204
t4 Isomer of 1
  Pt      7.523452      0.551224     -0.065123
  C       7.736469     -4.523195     -0.129204
  C       7.719733     -5.903590     -0.224546
  C       8.885766     -6.634329     -0.509814
  C      10.076251     -5.909809     -0.675449
  C      10.100027     -4.520478     -0.584561
  C       8.926833     -3.791135     -0.317736
  C       8.851782     -2.366278     -0.245397
  C       8.537508     -1.177276     -0.171256
  C       6.133670      1.991954      0.086053
  C       5.089367      2.629123      0.234978
  C       1.927892      3.844617      1.833529
  C       3.274728      3.560266      1.648371
  C       3.767303      3.143919      0.395335
  C       2.857331      3.131386     -0.680554
  H      11.037640     -3.981466     -0.737994
  H      11.000637     -6.443286     -0.912777
  H       6.782707     -6.437149     -0.048208
  H       6.818028     -3.978887      0.101743
  C       1.003971      3.737162      0.780158
  C       1.513238      3.416801     -0.489669
  H       3.211762      2.830350     -1.669009
  H       3.964401      3.623191      2.493587
  H       1.578826      4.142300      2.825348
  H       0.826443      3.318514     -1.334152
  P       7.256798      0.370871     -2.348932
  P       7.806949      0.733355      2.213625
  C       6.428524      1.756848     -3.196329
  C       8.826281      0.169110     -3.257234
  C       6.277828     -1.093634     -2.825158
  C       9.104897     -0.303898      2.963898
  H       8.904256     -1.356329      2.716907
  H      10.075758     -0.040484      2.520412
  C       8.207148      2.426112      2.765867
  H       7.418457      3.099906      2.401779
  H       9.161678      2.737980      2.318939
  C       6.296370      0.307849      3.144904
  H       5.474509      0.938662      2.776767
  H       6.041217     -0.743726      2.950810
  H      -4.321828      0.747228     -0.061330
  H      -8.132969      0.170001      4.687354
  H      -5.052573     -0.863597      0.178870
  C      -5.024437      0.014017     -0.482286
  H      -7.524240      2.542399     -1.953950
  C      -7.688300      1.146421      4.926946
  H     -10.230733      3.267735      2.974214
  H      -6.597222      1.025285      4.985279
  H      -5.862273      2.860206     -1.388206
  C      -6.536833      2.089317     -1.786417
  H      -9.215889     -2.627890      3.948670
  C      -2.395776      3.210933      2.343341
  C      -9.591881     -3.129453      3.054110
  H      -2.806484      2.772621      3.255617
  C      -1.022265      3.330206      2.190311
  P      -6.685463      0.767184     -0.537095
  H      -0.368329      2.967580      2.986929
  H      -9.639526     -5.052978      3.997136
  C      -9.821871     -4.496901      3.074059
  Pt     -7.392467      1.534705      1.524960
  C      -4.664882      3.240105      1.393608
  C      -5.792649      2.746469      1.447868
  P      -8.094046      2.303342      3.575184
  C      -3.279218      3.573303      1.306687
  C      -8.724965      0.043679      1.675346
  C      -0.455164      3.821141      1.001818
  C      -9.901065      2.514803      3.704468
  C      -9.321858     -1.027278      1.796117
  C      -9.780654     -2.376377      1.878505
  C     -10.258670     -5.184894      1.929201
  C      -2.716122      4.151214      0.151616
  C      -1.339369      4.267074      0.004920
  C     -10.313151     -3.047727      0.760317
  C     -10.542620     -4.417808      0.787645
  C      -7.410470      3.900586      4.127412
  H      -0.937361      4.700353     -0.914478
  H      -3.377987      4.480512     -0.652750
  C      -7.711335     -0.497166     -1.359074
  H     -10.494344     -2.484406     -0.157982
  H     -10.886746     -4.915786     -0.122717
  H     -10.198017      2.831294      4.716131
  H      -8.726503     -0.101491     -1.504519
  H      -6.313394      3.838268      4.112227
  H      -7.768313      4.163858      5.134045
  H      -7.788687     -1.376461     -0.704705
  H      -7.315681    -15.209804     -2.097698
  H       5.532757    -14.404707     -3.712450
  C      -7.902626    -14.347197     -2.443248
  H      -8.953223    -14.657292     -2.534521
  H       7.056092    -13.520092     -3.432279
  C       6.627927    -14.499397     -3.690218
  H       6.855828    -12.188777      2.036563
  C      -8.673072    -11.627416     -1.922943
  H       9.284836    -16.605173     -1.877885
  H      -8.582783    -10.755617     -1.260247
  H       9.362963    -14.875992     -2.301758
  C       6.817798    -13.095319      2.656093
  P      -7.770022    -13.030298     -1.186619
  H       7.845364    -13.474386      2.748764
  H       5.341786    -15.375987      3.993922
  C       8.911218    -15.840595     -2.574145
  C      -8.571282    -16.073129      3.530875
  P       7.102747    -15.689057     -2.390698
  P      -9.108090    -14.413332      3.001852
  H      -8.282058    -11.389129     -2.923737
  C     -10.923101    -14.443812      3.184840
  C      -8.552519    -13.308655      4.343316
  Pt     -8.421653    -13.714765      0.920272
  C       5.707854    -15.721637      3.015228
  Pt      6.441234    -15.013555     -0.295129
  P       5.788060    -14.345876      1.818749
  C       7.504887    -10.080206     -1.191592
  C       7.665023     -8.705088     -1.173590
  H       6.597866    -10.520646     -1.611377
  C       7.690650    -13.452610     -0.447753
  C       8.190930    -12.333144     -0.566728
  C       8.484215    -10.937295     -0.647890
  H     -11.842923     -9.300468      0.351803
  H       6.883853     -8.072821     -1.602067
  C     -11.125991     -8.766206      0.979444
  C       8.808755     -8.106250     -0.617770
  C      -9.479026    -12.034143      1.205221
  C     -11.210597     -7.383337      1.107730
  C       9.657891    -10.343709     -0.146878
  C      -9.882940    -10.889065      1.412504
  C       9.812982     -8.959875     -0.134453
  H     -12.007711     -6.848392      0.584807
  C       4.873761    -16.266578     -0.222501
  C     -10.109690     -9.495243      1.626878
  C      -7.040671    -15.159503      0.725805
  C     -10.293928     -6.662168      1.890521
  C      -6.021000    -12.516999     -1.257235
  C       3.745195    -16.760031     -0.181930
  C       6.452170    -17.287207     -2.979172
  H      -4.182778    -15.887746      2.575984
  H      10.439495    -10.982518      0.270219
  C      -3.812212    -16.291843      1.631365
  C      -6.007951    -15.824433      0.627462
  C       1.511601    -16.786243     -1.214372
  H      10.715962     -8.529326      0.306680
  H       1.959792    -16.437312     -2.147299
  C       4.111063    -13.627597      1.849529
  C      -9.317615     -7.399589      2.582556
  C      -9.226697     -8.776812      2.458498
  H      -1.803758    -16.473735      2.351784
  C      -2.473629    -16.631712      1.502823
  C       2.353100    -17.071273     -0.120382
  H       5.038284    -16.491089      2.605914
  C       0.131432    -16.861529     -1.096643
  H      -0.488972    -16.555263     -1.942297
  C      -4.695971    -16.380836      0.537097
  H       6.789501    -18.082040     -2.299159
  C      -0.483582    -17.230137      0.111829
  C      -1.944729    -17.084068      0.281970
  C       1.740789    -17.536702      1.060139
  C       0.357876    -17.609694      1.171073
  H      -5.398891    -13.344685     -0.887389
  H      -8.574611     -6.870918      3.184371
  H      -8.429694     -9.319711      2.971145
  C      -4.186917    -16.921211     -0.660516
  C      -2.845013    -17.259729     -0.782469
  H       2.369268    -17.807683      1.911685
  H      -0.082596    -17.952852      2.110511
  H      -5.878285    -11.649355     -0.597355
  H       3.409852    -14.357194      1.419920
  H       5.354444    -17.259342     -2.932280
  H       4.100075    -12.722623      1.225984
  H      -4.858025    -17.042285     -1.514054
  H      -2.480999    -17.655717     -1.733756
  H      -8.935801    -13.642843      5.319530
  H      -8.913877    -12.293972      4.122370
  H      -8.953565    -16.816317      2.817482
  H      -7.473794    -16.119067      3.493959
  H     -11.351715    -15.150264      2.459430
  H     -11.304316    -13.438925      2.954126
  H       6.773151     -1.987676     -2.420251
  H       6.186766     -1.176411     -3.919277
  H       9.454800      1.058212     -3.100623
  H       9.349407     -0.703894     -2.841263
  H       7.008203      2.676722     -3.033466
  H       5.438207      1.906863     -2.744891
  H       6.331785      1.562140     -4.275170
  H       8.648482      0.029356     -4.334760
  H       5.276150     -1.016278     -2.379657
  H       9.146202     -0.166429      4.055720
  H       8.280539      2.480947      3.863086
  H       6.437341      0.459601      4.226404
  H      -7.536283    -14.001222     -3.421702
  H       6.990223    -14.821229     -4.678561
  H      -9.740484    -11.880824     -1.988977
  H       6.415550    -12.858695      3.652843
  H       9.189216    -16.115847     -3.603134
  H      -8.931647    -16.307857      4.543736
  H     -11.219176    -14.740181      4.202884
  H      -7.453305    -13.289625      4.367138
  H       6.709621    -16.158575      3.133406
  H      -5.725330    -12.250096     -2.283295
  H       6.789199    -17.506164     -4.003535
  H       3.809305    -13.369929      2.875979
  H      -4.696168     -0.292266     -1.487022
  H      -8.071589      1.509378      5.892797
  H      -6.148644      1.695329     -2.737917
  H     -10.376318      1.556867      3.448670
  H      -7.704923      4.681457      3.412049
  H      -7.279240     -0.781973     -2.330371


204
ct3 Isomer of 1
  Pt      8.914866      1.811716     -0.207587
  C       8.484605     -3.057943      0.179604
  C       8.166533     -4.404378      0.172187
  C       9.106491     -5.377313     -0.209550
  C      10.394583     -4.933793     -0.547821
  C      10.720240     -3.578302     -0.547567
  C       9.766089     -2.604919     -0.199517
  C       9.973241     -1.191148     -0.238263
  C       9.843925      0.034809     -0.246947
  C       7.451467      3.179690     -0.079329
  C       6.313070      3.632952      0.061907
  C       2.983649      3.953347      1.728511
  C       4.355198      4.028426      1.524700
  C       4.912442      3.843961      0.243769
  C       4.015311      3.706338     -0.834279
  H      11.721989     -3.259753     -0.844436
  H      11.148207     -5.662921     -0.856887
  H       7.167738     -4.718532      0.483936
  H       7.736419     -2.319394      0.474495
  C       2.097361      3.700076      0.667815
  C       2.645167      3.631861     -0.623839
  H       4.415663      3.586899     -1.843736
  H       5.023391      4.186299      2.374390
  H       2.589516      4.071371      2.740806
  H       1.987936      3.437760     -1.474910
  P       8.517073      1.639331     -2.472812
  P       9.230017      1.989394      2.067632
  C       8.237922      3.222442     -3.336121
  C       9.805688      0.813885     -3.464520
  C       7.004751      0.673549     -2.800911
  C      10.740000      1.219411      2.738941
  H      10.770288      0.169970      2.413561
  H      11.619989      1.725963      2.317778
  C       9.271642      3.695144      2.712573
  H       8.357454      4.210498      2.384889
  H      10.134848      4.221892      2.281223
  C       7.870007      1.194307      2.987712
  H       6.922274      1.661533      2.683015
  H       7.835135      0.129066      2.717735
  H      -2.632486     -0.754736     -0.241840
  H      -6.398553     -1.928765      4.567117
  H      -3.152477     -2.448395     -0.020226
  C      -3.258958     -1.557756     -0.655702
  H      -6.105867      0.682426     -1.952070
  C      -5.965076     -0.963890      4.866640
  H      -8.536945      1.235153      3.044012
  H      -4.872667     -1.075871      4.920028
  H      -4.467498      1.182126     -1.455637
  C      -5.065683      0.344662     -1.841585
  H      -6.944611     -4.990177      3.432496
  C      -0.996741      2.162905      2.193152
  C      -7.672651     -5.283255      2.672490
  H      -1.249322      1.550310      3.061333
  C       0.295760      2.641004      2.036291
  P      -4.998729     -1.009728     -0.619827
  H       1.051271      2.378742      2.780880
  H      -7.789347     -7.303334      3.377265
  C      -8.142218     -6.588027      2.630510
  Pt     -5.688873     -0.367885      1.487619
  C      -3.251970      1.743938      1.308438
  C      -4.259124      1.038433      1.381217
  P      -6.384812      0.266593      3.585961
  C      -1.983957      2.393368      1.214101
  C      -6.914745     -1.950464      1.626768
  C       0.673834      3.377926      0.900900
  C      -8.194963      0.443372      3.726020
  C      -7.522049     -3.018395      1.710143
  C      -8.099687     -4.323612      1.733643
  C      -9.062439     -7.006907      1.655206
  C      -1.626591      3.197781      0.113888
  C      -0.329658      3.673575     -0.037075
  C      -9.057036     -4.729488      0.784372
  C      -9.522527     -6.037763      0.748368
  C      -5.726392      1.837449      4.236262
  H      -0.085197      4.280465     -0.912936
  H      -2.381485      3.424761     -0.642285
  C      -5.908153     -2.371327     -1.421875
  H      -9.410550     -4.004528      0.047683
  H     -10.227967     -6.327406     -0.034692
  H      -8.494938      0.692971      4.755297
  H      -6.967844     -2.093856     -1.510703
  H      -4.628623      1.790172      4.233879
  H      -6.099175      2.038603      5.251932
  H      -5.855794     -3.264325     -0.783769
  H     -12.960814    -18.966002      1.304356
  H       4.395251    -12.209667     -3.375432
  C     -12.322368    -19.105439      0.419613
  H     -12.911065    -18.878113     -0.481151
  H       6.042080    -11.659727     -2.964548
  C       5.446624    -12.521214     -3.299898
  H       5.650685    -10.417417      2.434235
  C      -9.955037    -18.486397     -1.018824
  H       7.506216    -15.207162     -1.478690
  H      -8.985358    -17.970550     -1.015720
  H       7.962266    -13.510750     -1.785200
  C       5.491664    -11.318448      3.042709
  P     -10.851966    -18.006653      0.499810
  H       6.466161    -11.814086      3.155779
  H       3.734046    -13.439161      4.312692
  C       7.342949    -14.346087     -2.142402
  C     -13.956643    -16.118404      2.592137
  P       5.593297    -13.837254     -2.044346
  P     -13.291034    -15.406751      1.038571
  H      -9.807421    -19.576070     -1.067796
  C     -14.397577    -16.103654     -0.247678
  C     -13.884912    -13.683629      1.127401
  Pt    -11.007301    -15.702368      0.767618
  C       4.083650    -13.808745      3.336646
  Pt      4.965812    -13.135336      0.054617
  P       4.346627    -12.433766      2.165739
  C       6.932295     -8.420021     -0.694293
  C       7.399710     -7.117235     -0.710030
  H       5.921439     -8.645401     -1.040478
  C       6.440902    -11.779229     -0.032721
  C       7.152529    -10.778525     -0.129492
  C       7.734759     -9.477512     -0.218818
  H     -12.134016    -10.370545      0.612561
  H       6.751789     -6.323332     -1.089069
  C     -11.133991    -10.116488      0.971266
  C       8.691497     -6.795137     -0.258966
  C     -10.780400    -13.734896      0.997922
  C     -10.764090     -8.783513      1.101681
  C       9.045394     -9.165174      0.188497
  C     -10.579179    -12.532353      1.134233
  C       9.510703     -7.852558      0.165555
  H     -11.490204     -8.004378      0.857237
  C       3.274332    -14.215600      0.068259
  C     -10.238711    -11.155640      1.289822
  C      -9.015736    -15.792942      0.615101
  C      -9.486666     -8.419522      1.558695
  C      -9.876953    -18.773584      1.842495
  C       2.127917    -14.665610      0.075946
  C       4.674383    -15.242492     -2.755331
  H      -6.078767    -15.426135      2.554508
  H       9.692039     -9.964989      0.555761
  C      -5.580912    -15.577932      1.594397
  C      -7.791647    -15.832958      0.530607
  C      -0.097656    -14.672279     -0.979207
  H      10.519186     -7.636464      0.528512
  H       0.334402    -14.166910     -1.845917
  C       2.759150    -11.533891      2.173754
  C      -8.600042     -9.459025      1.890054
  C      -8.961491    -10.791775      1.759559
  H      -3.621911    -15.284282      2.411852
  C      -4.197460    -15.508028      1.510188
  C       0.747638    -15.029191      0.090250
  H       3.341548    -14.490678      2.898135
  C      -1.464289    -14.905139     -0.923727
  H      -2.094296    -14.565037     -1.749205
  C      -6.367300    -15.807903      0.449328
  H       4.793451    -16.116151     -2.099324
  C      -2.061002    -15.507816      0.196368
  C      -3.528077    -15.661138      0.285071
  C       0.156987    -15.677474      1.192465
  C      -1.212103    -15.905802      1.242418
  H     -10.398122    -18.632707      2.800781
  H      -7.587781     -9.215836      2.222397
  H      -8.247507    -11.581615      2.000667
  C      -5.697020    -15.985731     -0.775647
  C      -4.312782    -15.912397     -0.852261
  H       0.791325    -15.990261      2.025125
  H      -1.636109    -16.409967      2.114480
  H      -8.909610    -18.255069      1.895135
  H       1.991692    -12.179331      1.723028
  H       3.604319    -14.993247     -2.774638
  H       2.856680    -10.627814      1.559501
  H      -6.283896    -16.175084     -1.677085
  H      -3.825117    -16.066009     -1.818114
  H     -14.974882    -13.660321      1.282964
  H     -13.623669    -13.163505      0.195215
  H     -13.786617    -17.204151      2.619345
  H     -13.422295    -15.668027      3.440845
  H     -14.281949    -17.194075     -0.307273
  H     -14.125638    -15.673357     -1.222685
  H       7.132551     -0.333977     -2.380189
  H       6.798164      0.598809     -3.879617
  H      10.737651      1.393013     -3.394906
  H       9.991934     -0.181508     -3.037630
  H       9.152165      3.831618     -3.280542
  H       7.436142      3.762977     -2.813072
  H       7.968644      3.058835     -4.390756
  H       9.501571      0.729626     -4.518923
  H       6.161078      1.161158     -2.291244
  H      10.767828      1.283807      3.837870
  H       9.346662      3.706947      3.811425
  H       8.007808      1.296620      4.075575
  H     -12.010754    -20.160382      0.372925
  H       5.799672    -12.865815     -4.283721
  H     -10.522608    -18.151038     -1.898933
  H       5.094874    -11.044048      4.031823
  H       7.625883    -14.617033     -3.171091
  H     -15.034310    -15.916214      2.695536
  H     -15.450160    -15.864580     -0.029510
  H     -13.366719    -13.163277      1.943927
  H       5.026651    -14.358202      3.469022
  H      -9.722825    -19.848336      1.661278
  H       5.030401    -15.482317     -3.768671
  H       2.466678    -11.254385      3.197133
  H      -2.938971     -1.798751     -1.680783
  H      -6.352564     -0.663295      5.852089
  H      -4.681057      0.017494     -2.819446
  H      -8.655004     -0.505047      3.413542
  H      -6.019546      2.654564      3.562229
  H      -5.492916     -2.589539     -2.417494





204
ctct Isomer of 1
  Pt     10.823103      3.161887      0.188228
  C       8.340759     -1.458888      0.288066
  C       7.728548     -2.701370      0.257565
  C       8.437089     -3.860184     -0.103252
  C       9.796758     -3.716719     -0.421777
  C      10.417723     -2.472589     -0.395175
  C       9.702608     -1.313366     -0.044508
  C      10.276898     -0.006487     -0.017477
  C      10.568362      1.184913      0.037681
  C       8.826984      3.238178      0.284257
  C       7.603200      3.156288      0.342597
  C       3.966408      3.087912      1.278899
  C       5.299848      3.477190      1.233828
  C       6.208640      2.853451      0.359814
  C       5.709131      1.848770     -0.492232
  H      11.472464     -2.384545     -0.665684
  H      10.372217     -4.594613     -0.726469
  H       6.678125     -2.782993      0.547113
  H       7.774019     -0.571934      0.578852
  C       3.473999      2.065776      0.451972
  C       4.376459      1.468662     -0.444439
  H       6.399286      1.347757     -1.174541
  H       5.657955      4.270698      1.894040
  H       3.287183      3.597672      1.967434
  H       4.034180      0.653415     -1.086753
  P      13.072442      2.637981      0.031922
  P      10.680412      5.461968      0.417581
  C      14.392422      3.911961      0.049917
  C      13.607687      1.508468      1.365243
  C      13.458998      1.713723     -1.496659
  C       9.792142      5.939131      1.942386
  H       8.826511      5.415215      1.946570
  H      10.367071      5.609165      2.819662
  C      12.157447      6.548916      0.481292
  H      12.744921      6.447544     -0.442404
  H      12.793237      6.269573      1.333842
  C       9.693552      6.229705     -0.915314
  H      10.202255      6.082447     -1.879253
  H       8.723220      5.715351     -0.955475
  H      -1.333372     -2.735077     -0.660475
  H      -5.447798     -3.603705      4.101716
  H      -1.934372     -4.395656     -0.409461
  C      -2.001431     -3.511695     -1.059378
  H      -4.746722     -1.167304     -2.387936
  C      -4.873616     -2.726582      4.433235
  H      -6.947302     -0.106190      2.534040
  H      -3.818586     -3.018794      4.531850
  H      -3.089583     -0.725410     -1.900220
  C      -3.721356     -1.545438     -2.270190
  H      -5.674476     -6.874358      2.297167
  C       0.131823      0.987892      1.879404
  C      -6.695658     -6.923322      1.913846
  H      -0.354995      0.927813      2.855347
  C       1.404602      1.532874      1.773842
  P      -3.711879     -2.876827     -1.021826
  H       1.909028      1.880957      2.678712
  H      -6.907741     -9.009356      2.358622
  C      -7.389224     -8.123527      1.937586
  Pt     -4.359976     -2.154250      1.070986
  C      -1.789889     -0.202685      0.867748
  C      -2.821045     -0.869653      0.958008
  P      -5.021946     -1.434777      3.152963
  C      -0.533300      0.463903      0.753924
  C      -5.761451     -3.582760      1.211985
  C       2.079484      1.586967      0.543186
  C      -6.781413     -0.954346      3.213563
  C      -6.517575     -4.548620      1.316800
  C      -7.281803     -5.752196      1.393417
  C      -8.702322     -8.221733      1.447605
  C       0.124043      0.564680     -0.488556
  C       1.396257      1.109478     -0.587572
  C      -8.608017     -5.841063      0.930060
  C      -9.297867     -7.047615      0.958676
  C      -4.140198     -0.003126      3.858797
  H       1.874131      1.170645     -1.568524
  H      -0.377231      0.191623     -1.384516
  C      -4.694018     -4.208409     -1.787527
  H      -9.085857     -4.948242      0.520617
  H     -10.312166     -7.090131      0.554276
  H      -7.086229     -0.673051      4.233187
  H      -5.739611     -3.881712     -1.875138
  H      -3.069033     -0.241005      3.918183
  H      -4.528695      0.253206      4.856013
  H      -4.682198     -5.087368     -1.128352
  H     -13.687775    -19.809346      1.745658
  H       2.933773    -10.308002     -3.372191
  C     -13.103735    -19.939494      0.822632
  H     -13.754165    -19.729807     -0.039257
  H       4.558219     -9.739636     -2.902174
  C       3.984895    -10.608089     -3.257239
  H       3.775467     -8.365371      2.371254
  C     -10.825866    -19.274830     -0.746569
  H       6.003538    -13.271186     -1.358599
  H      -9.871038    -18.732924     -0.794404
  H       6.454001    -11.569185     -1.646388
  C       3.716542     -9.258935      3.007883
  P     -11.660850    -18.803360      0.809359
  H       4.740167     -9.639720      3.130980
  H       2.212146    -11.523968      4.348342
  C       5.857121    -12.410558     -2.026792
  C     -14.754200    -16.923556      2.973479
  P       4.099896    -11.919336     -1.993403
  P     -14.131619    -16.223285      1.397173
  H     -10.651097    -20.360534     -0.794392
  C     -15.270106    -16.935105      0.148159
  C     -14.716079    -14.497468      1.487158
  Pt    -11.859266    -16.503996      1.051983
  C       2.593528    -11.882280      3.380142
  Pt      3.397703    -11.220206      0.083106
  P       2.702907    -10.521206      2.169576
  C       5.731280     -6.464086     -0.547900
  C       6.411515     -5.256603     -0.553899
  H       4.690113     -6.507409     -0.873928
  C       4.834999     -9.822243      0.008389
  C       5.604478     -8.864418     -0.069732
  C       6.357793     -7.652726     -0.122269
  H     -12.495585    -10.936180      1.791303
  H       5.898194     -4.357265     -0.902329
  C     -11.420550    -10.872682      1.606843
  C       7.751176     -5.168237     -0.140108
  C     -11.612447    -14.532946      1.231327
  C     -10.783442     -9.637041      1.637055
  C       7.707970     -7.571429      0.266883
  C     -11.294789    -13.350584      1.311398
  C       8.384978     -6.356957      0.255721
  H     -11.367501     -8.740395      1.859814
  C       1.812129    -12.450384      0.105639
  C     -10.699696    -12.054355      1.356821
  C      -9.873970    -16.519302      0.813133
  C      -9.400545     -9.523611      1.422754
  C     -10.591747    -19.521208      2.107030
  C       0.749859    -13.072788      0.111105
  C       3.222146    -13.335171     -2.734442
  H      -6.602404    -17.136834      2.283062
  H       8.216838     -8.476980      0.604562
  C      -6.299912    -16.519422      1.434224
  C      -8.659125    -16.415231      0.670265
  C      -1.651378    -12.944938     -0.372176
  H       9.421276     -6.321739      0.601308
  H      -1.487327    -11.938741     -0.763675
  C       1.023898     -9.806025      2.156297
  C      -8.683990    -10.706157      1.171360
  C      -9.311775    -11.940723      1.139000
  H      -4.258713    -16.405081      2.080064
  C      -4.977990    -16.109608      1.312243
  C      -0.545980    -13.670875      0.114703
  H       1.925160    -12.651758      2.968183
  C      -2.931502    -13.475143     -0.335514
  H      -3.766908    -12.863715     -0.684056
  C      -7.275376    -16.107511      0.507352
  H       3.319051    -14.204290     -2.068910
  C      -3.181254    -14.757005      0.183187
  C      -4.562369    -15.276239      0.260955
  C      -0.790153    -14.962986      0.617535
  C      -2.076465    -15.488629      0.649212
  H     -11.064431    -19.383639      3.090576
  H      -7.611830    -10.650731      0.967019
  H      -8.737619    -12.846750      0.933508
  C      -6.851979    -15.308151     -0.572492
  C      -5.529668    -14.906268     -0.688905
  H       0.049873    -15.554444      0.987896
  H      -2.226805    -16.500655      1.033596
  H      -9.642168    -18.968284      2.100087
  H       0.336788    -10.545845      1.721243
  H       2.151893    -13.095509     -2.802402
  H       1.020751     -8.908941      1.521290
  H      -7.589161    -14.991182     -1.313036
  H      -5.237063    -14.290655     -1.542980
  H     -15.800089    -14.463803      1.677715
  H     -14.479174    -13.986899      0.543272
  H     -14.587520    -18.009942      3.000009
  H     -14.194205    -16.471490      3.804496
  H     -15.147438    -18.025373      0.094614
  H     -15.028202    -16.511360     -0.837503
  H      12.785589      0.846592     -1.545580
  H      14.509350      1.385556     -1.507922
  H      13.510205      2.016108      2.335934
  H      12.934900      0.639377      1.360644
  H      14.357749      4.483974      0.987793
  H      14.257601      4.609052     -0.789462
  H      15.381542      3.437025     -0.039474
  H      14.650567      1.186962      1.222126
  H      13.264968      2.352791     -2.370326
  H       9.636704      7.027815      1.991270
  H      11.855102      7.601382      0.596452
  H       9.547307      7.305971     -0.736570
  H     -12.770989    -20.987097      0.760652
  H       4.376401    -10.952173     -4.226559
  H     -11.442058    -18.962540     -1.602091
  H       3.292390     -8.998944      3.989558
  H       6.179699    -12.677279     -3.044814
  H     -15.827755    -16.717202      3.106748
  H     -16.317954    -16.701708      0.393615
  H     -14.166966    -13.973432      2.280905
  H       3.590398    -12.323751      3.520547
  H     -10.410366    -20.592647      1.931235
  H       3.622611    -13.576573     -3.730708
  H       0.698528     -9.537719      3.172776
  H      -1.700405     -3.784980     -2.082154
  H      -5.248857     -2.371030      5.404860
  H      -3.350789     -1.906583     -3.241536
  H      -7.379966     -1.806141      2.859715
  H      -4.246979      0.853872      3.179230
  H      -4.297400     -4.471455     -2.779846



204
cttc Isomer of 1
  Pt      7.734721      0.541751      0.455832
  C      10.617191     -3.994908      1.575846
  C      10.755249     -5.376397      1.531015
  C      10.518854     -6.098988      0.349672
  C      10.247446     -5.357207     -0.812389
  C      10.111580     -3.977867     -0.775591
  C      10.228996     -3.266148      0.434548
  C       9.809120     -1.903436      0.505486
  C       9.197104     -0.833494      0.535360
  C       5.995732      1.507539      0.227634
  C       4.818142      1.807377      0.028681
  C       1.389137      0.979391     -1.168928
  C       2.758373      0.935016     -0.959756
  C       3.419531      1.940355     -0.224475
  C       2.639156      3.004474      0.264790
  H       9.833439     -3.435240     -1.681836
  H      10.055849     -5.881200     -1.751830
  H      11.026351     -5.912198      2.444138
  H      10.764925     -3.464311      2.519291
  C       0.604197      2.027288     -0.659563
  C       1.265342      3.041605      0.052170
  H       3.127116      3.806744      0.822999
  H       3.342430      0.095401     -1.342680
  H       0.906218      0.159200     -1.705845
  H       0.691072      3.888195      0.437475
  P       8.416865      1.182499     -1.646829
  P       7.116338     -0.167035      2.563461
  C       7.804004      2.794208     -2.238439
  C       7.870121     -0.002171     -2.922382
  C      10.224018      1.277789     -1.873566
  C       6.551894     -1.901534      2.572438
  H       6.315243     -2.237944      3.593235
  H       5.655700     -1.985723      1.941579
  C       8.482761     -0.132688      3.773118
  H       8.829079      0.902856      3.899726
  H       9.313421     -0.727815      3.368326
  C       5.771746      0.743518      3.392466
  H       6.065107      1.797100      3.503214
  H       4.876633      0.714097      2.755770
  H     -10.504469      0.567901     -4.481336
  H      -9.723843      4.834562     -3.732645
  H     -10.291935     -0.725310     -3.273549
  C     -10.864862      0.180051     -3.517540
  H     -11.385342      3.204296     -3.661079
  C      -9.261100      5.172671     -2.794963
  H      -6.929850      5.941226     -1.145106
  H     -10.034146      5.213460     -2.014539
  H     -11.715432      3.558296     -1.941504
  C     -11.702974      2.766861     -2.704397
  H      -6.417493     -3.005041     -0.320618
  C      -2.817219      1.457737     -2.186389
  C      -7.369408     -3.520325     -0.464764
  H      -3.242966      1.054272     -3.107631
  C      -1.440710      1.512963     -2.021496
  P     -10.553514      1.421524     -2.212069
  H      -0.794681      1.163522     -2.830401
  H      -6.598263     -5.416176      0.174145
  C      -7.475043     -4.878923     -0.195832
  Pt     -8.285790      1.772549     -1.863913
  C      -5.102316      1.856362     -1.352957
  C      -6.316082      1.796236     -1.528910
  P      -7.915019      4.022646     -2.305312
  C      -3.687627      1.916718     -1.178867
  C      -8.322721     -0.181898     -1.437396
  C      -0.861270      2.025794     -0.848827
  C      -7.179712      4.902534     -0.881222
  C      -8.388231     -1.383813     -1.193583
  C      -8.480414     -2.780399     -0.913144
  C      -8.688717     -5.567340     -0.356707
  C      -3.109317      2.441410     -0.007143
  C      -1.730233      2.494536      0.149936
  C      -9.696297     -3.471103     -1.077352
  C      -9.795463     -4.827958     -0.805688
  C      -6.706859      4.281284     -3.652412
  H      -1.315440      2.875472      1.086755
  H      -3.763430      2.790897      0.794756
  C     -11.398978      0.741026     -0.740421
  H     -10.572428     -2.925208     -1.436008
  H     -10.748242     -5.336074     -0.972740
  H      -6.275067      4.360233     -0.573673
  H     -10.850253     -0.151689     -0.409544
  H      -5.794881      3.719336     -3.407883
  H      -6.473063      5.349672     -3.774892
  H     -12.444903      0.485951     -0.968723
  H     -11.843120    -12.086758     -0.172320
  H       5.027080    -14.769114     -3.192081
  C     -12.509988    -12.910307      0.120585
  H     -12.588433    -13.609725     -0.724226
  H       3.968267    -13.508776     -2.536867
  C       4.894190    -13.681978     -3.102754
  H       5.829890    -16.671411      1.821201
  C     -13.066252    -14.977820      1.992899
  H       7.920798    -14.303776     -3.395321
  H     -12.819301    -15.469829      2.944804
  H       8.608837    -12.766109     -2.811511
  C       6.834238    -16.414364      2.186615
  P     -11.756281    -13.768075      1.547732
  H       7.574680    -16.904290      1.537905
  H       4.832787    -14.177332      2.949672
  C       7.729695    -13.226988     -3.282956
  C     -10.744861    -17.502733      0.128882
  P       6.298688    -12.979813     -2.176370
  P      -9.667925    -16.684608      1.368643
  H     -13.169612    -15.747354      1.214626
  C     -10.283028    -17.349365      2.963901
  C      -8.105895    -17.606199      1.169271
  Pt     -9.543837    -14.376832      1.170948
  C       5.849671    -13.959482      3.306835
  Pt      6.661323    -13.778154     -0.039436
  P       7.032659    -14.603984      2.077327
  C       9.473253     -9.572267      1.381923
  C       9.837637     -8.236349      1.446794
  H       8.985691    -10.044626      2.237589
  C       8.263844    -12.569734      0.005488
  C       9.014742    -11.594683      0.070826
  C       9.633132    -10.314459      0.194971
  H     -11.048288     -9.295232      1.140778
  H       9.613202     -7.672007      2.355037
  C     -10.117639     -8.908097      0.718429
  C      10.389027     -7.570894      0.338647
  C      -9.310200    -12.409453      0.893489
  C      -9.990760     -7.550049      0.462568
  C      10.286988     -9.679502     -0.879168
  C      -9.200883    -11.201816      0.699390
  C      10.651323     -8.340787     -0.806736
  H     -10.821297     -6.882673      0.705318
  C       4.838224    -14.614571      0.027923
  C      -9.062430     -9.802315      0.453342
  C      -7.580936    -14.573233      0.889957
  C      -8.806941     -7.012731     -0.069668
  C     -11.903149    -12.563403      2.914613
  C       3.635215    -14.864167      0.112054
  C       6.003643    -11.180618     -2.221560
  H      -4.907210    -15.729181     -1.253040
  H      10.467122    -10.243051     -1.797560
  C      -4.300446    -15.355901     -0.424955
  C      -6.364333    -14.675605      0.769192
  C       1.519523    -13.895594      0.868100
  H      11.126731     -7.872802     -1.672344
  H       2.089364    -13.048799      1.257098
  C       8.670338    -14.286288      2.814149
  C      -7.750508     -7.903643     -0.323664
  C      -7.871176     -9.264062     -0.071053
  H      -2.447199    -15.856390     -1.384679
  C      -2.914537    -15.432832     -0.491782
  C       2.215196    -14.949373      0.240384
  H       5.967110    -12.869029      3.385178
  C       0.137100    -13.905518      0.969385
  H      -0.368700    -13.052578      1.428534
  C      -4.944337    -14.776036      0.685071
  H       5.090110    -10.952700     -1.653369
  C      -0.628063    -14.964305      0.451922
  C      -2.103156    -14.935233      0.540708
  C       1.452213    -16.018912     -0.264324
  C       0.065069    -16.020958     -0.161008
  H     -11.227217    -11.723409      2.702498
  H      -6.821461     -7.524261     -0.756441
  H      -7.041504     -9.939235     -0.290245
  C      -4.131079    -14.289945      1.727759
  C      -2.748217    -14.369300      1.653364
  H       1.964584    -16.856120     -0.743936
  H      -0.495790    -16.874241     -0.551275
  H     -11.579370    -13.035510      3.853352
  H       9.443795    -14.730567      2.172690
  H       5.887202    -10.824370     -3.256180
  H       8.742032    -14.705077      3.829488
  H      -4.608432    -13.845043      2.603502
  H      -2.149510    -13.996291      2.487968
  H      -8.282966    -18.689411      1.259133
  H      -7.668890    -17.369500      0.189851
  H     -11.774216    -17.127125      0.206355
  H     -10.368528    -17.263370     -0.876512
  H      -9.638247    -16.976946      3.772695
  H     -11.308648    -17.008648      3.156560
  H      10.632632      2.046957     -1.202332
  H      10.659332      0.310607     -1.584792
  H       8.268635     -0.995462     -2.670624
  H       6.771960     -0.055904     -2.910505
  H       8.130865      2.993491     -3.270236
  H       6.706643      2.794218     -2.172196
  H       8.180216      3.585156     -1.574385
  H       8.216282      0.297431     -3.923517
  H      10.485717      1.523879     -2.914062
  H       7.344196     -2.530128      2.141168
  H       8.162141     -0.532577      4.747071
  H       5.553350      0.312256      4.381234
  H       4.817185    -13.230549     -4.103394
  H       7.549773    -12.782755     -4.273698
  H       8.847037    -13.201785      2.837094
  H       6.964802    -16.766678      3.221016
  H       6.010151    -14.417621      4.294549
  H       6.851865    -10.674361     -1.739042
  H     -13.509170    -12.522355      0.370279
  H     -14.033268    -14.464988      2.110061
  H     -10.748917    -18.595797      0.264063
  H     -10.263360    -18.450384      2.963836
  H      -7.387081    -17.272400      1.930336
  H     -12.939025    -12.207559      3.021052
  H     -11.937184     -0.055467     -3.595392
  H      -8.857747      6.185688     -2.948189
  H     -12.723799      2.370897     -2.820538
  H      -7.892413      4.896251     -0.043829
  H      -7.118280      3.885836     -4.592307
  H     -11.370877      1.485117      0.069040


204
ct3 Isomer of 1
  Pt      8.685921      1.698430     -0.117186
  C      10.690934     -3.296872      0.888823
  C      10.552790     -4.679040      0.924445
  C      10.022178     -5.391821     -0.163795
  C       9.729540     -4.661484     -1.327752
  C       9.864965     -3.282009     -1.370786
  C      10.294507     -2.555658     -0.242151
  C      10.174314     -1.133788     -0.215387
  C       9.813111      0.042781     -0.156207
  C       7.172255      3.017387     -0.196854
  C       6.048073      3.514637     -0.292765
  C       2.588157      3.615817     -1.678400
  C       3.974000      3.602853     -1.618498
  C       4.652666      3.798452     -0.399697
  C       3.873044      4.126772      0.726844
  H       9.567332     -2.734250     -2.267591
  H       9.313989     -5.178688     -2.196036
  H      10.845632     -5.218469      1.828952
  H      11.073791     -2.765585      1.763492
  C       1.806427      3.833166     -0.531348
  C       2.485978      4.139513      0.659539
  H       4.372711      4.331521      1.676536
  H       4.553899      3.366309     -2.513300
  H       2.097925      3.373761     -2.624447
  H       1.912728      4.371487      1.560651
  P       7.921800      1.154254      1.994212
  P       9.347280      2.327805     -2.227339
  C       8.878072     -0.064130      2.956524
  C       6.233038      0.465007      1.965455
  C       7.800404      2.594672      3.109290
  C       8.179694      1.750370     -3.505021
  H       8.485981      2.083489     -4.508590
  H       8.131692      0.652243     -3.477527
  C       9.425204      4.131960     -2.484574
  H      10.176113      4.563595     -1.807197
  H       8.445824      4.557605     -2.223387
  C      10.970898      1.719972     -2.790028
  H      11.750823      2.121364     -2.127870
  H      10.986041      0.624923     -2.694246
  H      -4.827859      1.377722     -4.092962
  H      -9.020562      1.448816      0.668898
  H      -3.420356      0.574267     -3.376173
  C      -4.341215      0.402471     -3.950725
  H      -7.405378     -0.029344     -4.253211
  C      -8.635669      0.671916      1.345210
  H      -6.739844     -0.348025      3.471025
  H      -9.037848     -0.298613      1.021957
  H      -7.538937     -1.689782     -3.614881
  C      -6.862638     -0.973567     -4.102861
  H      -6.309542     -4.759505      0.242914
  C      -1.752911      3.416759     -1.784221
  C      -7.321717     -5.059056     -0.037198
  H      -2.324751      3.582995     -2.700096
  C      -0.428217      3.829183     -1.710338
  P      -5.446011     -0.682966     -2.989121
  H       0.021681      4.327022     -2.573133
  H      -7.004247     -7.111354      0.491122
  C      -7.714252     -6.382897      0.092507
  Pt     -6.077216      0.022531     -0.885880
  C      -3.654103      2.138484     -0.816098
  C      -4.672039      1.449031     -0.883109
  P      -6.817121      0.603380      1.215456
  C      -2.368256      2.746438     -0.708558
  C      -7.230172     -1.621965     -0.780785
  C       0.347475      3.601125     -0.561736
  C      -6.333248     -0.615754      2.483788
  C      -7.755131     -2.731241     -0.672999
  C      -8.209969     -4.077712     -0.522572
  C      -9.011858     -6.800524     -0.249704
  C      -1.615026      2.595238      0.472532
  C      -0.293556      3.008726      0.539404
  C      -9.513812     -4.491436     -0.855669
  C      -9.901409     -5.820638     -0.720551
  C      -6.259359      2.202642      1.889322
  H       0.279503      2.802616      1.446598
  H      -2.069626      2.087836      1.326374
  C      -4.575657     -2.286732     -2.955094
  H     -10.222067     -3.753700     -1.238953
  H     -10.912090     -6.112566     -1.016892
  H      -5.236269     -0.665111      2.540053
  H      -3.651425     -2.181700     -2.369764
  H      -5.160737      2.223181      1.891738
  H      -6.649556      2.365708      2.905362
  H      -4.330373     -2.627969     -3.972104
  H     -12.987147    -13.260107     -0.711210
  H       3.566247    -13.997541     -2.727752
  C     -13.620502    -14.147964     -0.574867
  H     -13.536430    -14.774699     -1.474730
  H       2.550173    -12.674623     -2.134785
  C       3.449683    -12.904935     -2.722347
  H       4.729543    -15.592450      2.310906
  C     -14.263777    -16.382751      1.057209
  H       6.455350    -13.591089     -3.088527
  H     -14.050284    -17.006226      1.937496
  H       7.182624    -12.021689     -2.658678
  C       5.722818    -15.255961      2.639753
  P     -12.989503    -15.072754      0.869616
  H       6.479758    -15.739238      2.005416
  H       3.599784    -13.106421      3.306450
  C       6.279439    -12.506306     -3.055296
  C     -11.693043    -18.831477     -0.138365
  P       4.899663    -12.152233     -1.913565
  P     -10.680142    -17.836360      1.022403
  H     -14.281264    -17.026474      0.165475
  C     -11.238261    -18.418395      2.669701
  C      -9.051154    -18.644457      0.870773
  Pt    -10.715775    -15.532755      0.745511
  C       4.606221    -12.802816      3.628884
  Pt      5.348613    -12.784301      0.260374
  P       5.807133    -13.447075      2.416471
  C       8.598551     -8.609446      1.211225
  C       9.151037     -7.338794      1.142755
  H       8.168840     -8.965088      2.150127
  C       6.940407    -11.565224      0.152687
  C       7.749056    -10.637134      0.104457
  C       8.506040     -9.427508      0.067654
  H     -12.053050    -10.194745      0.772598
  H       9.132937     -6.705442      2.033263
  C     -11.045441     -9.931383      0.442110
  C       9.646775     -6.817481     -0.064327
  C     -10.560729    -13.552559      0.520195
  C     -10.697554     -8.594873      0.284063
  C       9.086486     -8.941603     -1.120844
  C     -10.424859    -12.340091      0.383685
  C       9.638465     -7.668502     -1.182468
  H     -11.436489     -7.821428      0.508644
  C       3.584356    -13.727253      0.423517
  C     -10.112127    -10.958485      0.207140
  C      -8.722691    -15.566433      0.680283
  C      -9.404263     -8.219405     -0.113692
  C     -13.362977    -13.977921      2.285369
  C       2.423402    -14.122368      0.534016
  C       4.625283    -10.357721     -2.091367
  H      -5.759827    -16.401644     -1.204265
  H       9.067112     -9.570037     -2.014381
  C      -5.275261    -15.916463     -0.353900
  C      -7.496264    -15.529660      0.674922
  C       0.144611    -13.490792      1.195913
  H      10.059098     -7.317606     -2.128035
  H       0.548462    -12.553271      1.584199
  C       7.432842    -12.984247      3.100248
  C      -8.478502     -9.247638     -0.362029
  C      -8.818811    -10.583019     -0.206559
  H      -3.308908    -16.129654     -1.184187
  C      -3.894142    -15.767448     -0.334987
  C       1.031016    -14.427076      0.625939
  H       4.653199    -11.704145      3.638707
  C      -1.221407    -13.727590      1.238644
  H      -1.881008    -12.960321      1.651068
  C      -6.074242    -15.420876      0.694283
  H       3.741982    -10.068373     -1.503731
  C      -1.778284    -14.907211      0.716749
  C      -3.241187    -15.118686      0.725686
  C       0.477728    -15.620701      0.124629
  C      -0.892794    -15.849966      0.168590
  H     -12.715774    -13.093275      2.207500
  H      -7.472743     -8.992660     -0.704596
  H      -8.084849    -11.366254     -0.406084
  C      -5.418440    -14.787706      1.768465
  C      -4.038519    -14.642670      1.780167
  H       1.142819    -16.372097     -0.306661
  H      -1.287126    -16.792633     -0.219517
  H     -13.123885    -14.497562      3.224586
  H       8.222467    -13.410902      2.466740
  H       4.468201    -10.082629     -3.145325
  H       7.549084    -13.342377      4.134563
  H      -6.016648    -14.404554      2.597825
  H      -3.562440    -14.159184      2.637099
  H      -9.142564    -19.730872      1.026951
  H      -8.636494    -18.436708     -0.125165
  H     -12.753810    -18.559544     -0.053773
  H     -11.363147    -18.622475     -1.166883
  H     -10.598258    -17.960397      3.436931
  H     -12.274348    -18.106103      2.859224
  H       8.802000      3.021900      3.260228
  H       7.169928      3.351525      2.621736
  H       5.569641      1.182267      1.461046
  H       6.241418     -0.469736      1.387384
  H       8.419765     -0.230762      3.943222
  H       8.923225     -1.007223      2.394494
  H       9.907766      0.299997      3.080862
  H       5.869730      0.263430      2.984423
  H       7.374630      2.309876      4.083506
  H       7.182171      2.146054     -3.265972
  H       9.686341      4.378971     -3.525089
  H      11.176352      2.022389     -3.828061
  H       3.335183    -12.533031     -3.751866
  H       6.061601    -12.139475     -4.070011
  H       7.537485    -11.890912      3.061500
  H       5.893100    -15.536030      3.690431
  H       4.813118    -13.188239      4.639016
  H       5.501499     -9.830767     -1.687238
  H     -14.670523    -13.851186     -0.430607
  H     -15.260455    -15.932009      1.180220
  H     -11.579787    -19.907875      0.065993
  H     -11.170076    -19.514813      2.747924
  H      -8.359735    -18.207146      1.603670
  H     -14.422156    -13.679138      2.289889
  H      -4.103464     -0.042676     -4.928775
  H      -8.954507      0.894108      2.375043
  H      -6.530470     -1.364337     -5.076737
  H      -6.710357     -1.601202      2.174764
  H      -6.599942      3.009690      1.225681
  H      -5.224491     -3.021149     -2.456278



204
c4 Isomer of 1
  Pt      7.667827      1.057344      2.187938
  C       6.914421     -4.387733      1.900549
  C       6.873739     -5.736367      1.572898
  C       7.385242     -6.210815      0.353591
  C       7.932177     -5.265264     -0.529670
  C       7.974555     -3.914676     -0.209969
  C       7.471252     -3.442557      1.017450
  C       7.532262     -2.058800      1.361370
  C       7.581717     -0.871085      1.668832
  C       5.758895      1.230236      1.620852
  C       4.588362      1.328973      1.263981
  C       1.384818      0.413167     -0.430809
  C       2.702286      0.366717      0.002666
  C       3.232051      1.380665      0.823814
  C       2.376612      2.437298      1.187881
  H       8.389998     -3.197904     -0.921596
  H       8.308057     -5.594218     -1.501719
  H       6.458922     -6.445701      2.293144
  H       6.517943     -4.044808      2.858447
  C       0.529352      1.467027     -0.067951
  C       1.059195      2.476138      0.752531
  H       2.764197      3.242053      1.817396
  H       3.345395     -0.469176     -0.280464
  H       0.999155     -0.405724     -1.043150
  H       0.430571      3.324647      1.034887
  P       7.420921      3.307360      2.694568
  P       9.853118      0.508129      2.742042
  C       6.087013      3.599066      3.909755
  C       6.917049      4.297559      1.242281
  C       8.783103      4.328859      3.384615
  C      10.784072     -0.162914      1.318241
  H      11.780840     -0.512296      1.626709
  H      10.203567     -0.993184      0.892734
  C      11.042762      1.730970      3.421885
  H      10.666388      2.136982      4.370931
  H      11.182029      2.560136      2.714502
  C       9.941562     -0.826411      3.987922
  H       9.505595     -0.472990      4.933509
  H       9.343298     -1.673232      3.623048
  H      -9.919998      0.349072     -5.628610
  H      -8.961323      4.696181     -5.203369
  H      -9.979801     -0.786902     -4.256384
  C     -10.439466      0.112645     -4.688776
  H     -10.727769      3.128981     -5.247800
  C      -8.610435      5.097715     -4.242806
  H      -6.486032      5.895852     -2.333899
  H      -9.478387      5.250047     -3.586641
  H     -11.244285      3.699314     -3.635618
  C     -11.192216      2.825041     -4.299331
  H      -6.369593     -2.705096     -0.713088
  C      -2.562352      1.065180     -2.228344
  C      -7.286808     -3.280255     -0.856195
  H      -2.823825      0.682925     -3.217253
  C      -1.245205      1.021852     -1.791445
  P     -10.211601      1.488836     -3.507793
  H      -0.478518      0.619318     -2.457830
  H      -6.490843     -5.046427      0.060512
  C      -7.358640     -4.599465     -0.430873
  Pt     -7.993345      1.759257     -2.885005
  C      -4.932403      1.660463     -1.867388
  C      -6.097645      1.696822     -2.253040
  P      -7.423596      3.933238     -3.462250
  C      -3.579279      1.604320     -1.417073
  C      -8.193511     -0.135075     -2.279932
  C      -0.874057      1.512307     -0.528286
  C      -6.846129      4.903466     -2.023410
  C      -8.310036     -1.300483     -1.912037
  C      -8.389640     -2.654351     -1.468726
  C      -8.529525     -5.358676     -0.591261
  C      -3.210707      2.090862     -0.148059
  C      -1.891090      2.045075      0.281303
  C      -9.563598     -3.413988     -1.629469
  C      -9.628960     -4.732159     -1.200167
  C      -6.015593      4.002315     -4.625809
  H      -1.645469      2.405350      1.283407
  H      -3.984602      2.494178      0.508474
  C     -11.278489      1.034488     -2.094138
  H     -10.431408     -2.956869     -2.111313
  H     -10.546221     -5.302448     -1.367240
  H      -6.038790      4.339245     -1.536304
  H     -10.828164      0.162611     -1.599387
  H      -5.188911      3.420708     -4.194065
  H      -5.698056      5.040732     -4.804163
  H     -12.302012      0.800806     -2.425443
  H     -11.465082    -11.956808      0.724057
  H       9.419522    -13.879826     -4.182842
  C     -12.036190    -12.782436      1.170957
  H     -12.130462    -13.583145      0.423109
  H       9.231735    -12.566490     -2.993154
  C       9.781981    -13.490163     -3.220626
  H       6.967512    -17.378359     -4.326846
  C     -12.269135    -14.641832      3.301585
  H      10.258623    -16.481954     -3.348621
  H     -11.862813    -15.087402      4.220763
  H      10.475530    -16.899624     -1.623456
  C       7.473637    -17.915914     -3.512363
  P     -11.094303    -13.409210      2.607478
  H       8.555981    -17.759844     -3.615309
  H       4.575794    -17.399193     -2.639475
  C      10.537815    -16.086737     -2.361655
  C      -9.962160    -17.308814      2.116993
  P       9.418706    -14.702046     -1.900908
  P      -8.735676    -16.124131      2.792714
  H     -12.452996    -15.441797      2.570041
  C      -8.895903    -16.351404      4.605223
  C      -7.166720    -16.987747      2.442090
  Pt     -8.885474    -13.916636      2.092820
  C       5.171417    -17.903980     -1.866528
  Pt      7.136975    -14.978844     -1.551236
  P       6.876661    -17.255434     -1.908206
  C       6.254718     -9.822235      0.095982
  C       6.284659     -8.470995      0.411616
  H       5.409312    -10.440299      0.405138
  C       7.212251    -13.016392     -1.181574
  C       7.273445    -11.813600     -0.943067
  C       7.299531    -10.420865     -0.634239
  H     -10.810062     -9.006887      1.200776
  H       5.444497     -8.033827      0.957053
  C      -9.872745     -8.620877      0.792497
  C       7.351891     -7.648558      0.013558
  C      -8.846471    -12.010668      1.493970
  C      -9.795904     -7.299654      0.374331
  C       8.367560     -9.596824     -1.036349
  C      -8.828118    -10.835739      1.138520
  C       8.389848     -8.245435     -0.720337
  H     -10.673773     -6.656334      0.474481
  C       5.182091    -14.877476     -1.175158
  C      -8.756722     -9.475558      0.713095
  C      -6.961303    -14.020937      1.584714
  C      -8.604287     -6.764054     -0.141185
  C     -11.208596    -12.056969      3.832551
  C       3.982213    -14.792630     -0.933671
  C      10.262809    -14.017960     -0.430389
  H      -4.708397    -14.959500     -1.022140
  H       9.195250    -10.036510     -1.598393
  C      -3.958737    -14.650867     -0.290713
  C      -5.772588    -14.072664      1.285450
  C       2.105978    -13.624995      0.164732
  H       9.247153     -7.640804     -1.027072
  H       2.812347    -12.881899      0.540384
  C       7.715216    -18.325084     -0.676956
  C      -7.490034     -7.616677     -0.215949
  C      -7.560502     -8.939818      0.197948
  H      -2.312739    -15.111933     -1.584302
  C      -2.608080    -14.742174     -0.598961
  C       2.592125    -14.677255     -0.635011
  H       4.715045    -17.662681     -0.897125
  C       0.755034    -13.518185      0.465002
  H       0.409895    -12.672520      1.065246
  C      -4.387804    -14.148719      0.953030
  H       9.735773    -13.101433     -0.130350
  C      -0.180390    -14.450375     -0.015004
  C      -1.617243    -14.339167      0.312146
  C       1.655037    -15.609366     -1.120177
  C       0.305077    -15.496078     -0.817258
  H     -10.609659    -11.212965      3.461755
  H      -6.553191     -7.240503     -0.634068
  H      -6.685694     -9.588773      0.119048
  C      -3.396587    -13.735000      1.864261
  C      -2.048046    -13.829820      1.548595
  H       2.005446    -16.439126     -1.738652
  H      -0.388802    -16.253471     -1.190306
  H     -10.780617    -12.391941      4.788516
  H       8.795592    -18.123601     -0.667353
  H      11.319497    -13.798658     -0.645941
  H       7.544990    -19.391261     -0.894800
  H      -3.705000    -13.341749      2.835281
  H      -1.307182    -13.524178      2.291079
  H      -7.198468    -18.016469      2.832000
  H      -6.991737    -16.999066      1.357479
  H     -10.980856    -17.010310      2.397451
  H      -9.890524    -17.310103      1.019209
  H      -8.108245    -15.768799      5.104663
  H      -9.868732    -15.978589      4.954339
  H       9.120188      3.915628      4.345393
  H       9.633789      4.345441      2.688913
  H       7.721641      4.279563      0.492223
  H       6.024641      3.827974      0.805497
  H       5.908387      4.675201      4.056776
  H       5.177002      3.107625      3.538257
  H       6.362433      3.140094      4.870307
  H       6.701567      5.338999      1.526361
  H       8.438222      5.361759      3.546679
  H      10.887836      0.618784      0.552008
  H      12.017705      1.253523      3.605771
  H      10.981878     -1.141596      4.159315
  H      10.861254    -13.285337     -3.289812
  H      11.580580    -15.736702     -2.411433
  H       7.315977    -18.090191      0.320651
  H       7.255183    -18.991516     -3.602034
  H       5.169789    -18.992501     -2.034784
  H      10.197644    -14.741303      0.395458
  H     -13.037475    -12.439297      1.472126
  H     -13.230939    -14.163088      3.541805
  H      -9.770423    -18.326519      2.490723
  H      -8.792359    -17.411538      4.881876
  H      -6.336514    -16.430481      2.894916
  H     -12.252752    -11.745830      3.987820
  H     -11.506240     -0.062796     -4.895094
  H      -8.127548      6.070646     -4.422981
  H     -12.215470      2.474869     -4.504615
  H      -7.672504      5.018094     -1.307009
  H      -6.306973      3.539961     -5.580002
  H     -11.305383      1.866052     -1.374441







196
t4 Isomer of 2
  Pt      7.357946     -1.761883     -0.161852
  C       7.262038     -4.315077     -1.528491
  C       7.325834     -5.676302     -1.760928
  C       8.337473     -6.445391     -1.164928
  C       9.301538     -5.743913     -0.428694
  C       9.166104     -4.368551     -0.242592
  N       8.136608     -3.666826     -0.739142
  C       6.180602     -0.248708      0.229920
  C       5.187100      0.449521      0.417387
  C       2.131175      1.827562      2.091822
  C       3.464576      1.501132      1.872635
  C       3.894626      1.032750      0.616619
  C       2.954510      1.008472     -0.431435
  H      10.157916     -6.250772      0.020778
  H       6.540279     -6.137877     -2.360629
  H       6.452938     -3.713818     -1.949215
  C       1.171383      1.706416      1.072249
  C       1.626271      1.337527     -0.205049
  H       3.266955      0.672045     -1.422350
  H       4.183668      1.584793      2.690555
  H       1.827927      2.175516      3.081907
  H       0.912314      1.242148     -1.026549
  P       8.037649     -0.568136     -2.051508
  P       6.712184     -2.445412      1.987020
  C       8.846526      0.984056     -1.558193
  C       9.245317     -1.401829     -3.136369
  C       6.684708     -0.065689     -3.159648
  C       7.378920     -4.031680      2.611434
  H       7.066106     -4.860992      1.960725
  H       8.477205     -3.996560      2.641447
  C       7.237696     -1.235282      3.239817
  H       6.796914     -0.260103      2.991656
  H       8.332328     -1.131813      3.223383
  C       4.914007     -2.625833      2.219864
  H       4.423379     -1.680694      1.948144
  H       4.531660     -3.421040      1.563674
  H      -3.439511     -1.320737      1.797026
  H      -7.275999      0.709353      5.330449
  H      -4.063547     -2.869612      2.428701
  C      -3.890492     -2.282386      1.515483
  H      -5.947950     -0.985569     -1.489699
  C      -7.390433      1.523080      4.600420
  H     -10.496207      0.111826      2.789476
  H      -6.393398      1.891212      4.320840
  H      -4.598106     -0.167776     -0.658963
  C      -5.041033     -1.145952     -0.889110
  C      -2.187686      1.246514      2.737678
  C      -8.076674     -3.120597      3.312246
  H      -2.574754      0.847767      3.678257
  C      -0.817488      1.368513      2.552105
  P      -5.478862     -1.969103      0.675980
  H      -0.146795      1.044207      3.350807
  H      -8.186676     -5.003960      4.310931
  C      -8.434375     -4.455576      3.400494
  Pt     -6.991572     -0.716953      1.971480
  C      -4.458942      1.172718      1.808873
  C      -5.538061      0.589017      1.864349
  P      -8.222263      0.907728      3.104140
  C      -3.087329      1.570528      1.703490
  C      -0.281627      1.819957      1.334250
  C      -9.889617      0.414651      3.655100
  N      -8.305068     -2.379490      2.214600
  C      -9.061517     -5.084616      2.313457
  C      -2.559977      2.129140      0.523893
  C      -1.186513      2.247749      0.347278
  C      -9.042023     -2.923721      1.235487
  C      -9.440879     -4.257165      1.248406
  C      -8.483314      2.376080      2.063549
  H      -0.808221      2.670093     -0.586612
  H      -3.238350      2.444726     -0.271894
  C      -5.988023     -3.643889      0.129946
  H      -9.267511     -2.282516      0.380141
  H      -9.971126     -4.652472      0.379662
  H     -10.387817      1.256958      4.159044
  H      -6.865884     -3.579340     -0.527757
  H      -7.504523      2.769211      1.755145
  H      -9.035239      3.147707      2.621433
  H      -6.238311     -4.270878      0.998204
  H      -7.629368    -12.760751     -1.914457
  H       5.578529    -14.902945     -3.255018
  C      -8.070488    -11.785873     -2.163202
  H      -9.165122    -11.887989     -2.139894
  H       6.453412    -13.716155     -4.265255
  C       6.573315    -14.530168     -3.536461
  H       5.420598     -8.737070      0.067402
  C      -8.205198     -8.987340     -1.542756
  H       9.678932    -13.112827     -1.730141
  H      -7.887601     -8.156306     -0.896585
  H       9.005940    -12.573239     -3.296737
  C       5.169984     -9.364397      0.935328
  P      -7.536146    -10.572292     -0.917536
  H       6.047568     -9.429101      1.593382
  H       3.508902    -11.251581      2.524826
  C       9.071793    -13.417230     -2.594815
  C      -9.660914    -13.980778      2.655114
  P       7.406019    -13.912994     -2.041463
  P      -8.837328    -12.432447      3.136255
  H      -7.842835     -8.802699     -2.565404
  C     -10.029488    -11.588307      4.230361
  C      -7.477873    -12.940998      4.233454
  Pt     -8.168918    -11.247732      1.237456
  C       4.223128    -11.862920      1.953087
  Pt      6.174474    -12.290030     -0.907519
  P       4.661250    -11.039049      0.388454
  C       7.263137     -9.885604     -2.245605
  C       7.622581     -8.550975     -2.332330
  H       6.725295    -10.374095     -3.061386
  N       7.488488    -10.627634     -1.147965
  H     -10.708114     -9.199011      0.728051
  H       7.377273     -8.001846     -3.242968
  C      -9.977406     -8.641743      1.318558
  C       8.248413     -7.923307     -1.243752
  C     -10.114143     -7.266343      1.503491
  C       8.224170    -10.084832     -0.167087
  C       8.624667     -8.751895     -0.178465
  H     -10.972724     -6.761168      1.056324
  C       4.721477    -13.596763     -0.801302
  N      -8.945262     -9.341488      1.812445
  C      -6.994488    -12.762687      0.844582
  C      -9.148678     -6.562712      2.235803
  C      -5.739221    -10.394553     -1.161788
  C       3.642939    -14.181294     -0.743340
  C       7.670864    -15.380775     -1.001002
  H      -4.080429    -13.683533      2.492544
  H       8.447190    -10.726795      0.688336
  C      -3.768693    -14.020209      1.501495
  C      -6.001864    -13.461421      0.654380
  C       1.371208    -14.256210     -1.670935
  H       9.153703     -8.357838      0.691580
  H       1.757499    -13.856930     -2.611610
  C       3.073048    -10.725747     -0.451344
  C      -8.133688     -7.329634      2.828859
  C      -8.068697     -8.691005      2.597688
  H      -1.725998    -14.253393      2.095072
  C      -2.440580    -14.349103      1.274155
  C       2.271652    -14.580079     -0.637386
  H       3.780442    -12.841079      1.722413
  C       0.001183    -14.379014     -1.484584
  H      -0.670161    -14.054747     -2.282757
  C      -4.709614    -14.044836      0.454160
  H       8.240682    -15.107867     -0.101496
  C      -0.533715    -14.831061     -0.266522
  C      -1.986579    -14.718047     -0.003447
  C       1.745287    -15.139419      0.542307
  C       0.371992    -15.258762      0.719734
  H      -5.247956    -11.339289     -0.889752
  H      -7.346597     -6.866157      3.425068
  H      -7.256857     -9.290328      3.015896
  C      -4.280446    -14.513427     -0.802079
  C      -2.947129    -14.839564     -1.022262
  H       2.424298    -15.454900      1.337593
  H      -0.005525    -15.681578      1.653721
  H      -5.352103     -9.597463     -0.510705
  H       2.622328    -11.687397     -0.733305
  H       6.693137    -15.775149     -0.690812
  H       3.246225    -10.138205     -1.364332
  H      -5.000136    -14.597343     -1.619444
  H      -2.644551    -15.187545     -2.012544
  H     -10.546556    -13.760407      2.042460
  H      -8.961400    -14.581883      2.056745
  H     -10.933194    -11.318377      3.665056
  H      -9.586845    -10.672478      4.646971
  H       6.210330     -0.952414     -3.603507
  H       7.067151      0.578428     -3.966106
  H      10.145416     -1.667125     -2.563173
  H       8.812411     -2.319628     -3.558832
  H       9.727118      0.767636     -0.936881
  H       8.137121      1.579153     -0.965543
  H       9.160460      1.551171     -2.447350
  H       9.538531     -0.736925     -3.963233
  H       5.935232      0.483530     -2.572151
  H       7.010443     -4.219772      3.631259
  H       6.916657     -1.550750      4.243913
  H       4.686809     -2.876003      3.267209
  H      -7.755047    -11.474039     -3.170211
  H       7.158753    -15.342173     -3.993271
  H      -9.303696     -9.021508     -1.565870
  H       4.348035     -8.890110      1.492871
  H       9.570828    -14.258910     -3.098975
  H      -9.969187    -14.543912      3.548773
  H     -10.319252    -12.249628      5.061282
  H       5.129888    -12.023365      2.553898
  H      -5.518078    -10.148282     -2.211353
  H       8.222770    -16.151836     -1.559700
  H       2.389246    -10.176000      0.213180
  H      -3.206978     -2.832483      0.850949
  H      -7.973275      2.338172      5.055028
  H      -4.327110     -1.757653     -1.460838
  H      -9.826177     -0.429851      4.356622
  H      -9.051860      2.104065      1.162971
  H      -5.166376     -4.118463     -0.427799
  H       9.895526     -3.812979      0.351098
  H      -7.537733     -2.630960      4.126589
  H      -6.743854    -13.508323      3.643567
  H      -7.859978    -13.569129      5.052529
  H      -6.984706    -12.056184      4.660265



196
ct3 Isomer of 2
  Pt      6.620075     -2.729905     -0.349271
  C       7.054543     -5.193904     -1.811871
  C       7.374684     -6.514241     -2.067184
  C       8.487472     -7.101766     -1.444712
  C       9.288988     -6.251874     -0.670768
  C       8.897312     -4.929926     -0.463851
  N       7.767766     -4.418487     -0.976628
  C       5.185155     -1.474035      0.092583
  C       4.105512     -0.937982      0.328756
  C       1.059829      0.418129      2.053049
  C       2.395101      0.149081      1.775135
  C       2.764972     -0.505471      0.585827
  C       1.746159     -0.826579     -0.332492
  H      10.209157     -6.605854     -0.201798
  H       6.704401     -7.096734     -2.700730
  H       6.161610     -4.741040     -2.247561
  C       0.037068      0.054225      1.160668
  C       0.416410     -0.552466     -0.048445
  H       2.009892     -1.326428     -1.266987
  H       3.166646      0.442600      2.489826
  H       0.807157      0.934179      2.982392
  H      -0.350687     -0.854105     -0.765055
  P       7.075173     -1.367575     -2.191650
  P       6.082389     -3.620628      1.754021
  C       7.636603      0.270750     -1.636782
  C       8.379393     -1.952921     -3.324837
  C       5.640660     -1.036565     -3.261557
  C       7.037662     -5.069378      2.338326
  H       6.915490     -5.914466      1.645103
  H       8.105728     -4.817770      2.408342
  C       6.322828     -2.391291      3.073905
  H       5.704521     -1.511189      2.851272
  H       7.375869     -2.077035      3.100125
  C       4.350526     -4.165468      1.912055
  H       3.689827     -3.329777      1.642386
  H       4.162774     -5.000384      1.221652
  C     -12.078322      2.032685      2.581046
  C      -7.425024      3.794646      1.767445
  C      -3.215203      0.235837      3.104992
  C      -8.329969     -1.989951      3.811191
  C      -1.864810      0.112356      2.801760
  P     -10.994111      0.993905      3.620509
  H      -7.813821     -3.946776      4.505878
  C      -8.165556     -3.358805      3.656463
  Pt     -8.701228      0.913216      3.074294
  C      -5.553244      0.633800      2.401621
  P      -8.177529      3.123493      3.281753
  C      -4.159193      0.514239      2.098720
  C      -1.393426      0.254875      1.485986
  C      -6.959970      3.379462      4.609153
  N      -8.769113     -1.203647      2.820117
  C      -8.459193     -3.959444      2.425450
  C      -3.687502      0.678163      0.782336
  C      -2.336094      0.551370      0.487001
  C      -9.068483     -1.762220      1.641334
  C      -8.938170     -3.125936      1.407197
  C      -9.475408      4.349371      3.658407
  H      -2.002917      0.710189     -0.540987
  H      -4.397210      0.916645     -0.012239
  C     -11.824759     -0.634199      3.513685
  H      -9.403272     -1.087236      0.851141
  H      -9.171987     -3.515263      0.414709
  H     -11.337072     -1.359063      4.180551
  H     -11.784263     -1.017827      2.484561
  H      -6.102897    -11.408324     -2.012422
  H       6.405231    -15.715171     -3.362059
  C      -6.453278    -10.392883     -2.243657
  H      -7.550336    -10.414059     -2.315515
  H       7.252667    -14.533382     -4.400752
  C       7.391443    -15.327953     -3.654258
  H       6.126129     -9.485683     -0.059462
  C      -6.446393     -7.623257     -1.473628
  H      10.467178    -13.799112     -1.887473
  H      -6.123070     -6.853974     -0.757501
  H       9.779532    -13.308276     -3.463116
  C       5.889343    -10.131092      0.798437
  P      -5.939873     -9.283115     -0.896305
  H       6.764582    -10.182185      1.460553
  H       4.258677    -12.033240      2.359994
  C       9.866471    -14.136076     -2.744389
  C      -8.496217    -12.654465      2.503720
  P       8.214679    -14.659930     -2.176310
  P      -7.601420    -11.158470      3.022262
  H      -5.996124     -7.407659     -2.454322
  C      -8.780192    -10.255486      4.084536
  C      -6.312983    -11.749416      4.163053
  Pt     -6.776848     -9.995899      1.171271
  C       4.975922    -12.641871      1.789202
  Pt      6.954621    -13.045182     -1.066423
  P       5.415945    -11.810046      0.229194
  C       7.928015    -10.663334     -2.490598
  C       8.128552     -9.298475     -2.607593
  H       7.466231    -11.232476     -3.300712
  N       8.206606    -11.342688     -1.364310
  H      -9.346193     -8.184833      0.583138
  H       7.836138     -8.804673     -3.535811
  C      -8.704729     -7.540642      1.189326
  C       8.641222     -8.574382     -1.519189
  C      -9.043961     -6.210093      1.418174
  C       8.871772    -10.698139     -0.395420
  C       9.113117     -9.327558     -0.436420
  H      -9.970345     -5.821448      0.991098
  C       5.511893    -14.360983     -0.943419
  N      -7.586407     -8.096553      1.678555
  C      -5.719803    -11.600944      0.800690
  C      -8.206118     -5.401720      2.197032
  C      -4.121074     -9.238531     -0.984783
  C       4.409364    -14.899818     -0.885621
  C       8.515757    -16.098391     -1.105358
  H      -2.935031    -12.906805      2.403734
  H       9.153601    -11.287773      0.480158
  C      -2.733478    -13.366393      1.434009
  C      -4.854268    -12.451258      0.609722
  C       2.140995    -14.789310     -1.812433
  H       9.576007     -8.852805      0.431058
  H       2.561592    -14.527080     -2.785771
  C       3.833129    -11.497296     -0.620983
  C      -7.066469     -6.011414      2.740346
  C      -6.794984     -7.339957      2.458211
  H      -0.759499    -13.969076      1.998058
  C      -1.508469    -13.974216      1.202550
  C       3.005708    -15.154507     -0.762027
  H       4.535772    -13.620182      1.556947
  C       0.773838    -14.676782     -1.599182
  H       0.142532    -14.312262     -2.412374
  C      -3.698578    -13.272870      0.413176
  H       9.079248    -15.792413     -0.212536
  C       0.207681    -14.927724     -0.338244
  C      -1.185698    -14.516933     -0.052995
  C       2.426479    -15.545611      0.460111
  C       1.056216    -15.431444      0.662957
  H      -3.733581    -10.231544     -0.717781
  H      -6.359312     -5.445757      3.349722
  H      -5.896838     -7.823564      2.847883
  C      -3.418473    -13.902589     -0.814258
  C      -2.187507    -14.508619     -1.038846
  H       3.067361    -15.901704      1.270038
  H       0.640959    -15.718299      1.631924
  H      -3.730279     -8.503478     -0.266539
  H       3.380386    -12.454453     -0.913427
  H       7.548384    -16.510288     -0.785562
  H       4.013108    -10.902269     -1.527910
  H      -4.169305    -13.892488     -1.607907
  H      -1.997874    -14.975107     -2.008182
  H      -9.346779    -12.382127      1.862792
  H      -7.811746    -13.290522      1.924091
  H      -9.650803     -9.935525      3.494058
  H      -8.300201     -9.366568      4.517740
  H       5.297287     -1.967873     -3.733687
  H       5.905852     -0.310550     -4.044988
  H       9.317712     -2.106864     -2.772313
  H       8.084223     -2.904336     -3.790261
  H       8.555329      0.170274     -1.041530
  H       6.855712      0.716586     -1.004589
  H       7.832672      0.922180     -2.501611
  H       8.556141     -1.212471     -4.120077
  H       4.827004     -0.632110     -2.643179
  H       6.687853     -5.370151      3.337435
  H       6.043280     -2.810708      4.051753
  H       4.140215     -4.488060      2.942910
  H      -6.033504    -10.057665     -3.203868
  H       7.992469    -16.137623     -4.094830
  H      -7.539920     -7.576267     -1.576164
  H       5.052226     -9.687094      1.358402
  H      10.383905    -14.975999     -3.232719
  H      -8.865408    -13.204287      3.382389
  H      -9.130229    -10.902638      4.903230
  H       5.882166    -12.800074      2.391427
  H      -3.792428     -8.966667     -1.999192
  H       9.085732    -16.867524     -1.648459
  H       3.144144    -10.952323      0.042178
  H     -12.880091     -0.534493      3.809111
  H       9.494403     -4.265444      0.165336
  H      -8.086712     -1.497464      4.754562
  H      -5.592879    -12.354001      3.593531
  H      -6.757414    -12.358367      4.964966
  H      -5.784805    -10.895596      4.610842
  C     -11.371182      1.494570      5.337656
  H     -10.869638      0.810125      6.035896
  H     -12.456383      1.457820      5.516212
  H     -11.016203      2.512738      5.543377
  H      -6.076134      2.760357      4.407121
  H      -7.391617      3.078830      5.574512
  H      -6.675070      4.440948      4.656391
  H     -10.193691      4.426353      2.830214
  H      -9.000504      5.333597      3.789594
  H     -10.009325      4.101963      4.585427
  H      -8.142060      3.725774      0.936757
  H      -6.531953      3.207709      1.516812
  H      -7.153455      4.849162      1.923875
  H     -11.985180      1.725943      1.529007
  H     -11.802355      3.091793      2.660247
  H     -13.126577      1.918391      2.896682
  C      -6.750364      0.749968      2.650223
  H      -1.162708     -0.131724      3.602195
  H      -3.553783      0.106198      4.134995



196
ctct Isomer of 2
  Pt      4.192013     -5.253875     -0.850538
  C       5.702423     -7.315428     -2.428989
  C       6.533692     -8.401224     -2.655770
  C       7.524306     -8.730623     -1.720179
  C       7.679505     -7.855477     -0.635931
  C       6.804346     -6.789278     -0.478239
  N       5.800420     -6.544706     -1.334481
  C       2.627814     -4.160100     -0.412637
  C       1.615363     -3.521886     -0.137888
  C      -0.925308     -1.596863      1.829719
  C       0.242207     -2.270350      1.492592
  C       0.425901     -2.803030      0.201552
  C      -0.606016     -2.611436     -0.737717
  H       8.465710     -8.001809      0.106851
  H       6.354846     -9.021253     -3.535918
  H       4.895736     -7.073496     -3.124816
  C      -1.966091     -1.418549      0.901494
  C      -1.770132     -1.933944     -0.392495
  H      -0.484203     -3.002010     -1.750296
  H       1.037916     -2.378293      2.233224
  H      -1.016842     -1.171222      2.831086
  H      -2.550930     -1.812824     -1.147828
  P       5.105771     -3.313317     -1.779962
  P       3.009307     -6.986022      0.198648
  C       5.265653     -1.978425     -0.554564
  C       6.768456     -3.476105     -2.513959
  C       4.080791     -2.615600     -3.112090
  C       3.849706     -8.600487      0.347769
  H       4.120652     -8.990111     -0.643633
  H       4.762355     -8.498207      0.951371
  C       2.531891     -6.584488      1.909919
  H       1.959562     -5.646685      1.904287
  H       3.432581     -6.441166      2.523662
  C       1.442334     -7.375457     -0.645701
  H       0.840107     -6.457333     -0.700073
  H       1.650001     -7.717683     -1.669142
  C     -13.288520      2.763208      2.423425
  C      -8.937151      4.412175      1.392552
  C      -4.932187     -0.224296      2.940664
  C      -9.760745     -1.050349      4.317303
  C      -3.728950     -0.819653      2.587119
  P     -12.277213      1.969050      3.721365
  H      -9.028838     -2.831800      5.246470
  C      -9.257756     -2.343850      4.297816
  Pt     -9.989330      1.764214      3.203587
  C      -6.965792      1.034906      2.352037
  P      -9.404420      3.960858      3.091246
  C      -5.695595      0.484277      1.993066
  C      -3.226348     -0.738276      1.276740
  C      -7.952340      4.322720      4.124284
  N     -10.045147     -0.373291      3.198087
  C      -9.027276     -2.977011      3.069171
  C      -5.182112      0.592329      0.687399
  C      -3.977388     -0.006973      0.341150
  C      -9.914144     -0.996530      2.020198
  C      -9.423056     -2.289034      1.914991
  C     -10.586385      5.258646      3.583638
  H      -3.601635      0.121341     -0.676575
  H      -5.740720      1.158514     -0.060673
  C     -13.102036      0.349410      3.920764
  H     -10.156828     -0.416315      1.128370
  H      -9.281149     -2.712117      0.919660
  H     -12.659829     -0.202193      4.762736
  H     -12.989534     -0.251601      3.007229
  H      -2.717010     -7.334036     -0.658181
  H      12.427317    -15.190429     -0.244717
  C      -3.289113     -6.396088     -0.663103
  H      -4.190423     -6.539063     -1.276006
  H      12.235212    -16.780680     -1.022735
  C      12.542675    -15.739973     -1.189810
  H      10.768946    -18.175687     -1.747764
  C      -4.604389     -4.379960      0.901201
  H      11.458338    -15.341107     -4.878296
  H      -4.874845     -3.991095      1.893036
  H      11.669431    -16.869922     -3.986198
  C       9.833890    -18.241917     -2.318538
  P      -3.764708     -5.994948      1.048768
  H      10.055486    -18.177669     -3.392431
  H       6.918761    -18.366980     -2.747680
  C      11.967589    -15.814626     -4.026923
  C      -6.020712    -11.002286      1.798170
  P      11.520838    -14.949860     -2.481929
  P      -5.862107     -9.668645      3.025133
  H      -3.933976     -3.653365      0.417679
  C      -7.525760     -9.506156      3.757076
  C      -4.839192    -10.367957      4.357979
  Pt     -4.947336     -7.727402      2.097767
  C       7.198745    -17.309158     -2.862364
  Pt      9.235140    -14.745734     -1.953934
  P       8.651502    -16.942219     -1.832102
  C       8.999272    -11.933822     -3.072558
  C       8.495886    -10.640516     -3.053365
  H       9.132644    -12.466620     -4.016499
  N       9.290025    -12.608207     -1.953366
  H      -7.637475     -6.859864      0.862212
  H       8.262072    -10.154846     -4.001978
  C      -7.559084     -6.191923      1.723055
  C       8.271065    -10.004742     -1.824989
  C      -8.434329     -5.125676      1.879863
  C       9.164838    -11.982339     -0.776247
  C       8.673188    -10.690016     -0.671370
  H      -9.219217     -4.978689      1.135791
  C       7.327937    -14.409019     -1.430954
  N      -6.556545     -6.437054      2.580794
  C      -3.382690     -8.820819      1.660542
  C      -8.280751     -4.251264      2.964916
  C      -2.196756     -5.606570      1.891820
  C       6.211768    -14.014362     -1.104033
  C      12.342834    -13.329999     -2.690929
  H      -0.272026     -9.976999      2.995151
  H       9.412894    -12.560196      0.115655
  C      -0.150057    -10.368614      1.982996
  C      -2.372811     -9.461871      1.382964
  C       4.177128    -12.757075     -1.693847
  H       8.536103    -10.264976      0.323789
  H       4.545227    -12.675416     -2.718713
  C       8.185715    -17.386148     -0.131033
  C      -7.291799     -4.581292      3.902007
  C      -6.460202     -5.667012      3.675908
  H       1.795938    -11.164245      2.393508
  C       1.014809    -11.045030      1.638204
  C       4.941578    -13.463470     -0.745501
  H       6.366611    -16.661524     -2.556209
  C       2.973654    -12.161972     -1.340636
  H       2.417942    -11.605894     -2.099895
  C      -1.182514    -10.179473      1.043806
  H      11.894105    -12.780471     -3.530752
  C       2.471796    -12.241467     -0.029866
  C       1.211021    -11.561869      0.344810
  C       4.428961    -13.569543      0.560687
  C       3.223997    -12.970514      0.906580
  H      -1.594900     -6.524996      1.945268
  H      -7.114488     -3.961692      4.782781
  H      -5.654596     -5.909449      4.372810
  C      -0.998492    -10.713490     -0.246618
  C       0.169749    -11.385926     -0.583303
  H       4.988386    -14.133984      1.309458
  H       2.848927    -13.097355      1.924743
  H      -2.403339     -5.264728      2.915605
  H       7.387767    -16.710721      0.206084
  H      12.236449    -12.727195     -1.777846
  H       9.052155    -17.275511      0.536594
  H      -1.794593    -10.607527     -0.987120
  H       0.261374    -11.812693     -1.584180
  H      -6.705818    -10.694915      0.995328
  H      -5.031821    -11.197986      1.361190
  H      -8.243854     -9.165560      2.997426
  H      -7.508117     -8.776604      4.579641
  H       4.010729     -3.329891     -3.944490
  H       4.516206     -1.673699     -3.477556
  H       7.487604     -3.815664     -1.754851
  H       6.749915     -4.206609     -3.335655
  H       5.951991     -2.284709      0.247649
  H       4.277305     -1.782592     -0.116402
  H       5.650455     -1.063409     -1.029236
  H       7.106450     -2.506268     -2.909272
  H       3.071015     -2.429474     -2.720162
  H       3.179496     -9.327032      0.831646
  H       1.926518     -7.398596      2.336043
  H       0.894797     -8.163083     -0.104921
  H      -2.683950     -5.582067     -1.089689
  H      13.603364    -15.728007     -1.483385
  H      -5.517301     -4.481278      0.297826
  H       9.378510    -19.224067     -2.120295
  H      13.055288    -15.764300     -4.189328
  H      -6.406458    -11.917620      2.271450
  H      -7.864411    -10.476377      4.150897
  H       7.433222    -17.110273     -3.917960
  H      -1.649337     -4.819016      1.350812
  H      13.413383    -13.475953     -2.899975
  H       7.835044    -18.428419     -0.096370
  H     -14.174003      0.495622      4.122466
  H       6.883956     -6.120861      0.382131
  H      -9.899052     -0.519682      5.261734
  H      -3.828856    -10.553748      3.967319
  H      -5.275226    -11.310192      4.721838
  H      -4.770290     -9.654566      5.191248
  C     -12.735043      2.830485      5.264992
  H     -12.233856      2.353626      6.119273
  H     -13.824205      2.781361      5.417890
  H     -12.434804      3.885361      5.230040
  H      -7.120057      3.676200      3.816275
  H      -8.187902      4.119589      5.178822
  H      -7.671991      5.380949      4.014219
  H     -11.521138      5.196800      3.011941
  H     -10.129881      6.241554      3.391757
  H     -10.808790      5.187872      4.656973
  H      -9.803118      4.304821      0.723765
  H      -8.139273      3.737802      1.053132
  H      -8.585901      5.454386      1.362663
  H     -13.167104      2.215039      1.478263
  H     -12.977890      3.803591      2.260235
  H     -14.351395      2.752732      2.709053
  C      -8.081909      1.428388      2.680567
  H      -3.174054     -1.377534      3.345654
  H      -5.300964     -0.307552      3.965158



196
ct:tc Isomer of 2
  Pt      8.161048     -1.280368     -0.743535
  C       7.742137     -3.932843     -2.148263
  C       7.600441     -5.303747     -2.312443
  C       7.925062     -6.168464     -1.258895
  C       8.417571     -5.582877     -0.085147
  C       8.538439     -4.202590     -0.003353
  N       8.201684     -3.390891     -1.013534
  C       6.210888     -1.486524     -0.328307
  C       5.007779     -1.562941     -0.092030
  C       1.800383     -1.174791      1.797879
  C       3.157111     -1.252753      1.510939
  C       3.608443     -1.561459      0.213166
  C       2.636525     -1.816005     -0.772898
  H       8.718275     -6.187847      0.772027
  H       7.191621     -5.679963     -3.251859
  H       7.457348     -3.238386     -2.940559
  C       0.826779     -1.405883      0.810929
  C       1.280858     -1.738939     -0.476988
  H       2.957289     -2.068801     -1.785731
  H       3.887946     -1.051445      2.297028
  H       1.491876     -0.889468      2.805967
  H       0.556326     -1.953108     -1.266162
  P       7.702012      0.919376     -0.354701
  P      10.435599     -1.097818     -1.344915
  C       9.041716      2.158244     -0.374685
  C       6.508868      1.562750     -1.568410
  C       6.954020      1.193539      1.281906
  C      11.224164     -2.708233     -1.714830
  H      11.239908     -3.342718     -0.817177
  H      10.675227     -3.231926     -2.509795
  C      10.744675     -0.165643     -2.886466
  H      10.407313      0.875161     -2.796102
  H      10.192909     -0.634551     -3.713666
  C      11.597728     -0.388565     -0.127079
  H      11.371047      0.667239      0.065374
  H      11.522254     -0.940101      0.820667
  C     -10.980822      1.777035      2.432185
  C      -6.143862      2.614318      1.090630
  C      -2.474784     -1.385568      2.691293
  C      -7.815580     -2.666770      3.867821
  C      -1.129971     -1.562689      2.389833
  P      -9.972665      0.697012      3.506291
  H      -7.568897     -4.602976      4.742929
  C      -7.902503     -4.051236      3.862327
  Pt     -7.780647      0.165493      2.818395
  C      -4.748242     -0.646476      2.045682
  P      -6.906697      2.268542      2.706200
  C      -3.376710     -0.904037      1.723475
  C      -0.617363     -1.270769      1.113968
  C      -5.594284      2.494425      3.945459
  N      -8.214313     -1.919389      2.830380
  C      -8.414440     -4.711518      2.737547
  C      -2.872133     -0.635303      0.436662
  C      -1.525530     -0.812960      0.143845
  C      -8.726430     -2.531582      1.755778
  C      -8.849797     -3.912808      1.672653
  C      -7.976067      3.726824      2.948496
  H      -1.165836     -0.550228     -0.853279
  H      -3.548766     -0.260479     -0.334009
  C     -11.055835     -0.768561      3.682210
  H      -9.025471     -1.891035      0.923268
  H      -9.243686     -4.353278      0.754672
  H     -10.619890     -1.483095      4.394636
  H     -11.186034     -1.269510      2.712511
  H      -7.215289    -12.521165     -1.351366
  H       6.357957    -15.364705     -2.751583
  C      -7.543598    -11.502792     -1.600974
  H      -8.643239    -11.484890     -1.605067
  H       7.587521    -14.419672     -3.634237
  C       7.351619    -14.901229     -2.674839
  H       4.648425     -8.864327     -3.447130
  C      -7.391754     -8.709746     -0.951299
  H       9.122452    -12.346865     -0.383572
  H      -7.000213     -7.924368     -0.288979
  H       9.312096    -12.528195     -2.152691
  C       3.975604     -9.017951     -2.591309
  P      -6.910089    -10.363183     -0.332468
  H       4.404148     -8.523469     -1.707033
  H       1.566268    -10.294611     -1.352116
  C       9.029651    -13.047884     -1.225724
  C      -9.400656    -13.469935      3.353764
  P       7.314851    -13.660259     -1.346027
  P      -8.388404    -12.014043      3.757525
  H      -6.990225     -8.552061     -1.963757
  C      -9.434163    -11.012550      4.869108
  C      -7.053129    -12.647036      4.819585
  Pt     -7.638757    -10.956203      1.816240
  C       2.447209    -10.860988     -1.014925
  Pt      5.667739    -12.056694     -1.735529
  P       3.753886    -10.810058     -2.283994
  C       7.360499     -9.643370     -2.648451
  C       7.773231     -8.318422     -2.575222
  H       7.401553    -10.191777     -3.592320
  N       6.857514    -10.302636     -1.594454
  H     -10.064691     -8.883561      1.358004
  H       8.159942     -7.838106     -3.476012
  C      -9.293919     -8.299253      1.865664
  C       7.671127     -7.623573     -1.363109
  C      -9.421133     -6.920052      2.006435
  C       6.844399     -9.677334     -0.405975
  C       7.237454     -8.357382     -0.249985
  H     -10.313916     -6.430697      1.612020
  C       4.366221    -13.516669     -1.663694
  N      -8.226811     -8.975154      2.314475
  C      -6.689370    -12.617966      1.414677
  C      -8.411891     -6.189969      2.647031
  C      -5.099335    -10.383825     -0.533367
  C       3.381905    -14.226056     -1.472011
  C       7.045404    -14.606314      0.183761
  H      -3.673363    -13.567862      2.724872
  H       6.458663    -10.251184      0.439540
  C      -3.521274    -14.040541      1.752716
  C      -5.815948    -13.445073      1.166290
  C       1.039014    -14.660258     -2.100043
  H       7.141877     -7.895047      0.733894
  H       1.261729    -14.381978     -3.132431
  C       2.963923    -11.398649     -3.815417
  C      -7.336708     -6.921545      3.170432
  C      -7.281970     -8.292045      2.983450
  H      -1.418013    -14.270414      2.057794
  C      -2.251628    -14.447009      1.374574
  C       2.087813    -14.755183     -1.165851
  H       2.167592    -11.907215     -0.829593
  C      -0.280293    -14.837370     -1.705446
  H      -1.074882    -14.669707     -2.435969
  C      -4.607469    -14.149088      0.863586
  H       7.110818    -13.939864      1.055563
  C      -0.609701    -15.124398     -0.370071
  C      -2.005471    -14.983530      0.099152
  C       1.771656    -15.188143      0.135847
  C       0.450108    -15.369468      0.520357
  H      -4.723788    -11.377969     -0.254179
  H      -6.509814     -6.425890      3.681991
  H      -6.434821     -8.874899      3.351494
  C      -4.390270    -14.798199     -0.366010
  C      -3.113387    -15.204996     -0.736552
  H       2.573468    -15.333249      0.862565
  H       0.234961    -15.678689      1.545727
  H      -4.640799     -9.635781      0.129458
  H       2.730692    -12.465449     -3.700818
  H       6.038390    -15.045109      0.151106
  H       3.658936    -11.283746     -4.659576
  H      -5.227561    -14.949933     -1.050747
  H      -2.972235    -15.683430     -1.708558
  H     -10.280226    -13.166548      2.768377
  H      -8.797816    -14.160731      2.746667
  H     -10.327013    -10.662977      4.331323
  H      -8.876615    -10.138497      5.235130
  H       6.029512      0.608005      1.359255
  H       6.738242      2.264029      1.416345
  H       6.942676      1.517192     -2.577890
  H       5.604433      0.941214     -1.541988
  H       9.588903      2.155548     -1.326578
  H       9.743416      1.981102      0.452273
  H       8.598419      3.156011     -0.236476
  H       6.257370      2.607267     -1.331388
  H       7.650324      0.864951      2.066579
  H      12.259850     -2.544663     -2.047598
  H      11.818355     -0.166564     -3.128179
  H      12.629297     -0.463211     -0.503119
  H      -7.172004    -11.218807     -2.597020
  H       8.107532    -15.671951     -2.460992
  H      -8.487100     -8.626352     -0.995565
  H       3.005605     -8.551738     -2.821978
  H       9.724953    -13.886633     -1.068341
  H      -9.733504    -13.973666      4.273489
  H      -9.756953    -11.612369      5.733634
  H       2.823287    -10.426699     -0.077580
  H      -4.828483    -10.160139     -1.576185
  H       7.795954    -15.405368      0.279942
  H       2.043290    -10.832179     -4.020551
  H     -12.044949     -0.458987      4.051257
  H       8.905396     -3.724577      0.907372
  H      -7.396038     -2.132261      4.722239
  H      -6.416135    -13.312766      4.219811
  H      -7.470109    -13.201167      5.673885
  H      -6.442348    -11.813818      5.195623
  C     -10.090549      1.450450      5.167736
  H      -9.618467      0.786518      5.905844
  H     -11.143923      1.604423      5.445440
  H      -9.574709      2.418611      5.201007
  H      -4.826875      1.722711      3.797894
  H      -6.014503      2.389484      4.956059
  H      -5.149834      3.495739      3.842705
  H      -8.719510      3.799528      2.142984
  H      -7.347443      4.629572      2.917477
  H      -8.489061      3.700593      3.918902
  H      -6.906026      2.548833      0.300795
  H      -5.361737      1.869958      0.894288
  H      -5.713956      3.627152      1.093224
  H     -11.024533      1.355260      1.417644
  H     -10.551008      2.784015      2.371838
  H     -12.003415      1.855990      2.830812
  C      -5.909936     -0.357445      2.321652
  H      -0.462422     -1.945474      3.165091
  H      -2.839081     -1.612823      3.695163



196
c3t Isomer of 2
  Pt      9.235127     -0.642848     -0.967257
  C       8.548526     -3.243785     -2.321950
  C       8.238772     -4.591880     -2.418986
  C       8.654430     -5.476538     -1.415545
  C       9.441046     -4.944642     -0.385473
  C       9.715001     -3.584347     -0.365105
  N       9.258582     -2.744585     -1.302526
  C       7.303553     -0.932329     -0.516946
  C       6.116265     -1.152760     -0.291883
  C       2.868356     -1.449098      1.549360
  C       4.219577     -1.259713      1.288680
  C       4.730698     -1.385742     -0.016715
  C       3.828059     -1.727430     -1.041884
  H       9.839394     -5.571899      0.413807
  H       7.615602     -4.924663     -3.250667
  H       8.181781     -2.528010     -3.059237
  C       1.961379     -1.775458      0.526482
  C       2.478031     -1.916434     -0.772772
  H       4.197208     -1.836564     -2.063782
  H       4.895728     -0.989823      2.102281
  H       2.504320     -1.300651      2.568155
  H       1.809528     -2.189247     -1.592594
  P       8.755786      1.522929     -0.449678
  P      11.470460     -0.398188     -1.674906
  C      10.084543      2.772196     -0.409692
  C       7.533733      2.217552     -1.604385
  C       8.023454      1.683336      1.208658
  C      12.229257     -1.973710     -2.215227
  H      12.297328     -2.677985     -1.374206
  H      11.628200     -2.432817     -3.012614
  C      11.681999      0.647714     -3.158219
  H      11.364388      1.680568     -2.964554
  H      11.069362      0.246363     -3.978289
  C      12.700660      0.230255     -0.480092
  H      12.476088      1.265676     -0.195108
  H      12.689444     -0.390609      0.426870
  C      -9.725233      0.259719      1.661509
  C      -5.176100      1.267524      0.983519
  C      -1.306636     -2.470845      2.333587
  C      -7.361857     -4.133990      3.540852
  C       0.050368     -2.402093      2.043372
  P      -8.960470     -0.769799      2.965148
  H      -7.866098     -5.992013      4.471154
  C      -7.741444     -5.468726      3.521555
  Pt     -6.713482     -1.343599      2.533046
  C      -3.659728     -2.001392      1.725989
  P      -5.800956      0.748695      2.611939
  C      -2.268782     -2.057971      1.392392
  C       0.514250     -1.922722      0.806206
  C      -4.388981      0.839101      3.756578
  N      -7.228251     -3.407534      2.423714
  C      -8.001716     -6.102112      2.298735
  C      -1.809525     -1.617029      0.136364
  C      -0.451099     -1.549901     -0.144972
  C      -7.418982     -4.009461      1.242222
  C      -7.809320     -5.338529      1.139089
  C      -6.802964      2.179379      3.146048
  H      -0.133330     -1.155591     -1.112807
  H      -2.533708     -1.296704     -0.615579
  C     -10.105527     -2.197614      3.024319
  H      -7.251559     -3.399554      0.352374
  H      -7.943498     -5.770452      0.145750
  H      -9.859142     -2.853726      3.871099
  H     -10.045350     -2.779837      2.093658
  H     -11.734495     -9.546107      3.963718
  H       5.117554    -14.074932     -2.541558
  C     -12.506089     -9.897341      3.264135
  H     -12.461844     -9.287283      2.351298
  H       6.343932    -13.316112     -3.594604
  C       6.183619    -13.823576     -2.632558
  H       4.644353     -7.243424     -2.226983
  C     -13.698398    -12.031097      1.821237
  H       8.822332    -11.854730     -0.613041
  H     -13.791496    -13.108714      1.638697
  H       8.643681    -11.924133     -2.390824
  C       4.151953     -7.410331     -1.257914
  P     -12.248253    -11.667077      2.871102
  H       4.851583     -7.143084     -0.452757
  H       1.897959     -8.429856      0.439923
  C       8.436257    -12.454557     -1.449979
  C      -9.748386    -14.947173      0.133853
  P       6.641306    -12.719517     -1.261653
  P     -10.321696    -14.417849      1.777055
  H     -14.618009    -11.677334      2.310797
  C     -11.970267    -15.194755      1.874640
  C      -9.327671    -15.348745      2.981847
  Pt    -10.088285    -12.169175      2.075034
  C       2.697242     -9.186036      0.458520
  Pt      5.312007    -10.806710     -1.195263
  P       3.633972     -9.160575     -1.104342
  C       7.176902     -8.782169     -2.495240
  C       7.837020     -7.563486     -2.574766
  H       6.866544     -9.311555     -3.398583
  N       6.841044     -9.345991     -1.324906
  H     -10.534353     -9.590457      0.494138
  H       8.062122     -7.151676     -3.560067
  C      -9.837198     -9.239740      1.258177
  C       8.171481     -6.875270     -1.400316
  C      -9.368735     -7.932774      1.248090
  C       7.260178     -8.755268     -0.194927
  C       7.920751     -7.536002     -0.189828
  H      -9.730060     -7.252533      0.474760
  C       3.771257    -11.992422     -0.991349
  N      -9.469447    -10.129220      2.188268
  C      -8.190148    -12.549256      1.584076
  C      -8.480900     -7.504151      2.243653
  C     -12.624821    -12.460847      4.474535
  C       2.690171    -12.539340     -0.795676
  C       6.470825    -13.729081      0.242534
  H      -4.934569    -12.098516      2.927317
  H       7.004855     -9.258506      0.739902
  C      -4.629130    -12.525283      1.969683
  C      -7.001878    -12.734970      1.338599
  C       0.359861    -12.853880     -1.534728
  H       8.169109     -7.080581      0.770151
  H       0.663230    -12.652558     -2.564594
  C       2.381063     -9.338660     -2.413592
  C      -8.088548     -8.456199      3.193565
  C      -8.591893     -9.748750      3.126090
  H      -2.542134    -12.302025      2.390845
  C      -3.281178    -12.653930      1.667910
  C       1.339225    -12.922167     -0.525928
  H       2.262919    -10.185524      0.595508
  C      -0.986992    -12.989502     -1.226072
  H      -1.725210    -12.869672     -2.022256
  C      -5.614848    -12.918963      1.046630
  H       6.817971    -13.162742      1.118228
  C      -1.415542    -13.206000      0.094051
  C      -2.853848    -13.180293      0.437316
  C       0.920605    -13.229047      0.782373
  C      -0.428234    -13.367437      1.080818
  H     -11.875164    -12.154245      5.218391
  H      -7.369640     -8.214915      3.978587
  H      -8.277610    -10.515541      3.836091
  C      -5.191585    -13.477913     -0.173461
  C      -3.840542    -13.605123     -0.467539
  H       1.666903    -13.334533      1.572599
  H      -0.721863    -13.603347      2.106005
  H     -12.592717    -13.555513      4.389915
  H       1.919959    -10.331584     -2.326599
  H       5.408984    -13.976567      0.380756
  H       2.859099     -9.259764     -3.400564
  H      -5.936834    -13.809623     -0.899110
  H      -3.545984    -14.054670     -1.418615
  H     -10.355840    -14.461204     -0.642134
  H      -8.701521    -14.647151      0.002744
  H     -12.612580    -14.828506      1.061754
  H     -12.458719    -15.006394      2.839842
  H       7.111176      1.075702      1.259670
  H       7.789796      2.739158      1.411381
  H       7.949145      2.237637     -2.622330
  H       6.639919      1.579790     -1.598007
  H      10.608419      2.843047     -1.371943
  H      10.807091      2.536277      0.383951
  H       9.640674      3.754213     -0.186738
  H       7.268980      3.242022     -1.303092
  H       8.734493      1.319835      1.964072
  H      13.243209     -1.784867     -2.597898
  H      12.736512      0.657099     -3.472519
  H      13.707856      0.199404     -0.922545
  H     -13.494875     -9.760006      3.726702
  H       6.786669    -14.743228     -2.604638
  H     -13.592411    -11.523288      0.852210
  H       3.274995     -6.748216     -1.193399
  H       8.965967    -13.418991     -1.466172
  H      -9.848702    -16.039266      0.040879
  H     -11.854068    -16.283376      1.754959
  H       3.374430     -8.980508      1.299766
  H     -13.623401    -12.161794      4.826311
  H       7.059985    -14.653893      0.154968
  H       1.609901     -8.559163     -2.318173
  H     -11.137838     -1.838528      3.151509
  H      10.296252     -3.143084      0.447571
  H      -7.168928     -3.619483      4.484830
  H      -8.285606    -15.007947      2.920049
  H      -9.385808    -16.426151      2.764631
  H      -9.702900    -15.164020      3.999003
  C      -9.363124      0.082451      4.531069
  H      -9.003083     -0.514135      5.381488
  H     -10.451954      0.214450      4.621283
  H      -8.888351      1.069369      4.576634
  H      -3.622740      0.115906      3.450500
  H      -4.725104      0.591268      4.773454
  H      -3.975847      1.858816      3.752154
  H      -7.707310      2.303655      2.537150
  H      -6.191074      3.088170      3.041552
  H      -7.084495      2.079724      4.202610
  H      -6.010216      1.334317      0.270611
  H      -4.456957      0.520474      0.623243
  H      -4.690126      2.251280      1.065085
  H      -9.657512     -0.264025      0.696828
  H      -9.208236      1.222739      1.562377
  H     -10.784258      0.450710      1.892054
  C      -4.835718     -1.828717      2.036435
  H       0.767283     -2.733363      2.798092
  H      -1.636180     -2.835024      3.308913



196
c4 Isomer of 2
  C      -1.739634      2.243154     -0.245654
  C      -0.417499      2.293663     -0.668253
  C       0.637002      1.926209      0.184015
  C       0.310296      1.509127      1.484733
  C      -1.008679      1.453105      1.913938
  C      -2.063274      1.817655      1.055831
  H      -0.195821      2.655238     -1.675122
  H       1.104157      1.198019      2.167594
  H      -1.237420      1.115238      2.926958
  H      -2.539736      2.547134     -0.923389
  C       2.043567      1.968726     -0.271605
  C       2.387501      1.631551     -1.591198
  C       3.081451      2.340683      0.598917
  C       3.706973      1.658983     -2.022326
  C       4.744689      2.031980     -1.147266
  C       4.403842      2.373272      0.174776
  H       1.607466      1.318540     -2.288983
  H       3.949249      1.383967     -3.051157
  H       5.189946      2.679718      0.867690
  H       2.845075      2.640737      1.622482
  C       6.100336      2.075838     -1.601812
  C       7.256078      2.124669     -2.014674
  C      -3.420242      1.756420      1.503943
  C      -4.578253      1.695293      1.908202
  N      -6.440948     -0.400324      1.610765
  C      -7.413646     -0.659390      0.726297
  C      -5.396802     -1.239051      1.679400
  C      -5.296181     -2.367111      0.875113
  C      -6.312981     -2.658118     -0.040322
  C      -7.396440     -1.773391     -0.102463
  H      -4.609134     -0.977960      2.387592
  H      -4.426925     -3.020090      0.977960
  C      -6.235348     -3.852154     -0.917483
  C      -5.122502     -4.077895     -1.734713
  C      -7.261646     -4.804083     -0.949761
  C      -7.131544     -5.917345     -1.769343
  C      -5.077004     -5.210657     -2.537943
  N      -6.067165     -6.114751     -2.559198
  H      -4.290388     -3.371149     -1.761559
  H      -4.212800     -5.422556     -3.168895
  C      -4.032975     -8.079253     -2.722086
  C      -2.887292     -8.081763     -2.279887
  C      -1.540863     -8.093258     -1.798628
  C      -1.233071     -8.504479     -0.488840
  C       0.080985     -8.517517     -0.039525
  C       1.141890     -8.124920     -0.872223
  C       0.831047     -7.720229     -2.180661
  C      -0.479810     -7.701283     -2.636487
  C       2.539025     -8.128247     -0.388427
  C       2.845829     -7.775310      0.935910
  C       4.156403     -7.762568      1.392895
  C       5.221375     -8.108479      0.539964
  C       4.917588     -8.468572     -0.785820
  C       3.603719     -8.476156     -1.235992
  H      -2.038358     -8.828217      0.173457
  H       0.292355     -8.869611      0.972893
  H       1.630248     -7.390087     -2.848168
  H      -0.697431     -7.372719     -3.655032
  H       3.395948     -8.788649     -2.262069
  H       2.043342     -7.480602      1.615985
  H       4.370794     -7.475127      2.424519
  H       5.725994     -8.756181     -1.460937
  C       6.568300     -8.098742      1.019956
  C       7.716142     -8.085078      1.456078
  N       9.305658      0.172856     -1.993700
  C      10.330614     -0.092145     -1.172377
  C      10.443620     -1.287936     -0.475627
  C       8.337813     -0.745074     -2.128643
  C       8.368047     -1.960147     -1.455754
  C       9.441096     -2.255942     -0.608588
  C       9.502203     -3.541979      0.128982
  C      10.586681     -4.415525     -0.013709
  C       8.466857     -3.934004      0.983690
  C       8.548968     -5.149953      1.649637
  C      10.584598     -5.620344      0.676591
  N       9.591851     -5.979480      1.501215
  H      11.081507      0.693034     -1.059758
  H      11.297465     -1.441998      0.187275
  H      11.419106     -4.183456     -0.681021
  H      11.401204     -6.335435      0.554283
  Pt      9.067053      2.109327     -2.860021
  Pt     -6.395051      1.438008      2.698946
  Pt      9.504524     -7.943679      2.334791
  Pt     -5.812267     -7.951535     -3.619897
  P       8.513194      4.250139     -3.416060
  P      11.014754      1.905420     -4.168543
  P      -6.029771      3.531542      3.525218
  P      -8.349751      0.919509      3.908733
  C      10.673692      2.153623     -5.948218
  C      12.473844      2.948001     -3.819736
  C      11.737892      0.222906     -4.181505
  H      10.964519     -0.519395     -4.424753
  H      12.172589     -0.027776     -3.204206
  H      12.534899      0.171415     -4.938510
  H      12.233709      4.012359     -3.939552
  H      13.297649      2.693303     -4.503889
  H      12.806033      2.783958     -2.784416
  H       9.911929      1.429986     -6.272901
  H      11.588395      2.001039     -6.541109
  H      10.292069      3.163106     -6.147489
  C       7.111738      4.323324     -4.573037
  C       9.769606      5.347289     -4.158919
  C       8.004452      5.210305     -1.954914
  H       7.145771      4.720158     -1.479574
  H       7.740221      6.234169     -2.258976
  H       8.833696      5.248946     -1.233729
  H       7.385048      3.850531     -5.527123
  H       6.827415      5.369798     -4.757738
  H       6.265600      3.777622     -4.133757
  H      10.605850      5.486359     -3.459674
  H       9.313159      6.331113     -4.347336
  H      10.150450      4.960338     -5.112247
  C      -5.556935      4.701845      2.214264
  C      -4.669313      3.560020      4.731442
  C      -7.391186      4.423616      4.351317
  C      -8.074083      0.972058      5.715617
  C      -9.881944      1.876930      3.638745
  C      -8.930608     -0.804059      3.693014
  H      -9.735542      2.932743      3.899093
  H     -10.697900      1.470333      4.255236
  H     -10.173956      1.820631      2.580028
  H      -8.104354     -1.508112      3.866537
  H      -9.323885     -0.964730      2.679989
  H      -9.736113     -1.013190      4.412883
  H      -7.261200      0.278524      5.975451
  H      -8.986602      0.670686      6.252352
  H      -7.784749      1.976903      6.049290
  H      -8.215629      4.583407      3.642490
  H      -7.023204      5.407467      4.678870
  H      -7.767137      3.889262      5.233366
  H      -3.769645      3.148100      4.255029
  H      -4.924548      2.940491      5.603008
  H      -4.479220      4.591241      5.063505
  H      -4.649435      4.338938      1.715686
  H      -5.380208      5.696666      2.650536
  H      -6.364885      4.770405      1.471620
  P      -5.251966    -10.029119     -4.376033
  P       9.099438    -10.125620      2.859438
  P      11.415800     -7.604629      3.669166
  C      -8.404601     -5.895833     -4.847337
  C      -9.186167     -8.633653     -4.809581
  C      -7.281369     -7.645341     -6.757329
  P      -7.701904     -7.582154     -4.978308
  H      -7.612166     -5.144765     -4.976163
  H      -8.882553     -5.740139     -3.870667
  H      -9.164424     -5.753481     -5.630339
  H      -9.568677     -8.573443     -3.780259
  H      -8.949811     -9.682788     -5.028043
  H      -9.972392     -8.296980     -5.502468
  H      -6.494542     -6.906033     -6.965964
  H      -8.165080     -7.410927     -7.370514
  H      -6.906447     -8.635109     -7.047883
  C      -3.807899     -9.997335     -5.481510
  C      -4.805353    -11.144401     -3.008491
  C      -6.489593    -11.023525     -5.277629
  H      -6.829325    -10.533723     -6.199078
  H      -7.354285    -11.221440     -4.628949
  H      -6.038364    -11.989408     -5.551124
  H      -3.959316    -10.718115     -2.455166
  H      -4.539477    -12.134219     -3.409263
  H      -5.659052    -11.248208     -2.323484
  H      -4.034988     -9.411416     -6.383540
  H      -3.534090    -11.021393     -5.775079
  H      -2.970986     -9.522709     -4.951791
  C       7.672047    -10.312368      3.971061
  C       8.709034    -11.107759      1.377231
  C      10.410412    -11.129326      3.638468
  C      11.063171     -7.868169      5.444468
  C      12.946104     -8.549584      3.349388
  C      12.026419     -5.878421      3.682430
  H      11.202901     -5.186436      3.909145
  H      12.459192     -5.605616      2.710070
  H      12.806597     -5.771047      4.450960
  H      12.777038     -9.626232      3.479568
  H      13.741512     -8.231447      4.040521
  H      13.280080     -8.374591      2.316421
  H      10.251981     -7.193444      5.754511
  H      11.956791     -7.655986      6.051333
  H      10.742604     -8.899262      5.641060
  H      10.731550    -10.718627      4.603913
  H      11.275852    -11.202309      2.965243
  H      10.022833    -12.145114      3.810173
  H       7.829810    -10.678198      0.880856
  H       8.512881    -12.151840      1.664583
  H       9.559278    -11.077688      0.680128
  H       7.875705     -9.819310      4.932154
  H       7.468177    -11.378689      4.149272
  H       6.798734     -9.836636      3.504982
  H       7.556966     -2.675279     -1.607563
  H       7.503692     -0.479674     -2.779835
  H      -8.230412      0.063781      0.672790
  H      -8.213480     -1.924550     -0.811026
  H       7.596648     -3.294432      1.144894
  H       7.746309     -5.490297      2.305397
  H      -8.148152     -4.704460     -0.320091
  H      -7.901979     -6.691508     -1.785118



53
Optimized Trans Pt Center Fragment of 1
H        2.265574068     -0.138442837      2.796377802
C        2.460649898      0.796145606      2.269911170
H        3.156622268      0.597070062      1.454908557
C        1.368151845      3.034042531      0.865519527
H        0.472986783      3.533488277      0.494193959
P        0.912333684      1.420275924      1.558750581
C       -1.372049542     -3.033426323     -0.864172552
P       -0.910809988     -1.420745620     -1.556265600
H        2.046309717      2.868563035      0.028310354
C        0.109150695     -1.831134987     -2.997500593
C       -2.456347061     -0.792341707     -2.269789250
Pt       0.000889240     -0.000534814      0.001440403
C       -1.704024337     -0.191911589      1.019346951
C       -2.755207471     -0.320186346      1.627631836
C        1.705640405      0.191065497     -1.016695918
C       -0.106597491      1.828708689      3.001266958
C        2.756486896      0.320467551     -1.625325824
H       -0.366605047      0.911628135      3.529311692
H       -1.036760290      2.286819040      2.666036138
H       -2.889056383     -1.514955574     -2.964565004
H       -3.153208224     -0.591565424     -1.455967865
H       -0.478859864     -3.535362704     -0.491432687
H       -2.051122742     -2.866204505     -0.028045791
H        0.372112448     -0.914398566     -3.524660604
H        1.037746570     -2.291734250     -2.661305480
C       -3.976265560     -0.466314652      2.343042460
C        3.976294453      0.466163424     -2.342956133
C       -5.047904686      0.410496169      2.127240157
C       -6.234932466      0.264718046      2.824446835
C       -6.384592857     -0.756293036      3.753073558
C       -5.331254745     -1.632131585      3.977944338
C       -4.141758752     -1.491612013      3.283935604
H       -4.932475762      1.208249304      1.403790270
H       -7.050648554      0.954680930      2.641490960
H       -7.314452684     -0.868192856      4.297495776
H       -5.436963004     -2.432451597      4.701286944
H       -3.320438183     -2.175011058      3.461427030
C        5.048222066     -0.410667732     -2.128665782
C        6.233954220     -0.265438262     -2.828186272
C        6.382028117      0.755062959     -3.757629175
C        5.328412626      1.630958333     -3.980964209
C        4.140206180      1.490985527     -3.284639034
H        4.934027177     -1.208014020     -1.404572850
H        7.049908340     -0.955429127     -2.646398600
H        7.310881375      0.866532869     -4.303854786
H        5.432891325      2.430898501     -4.704904779
H        3.318675946      2.174445443     -3.460925694
H        2.892650431      1.520000689      2.963816762
H        1.847875612      3.662156316      1.618800513
H       -1.852262365     -3.660122864     -1.618305789
H       -0.422003179     -2.508696846     -3.668781067
H       -2.257893809      0.141798518     -2.795773053
H        0.423809665      2.507902520      3.671488256



53
Optimized Cis Pt Center Fragment of 1
H        0.047894847      1.343672231     -0.093918249
H       -9.920427917      0.349525631     -5.625682248
H       -8.876326461      4.641632313     -5.275179709
H       -9.978436007     -0.758203739     -4.248294998
C      -10.428271761      0.132732571     -4.685141657
H      -10.667874344      3.117539870     -5.298244410
C       -8.523265206      5.054212967     -4.330647774
H       -6.421019995      5.847796451     -2.432251639
H       -9.382901368      5.248554187     -3.689988977
H      -11.178620588      3.727756300     -3.715810063
C      -11.133553721      2.844352472     -4.351841154
H       -6.359810543     -2.664098853     -0.802967593
C       -2.564637253      1.175489878     -2.245002294
C       -7.282796408     -3.226540386     -0.866595116
H       -2.791184160      0.940240356     -3.277607337
C       -1.262313316      1.106880590     -1.780668782
P      -10.183404101      1.517458636     -3.534242312
H       -0.467214240      0.820071190     -2.459215479
H       -6.464024094     -4.992054562      0.017597510
C       -7.347351618     -4.530807781     -0.408618493
Pt      -7.980672059      1.754841093     -2.908349849
C       -4.950395496      1.617623169     -1.863027655
C       -6.099970307      1.671344990     -2.262045563
P       -7.374404040      3.891873062     -3.518109521
C       -3.611565214      1.540387942     -1.388919406
C       -8.212685538     -0.118733205     -2.279215610
C       -0.971996298      1.399251575     -0.455037871
C       -6.795589555      4.876067181     -2.104515359
C       -8.335642715     -1.266702056     -1.891477543
C       -8.410292005     -2.607434898     -1.421966073
C       -8.533487881     -5.248126742     -0.492181436
C       -3.305210257      1.829472939     -0.052944615
C       -2.000707028      1.759210835      0.404812261
C       -9.599549936     -3.342643922     -1.499759248
C       -9.658389836     -4.647183985     -1.039796206
C       -5.964238583      3.907558835     -4.663973251
H       -1.785602705      1.984855373      1.442922099
H       -4.108376181      2.103597575      0.619802161
C      -11.257555697      1.114538854     -2.124981340
H      -10.479211960     -2.875880138     -1.926695876
H      -10.588733767     -5.199017633     -1.109130743
H       -6.006125399      4.318382966     -1.601754733
H      -10.831540152      0.257178587     -1.604935938
H       -5.157505761      3.326890906     -4.217841738
H       -5.630975466      4.928660569     -4.859582564
H      -12.272864862      0.890190855     -2.458096315
H       -8.580696588     -6.269067011     -0.132633834
H      -11.490188720     -0.033281137     -4.877187424
H       -8.013527014      5.999172871     -4.529185741
H      -12.151540050      2.501918920     -4.548649733
H       -7.617314142      5.022172702     -1.402522147
H       -6.253509615      3.434388306     -5.603044772
H      -11.281762914      1.959089299     -1.435277638


51
Optimized Trans Pt Center Fragment of 2
H        1.924580862      0.614714708      2.950825966
C        1.843624388      1.470714548      2.280539341
H        2.473075615      1.292027112      1.409080049
C        0.118444013      3.197981344      0.769641347
H       -0.901649084      3.443456364      0.473445806
P        0.131557270      1.659983377      1.724270152
C       -1.367406372     -1.307987619     -2.680854776
P       -1.050092166     -1.897694227     -0.999167781
H        0.717165266      3.053252617     -0.129307253
C       -2.470693992     -2.965296275     -0.620252412
C        0.342058715     -3.043103524     -1.161824080
Pt      -0.610165309     -0.162338410      0.485458023
N       -2.206612692     -0.624194118      1.778721932
C        0.872192390      0.252564601     -0.701916534
C       -0.792335567      2.060424700      3.236756113
C        1.801027553      0.509501789     -1.445487338
H       -0.769390670      1.217076387      3.927522935
H       -1.831849007      2.284871069      2.995972330
H        0.122574976     -3.807277953     -1.909480854
H        1.224074361     -2.476289738     -1.458949340
H       -2.258016903     -0.679319784     -2.692927619
H       -0.515148092     -0.711341476     -3.005220148
H       -2.332861243     -3.447715072      0.347818772
H       -3.387601195     -2.376096470     -0.588225287
C        2.888658545      0.807710688     -2.317280213
C        4.147914512      0.234683569     -2.106699672
C        5.201374674      0.525610249     -2.956003326
C        5.019783069      1.389804189     -4.026756359
C        3.774999191      1.963729240     -4.244555716
C        2.716558601      1.677815507     -3.399734558
H        4.289763175     -0.439906229     -1.271305057
H        6.170729196      0.074834665     -2.781245484
H        5.845965881      1.615361846     -4.689532162
H        3.627520791      2.638984232     -5.078618522
H        1.745241443      2.125796265     -3.569836612
C       -2.036765237     -1.468387047      2.804149915
C       -3.059412080     -1.796374665      3.673286640
C       -4.311020979     -1.233638809      3.482149307
C       -4.488559947     -0.359840143      2.421622885
C       -3.416845488     -0.081181267      1.595493795
H       -1.044539887     -1.885764552      2.918575713
H        2.177666636      2.369342462      2.802089908
H        0.528913179      4.018380272      1.360924771
H       -1.511622761     -2.149889843     -3.360251298
H       -2.576001718     -3.736832249     -1.384952986
H        0.542573226     -3.523868341     -0.204121318
H       -0.350647418      2.928922713      3.728402293
H       -2.867887077     -2.484300212      4.485976571
H       -5.132071747     -1.471356965      4.146759265
H       -5.445438671      0.106544728      2.228589948
H       -3.513404225      0.595902747      0.756431927



51
Optimized Cis Pt Center Fragment of 2
H        1.813337473     -8.278923508     -1.304743184
C        2.783843716     -8.244660945     -0.825408275
C        2.881414111     -7.967146676      0.531015332
C        4.119958069     -7.922943377      1.147150283
C        5.286252319     -8.157059954      0.410551790
C        5.177031686     -8.434460608     -0.956481476
C        3.934810455     -8.477416057     -1.565305113
H        3.864191592     -8.693698969     -2.624373984
H        1.986327435     -7.783639112      1.112864525
H        4.196700284     -7.703637679      2.204961029
H        6.075830774     -8.613905267     -1.533257011
C        6.563524793     -8.117311901      1.041426113
C        7.656757444     -8.084593162      1.575655722
H        9.168435741     -2.470347238      0.097958890
C        9.250643811     -3.453064004      0.545112546
C        9.965965400     -4.458190377     -0.085181765
C        8.633726711     -3.733221598      1.753244487
C        8.753634972     -5.001086031      2.288172441
C       10.045412464     -5.699506747      0.515044674
N        9.458197002     -5.964009715      1.685953584
H       10.454640126     -4.293046510     -1.035960844
H       10.581484286     -6.516692186      0.050395999
Pt       9.433514346     -7.939405310      2.452313706
P        8.999895401    -10.078197557      3.033707264
P       11.472112197     -7.606922138      3.535028283
C        7.537268543    -10.189984751      4.093007210
C        8.649057346    -11.120007447      1.596449522
C       10.239233598    -11.066995063      3.922744252
C       11.376467384     -7.658044374      5.350956878
C       12.860283469     -8.708662175      3.127371533
C       12.209555422     -5.968492223      3.248966369
H       11.516856312     -5.181843159      3.547156983
H       12.446828457     -5.837402333      2.193268075
H       13.127983227     -5.870868083      3.829905670
H       12.648981408     -9.730146047      3.436243995
H       13.767372735     -8.371387356      3.631980443
H       13.029666571     -8.701021237      2.050270562
H       10.668733198     -6.903034555      5.694902269
H       12.354126158     -7.454935855      5.791689543
H       11.028445405     -8.629685676      5.697735629
H       10.552831162    -10.587037529      4.848276031
H       11.109390604    -11.237359839      3.289801162
H        9.801930783    -12.036374486      4.169207685
H        7.812555810    -10.695237827      1.044882608
H        8.411090449    -12.133871379      1.923505135
H        9.521879823    -11.149740630      0.943610138
H        7.717624926     -9.666023391      5.032045920
H        7.306005587    -11.235585906      4.303771513
H        6.700095677     -9.717748974      3.581175895
H        8.053321492     -2.986279805      2.277834746
H        8.267093847     -5.270673276      3.215927218



41
Optimized Product Fragment Geometry for Reaction A in Figure 9 for the Trans Fragment of 1
H        1.946426000      0.105743000      2.757620000
C        2.166091000      1.000864000      2.175028000
H        2.861581000      0.736290000      1.378903000
C        1.121943000      3.176054000      0.634275000
H        0.236352000      3.668661000      0.231823000
P        0.632061000      1.616964000      1.424758000
C       -2.480016000     -2.160310000     -1.729334000
P       -0.852208000     -1.361931000     -1.758860000
H        1.799194000      2.950537000     -0.189094000
C        0.299741000     -2.759857000     -1.879823000
C       -0.789620000     -0.594489000     -3.402910000
Pt      -0.250199000      0.115026000     -0.090277000
I       -2.559448000     -0.119399000      1.204980000
C        1.450347000      0.284601000     -1.040850000
C       -0.347317000      2.157815000      2.851717000
C        2.509842000      0.391892000     -1.635837000
H       -0.624093000      1.294794000      3.456245000
H       -1.268723000      2.627145000      2.508653000
H       -0.996442000     -1.329636000     -4.183127000
H       -1.529265000      0.205007000     -3.454328000
H       -2.594043000     -2.729816000     -0.807606000
H       -3.262019000     -1.401950000     -1.745258000
H        1.309857000     -2.369255000     -2.000394000
H        0.258424000     -3.340133000     -0.957603000
C        3.748253000      0.521795000     -2.325816000
C        4.834853000     -0.306275000     -2.015588000
C        6.037949000     -0.176913000     -2.688005000
C        6.187271000      0.778504000     -3.683901000
C        5.118782000      1.605677000     -4.001809000
C        3.913083000      1.481401000     -3.333100000
H        4.719566000     -1.052308000     -1.238886000
H        6.866141000     -0.827623000     -2.432493000
H        7.129730000      0.877758000     -4.208650000
H        5.225262000      2.354776000     -4.777779000
H        3.080246000      2.127611000     -3.581996000
H        2.611541000      1.755918000      2.825740000
H        1.610669000      3.838980000      1.350919000
H       -2.582962000     -2.821536000     -2.592418000
H        0.043412000     -3.403023000     -2.723949000
H        0.200370000     -0.163071000     -3.548749000
H        0.231068000      2.864152000      3.451111000



41
Optimized Product Fragment Geometry for Reaction A in Figure 9 for the Cis Fragment of 1
H       -9.813446394      0.369213799     -5.587603938
H       -8.688387832      4.540641447     -5.010961047
H       -9.998348043     -0.824575468     -4.294208869
C      -10.376305904      0.117495684     -4.688124551
H      -10.450023897      3.135880595     -5.120181187
C       -8.368567858      4.894070567     -4.031655579
H       -6.355392571      5.586639828     -2.056821461
H       -9.248686372      5.088847130     -3.420467234
H      -11.008201068      3.671568927     -3.524601361
C      -10.964975060      2.828085536     -4.211709236
H       -6.721427703     -3.082100904     -0.841441120
C       -7.668138883     -3.591790574     -0.969164502
P      -10.119802685      1.409803495     -3.439247905
H       -6.975393681     -5.443000072     -0.155589692
C       -7.816767295     -4.913431651     -0.587123978
Pt      -7.984444422      1.511095267     -2.733964015
I       -5.542304092      1.105759131     -1.746421699
P       -7.277326277      3.669224519     -3.226344071
C       -8.357928349     -0.370666067     -2.228209984
C       -6.743655025      4.609119435     -1.763736939
C       -8.577770666     -1.528219112     -1.920322862
C       -8.740971094     -2.886229994     -1.529386728
C       -9.033777006     -5.561379793     -0.753312569
C       -9.962170247     -3.551392054     -1.691188993
C      -10.104840109     -4.873862950     -1.306765234
C       -5.842090234      3.721917378     -4.342344033
C      -11.272219680      0.995285632     -2.099226937
H      -10.799964669     -3.016952611     -2.123072882
H      -11.058399337     -5.371584038     -1.439980690
H       -5.975362469      4.040965849     -1.240685560
H      -10.926116611      0.084290612     -1.613586594
H       -5.039407815      3.123032414     -3.913801079
H       -5.507741521      4.750915871     -4.489035689
H      -12.282480949      0.858902253     -2.490685711
H       -9.146542264     -6.596218398     -0.453034244
H      -11.435990832      0.029678945     -4.936767339
H       -7.821883095      5.830101696     -4.161847522
H      -11.984685223      2.534110126     -4.469589522
H       -7.592823390      4.743091672     -1.092392582
H       -6.119406511      3.290578797     -5.305075207
H      -11.274702868      1.801267084     -1.364619655



44
Optimized Product Fragment Geometry for Reaction B in Figure 9 for the Trans Fragment of 2
H       -0.142499039      0.409416108      4.060063846
C        0.676481628      1.015921960      3.672373021
H        1.578850537      0.404797993      3.644497957
C        1.640085496      2.578151768      1.458431354
H        1.425037142      2.991225812      0.473297630
P        0.253057472      1.544004810      1.989469727
C       -1.840984441     -1.505966290     -2.162432030
P       -0.910129685     -2.024827099     -0.698436787
H        2.534969131      1.962866646      1.368326739
C       -1.940155110     -3.304318554      0.073027097
C        0.506191884     -2.946695252     -1.356747706
Pt      -0.330041720     -0.240092699      0.651596373
O       -1.640568156     -0.739127103      2.210060618
C        0.951310639      0.260347745     -0.699636758
C       -1.121085015      2.706284483      2.225355902
C        1.746973834      0.579532734     -1.565839279
H       -1.975880348      2.170012924      2.638069851
H       -1.410657796      3.127817931      1.262834038
H        0.173546108     -3.731951405     -2.038170799
H        1.165529120     -2.252112174     -1.876633644
H       -2.752819062     -1.007494081     -1.833925075
H       -1.235237183     -0.798397737     -2.728918705
H       -1.461742602     -3.663211545      0.984297873
H       -2.909801333     -2.879797531      0.329721011
C        2.684511041      0.957354952     -2.567218191
C        3.992705198      0.456104662     -2.552497496
C        4.902571453      0.823943187     -3.528843906
C        4.532434464      1.698462925     -4.541267148
C        3.239507910      2.203117097     -4.567705497
C        2.324658521      1.839165151     -3.594693973
H        4.282947273     -0.225999518     -1.762863796
H        5.909589887      0.424361741     -3.498938345
H        5.246188982      1.984531846     -5.304244776
H        2.940427206      2.887001212     -5.353464641
H        1.316205664      2.233501719     -3.616618632
H        0.841807863      1.876726520      4.323215448
H        1.814296804      3.385130388      2.172385808
H       -2.091992612     -2.362588492     -2.790950990
H       -2.080923468     -4.140226975     -0.615053555
H        1.060211773     -3.395323337     -0.531656056
H       -0.837537295      3.512201191      2.905234152
N       -2.928052236     -0.698870307      1.986667059
O       -3.651021611     -0.898932816      2.936021716
O       -3.320038316     -0.470150589      0.849180566



44
Optimized Product Fragment Geometry for Reaction B in Figure 9 for the Cis Fragment of 2
H        1.950008532     -8.458601027     -1.567366132
C        2.914025230     -8.402880691     -1.076177541
C        3.083794808     -7.596518944      0.041033231
C        4.314657830     -7.520151961      0.669479927
C        5.406343653     -8.254436371      0.190504421
C        5.223184252     -9.061525847     -0.938681140
C        3.989556358     -9.132988743     -1.562720466
H        3.867797681     -9.760144538     -2.438179765
H        2.251036682     -7.018409272      0.424155627
H        4.450890671     -6.885310291      1.536008286
H        6.065028785     -9.623160375     -1.324635067
C        6.670659269     -8.181148051      0.839877981
C        7.750595419     -8.097466613      1.395325777
O        9.642302867     -6.008159695      1.442719241
Pt       9.504565584     -7.910539583      2.308100113
P        9.046484142     -9.962703482      3.018029351
P       11.560672018     -7.487455239      3.310359127
C        7.550971270     -9.990347214      4.043094032
C        8.717347581    -11.145744946      1.684343558
C       10.236447535    -10.884885749      4.044136747
C       11.496636032     -7.208083986      5.105387657
C       12.896452218     -8.712500882      3.105646298
C       12.373318311     -5.981791961      2.697465959
H       11.809447571     -5.103340360      3.006608391
H       12.417680319     -5.998759436      1.609250128
H       13.383012629     -5.918535407      3.107517717
H       12.651211115     -9.648073364      3.603570424
H       13.826737840     -8.326233788      3.526519072
H       13.043689496     -8.911054065      2.043458629
H       10.793651409     -6.395401932      5.289219125
H       12.480702695     -6.940364075      5.494750867
H       11.139744669     -8.099464770      5.621221729
H       10.539132038    -10.301142398      4.913033820
H       11.118805944    -11.140086139      3.458549713
H        9.771676388    -11.810255312      4.389867061
H        7.909117092    -10.753681782      1.069046261
H        8.443988287    -12.119131846      2.096354096
H        9.607922627    -11.250661050      1.064088490
H        7.706397643     -9.375398855      4.930019080
H        7.310344137    -11.011535890      4.344819000
H        6.732114266     -9.563259676      3.465604344
N        9.422765034     -4.999454535      2.237837943
O        9.274441637     -5.220063472      3.437424743
O        9.410800437     -3.899756384      1.738032142