N      -1.841000   -1.276000    0.895000
C       0.656000    2.007000    0.832000
C       1.914000    2.602000    0.669000
C       2.079000    3.846000    0.071000
C       0.966000    4.549000   -0.378000
C      -0.301000    3.993000   -0.224000
C      -0.447000    2.756000    0.391000
C       1.140000    0.448000    2.634000
H       1.045000    1.308000    3.308000
H       2.213000    0.261000    2.493000
C       0.459000   -0.758000    3.255000
H       0.963000   -1.082000    4.176000
H      -0.569000   -0.483000    3.499000
C       1.676000   -2.633000    2.273000
H       1.661000   -3.325000    1.429000
H       1.795000   -3.182000    3.217000
H       2.514000   -1.950000    2.134000
C      -0.738000   -2.766000    2.468000
H      -0.600000   -3.600000    1.775000
H      -0.760000   -3.156000    3.497000
C      -2.035000   -2.047000    2.128000
H      -2.364000   -1.388000    2.943000
H      -2.826000   -2.795000    1.986000
C      -3.027000   -0.794000    0.314000
C      -3.801000    0.181000    0.948000
C      -4.934000    0.719000    0.352000
C      -5.324000    0.273000   -0.908000
C      -4.578000   -0.706000   -1.559000
C      -3.455000   -1.242000   -0.939000
F       3.024000    1.930000    1.027000
F       3.304000    4.353000   -0.096000
F       1.113000    5.739000   -0.959000
F      -1.373000    4.667000   -0.640000
F      -1.679000    2.268000    0.539000
F      -3.424000    0.639000    2.150000
F      -5.644000    1.662000    0.974000
F      -6.409000    0.782000   -1.490000
F      -4.959000   -1.141000   -2.760000
F      -2.761000   -2.188000   -1.578000
C       0.545000   -2.975000   -1.791000
C       0.214000   -4.417000   -2.108000
H       0.657000   -5.083000   -1.363000
H       0.563000   -4.677000   -3.107000
H      -0.872000   -4.541000   -2.055000
C      -0.599000    0.057000   -1.228000
O      -0.988000    0.680000   -2.145000
C       6.099000   -2.051000   -0.075000
C       4.749000   -1.762000   -0.219000
C       4.345000   -0.565000   -0.830000
C       5.312000    0.343000   -1.278000
C       6.664000    0.061000   -1.109000
C       7.058000   -1.138000   -0.516000
H       6.408000   -2.988000    0.379000
H       3.986000   -2.457000    0.115000
H       5.012000    1.284000   -1.726000
H       7.410000    0.776000   -1.442000
H       8.115000   -1.361000   -0.398000
C       2.897000   -0.284000   -0.944000
O       2.155000   -0.824000   -0.109000
C       2.351000    0.553000   -2.046000
H       1.668000    1.309000   -1.656000
H       3.117000    1.013000   -2.668000
H       1.748000   -0.140000   -2.647000

89
(29)
Re     -0.624000   -1.319000   -0.059000
C       0.664000   -0.350000    0.861000
O       1.529000    0.232000    1.408000
N      -0.891000   -0.014000   -1.460000
N      -2.012000   -2.503000   -1.408000
N       0.559000   -2.750000   -0.559000
C      -0.185000    1.193000   -1.642000
C       1.201000    1.221000   -1.839000
C       1.893000    2.412000   -2.028000
C       1.196000    3.614000   -2.070000
C      -0.179000    3.624000   -1.865000
C      -0.847000    2.423000   -1.680000
F       1.898000    0.080000   -1.856000
F       3.213000    2.403000   -2.206000
F       1.845000    4.762000   -2.277000
F      -0.848000    4.775000   -1.866000
F      -2.179000    2.454000   -1.537000
C      -1.818000   -0.329000   -2.565000
H      -1.235000   -0.583000   -3.462000
H      -2.435000    0.541000   -2.809000
C      -2.749000   -1.454000   -2.149000
H      -3.501000   -1.058000   -1.464000
H      -3.266000   -1.877000   -3.022000
C      -2.959000   -3.411000   -0.735000
H      -3.606000   -3.903000   -1.474000
H      -2.406000   -4.164000   -0.171000
C      -1.076000   -3.263000   -2.271000
H      -0.632000   -2.569000   -2.990000
H      -1.608000   -4.047000   -2.826000
C       0.044000   -3.832000   -1.420000
H      -0.301000   -4.666000   -0.796000
H       0.834000   -4.212000   -2.073000
C       1.930000   -2.813000   -0.247000
C       2.370000   -2.954000    1.071000
C       3.719000   -2.897000    1.400000
C       4.667000   -2.739000    0.393000
C       4.259000   -2.630000   -0.934000
C       2.905000   -2.671000   -1.239000
F       1.479000   -3.118000    2.055000
F       4.109000   -3.009000    2.669000
F       5.962000   -2.693000    0.698000
F       5.166000   -2.477000   -1.899000
F       2.525000   -2.549000   -2.517000
H      -3.556000   -2.840000   -0.027000
O      -2.987000   -2.078000    3.249000
O      -1.900000   -1.770000    1.357000
C      -1.992000   -1.659000    2.694000
C      -0.859000   -0.995000    3.428000
H       0.088000   -1.496000    3.221000
H      -1.074000   -1.011000    4.496000
H      -0.771000    0.038000    3.085000
Si     -3.159000    1.753000    1.497000
H      -1.776000    1.282000    1.180000
C      -3.519000    1.421000    3.318000
H      -2.782000    1.922000    3.955000
H      -4.505000    1.824000    3.573000
H      -3.518000    0.358000    3.572000
C      -3.299000    3.598000    1.173000
H      -4.301000    3.961000    1.427000
H      -2.560000    4.121000    1.786000
H      -3.082000    3.855000    0.135000
C      -4.380000    0.775000    0.434000
C      -4.846000   -0.488000    0.841000
C      -4.873000    1.290000   -0.777000
C      -5.763000   -1.203000    0.068000
H      -4.488000   -0.936000    1.763000
C      -5.780000    0.574000   -1.559000
H      -4.548000    2.269000   -1.117000
C      -6.229000   -0.677000   -1.136000
H      -6.112000   -2.174000    0.411000
H      -6.145000    0.998000   -2.491000
H      -6.943000   -1.234000   -1.737000
O      -0.042000    3.818000    1.291000
C       0.848000    3.367000    1.999000
C       2.277000    3.499000    1.590000
C       2.594000    4.438000    0.601000
C       3.294000    2.701000    2.128000
C       3.898000    4.566000    0.140000
H       1.796000    5.053000    0.200000
C       4.601000    2.827000    1.664000
H       3.064000    1.955000    2.880000
C       4.904000    3.757000    0.669000
H       4.127000    5.286000   -0.639000
H       5.382000    2.192000    2.072000
H       5.923000    3.848000    0.305000
C       0.533000    2.686000    3.308000
H      -0.539000    2.746000    3.493000
H       0.836000    1.637000    3.262000
H       1.082000    3.155000    4.132000

89
ts16
Re     -3.165000   -1.036000   -0.011000
C      -2.423000    0.279000    1.036000
O      -1.909000    1.166000    1.631000
N      -3.688000    0.188000   -1.449000
N      -3.824000   -2.519000   -1.656000
N      -1.428000   -1.778000   -0.595000
C      -3.523000    1.583000   -1.462000
C      -2.256000    2.180000   -1.414000
C      -2.084000    3.560000   -1.415000
C      -3.187000    4.396000   -1.538000
C      -4.457000    3.838000   -1.615000
C      -4.611000    2.461000   -1.555000
F      -1.160000    1.422000   -1.367000
F      -0.859000    4.083000   -1.342000
F      -3.035000    5.721000   -1.551000
F      -5.532000    4.632000   -1.688000
F      -5.860000    1.973000   -1.563000
C      -4.313000   -0.328000   -2.677000
H      -3.581000   -0.273000   -3.497000
H      -5.175000    0.278000   -2.973000
C      -4.800000   -1.747000   -2.456000
H      -5.730000   -1.728000   -1.888000
H      -4.994000   -2.245000   -3.418000
C      -4.425000   -3.796000   -1.234000
H      -4.771000   -4.364000   -2.109000
H      -3.686000   -4.387000   -0.693000
C      -2.586000   -2.795000   -2.430000
H      -2.364000   -1.932000   -3.062000
H      -2.728000   -3.675000   -3.072000
C      -1.435000   -2.957000   -1.462000
H      -1.546000   -3.867000   -0.853000
H      -0.497000   -3.052000   -2.018000
C      -0.163000   -1.270000   -0.280000
C       0.312000   -1.184000    1.035000
C       1.532000   -0.585000    1.334000
C       2.334000   -0.090000    0.311000
C       1.905000   -0.188000   -1.009000
C       0.677000   -0.773000   -1.285000
F      -0.412000   -1.672000    2.043000
F       1.949000   -0.508000    2.599000
F       3.510000    0.474000    0.593000
F       2.662000    0.297000   -1.996000
F       0.262000   -0.819000   -2.561000
Si     -6.308000   -0.053000    1.425000
H      -5.250000   -3.603000   -0.557000
H      -4.861000   -0.685000    0.656000
C      -6.054000   -1.091000    2.971000
H      -6.375000   -0.542000    3.862000
H      -6.661000   -1.996000    2.886000
H      -5.022000   -1.420000    3.082000
C      -7.640000    1.236000    1.907000
H      -8.573000    0.700000    2.112000
H      -7.370000    1.807000    2.804000
H      -7.846000    1.954000    1.106000
C      -7.236000   -0.914000    0.015000
C      -7.336000   -2.315000    0.017000
C      -7.876000   -0.209000   -1.015000
C      -8.044000   -2.985000   -0.980000
H      -6.822000   -2.887000    0.785000
C      -8.557000   -0.879000   -2.032000
H      -7.841000    0.875000   -1.037000
C      -8.644000   -2.271000   -2.016000
H      -8.111000   -4.070000   -0.954000
H      -9.029000   -0.312000   -2.830000
H      -9.182000   -2.793000   -2.803000
O      -5.144000    1.507000    1.382000
C      -4.435000    2.090000    2.233000
C      -4.088000    3.492000    1.973000
C      -5.030000    4.298000    1.318000
C      -2.863000    4.040000    2.383000
C      -4.764000    5.645000    1.104000
H      -5.965000    3.857000    0.988000
C      -2.586000    5.377000    2.126000
H      -2.113000    3.403000    2.837000
C      -3.539000    6.182000    1.499000
H      -5.495000    6.264000    0.596000
H      -1.624000    5.791000    2.408000
H      -3.320000    7.227000    1.305000
O      -5.051000   -3.751000    1.734000
O      -3.260000   -2.391000    1.530000
C      -3.870000   -3.473000    1.920000
C      -2.951000   -4.394000    2.702000
H      -2.111000   -4.694000    2.067000
H      -3.493000   -5.276000    3.046000
H      -2.526000   -3.856000    3.554000
C      -4.079000    1.438000    3.526000
H      -3.821000    0.392000    3.366000
H      -3.264000    1.952000    4.032000
H      -4.968000    1.482000    4.167000

89
(30)
Re      0.534000   -1.290000   -0.218000
C       0.380000    0.052000    0.995000
O       0.273000    0.998000    1.737000
N      -0.188000   -0.249000   -1.695000
N       0.707000   -2.829000   -1.924000
N       2.527000   -1.351000   -0.502000
C      -0.579000    1.099000   -1.682000
C       0.335000    2.127000   -1.421000
C      -0.038000    3.467000   -1.452000
C      -1.337000    3.813000   -1.802000
C      -2.275000    2.815000   -2.045000
C      -1.892000    1.482000   -1.985000
F       1.609000    1.841000   -1.147000
F       0.854000    4.423000   -1.187000
F      -1.698000    5.096000   -1.866000
F      -3.545000    3.147000   -2.302000
F      -2.812000    0.542000   -2.226000
C      -0.262000   -0.853000   -3.034000
H       0.602000   -0.515000   -3.626000
H      -1.164000   -0.532000   -3.564000
C      -0.297000   -2.362000   -2.903000
H      -1.276000   -2.654000   -2.510000
H      -0.148000   -2.847000   -3.880000
C       0.418000   -4.227000   -1.560000
H       0.394000   -4.859000   -2.460000
H       1.191000   -4.591000   -0.885000
C       2.101000   -2.716000   -2.430000
H       2.173000   -1.837000   -3.075000
H       2.363000   -3.607000   -3.018000
C       3.034000   -2.494000   -1.249000
H       3.058000   -3.380000   -0.595000
H       4.052000   -2.323000   -1.613000
C       3.452000   -0.424000   -0.037000
C       3.598000   -0.096000    1.320000
C       4.444000    0.924000    1.740000
C       5.215000    1.623000    0.816000
C       5.117000    1.304000   -0.535000
C       4.247000    0.300000   -0.939000
F       2.905000   -0.756000    2.251000
F       4.548000    1.215000    3.041000
F       6.042000    2.591000    1.222000
F       5.835000    1.982000   -1.435000
F       4.124000    0.053000   -2.255000
H      -0.527000   -4.273000   -1.021000
H      -0.966000   -1.941000    0.172000
O      -0.695000   -4.348000    1.265000
O       0.990000   -2.835000    1.171000
C       0.404000   -3.900000    1.611000
C       1.209000   -4.600000    2.694000
H       2.269000   -4.624000    2.429000
H       0.830000   -5.609000    2.864000
H       1.121000   -4.024000    3.621000
Si     -3.142000   -1.092000    2.037000
C      -1.917000   -2.108000    2.992000
H      -2.032000   -1.952000    4.069000
H      -2.052000   -3.170000    2.770000
H      -0.898000   -1.864000    2.681000
C      -4.621000   -0.600000    3.084000
H      -5.201000   -1.497000    3.329000
H      -4.323000   -0.130000    4.026000
H      -5.285000    0.087000    2.550000
C      -3.720000   -1.742000    0.396000
C      -3.247000   -2.959000   -0.123000
C      -4.678000   -1.026000   -0.337000
C      -3.723000   -3.435000   -1.343000
H      -2.477000   -3.517000    0.406000
C      -5.143000   -1.495000   -1.563000
H      -5.059000   -0.078000    0.039000
C      -4.665000   -2.703000   -2.067000
H      -3.352000   -4.381000   -1.730000
H      -5.873000   -0.919000   -2.125000
H      -5.029000   -3.075000   -3.021000
O      -2.461000    0.493000    1.642000
C      -1.815000    1.379000    2.309000
C      -1.898000    2.751000    1.793000
C      -3.035000    3.122000    1.059000
C      -0.923000    3.712000    2.097000
C      -3.220000    4.447000    0.685000
H      -3.771000    2.368000    0.803000
C      -1.097000    5.028000    1.687000
H      -0.013000    3.411000    2.602000
C      -2.254000    5.401000    1.001000
H      -4.100000    4.728000    0.116000
H      -0.327000    5.763000    1.897000
H      -2.388000    6.431000    0.686000
C      -1.431000    1.147000    3.734000
H      -1.033000    0.146000    3.881000
H      -0.693000    1.876000    4.063000
H      -2.334000    1.276000    4.344000

89
30'
Re      0.168000   -0.792000   -0.265000
C       0.917000    0.242000    1.074000
O       1.486000    0.912000    1.868000
N      -0.208000    0.688000   -1.476000
N      -0.518000   -1.933000   -2.101000
N       1.874000   -1.631000   -0.865000
C       0.045000    2.043000   -1.212000
C       1.348000    2.513000   -0.992000
C       1.609000    3.832000   -0.635000
C       0.564000    4.745000   -0.551000
C      -0.732000    4.326000   -0.823000
C      -0.978000    2.995000   -1.131000
F       2.385000    1.684000   -1.108000
F       2.859000    4.230000   -0.399000
F       0.796000    6.012000   -0.198000
F      -1.745000    5.198000   -0.733000
F      -2.256000    2.622000   -1.317000
C      -0.786000    0.420000   -2.800000
H      -0.002000    0.538000   -3.564000
H      -1.580000    1.136000   -3.041000
C      -1.385000   -0.976000   -2.818000
H      -2.335000   -0.961000   -2.287000
H      -1.570000   -1.310000   -3.850000
C      -1.265000   -3.168000   -1.802000
H      -1.618000   -3.641000   -2.730000
H      -0.619000   -3.850000   -1.247000
C       0.712000   -2.236000   -2.880000
H       1.015000   -1.323000   -3.399000
H       0.502000   -3.011000   -3.630000
C       1.828000   -2.635000   -1.937000
H       1.653000   -3.619000   -1.493000
H       2.770000   -2.662000   -2.492000
C       3.145000   -1.319000   -0.380000
C       3.524000   -1.486000    0.958000
C       4.762000   -1.067000    1.433000
C       5.688000   -0.499000    0.565000
C       5.355000   -0.338000   -0.777000
C       4.105000   -0.742000   -1.226000
F       2.680000   -2.035000    1.838000
F       5.076000   -1.235000    2.721000
F       6.884000   -0.110000    1.014000
F       6.227000    0.225000   -1.618000
F       3.793000   -0.524000   -2.514000
H      -2.122000   -2.908000   -1.181000
H      -1.473000   -0.733000    0.267000
O      -0.127000   -2.431000    1.114000
O       0.837000   -4.333000    0.368000
C       0.373000   -3.628000    1.259000
C       0.312000   -4.117000    2.696000
H       0.630000   -5.158000    2.759000
H      -0.703000   -4.013000    3.091000
H       0.971000   -3.494000    3.306000
Si     -4.153000   -1.515000    1.310000
C      -3.215000   -3.098000    1.546000
H      -3.224000   -3.427000    2.589000
H      -3.682000   -3.885000    0.942000
H      -2.178000   -2.976000    1.217000
C      -5.782000   -1.493000    2.227000
H      -6.277000   -0.524000    2.121000
H      -6.449000   -2.259000    1.818000
H      -5.643000   -1.699000    3.293000
C      -4.395000   -1.059000   -0.484000
C      -4.904000   -2.012000   -1.381000
C      -4.154000    0.237000   -0.961000
C      -5.176000   -1.677000   -2.707000
H      -5.087000   -3.033000   -1.052000
C      -4.439000    0.581000   -2.281000
H      -3.698000    0.974000   -0.313000
C      -4.954000   -0.375000   -3.155000
H      -5.562000   -2.430000   -3.388000
H      -4.234000    1.590000   -2.626000
H      -5.170000   -0.111000   -4.187000
O      -3.350000   -0.133000    1.980000
C      -2.202000    0.178000    2.496000
C      -1.882000    1.591000    2.482000
C      -2.767000    2.497000    1.854000
C      -0.727000    2.096000    3.109000
C      -2.483000    3.848000    1.821000
H      -3.675000    2.121000    1.400000
C      -0.434000    3.453000    3.047000
H      -0.034000    1.435000    3.609000
C      -1.301000    4.327000    2.397000
H      -3.156000    4.530000    1.315000
H       0.481000    3.821000    3.497000
H      -1.058000    5.384000    2.328000
C      -1.439000   -0.850000    3.230000
H      -2.129000   -1.430000    3.850000
H      -0.956000   -1.542000    2.508000
H      -0.652000   -0.428000    3.851000

89
ts17
Re     -1.011000   -0.916000   -0.035000
C      -0.240000    0.103000    1.302000
O       0.334000    0.749000    2.111000
N      -1.448000    0.565000   -1.230000
N      -1.706000   -2.068000   -1.871000
N       0.689000   -1.704000   -0.688000
C      -1.278000    1.930000   -0.957000
C      -0.012000    2.477000   -0.704000
C       0.162000    3.815000   -0.366000
C      -0.934000    4.670000   -0.337000
C      -2.195000    4.174000   -0.640000
C      -2.356000    2.824000   -0.921000
F       1.075000    1.710000   -0.782000
F       1.380000    4.289000   -0.102000
F      -0.783000    5.955000   -0.004000
F      -3.256000    4.988000   -0.604000
F      -3.605000    2.376000   -1.138000
C      -2.024000    0.280000   -2.553000
H      -1.240000    0.406000   -3.315000
H      -2.829000    0.980000   -2.802000
C      -2.602000   -1.123000   -2.566000
H      -3.541000   -1.125000   -2.017000
H      -2.803000   -1.455000   -3.596000
C      -2.419000   -3.321000   -1.572000
H      -2.785000   -3.789000   -2.498000
H      -1.746000   -3.997000   -1.042000
C      -0.487000   -2.340000   -2.679000
H      -0.222000   -1.421000   -3.209000
H      -0.695000   -3.123000   -3.422000
C       0.660000   -2.704000   -1.763000
H       0.531000   -3.695000   -1.319000
H       1.594000   -2.691000   -2.335000
C       1.960000   -1.336000   -0.239000
C       2.395000   -1.532000    1.077000
C       3.627000   -1.062000    1.521000
C       4.484000   -0.412000    0.640000
C       4.092000   -0.220000   -0.682000
C       2.852000   -0.679000   -1.100000
F       1.613000   -2.156000    1.962000
F       4.001000   -1.255000    2.788000
F       5.673000    0.028000    1.059000
F       4.901000    0.419000   -1.532000
F       2.477000   -0.443000   -2.368000
H      -3.268000   -3.090000   -0.928000
H      -2.659000   -0.822000    0.544000
O      -1.289000   -2.573000    1.298000
O      -0.235000   -4.427000    0.551000
C      -0.745000   -3.751000    1.439000
C      -0.813000   -4.256000    2.869000
H      -0.456000   -5.284000    2.931000
H      -1.838000   -4.194000    3.247000
H      -0.190000   -3.612000    3.496000
Si     -5.365000   -1.785000    1.471000
C      -4.370000   -3.324000    1.758000
H      -4.341000   -3.587000    2.820000
H      -4.824000   -4.163000    1.219000
H      -3.346000   -3.189000    1.398000
C      -6.996000   -1.797000    2.384000
H      -7.527000   -0.850000    2.247000
H      -7.634000   -2.599000    1.998000
H      -6.852000   -1.963000    3.456000
C      -5.617000   -1.388000   -0.338000
C      -6.008000   -2.396000   -1.234000
C      -5.492000   -0.080000   -0.827000
C      -6.277000   -2.103000   -2.571000
H      -6.099000   -3.426000   -0.896000
C      -5.769000    0.220000   -2.160000
H      -5.132000    0.708000   -0.178000
C      -6.166000   -0.792000   -3.033000
H      -6.572000   -2.898000   -3.250000
H      -5.651000    1.239000   -2.515000
H      -6.377000   -0.563000   -4.074000
O      -4.615000   -0.365000    2.097000
C      -3.445000    0.040000    2.498000
C      -3.256000    1.483000    2.449000
C      -4.278000    2.298000    1.916000
C      -2.118000    2.103000    2.999000
C      -4.151000    3.676000    1.907000
H      -5.176000    1.836000    1.526000
C      -1.985000    3.485000    2.962000
H      -1.318000    1.515000    3.424000
C      -2.994000    4.274000    2.415000
H      -4.938000    4.288000    1.481000
H      -1.085000    3.944000    3.359000
H      -2.879000    5.353000    2.370000
C      -2.619000   -0.875000    3.323000
H      -3.235000   -1.203000    4.170000
H      -2.299000   -1.748000    2.736000
H      -1.714000   -0.401000    3.692000

89
(31)
Re      0.677000   -0.952000    0.139000
C       1.447000    0.091000    1.471000
O       1.937000    0.779000    2.286000
N       0.140000    0.518000   -0.992000
N      -0.178000   -2.137000   -1.719000
N       2.312000   -1.678000   -0.587000
C       0.385000    1.900000   -0.795000
C       1.675000    2.420000   -0.647000
C       1.897000    3.773000   -0.417000
C       0.822000    4.655000   -0.384000
C      -0.469000    4.174000   -0.576000
C      -0.673000    2.813000   -0.759000
F       2.740000    1.618000   -0.723000
F       3.139000    4.232000   -0.262000
F       1.026000    5.954000   -0.171000
F      -1.504000    5.013000   -0.536000
F      -1.926000    2.371000   -0.889000
C      -0.368000    0.235000   -2.358000
H       0.470000    0.314000   -3.065000
H      -1.116000    0.978000   -2.644000
C      -1.026000   -1.131000   -2.398000
H      -1.970000   -1.078000   -1.850000
H      -1.252000   -1.429000   -3.431000
C      -0.958000   -3.336000   -1.379000
H      -1.367000   -3.811000   -2.282000
H      -0.322000   -4.040000   -0.841000
C       1.035000   -2.486000   -2.504000
H       1.317000   -1.619000   -3.106000
H       0.828000   -3.325000   -3.180000
C       2.187000   -2.788000   -1.561000
H       2.022000   -3.724000   -1.011000
H       3.111000   -2.894000   -2.136000
C       3.636000   -1.321000   -0.261000
C       4.180000   -1.502000    1.013000
C       5.465000   -1.059000    1.319000
C       6.243000   -0.452000    0.338000
C       5.732000   -0.280000   -0.946000
C       4.444000   -0.714000   -1.228000
F       3.467000   -2.092000    1.970000
F       5.962000   -1.236000    2.543000
F       7.476000   -0.038000    0.625000
F       6.471000    0.309000   -1.887000
F       3.949000   -0.524000   -2.459000
H      -1.778000   -3.044000   -0.721000
O      -0.958000   -1.655000    1.387000
O       0.607000   -3.188000    1.465000
C      -0.506000   -2.776000    1.854000
C      -1.330000   -3.499000    2.876000
H      -1.058000   -4.554000    2.900000
H      -2.395000   -3.375000    2.680000
H      -1.119000   -3.062000    3.858000
Si     -5.393000   -1.239000    0.294000
H      -2.959000   -0.759000    1.419000
C      -4.727000   -2.946000    0.722000
H      -5.144000   -3.316000    1.664000
H      -4.975000   -3.671000   -0.061000
H      -3.637000   -2.917000    0.816000
C      -7.262000   -1.220000    0.257000
H      -7.628000   -0.210000    0.052000
H      -7.644000   -1.883000   -0.527000
H      -7.676000   -1.546000    1.217000
C      -4.708000   -0.733000   -1.384000
C      -4.726000   -1.605000   -2.487000
C      -4.230000    0.571000   -1.584000
C      -4.302000   -1.186000   -3.746000
H      -5.083000   -2.626000   -2.367000
C      -3.809000    0.998000   -2.844000
H      -4.182000    1.256000   -0.742000
C      -3.848000    0.122000   -3.928000
H      -4.330000   -1.873000   -4.588000
H      -3.448000    2.014000   -2.972000
H      -3.525000    0.455000   -4.910000
O      -4.935000   -0.102000    1.424000
C      -3.632000   -0.126000    2.009000
C      -3.023000    1.259000    2.049000
C      -3.786000    2.409000    1.855000
C      -1.658000    1.385000    2.335000
C      -3.193000    3.669000    1.951000
H      -4.842000    2.307000    1.627000
C      -1.068000    2.640000    2.439000
H      -1.059000    0.490000    2.475000
C      -1.838000    3.789000    2.253000
H      -3.792000    4.561000    1.789000
H      -0.004000    2.712000    2.648000
H      -1.381000    4.771000    2.322000
C      -3.737000   -0.711000    3.415000
H      -4.396000   -0.086000    4.026000
H      -4.154000   -1.723000    3.377000
H      -2.754000   -0.755000    3.891000

89
30''
Re      0.684000   -1.042000   -0.019000
C       1.097000    0.270000    1.226000
O       1.378000    1.100000    2.021000
N       0.147000    0.146000   -1.470000
N       0.319000   -2.581000   -1.641000
N       2.546000   -1.645000   -0.400000
C      -0.046000    1.531000   -1.394000
C       1.019000    2.411000   -1.160000
C       0.825000    3.786000   -1.076000
C      -0.441000    4.324000   -1.281000
C      -1.517000    3.479000   -1.526000
C      -1.313000    2.107000   -1.557000
F       2.257000    1.938000   -1.013000
F       1.853000    4.598000   -0.823000
F      -0.630000    5.643000   -1.201000
F      -2.742000    3.986000   -1.699000
F      -2.379000    1.310000   -1.735000
C      -0.217000   -0.451000   -2.764000
H       0.639000   -0.362000   -3.450000
H      -1.059000    0.072000   -3.229000
C      -0.623000   -1.898000   -2.554000
H      -1.599000   -1.918000   -2.066000
H      -0.701000   -2.432000   -3.513000
C      -0.273000   -3.837000   -1.150000
H      -0.537000   -4.494000   -1.991000
H       0.444000   -4.341000   -0.501000
C       1.638000   -2.841000   -2.277000
H       1.861000   -2.017000   -2.959000
H       1.605000   -3.776000   -2.852000
C       2.713000   -2.851000   -1.204000
H       2.625000   -3.742000   -0.562000
H       3.700000   -2.886000   -1.678000
C       3.708000   -0.982000   -0.004000
C       4.081000   -0.843000    1.339000
C       5.181000   -0.078000    1.715000
C       5.965000    0.540000    0.744000
C       5.634000    0.400000   -0.601000
C       4.522000   -0.352000   -0.955000
F       3.365000   -1.437000    2.295000
F       5.509000    0.042000    3.004000
F       7.030000    1.262000    1.101000
F       6.374000    1.002000   -1.536000
F       4.192000   -0.446000   -2.253000
H      -1.157000   -3.603000   -0.558000
H      -1.001000   -1.190000    0.291000
O      -1.610000   -3.003000    1.804000
O       0.573000   -2.574000    1.408000
C      -0.401000   -3.168000    2.015000
C       0.080000   -4.143000    3.075000
H       0.859000   -4.790000    2.665000
H      -0.751000   -4.741000    3.453000
H       0.532000   -3.581000    3.898000
Si     -4.780000   -0.891000    1.187000
C      -4.548000   -1.991000    2.672000
H      -4.612000   -1.411000    3.598000
H      -5.363000   -2.724000    2.687000
H      -3.596000   -2.533000    2.648000
C      -6.530000   -0.244000    1.066000
H      -7.230000   -1.070000    0.906000
H      -6.821000    0.280000    1.981000
H      -6.633000    0.450000    0.226000
C      -4.285000   -1.681000   -0.427000
C      -3.892000   -3.028000   -0.477000
C      -4.471000   -0.994000   -1.639000
C      -3.737000   -3.678000   -1.702000
H      -3.683000   -3.566000    0.442000
C      -4.295000   -1.636000   -2.862000
H      -4.752000    0.056000   -1.630000
C      -3.946000   -2.987000   -2.893000
H      -3.441000   -4.723000   -1.723000
H      -4.439000   -1.087000   -3.789000
H      -3.824000   -3.495000   -3.846000
O      -3.935000    0.621000    1.347000
C      -2.787000    1.020000    1.827000
C      -2.537000    2.450000    1.705000
C      -3.584000    3.312000    1.323000
C      -1.263000    2.990000    1.964000
C      -3.365000    4.678000    1.223000
H      -4.561000    2.894000    1.111000
C      -1.053000    4.358000    1.852000
H      -0.426000    2.348000    2.212000
C      -2.100000    5.205000    1.488000
H      -4.176000    5.334000    0.925000
H      -0.060000    4.760000    2.029000
H      -1.924000    6.272000    1.390000
C      -1.833000    0.092000    2.326000
H      -1.252000   -0.305000    1.363000
H      -1.060000    0.505000    2.967000
H      -2.238000   -0.846000    2.697000

89
ts18
Re     -2.090000   -0.541000    0.005000
C      -1.620000    0.761000    1.244000
O      -1.303000    1.580000    2.034000
N      -2.647000    0.663000   -1.427000
N      -2.509000   -2.065000   -1.619000
N      -0.250000   -1.152000   -0.423000
C      -2.813000    2.051000   -1.349000
C      -1.731000    2.913000   -1.128000
C      -1.897000    4.292000   -1.051000
C      -3.154000    4.853000   -1.249000
C      -4.247000    4.028000   -1.484000
C      -4.070000    2.652000   -1.504000
F      -0.499000    2.418000   -0.991000
F      -0.850000    5.084000   -0.812000
F      -3.316000    6.176000   -1.177000
F      -5.461000    4.556000   -1.656000
F      -5.154000    1.875000   -1.666000
C      -3.050000    0.076000   -2.715000
H      -2.210000    0.160000   -3.421000
H      -3.897000    0.610000   -3.158000
C      -3.467000   -1.367000   -2.503000
H      -4.431000   -1.379000   -1.991000
H      -3.575000   -1.895000   -3.462000
C      -3.096000   -3.323000   -1.129000
H      -3.375000   -3.973000   -1.971000
H      -2.371000   -3.835000   -0.495000
C      -1.208000   -2.326000   -2.289000
H      -0.997000   -1.499000   -2.971000
H      -1.260000   -3.257000   -2.872000
C      -0.107000   -2.352000   -1.244000
H      -0.180000   -3.248000   -0.609000
H       0.868000   -2.383000   -1.742000
C       0.927000   -0.499000   -0.051000
C       1.342000   -0.390000    1.281000
C       2.457000    0.363000    1.636000
C       3.209000    0.999000    0.653000
C       2.834000    0.889000   -0.683000
C       1.710000    0.148000   -1.016000
F       0.653000   -1.001000    2.245000
F       2.827000    0.456000    2.915000
F       4.287000    1.711000    0.989000
F       3.546000    1.509000   -1.629000
F       1.337000    0.078000   -2.304000
H      -3.972000   -3.092000   -0.523000
H      -3.788000   -0.649000    0.343000
O      -4.401000   -2.506000    1.796000
O      -2.216000   -2.063000    1.432000
C      -3.195000   -2.667000    2.025000
C      -2.723000   -3.642000    3.087000
H      -1.930000   -4.280000    2.687000
H      -3.554000   -4.249000    3.449000
H      -2.290000   -3.079000    3.921000
Si     -7.543000   -0.318000    1.140000
C      -7.354000   -1.421000    2.631000
H      -7.405000   -0.834000    3.553000
H      -8.190000   -2.130000    2.645000
H      -6.419000   -1.991000    2.619000
C      -9.279000    0.361000    0.994000
H      -9.993000   -0.451000    0.824000
H      -9.572000    0.891000    1.906000
H      -9.356000    1.057000    0.153000
C      -7.059000   -1.141000   -0.465000
C      -6.698000   -2.497000   -0.499000
C      -7.226000   -0.465000   -1.685000
C      -6.554000   -3.166000   -1.715000
H      -6.507000   -3.030000    0.427000
C      -7.064000   -1.126000   -2.900000
H      -7.483000    0.591000   -1.690000
C      -6.746000   -2.485000   -2.915000
H      -6.283000   -4.217000   -1.723000
H      -7.196000   -0.586000   -3.834000
H      -6.636000   -3.007000   -3.862000
O      -6.664000    1.164000    1.302000
C      -5.510000    1.531000    1.810000
C      -5.237000    2.963000    1.714000
C      -6.267000    3.845000    1.341000
C      -3.959000    3.482000    1.994000
C      -6.029000    5.211000    1.268000
H      -7.248000    3.445000    1.112000
C      -3.729000    4.849000    1.909000
H      -3.134000    2.826000    2.241000
C      -4.761000    5.718000    1.551000
H      -6.830000    5.882000    0.975000
H      -2.733000    5.233000    2.103000
H      -4.571000    6.783000    1.474000
C      -4.589000    0.587000    2.302000
H      -3.996000    0.159000    1.289000
H      -3.789000    0.966000    2.930000
H      -4.992000   -0.365000    2.635000

89
(32)
Re      0.636000   -1.179000    0.119000
C       1.100000    0.282000    1.216000
O       1.448000    1.178000    1.878000
N      -0.029000   -0.152000   -1.403000
N       0.266000   -2.870000   -1.329000
N       2.471000   -1.660000   -0.328000
C      -0.291000    1.228000   -1.441000
C       0.725000    2.173000   -1.243000
C       0.472000    3.539000   -1.241000
C      -0.810000    4.008000   -1.506000
C      -1.837000    3.098000   -1.728000
C      -1.573000    1.737000   -1.689000
F       1.988000    1.773000   -1.057000
F       1.464000    4.405000   -1.033000
F      -1.053000    5.316000   -1.543000
F      -3.079000    3.531000   -1.959000
F      -2.594000    0.896000   -1.901000
C      -0.382000   -0.884000   -2.631000
H       0.468000   -0.829000   -3.327000
H      -1.243000   -0.440000   -3.135000
C      -0.731000   -2.317000   -2.278000
H      -1.699000   -2.333000   -1.773000
H      -0.802000   -2.945000   -3.178000
C      -0.251000   -4.099000   -0.699000
H      -0.510000   -4.843000   -1.464000
H       0.507000   -4.504000   -0.028000
C       1.569000   -3.139000   -1.995000
H       1.710000   -2.404000   -2.791000
H       1.567000   -4.143000   -2.440000
C       2.688000   -2.949000   -0.989000
H       2.689000   -3.749000   -0.234000
H       3.656000   -2.975000   -1.499000
C       3.609000   -0.867000   -0.119000
C       4.119000   -0.606000    1.155000
C       5.189000    0.264000    1.341000
C       5.790000    0.868000    0.241000
C       5.314000    0.608000   -1.042000
C       4.237000   -0.252000   -1.206000
F       3.566000   -1.181000    2.224000
F       5.656000    0.505000    2.566000
F       6.823000    1.692000    0.413000
F       5.882000    1.196000   -2.097000
F       3.762000   -0.477000   -2.439000
H      -1.134000   -3.854000   -0.110000
H      -1.161000   -1.334000    0.516000
O      -1.566000   -2.758000    2.281000
O       0.587000   -2.557000    1.658000
C      -0.366000   -3.013000    2.417000
C       0.138000   -3.906000    3.529000
H       0.891000   -4.602000    3.150000
H      -0.690000   -4.448000    3.988000
H       0.625000   -3.283000    4.286000
H      -0.928000   -0.648000    0.921000
Si     -4.264000   -0.319000    0.943000
C      -4.556000   -1.068000    2.628000
H      -4.573000   -0.288000    3.395000
H      -5.519000   -1.589000    2.642000
H      -3.768000   -1.781000    2.888000
C      -5.673000    0.807000    0.426000
H      -6.588000    0.236000    0.241000
H      -5.886000    1.544000    1.208000
H      -5.421000    1.353000   -0.489000
C      -4.081000   -1.670000   -0.357000
C      -3.760000   -2.988000    0.009000
C      -4.390000   -1.425000   -1.707000
C      -3.754000   -4.017000   -0.933000
H      -3.497000   -3.214000    1.037000
C      -4.369000   -2.447000   -2.655000
H      -4.652000   -0.421000   -2.027000
C      -4.056000   -3.750000   -2.267000
H      -3.511000   -5.030000   -0.623000
H      -4.610000   -2.229000   -3.692000
H      -4.054000   -4.552000   -3.001000
O      -2.870000    0.636000    0.934000
C      -2.205000    1.262000    1.955000
C      -2.063000    2.722000    1.760000
C      -3.076000    3.450000    1.122000
C      -0.920000    3.404000    2.200000
C      -2.966000    4.827000    0.958000
H      -3.944000    2.926000    0.739000
C      -0.807000    4.780000    2.024000
H      -0.103000    2.846000    2.644000
C      -1.832000    5.498000    1.410000
H      -3.758000    5.372000    0.453000
H       0.095000    5.289000    2.353000
H      -1.736000    6.570000    1.262000
C      -1.694000    0.589000    2.997000
H      -1.169000    1.120000    3.781000
H      -1.781000   -0.488000    3.073000

89
30*
Re      0.260000   -0.972000   -0.189000
C       0.827000    0.060000    1.231000
O       1.251000    0.738000    2.107000
N      -0.191000    0.502000   -1.397000
N      -0.290000   -2.172000   -2.059000
N       2.069000   -1.601000   -0.801000
C      -0.076000    1.877000   -1.156000
C       1.146000    2.467000   -0.793000
C       1.263000    3.827000   -0.528000
C       0.164000    4.663000   -0.686000
C      -1.048000    4.123000   -1.097000
C      -1.160000    2.755000   -1.298000
F       2.251000    1.728000   -0.705000
F       2.435000    4.340000   -0.151000
F       0.256000    5.968000   -0.413000
F      -2.117000    4.917000   -1.234000
F      -2.371000    2.275000   -1.634000
C      -0.575000    0.172000   -2.779000
H       0.306000    0.284000   -3.429000
H      -1.346000    0.852000   -3.158000
C      -1.132000   -1.239000   -2.834000
H      -2.116000   -1.244000   -2.366000
H      -1.241000   -1.576000   -3.876000
C      -1.035000   -3.410000   -1.782000
H      -1.316000   -3.915000   -2.718000
H      -0.422000   -4.066000   -1.165000
C       0.988000   -2.480000   -2.755000
H       1.283000   -1.606000   -3.340000
H       0.851000   -3.329000   -3.440000
C       2.074000   -2.729000   -1.724000
H       1.878000   -3.660000   -1.168000
H       3.040000   -2.837000   -2.230000
C       3.312000   -1.136000   -0.381000
C       3.758000   -1.211000    0.945000
C       4.953000   -0.627000    1.352000
C       5.768000    0.012000    0.423000
C       5.371000    0.075000   -0.910000
C       4.165000   -0.496000   -1.291000
F       3.027000   -1.850000    1.863000
F       5.344000   -0.713000    2.626000
F       6.926000    0.559000    0.806000
F       6.142000    0.700000   -1.807000
F       3.779000   -0.388000   -2.574000
H      -1.934000   -3.156000   -1.222000
H      -1.351000   -1.061000    0.402000
O       0.086000   -2.518000    2.983000
O       0.256000   -2.866000    0.760000
C       0.427000   -3.186000    2.004000
C       1.118000   -4.522000    2.191000
H       0.734000   -5.256000    1.478000
H       1.003000   -4.881000    3.215000
H       2.182000   -4.374000    1.980000
Si     -3.969000   -1.599000    1.331000
C      -2.898000   -3.049000    1.765000
H      -2.565000   -3.046000    2.805000
H      -3.486000   -3.961000    1.599000
H      -2.007000   -3.070000    1.135000
C      -5.585000   -1.615000    2.278000
H      -6.175000   -2.491000    1.990000
H      -5.413000   -1.665000    3.358000
H      -6.179000   -0.722000    2.060000
C      -4.256000   -1.404000   -0.502000
C      -4.625000   -2.515000   -1.276000
C      -4.153000   -0.158000   -1.136000
C      -4.892000   -2.384000   -2.638000
H      -4.698000   -3.501000   -0.821000
C      -4.428000   -0.020000   -2.495000
H      -3.818000    0.706000   -0.576000
C      -4.801000   -1.133000   -3.248000
H      -5.171000   -3.256000   -3.223000
H      -4.326000    0.953000   -2.966000
H      -5.010000   -1.029000   -4.309000
O      -3.352000   -0.022000    1.755000
C      -2.379000    0.509000    2.406000
C      -2.195000    1.934000    2.194000
C      -3.213000    2.674000    1.556000
C      -1.045000    2.597000    2.661000
C      -3.090000    4.045000    1.411000
H      -4.102000    2.163000    1.206000
C      -0.913000    3.967000    2.471000
H      -0.233000    2.037000    3.106000
C      -1.935000    4.692000    1.859000
H      -3.876000    4.612000    0.923000
H      -0.006000    4.467000    2.794000
H      -1.821000    5.761000    1.705000
C      -1.627000   -0.280000    3.377000
H      -0.966000   -1.036000    2.878000
H      -0.999000    0.321000    4.029000
H      -2.328000   -0.870000    3.976000

89
ts19
Re     -3.281000   -1.457000    0.016000
C      -2.612000   -0.465000    1.426000
O      -2.097000    0.165000    2.283000
N      -3.647000    0.031000   -1.172000
N      -3.913000   -2.620000   -1.843000
N      -1.528000   -2.247000   -0.565000
C      -3.439000    1.396000   -0.911000
C      -2.172000    1.900000   -0.585000
C      -1.969000    3.238000   -0.265000
C      -3.031000    4.134000   -0.328000
C      -4.287000    3.678000   -0.707000
C      -4.480000    2.329000   -0.971000
F      -1.109000    1.095000   -0.574000
F      -0.755000    3.672000    0.075000
F      -2.857000    5.417000   -0.005000
F      -5.316000    4.531000   -0.759000
F      -5.724000    1.922000   -1.275000
C      -4.064000   -0.258000   -2.555000
H      -3.186000   -0.180000   -3.215000
H      -4.803000    0.469000   -2.907000
C      -4.695000   -1.638000   -2.621000
H      -5.682000   -1.591000   -2.161000
H      -4.814000   -1.965000   -3.665000
C      -4.735000   -3.806000   -1.557000
H      -5.036000   -4.310000   -2.487000
H      -4.171000   -4.492000   -0.924000
C      -2.659000   -3.012000   -2.539000
H      -2.296000   -2.150000   -3.105000
H      -2.856000   -3.835000   -3.240000
C      -1.601000   -3.358000   -1.507000
H      -1.863000   -4.285000   -0.974000
H      -0.642000   -3.526000   -2.010000
C      -0.256000   -1.863000   -0.149000
C       0.188000   -1.950000    1.175000
C       1.420000   -1.443000    1.576000
C       2.275000   -0.872000    0.640000
C       1.880000   -0.798000   -0.694000
C       0.638000   -1.290000   -1.066000
F      -0.582000   -2.526000    2.107000
F       1.804000   -1.540000    2.851000
F       3.467000   -0.400000    1.015000
F       2.689000   -0.237000   -1.598000
F       0.257000   -1.168000   -2.349000
Si     -7.671000   -2.107000    1.430000
H      -5.625000   -3.489000   -1.013000
H      -4.855000   -1.514000    0.672000
C      -6.652000   -3.633000    1.739000
H      -6.582000   -3.892000    2.799000
H      -7.126000   -4.475000    1.220000
H      -5.645000   -3.504000    1.337000
C      -9.331000   -2.197000    2.291000
H      -9.920000   -3.030000    1.892000
H      -9.211000   -2.352000    3.368000
H      -9.901000   -1.277000    2.135000
C      -7.880000   -1.744000   -0.392000
C      -8.353000   -2.735000   -1.267000
C      -7.618000   -0.469000   -0.914000
C      -8.566000   -2.459000   -2.617000
H      -8.556000   -3.739000   -0.900000
C      -7.846000   -0.184000   -2.259000
H      -7.198000    0.297000   -0.274000
C      -8.321000   -1.178000   -3.113000
H      -8.927000   -3.240000   -3.281000
H      -7.627000    0.810000   -2.639000
H      -8.493000   -0.959000   -4.163000
O      -6.977000   -0.653000    2.015000
C      -5.986000   -0.271000    2.780000
C      -5.634000    1.144000    2.627000
C      -6.516000    2.006000    1.951000
C      -4.456000    1.667000    3.180000
C      -6.225000    3.356000    1.833000
H      -7.438000    1.609000    1.541000
C      -4.150000    3.013000    3.023000
H      -3.749000    1.017000    3.677000
C      -5.032000    3.860000    2.355000
H      -6.907000    4.013000    1.305000
H      -3.213000    3.396000    3.416000
H      -4.782000    4.909000    2.219000
O      -3.572000   -2.889000    3.259000
O      -3.357000   -3.373000    1.061000
C      -3.230000   -3.629000    2.292000
C      -2.588000   -4.949000    2.639000
H      -2.876000   -5.709000    1.910000
H      -2.843000   -5.262000    3.651000
H      -1.505000   -4.807000    2.571000
C      -5.376000   -1.146000    3.692000
H      -4.415000   -1.897000    3.170000
H      -4.832000   -0.674000    4.506000
H      -6.014000   -1.964000    4.021000

89
(33)
Re      0.358000   -0.906000   -0.192000
C       1.033000    0.142000    1.188000
O       1.532000    0.802000    2.028000
N      -0.188000    0.555000   -1.325000
N      -0.286000   -2.102000   -2.012000
N       2.117000   -1.590000   -0.836000
C      -0.054000    1.937000   -1.087000
C       1.190000    2.526000   -0.829000
C       1.319000    3.886000   -0.566000
C       0.201000    4.711000   -0.626000
C      -1.038000    4.166000   -0.941000
C      -1.157000    2.798000   -1.138000
F       2.302000    1.788000   -0.840000
F       2.515000    4.406000   -0.289000
F       0.309000    6.015000   -0.368000
F      -2.111000    4.957000   -1.015000
F      -2.376000    2.302000   -1.396000
C      -0.643000    0.241000   -2.693000
H       0.198000    0.385000   -3.388000
H      -1.446000    0.916000   -3.003000
C      -1.182000   -1.175000   -2.738000
H      -2.142000   -1.197000   -2.221000
H      -1.339000   -1.507000   -3.774000
C      -1.002000   -3.351000   -1.705000
H      -1.313000   -3.860000   -2.628000
H      -0.357000   -4.006000   -1.120000
C       0.957000   -2.392000   -2.777000
H       1.228000   -1.497000   -3.342000
H       0.784000   -3.214000   -3.484000
C       2.086000   -2.681000   -1.806000
H       1.932000   -3.644000   -1.295000
H       3.030000   -2.750000   -2.357000
C       3.376000   -1.173000   -0.403000
C       3.831000   -1.309000    0.913000
C       5.046000   -0.777000    1.332000
C       5.871000   -0.128000    0.421000
C       5.465000   -0.001000   -0.905000
C       4.239000   -0.520000   -1.296000
F       3.086000   -1.954000    1.823000
F       5.438000   -0.921000    2.600000
F       7.046000    0.369000    0.813000
F       6.247000    0.631000   -1.784000
F       3.847000   -0.358000   -2.569000
H      -1.886000   -3.111000   -1.115000
H      -1.118000   -1.168000    0.619000
O      -0.113000   -2.210000    2.917000
O       0.543000   -2.900000    0.883000
C       0.424000   -3.081000    2.100000
C       0.933000   -4.320000    2.758000
H       0.980000   -5.132000    2.032000
H       0.319000   -4.593000    3.617000
H       1.949000   -4.109000    3.109000
H      -0.436000   -1.432000    2.397000
Si     -4.213000   -1.605000    1.116000
C      -3.143000   -3.099000    1.494000
H      -3.096000   -3.322000    2.564000
H      -3.563000   -3.977000    0.991000
H      -2.129000   -2.940000    1.122000
C      -5.876000   -1.773000    1.963000
H      -6.387000   -2.689000    1.649000
H      -5.752000   -1.807000    3.051000
H      -6.521000   -0.923000    1.720000
C      -4.396000   -1.387000   -0.739000
C      -4.641000   -2.469000   -1.600000
C      -4.293000   -0.105000   -1.303000
C      -4.779000   -2.279000   -2.975000
H      -4.721000   -3.478000   -1.200000
C      -4.439000    0.091000   -2.675000
H      -4.063000    0.739000   -0.662000
C      -4.682000   -0.996000   -3.514000
H      -4.963000   -3.131000   -3.624000
H      -4.346000    1.092000   -3.087000
H      -4.791000   -0.847000   -4.585000
O      -3.553000   -0.129000    1.559000
C      -2.753000    0.338000    2.546000
C      -2.409000    1.765000    2.356000
C      -3.338000    2.630000    1.763000
C      -1.178000    2.277000    2.780000
C      -3.055000    3.986000    1.633000
H      -4.287000    2.232000    1.419000
C      -0.888000    3.630000    2.628000
H      -0.428000    1.611000    3.190000
C      -1.828000    4.491000    2.064000
H      -3.782000    4.647000    1.173000
H       0.083000    4.005000    2.937000
H      -1.593000    5.542000    1.927000
C      -2.360000   -0.385000    3.608000
H      -1.763000    0.070000    4.387000
H      -2.642000   -1.423000    3.732000

89
(33)
Re     -0.357000   -0.835000    0.229000
C      -1.088000    0.095000   -1.208000
O      -1.617000    0.689000   -2.077000
N       0.071000    0.721000    1.280000
N       0.339000   -1.873000    2.123000
N      -2.074000   -1.590000    0.896000
C      -0.153000    2.074000    0.954000
C      -1.433000    2.565000    0.672000
C      -1.647000    3.890000    0.307000
C      -0.579000    4.780000    0.282000
C       0.695000    4.335000    0.614000
C       0.897000    2.997000    0.924000
F      -2.496000    1.760000    0.749000
F      -2.875000    4.316000    0.014000
F      -0.766000    6.049000   -0.083000
F       1.725000    5.183000    0.576000
F       2.146000    2.591000    1.180000
C       0.531000    0.524000    2.668000
H      -0.325000    0.656000    3.347000
H       1.285000    1.269000    2.938000
C       1.161000   -0.848000    2.802000
H       2.126000   -0.836000    2.296000
H       1.326000   -1.108000    3.857000
C       1.143000   -3.087000    1.900000
H       1.470000   -3.519000    2.856000
H       0.554000   -3.817000    1.345000
C      -0.893000   -2.200000    2.891000
H      -1.231000   -1.294000    3.400000
H      -0.675000   -2.967000    3.648000
C      -1.986000   -2.621000    1.927000
H      -1.761000   -3.598000    1.473000
H      -2.931000   -2.721000    2.470000
C      -3.353000   -1.284000    0.429000
C      -3.781000   -1.524000   -0.882000
C      -5.025000   -1.103000   -1.340000
C      -5.905000   -0.464000   -0.474000
C      -5.525000   -0.236000    0.846000
C      -4.270000   -0.645000    1.276000
F      -2.982000   -2.164000   -1.748000
F      -5.391000   -1.344000   -2.601000
F      -7.107000   -0.074000   -0.903000
F      -6.359000    0.387000    1.682000
F      -3.907000   -0.386000    2.542000
H       2.017000   -2.821000    1.309000
H       1.160000   -1.033000   -0.554000
O       0.338000   -2.248000   -2.753000
O      -0.403000   -2.891000   -0.737000
C      -0.214000   -3.113000   -1.939000
C      -0.647000   -4.390000   -2.577000
H      -1.650000   -4.228000   -2.984000
H      -0.700000   -5.178000   -1.826000
H       0.019000   -4.668000   -3.395000
H       0.615000   -1.461000   -2.216000
Si      4.552000   -1.622000   -0.834000
C       3.389000   -3.066000   -1.112000
H       3.497000   -3.505000   -2.108000
H       3.607000   -3.848000   -0.375000
H       2.354000   -2.745000   -0.977000
C       6.311000   -2.100000   -1.261000
H       6.666000   -2.906000   -0.609000
H       6.383000   -2.443000   -2.299000
H       6.982000   -1.245000   -1.136000
C       4.472000   -1.038000    0.948000
C       4.742000   -1.910000    2.016000
C       4.194000    0.305000    1.247000
C       4.747000   -1.457000    3.335000
H       4.956000   -2.960000    1.823000
C       4.211000    0.767000    2.563000
H       3.947000    0.989000    0.442000
C       4.490000   -0.113000    3.609000
H       4.957000   -2.148000    4.147000
H       3.992000    1.810000    2.768000
H       4.502000    0.245000    4.635000
O       4.167000   -0.271000   -1.747000
C       3.180000    0.011000   -2.643000
C       2.620000    1.371000   -2.485000
C       3.415000    2.404000   -1.970000
C       1.303000    1.658000   -2.862000
C       2.913000    3.698000   -1.871000
H       4.432000    2.183000   -1.664000
C       0.797000    2.948000   -2.753000
H       0.653000    0.866000   -3.218000
C       1.606000    3.977000   -2.271000
H       3.537000    4.490000   -1.471000
H      -0.237000    3.137000   -3.022000
H       1.213000    4.984000   -2.177000
C       2.823000   -0.832000   -3.623000
H       2.083000   -0.543000   -4.358000
H       3.274000   -1.811000   -3.722000

89
ts20
Re     -1.997000   -2.591000   -0.051000
C      -1.222000   -1.664000    1.378000
O      -0.715000   -1.066000    2.250000
N      -2.413000   -1.012000   -1.103000
N      -2.815000   -3.598000   -1.901000
N      -0.348000   -3.324000   -0.794000
C      -2.180000    0.335000   -0.771000
C      -0.891000    0.811000   -0.498000
C      -0.656000    2.134000   -0.139000
C      -1.712000    3.037000   -0.099000
C      -2.996000    2.607000   -0.413000
C      -3.218000    1.272000   -0.723000
F       0.162000   -0.005000   -0.586000
F       0.582000    2.545000    0.135000
F      -1.503000    4.304000    0.258000
F      -4.016000    3.466000   -0.355000
F      -4.475000    0.878000   -0.954000
C      -2.941000   -1.203000   -2.464000
H      -2.108000   -1.121000   -3.179000
H      -3.672000   -0.431000   -2.722000
C      -3.633000   -2.547000   -2.549000
H      -4.572000   -2.491000   -1.996000
H      -3.865000   -2.813000   -3.589000
C      -3.647000   -4.783000   -1.630000
H      -4.064000   -5.187000   -2.562000
H      -3.046000   -5.541000   -1.126000
C      -1.631000   -3.963000   -2.726000
H      -1.316000   -3.078000   -3.282000
H      -1.895000   -4.751000   -3.443000
C      -0.489000   -4.367000   -1.814000
H      -0.690000   -5.332000   -1.324000
H       0.429000   -4.475000   -2.400000
C       0.961000   -3.032000   -0.388000
C       1.441000   -3.313000    0.895000
C       2.713000   -2.920000    1.298000
C       3.553000   -2.265000    0.402000
C       3.112000   -1.996000   -0.891000
C       1.833000   -2.383000   -1.268000
F       0.670000   -3.961000    1.773000
F       3.143000   -3.195000    2.530000
F       4.778000   -1.900000    0.779000
F       3.911000   -1.361000   -1.750000
F       1.406000   -2.096000   -2.506000
H      -4.462000   -4.494000   -0.966000
H      -3.690000   -2.445000    0.678000
O      -3.368000   -3.633000    2.621000
O      -2.184000   -4.477000    0.938000
C      -2.710000   -4.573000    2.096000
C      -2.507000   -5.854000    2.849000
H      -1.546000   -5.790000    3.369000
H      -2.460000   -6.697000    2.157000
H      -3.297000   -5.995000    3.587000
Si     -7.469000   -3.097000    0.726000
C      -6.424000   -4.603000    1.120000
H      -6.802000   -5.145000    1.991000
H      -6.432000   -5.292000    0.267000
H      -5.393000   -4.312000    1.333000
C      -9.295000   -3.484000    0.864000
H      -9.589000   -4.245000    0.133000
H      -9.542000   -3.854000    1.864000
H      -9.893000   -2.587000    0.674000
C      -7.098000   -2.486000   -1.012000
C      -7.254000   -3.335000   -2.122000
C      -6.729000   -1.153000   -1.247000
C      -7.066000   -2.867000   -3.421000
H      -7.535000   -4.377000   -1.976000
C      -6.547000   -0.678000   -2.547000
H      -6.575000   -0.486000   -0.405000
C      -6.719000   -1.532000   -3.635000
H      -7.195000   -3.538000   -4.266000
H      -6.261000    0.358000   -2.703000
H      -6.581000   -1.161000   -4.647000
O      -7.155000   -1.813000    1.758000
C      -6.163000   -1.669000    2.695000
C      -5.390000   -0.415000    2.559000
C      -6.014000    0.738000    2.066000
C      -4.044000   -0.343000    2.946000
C      -5.325000    1.946000    2.009000
H      -7.052000    0.681000    1.751000
C      -3.353000    0.863000    2.879000
H      -3.531000   -1.237000    3.286000
C      -3.997000    2.015000    2.429000
H      -5.822000    2.835000    1.633000
H      -2.305000    0.890000    3.161000
H      -3.462000    2.959000    2.383000
C      -5.987000   -2.547000    3.689000
H      -5.218000   -2.392000    4.433000
H      -6.595000   -3.441000    3.767000
H      -3.484000   -2.785000    1.555000

89
(34)
Re     -0.368000   -0.805000    0.228000
C      -1.233000    0.091000   -1.191000
O      -1.833000    0.687000   -1.993000
N      -0.174000    0.775000    1.370000
N       0.419000   -1.771000    2.118000
N      -1.973000   -1.707000    0.845000
C      -0.439000    2.099000    0.984000
C      -1.737000    2.528000    0.683000
C      -1.998000    3.813000    0.221000
C      -0.955000    4.726000    0.094000
C       0.340000    4.343000    0.424000
C       0.584000    3.044000    0.844000
F      -2.766000    1.689000    0.823000
F      -3.243000    4.181000   -0.078000
F      -1.189000    5.957000   -0.362000
F       1.346000    5.209000    0.277000
F       1.851000    2.678000    1.080000
C       0.366000    0.625000    2.727000
H      -0.465000    0.667000    3.447000
H       1.056000    1.437000    2.979000
C       1.133000   -0.681000    2.825000
H       2.095000   -0.564000    2.325000
H       1.325000   -0.954000    3.872000
C       1.332000   -2.906000    1.897000
H       1.658000   -3.333000    2.856000
H       0.838000   -3.663000    1.289000
C      -0.786000   -2.209000    2.870000
H      -1.212000   -1.339000    3.375000
H      -0.513000   -2.957000    3.626000
C      -1.820000   -2.723000    1.890000
H      -1.505000   -3.673000    1.435000
H      -2.768000   -2.901000    2.408000
C      -3.286000   -1.475000    0.404000
C      -3.716000   -1.818000   -0.880000
C      -4.994000   -1.496000   -1.326000
C      -5.883000   -0.854000   -0.469000
C      -5.489000   -0.526000    0.826000
C      -4.205000   -0.844000    1.246000
F      -2.888000   -2.452000   -1.712000
F      -5.381000   -1.825000   -2.558000
F      -7.113000   -0.556000   -0.885000
F      -6.339000    0.094000    1.646000
F      -3.824000   -0.511000    2.487000
H       2.203000   -2.550000    1.350000
H       1.433000   -0.408000   -0.156000
O      -0.049000   -1.759000   -2.944000
O       0.305000   -2.430000   -0.812000
C       0.201000   -2.622000   -2.122000
C       0.437000   -4.067000   -2.500000
H      -0.341000   -4.687000   -2.045000
H       1.399000   -4.405000   -2.106000
H       0.412000   -4.182000   -3.583000
H       1.037000   -0.029000   -0.769000
Si      4.819000   -1.472000   -0.651000
C       3.788000   -3.024000   -0.836000
H       4.052000   -3.584000   -1.738000
H       3.963000   -3.681000    0.024000
H       2.720000   -2.789000   -0.876000
C       6.642000   -1.830000   -0.865000
H       7.000000   -2.513000   -0.087000
H       6.838000   -2.288000   -1.840000
H       7.225000   -0.907000   -0.797000
C       4.536000   -0.722000    1.052000
C       4.785000   -1.478000    2.211000
C       4.158000    0.620000    1.212000
C       4.680000   -0.914000    3.481000
H       5.075000   -2.525000    2.127000
C       4.061000    1.193000    2.482000
H       3.934000    1.221000    0.337000
C       4.326000    0.429000    3.617000
H       4.881000   -1.517000    4.363000
H       3.768000    2.233000    2.578000
H       4.254000    0.876000    4.604000
O       4.427000   -0.291000   -1.774000
C       3.337000   -0.181000   -2.604000
C       2.665000    1.135000   -2.524000
C       3.374000    2.261000   -2.082000
C       1.315000    1.281000   -2.882000
C       2.756000    3.507000   -2.023000
H       4.416000    2.151000   -1.803000
C       0.702000    2.529000   -2.821000
H       0.734000    0.409000   -3.170000
C       1.422000    3.648000   -2.402000
H       3.315000    4.371000   -1.676000
H      -0.348000    2.614000   -3.079000
H       0.942000    4.621000   -2.352000
C       2.985000   -1.158000   -3.450000
H       2.134000   -1.046000   -4.107000
H       3.536000   -2.089000   -3.491000
