99
IrC54N6H38 Ir(ppy)1 E=-2513.6033907
  Ir       -4.356383     -0.220865      0.050482
  C        -3.092390     -1.811443      0.072201
  N        -2.834784      1.382819      0.000593
  N        -4.015005     -0.389246      2.105288
  C        -5.927315     -1.507771      0.008727
  N        -4.722950     -0.284632     -2.005687
  C        -3.308585      2.655240      0.061620
  C        -2.627930     -2.182520      1.364721
  C        -3.158782     -1.389896      2.477842
  C        -1.511894      1.166248     -0.036902
  H        -1.213070      0.126753     -0.110687
  C        -2.608753     -2.548928     -1.022524
  H        -2.939788     -2.306199     -2.028809
  C         2.771034      0.459999      0.572777
  H         3.137351     -0.411820      1.107114
  C        -4.008979      0.383654     -2.934758
  H        -3.186378      0.982522     -2.563867
  C        -6.460512     -1.751792     -1.287449
  C        -4.780751      2.810924      0.104835
  C        -4.570669      0.403696      3.044376
  H        -5.242995      1.171865      2.682555
  C        -5.773973     -1.072486     -2.390381
  C        -5.367605     -0.484834     -4.704945
  H        -5.622638     -0.566987     -5.757300
  C        -0.554862      2.192172     -0.009077
  C        -6.554830     -2.143090      1.094361
  H        -6.179004     -1.991178      2.102742
  C        -1.252480     -3.950393      0.430288
  H        -0.549312     -4.768016      0.563209
  C        -2.418393      3.735802      0.080626
  H        -2.783808      4.753875      0.136454
  C        -1.702224     -3.600817     -0.850354
  H        -1.346640     -4.152455     -1.717989
  C         1.407465      0.743314      0.599923
  H         0.745276      0.086062      1.156458
  C        -2.863597     -1.583635      3.836199
  H        -2.187686     -2.378285      4.130279
  C         1.796783      2.730513     -0.710060
  H         1.431815      3.603995     -1.243541
  C        -1.716050     -3.240404      1.536117
  H        -1.363576     -3.514320      2.526985
  C        -6.806462      4.126074      0.157697
  H        -7.305432      5.090122      0.165152
  C        -6.104799     -1.176022     -3.750428
  H        -6.936843     -1.800560     -4.054313
  C        -7.540722      2.940125      0.189230
  H        -8.624935      2.942081      0.222215
  C        -7.663645     -2.976384      0.910072
  H        -8.127168     -3.453961      1.770671
  C        -4.311140      0.251814      4.399701
  H        -4.785505      0.914202      5.115620
  C        -4.294991      0.311967     -4.291304
  H        -3.688517      0.866672     -4.998966
  C        -3.438041     -0.764513      4.801256
  H        -3.211037     -0.916227      5.852303
  C        -1.048205      3.505775      0.048060
  H        -0.364829      4.347936      0.090854
  C         0.892654      1.885328     -0.040889
  C         3.159588      2.443054     -0.738594
  H         3.824128      3.099686     -1.292735
  C        -5.415704      4.059606      0.114893
  H        -4.835954      4.973808      0.086035
  C        -7.575508     -2.590278     -1.470896
  H        -7.978073     -2.769351     -2.464290
  C        -8.177971     -3.203099     -0.373890
  H        -9.038229     -3.851391     -0.516212
  N        -5.507864      1.662035      0.135951
  C        -6.850599      1.731232      0.175030
  H        -7.372597      0.781142      0.198090
  C         5.130916      0.998002     -0.123658
  C         5.594931     -0.328140     -0.204529
  C         6.091728      2.024405     -0.066898
  C         6.958298     -0.615218     -0.226173
  H         4.883355     -1.146819     -0.266643
  C         7.455663      1.738072     -0.087306
  H         5.772542      3.060118      0.009838
  C         7.918711      0.411503     -0.166254
  H         7.278200     -1.652492     -0.274877
  H         8.167015      2.558761     -0.057084
  C         3.678267      1.302229     -0.097206
  C         9.367780      0.103711     -0.183700
  C         9.907022     -0.940885     -0.952916
  C        10.284533      0.846083      0.584701
  C        11.275795     -1.185987     -0.930151
  H         9.261740     -1.546541     -1.583409
  H         9.928663      1.650301      1.225780
  C        12.104132     -0.377025     -0.136259
  H        11.711690     -1.981931     -1.522131
  C        13.578847     -0.590925     -0.085592
  C        14.402685      0.225536      0.706790
  C        15.776024     -0.012815      0.722630
  H        13.961356      1.024154      1.291142
  C        15.396001     -1.815848     -0.807682
  C        16.291656     -1.055825     -0.049822
  H        16.432543      0.606093      1.328316
  H        15.755701     -2.637830     -1.423940
  H        17.354222     -1.278380     -0.068571
  N        11.600017      0.624245      0.611973
  N        14.075872     -1.597996     -0.832117

105
IrC58N6H38S2 Ir(pybt)1 E=-3462.4051211
  C        -0.485948      3.876402     -0.355540
  C        -0.990004      1.557201     -0.112115
  H         0.213217      4.698839     -0.463928
  H        -0.710217      0.518742      0.016593
  N        -2.308399      1.799003     -0.137472
  C        -2.759937      3.074370     -0.272548
  Ir       -3.851790      0.247530     -0.026647
  C        -4.227736      3.253595     -0.290804
  N        -4.161151      0.429483      2.045273
  C        -5.455637     -0.997808      0.218943
  C        -2.597924     -1.369191     -0.029731
  N        -4.972718      2.118017     -0.212921
  N        -3.549047      0.004986     -2.093360
  C        -3.419178      1.178233      2.884318
  C        -5.261730     -0.234206      2.525480
  H        -2.558309      1.670928      2.449804
  C        -5.937177     -1.002905      1.514275
  C        -6.262139     -1.862625     -0.621311
  C        -2.005466     -2.251234      0.957907
  C        -2.154788     -1.700760     -1.296091
  H        -6.848933      1.265156     -0.146801
  C        -6.314654      2.205008     -0.218823
  C        -4.107232      0.760136     -3.059488
  C        -2.646363     -0.970411     -2.434197
  H        -4.819836      1.506031     -2.730155
  H        -6.718483      5.559190     -0.465882
  C        -6.233696      4.591144     -0.394388
  H        -3.087115      1.915935      4.868247
  C        -3.720205      1.306987      4.233298
  C        -5.613764     -0.134188      3.880521
  H        -6.486815     -0.664920      4.244983
  S        -7.358280     -2.016013      1.783452
  C        -7.333104     -2.479669      0.088739
  C        -6.128436     -2.164491     -1.993996
  H        -5.322714     -1.720757     -2.564703
  C        -2.181987     -2.283033      2.358367
  H        -2.847439     -1.572279      2.831473
  C        -1.125352     -3.213190      0.381837
  S        -1.020536     -3.053056     -1.364942
  C        -6.985316      3.420329     -0.311128
  H        -8.069274      3.437983     -0.315260
  C        -3.807760      0.591240     -4.404444
  H        -4.289294      1.220297     -5.144168
  C        -2.304567     -1.179984     -3.779318
  H        -1.589164     -1.954865     -4.033189
  C        -4.841089      0.637954      4.737247
  H        -5.105154      0.718075      5.787017
  H        -9.042399     -3.808680      0.032227
  C        -8.234351     -3.350906     -0.530825
  C        -7.020823     -3.030752     -2.612188
  H        -6.905795     -3.256645     -3.668441
  C        -1.511245     -3.223792      3.128996
  H        -1.657579     -3.239449      4.205213
  C        -0.446875     -4.160300      1.154893
  H         0.218538     -4.882867      0.691784
  C        -2.886542     -0.397470     -4.767378
  H        -2.629064     -0.554840     -5.810029
  C        -8.070698     -3.621353     -1.885976
  H        -8.760137     -4.296867     -2.384247
  C        -0.646063     -4.158433      2.532070
  H        -0.128961     -4.887828      3.148909
  C        -4.844299      4.506096     -0.382367
  H        -4.249935      5.408988     -0.441155
  C        -1.850670      4.131550     -0.380211
  H        -2.198670      5.150246     -0.496324
  C        -0.015677      2.560876     -0.219981
  C         1.424663      2.230721     -0.183156
  C         1.912401      1.034872     -0.739510
  C         2.348230      3.108506      0.411240
  C         3.269422      0.731590     -0.702556
  H         1.233333      0.350549     -1.239957
  C         3.703782      2.800068      0.450826
  H         2.001274      4.024642      0.880293
  C         4.196363      1.605551     -0.105874
  H         3.617648     -0.182777     -1.172956
  H         4.385051      3.482687      0.949362
  C         5.642393      1.279648     -0.065771
  C         6.618103      2.287675     -0.165726
  C         6.085612     -0.047574      0.074005
  C         7.974957      1.982210     -0.128651
  H         6.313597      3.320315     -0.308327
  C         7.442699     -0.353728      0.112781
  H         5.360978     -0.848316      0.188529
  C         8.417436      0.654815      0.011367
  H         8.700396      2.782559     -0.242542
  H         7.747680     -1.385950      0.257289
  C         9.861581      0.332278      0.049378
  C        10.369148     -0.840421     -0.540660
  C        10.803075      1.175677      0.657281
  H         9.690886     -1.520030     -1.054386
  C        12.147490      0.821607      0.659553
  H        10.485327      2.096955      1.136782
  C        12.544093     -0.381263      0.055040
  H        12.880561      1.479435      1.114243
  C        13.975589     -0.804460      0.044011
  C        14.831920     -0.475157      1.106993
  C        16.163290     -0.883929      1.058059
  H        14.457824      0.070006      1.967142
  C        15.676717     -1.896781     -1.053445
  C        16.602750     -1.610195     -0.047562
  H        16.840484     -0.645930      1.873317
  H        15.982278     -2.462975     -1.932182
  H        17.629823     -1.951026     -0.131338
  N        11.653990     -1.195001     -0.544381
  N        14.396692     -1.512492     -1.021654

99
IrC54N6H34F4 Ir(dfppy)1 E=-2910.5636855
  Ir       -4.046867      0.069105      0.048345
  C        -2.790011     -1.524219      0.072125
  N        -2.526114      1.660452     -0.010256
  N        -3.693228     -0.087734      2.100079
  C        -5.614309     -1.218776      0.019264
  N        -4.425203     -0.000364     -2.003778
  C        -2.998371      2.934325      0.038353
  C        -2.326108     -1.891046      1.372265
  C        -2.840715     -1.089360      2.487303
  C        -1.203080      1.441289     -0.042257
  H        -0.903183      0.401780     -0.106606
  C        -2.336230     -2.248652     -1.039959
  H        -2.662083     -2.013128     -2.047163
  C         3.076746      0.747948      0.618728
  H         3.448644     -0.118486      1.159031
  C        -3.711038      0.675658     -2.925878
  H        -2.890955      1.273610     -2.548847
  C        -6.148806     -1.469129     -1.281326
  C        -4.469887      3.091382      0.078174
  C        -4.244237      0.723966      3.024535
  H        -4.912276      1.488940      2.649237
  C        -5.475239     -0.791125     -2.393763
  C        -5.058702     -0.185258     -4.702892
  H        -5.311481     -0.263744     -5.755964
  C        -0.245536      2.466133     -0.020703
  C        -6.210617     -1.835286      1.129092
  H        -5.839952     -1.680366      2.136474
  C        -0.969529     -3.688861      0.389721
  H        -0.276058     -4.512599      0.510992
  C        -2.106776      4.013220      0.049017
  H        -2.470995      5.032190      0.094085
  C        -1.446646     -3.299212     -0.856280
  C         1.711499      1.033866      0.635323
  H         1.044782      0.392424      1.204867
  C        -2.547611     -1.259647      3.850629
  H        -1.877479     -2.048711      4.159538
  C         2.105201      2.979818     -0.739243
  H         1.740768      3.840959     -1.292853
  C        -1.428776     -2.964746      1.479072
  C        -6.495536      4.406460      0.116928
  H        -6.994409      5.370501      0.114193
  C        -5.799941     -0.886820     -3.757188
  H        -6.625995     -1.509750     -4.068103
  C        -7.229935      3.221257      0.161048
  H        -8.314046      3.223428      0.194099
  C        -7.305437     -2.669083      0.942534
  C        -3.987035      0.594887      4.382665
  H        -4.458510      1.272248      5.086218
  C        -3.991525      0.612101     -4.284007
  H        -3.384097      1.173071     -4.985723
  C        -3.120616     -0.418029      4.798953
  H        -2.893354     -0.554648      5.851903
  C        -0.736711      3.780571      0.022331
  H        -0.051816      4.621788      0.058311
  C         1.202653      2.155902     -0.043173
  C         3.469738      2.689242     -0.756336
  H         4.147841      3.335118     -1.307746
  C        -5.104724      4.339580      0.075173
  H        -4.524703      5.253185      0.037183
  C        -7.256682     -2.323468     -1.390834
  C        -7.858041     -2.939111     -0.303934
  H        -8.712420     -3.594077     -0.427209
  N        -5.197531      1.942727      0.120940
  C        -6.540510      2.012161      0.159540
  H        -7.064465      1.063792      0.193317
  C         5.440184      1.261320     -0.088551
  C         5.995456      0.440698     -1.082559
  C         6.291888      1.781800      0.898477
  C         7.360184      0.147230     -1.088628
  H         5.356724      0.033775     -1.862399
  C         7.656149      1.488015      0.893602
  H         5.882659      2.414370      1.682117
  C         8.216315      0.663474     -0.098962
  H         7.764510     -0.471565     -1.884901
  H         8.286170      1.886083      1.684444
  C         3.977237      1.570181     -0.076893
  C         9.664749      0.346577     -0.096886
  C        10.640696      1.287881      0.269329
  C        10.136716     -0.929978     -0.455671
  C        11.985990      0.934918      0.258098
  H        10.350872      2.298817      0.543006
  H         9.430597     -1.713604     -0.723937
  C        12.350185     -0.365701     -0.124660
  H        12.753991      1.649270      0.529771
  C        13.778588     -0.792788     -0.159207
  C        14.135956     -2.098455     -0.534385
  C        15.484264     -2.451939     -0.550554
  H        13.363116     -2.808601     -0.803480
  C        15.990926     -0.223389      0.166120
  C        16.439358     -1.497643     -0.193466
  H        15.783870     -3.456462     -0.837122
  H        16.701646      0.550155      0.451301
  H        17.500454     -1.727858     -0.191502
  N        11.424264     -1.280555     -0.474026
  N        14.700149      0.129152      0.186131
  F        -7.803073     -2.587413     -2.612040
  F        -7.873176     -3.258499      2.030681
  F        -0.956346     -3.346918      2.699940
  F        -1.014796     -3.990455     -1.946799
 
89
IrC46N8H34 Ir(ppy)2 E=-2315.7952410
  Ir       -2.827570     -0.210778      0.048648
  C        -1.463711     -1.700150      0.270093
  N        -1.413290      1.483086     -0.081591
  N        -2.584313     -0.179261      2.124078
  C        -4.305780     -1.604087      0.049764
  N        -3.082130     -0.475611     -2.008380
  C        -1.970846      2.719989     -0.163136
  C        -1.042114     -1.924517      1.610191
  C        -1.682028     -1.079486      2.622878
  C        -0.078803      1.355068     -0.047519
  H         0.289252      0.336127     -0.008225
  C        -0.876522     -2.492857     -0.731472
  H        -1.171106     -2.361442     -1.769348
  C         4.218466      1.005981      0.756088
  H         4.619332      0.195994      1.358592
  C        -2.366622      0.158873     -2.959693
  H        -1.605343      0.843808     -2.607136
  C        -4.754936     -1.993440     -1.242715
  C        -3.450204      2.777381     -0.200006
  C        -3.243534      0.645835      2.963249
  H        -3.949059      1.327783      2.505040
  C        -4.058659     -1.364318     -2.369032
  C        -3.573329     -0.949817     -4.705729
  H        -3.768111     -1.139064     -5.757158
  C         0.808003      2.442267     -0.085075
  C        -4.944430     -2.188573      1.157334
  H        -4.630622     -1.927393      2.164566
  C         0.494036     -3.664388      0.900414
  H         1.242403     -4.415651      1.137408
  C        -1.154016      3.856092     -0.211063
  H        -1.586293      4.847664     -0.264542
  C         0.088406     -3.458772     -0.425375
  C         2.839551      1.194050      0.715493
  H         2.203126      0.537732      1.301995
  C        -1.445461     -1.134805      4.005210
  H        -0.732094     -1.849459      4.399052
  C         3.141705      3.079277     -0.759323
  H         2.738047      3.879054     -1.374055
  C        -0.072014     -2.896843      1.916420
  C        -5.556877      3.948297     -0.364587
  H        -6.117066      4.871788     -0.473089
  C        -4.312157     -1.606152     -3.728118
  H        -5.085427     -2.310183     -4.012937
  C        -6.213690      2.722631     -0.250711
  H        -7.296037      2.652771     -0.265884
  C        -5.985574     -3.109467      0.996923
  C         5.084982      1.850756      0.039493
  C        -3.045791      0.628726      4.337261
  H        -3.602617      1.311869      4.969400
  C        -2.577387     -0.048334     -4.316139
  H        -1.972727      0.484634     -5.041854
  C        -2.125336     -0.281706      4.866722
  H        -1.943493     -0.326450      5.936387
  C         0.228125      3.718649     -0.170238
  H         0.852590      4.606334     -0.181935
  C         2.272552      2.235501     -0.042652
  C         4.520484      2.890601     -0.721199
  H         5.170446      3.548363     -1.288593
  C        -4.164409      3.974752     -0.339007
  H        -3.644916      4.920515     -0.431403
  C        -5.801765     -2.920094     -1.402205
  C        -6.418218     -3.478497     -0.284147
  H        -7.226019     -4.194567     -0.407869
  N        -4.102260      1.588867     -0.090387
  C        -5.446956      1.568403     -0.117500
  H        -5.906857      0.590743     -0.025660
  H        -6.140305     -3.209942     -2.393334
  H        -6.459931     -3.544019      1.874272
  H         0.524278     -4.056050     -1.223364
  H         0.245835     -3.060163      2.942794
  C         7.303749      0.740181      0.784724
  H         7.057227     -0.061792      1.462448
  C         6.539906      1.660312      0.079506
  N         7.404199      2.447651     -0.635910
  N         8.632506      2.063394     -0.411085
  N         8.583124      1.027997      0.454346
  C         9.816475      0.349779      0.867218
  H         9.744316      0.150881      1.939425
  H        10.627087      1.058685      0.692531
  C        10.044883     -0.946554      0.110386
  C        11.015542     -1.037964     -0.892364
  C         9.424879     -3.142000     -0.186166
  C        11.180421     -2.255154     -1.558353
  H        11.626230     -0.176558     -1.146068
  C        10.368215     -3.331398     -1.200754
  H         8.775358     -3.958294      0.123032
  H        11.927657     -2.357564     -2.340212
  H        10.459507     -4.296484     -1.689658
  N         9.262589     -1.980971      0.463065

95
IrC50N8H34S2 Ir(pybt)2 E=--3264.602724
  C         1.062950      3.672767     -0.841351
  C         0.400729      1.489932     -0.139483
  H         1.813543      4.432677     -1.034014
  H         0.601799      0.507887      0.271431
  N        -0.886124      1.745526     -0.417645
  C        -1.243102      2.960211     -0.913708
  Ir       -2.515037      0.302543     -0.167820
  C        -2.681909      3.159586     -1.195171
  N        -3.083107      0.988005      1.737415
  C        -4.204154     -0.810542      0.137439
  C        -1.364719     -1.295252      0.390102
  N        -3.494867      2.095719     -0.952586
  N        -1.958763     -0.443823     -2.055190
  C        -2.421113      1.906821      2.467948
  C        -4.268047      0.478791      2.206066
  H        -1.488893      2.268247      2.052043
  C        -4.846030     -0.498664      1.321811
  C        -4.944019     -1.830597     -0.581262
  C        -0.949793     -1.918877      1.632525
  C        -0.787365     -1.942941     -0.686551
  H        -5.410469      1.327415     -0.959839
  C        -4.816502      2.207415     -1.177794
  C        -2.337360      0.067732     -3.243193
  C        -1.083363     -1.500115     -2.023598
  H        -3.036410      0.894003     -3.208045
  H        -4.988249      5.399798     -2.304067
  C        -4.574594      4.471294     -1.923191
  H        -2.313030      3.100463      4.245160
  C        -2.888031      2.365002      3.693446
  C        -4.788406      0.910196      3.437497
  H        -5.726644      0.498383      3.794758
  S        -6.340766     -1.387932      1.623800
  C        -6.127885     -2.238157      0.102101
  C        -4.657132     -2.449663     -1.818121
  H        -3.765193     -2.170854     -2.364827
  C        -1.296689     -1.595721      2.963085
  H        -1.972309     -0.772434      3.157648
  C        -0.061027     -3.015909      1.429732
  S         0.265575     -3.298322     -0.272553
  C        -5.397649      3.375297     -1.663365
  H        -6.468531      3.414281     -1.830839
  C        -1.877669     -0.434432     -4.454113
  H        -2.218866      0.009437     -5.382829
  C        -0.584135     -2.044639     -3.218505
  H         0.107649     -2.879713     -3.176921
  C        -4.096632      1.855674      4.184428
  H        -4.490703      2.192570      5.138561
  H        -7.886202     -3.505994      0.125663
  C        -6.990871     -3.211923     -0.415056
  C        -5.510916     -3.417473     -2.335234
  H        -5.277067     -3.887371     -3.286793
  C        -0.778875     -2.330894      4.023384
  H        -1.055744     -2.073069      5.042098
  C         0.463704     -3.758451      2.494399
  H         1.138775     -4.590418      2.313719
  C        -0.982148     -1.510996     -4.437972
  H        -0.602995     -1.927670     -5.366300
  C        -6.674490     -3.798324     -1.638536
  H        -7.331345     -4.556917     -2.055503
  C         0.098914     -3.408113      3.792517
  H         0.494758     -3.973377      4.631900
  C        -3.206216      4.361688     -1.686088
  H        -2.557966      5.206873     -1.881862
  C        -0.269931      3.942976     -1.127131
  H        -0.541109      4.912896     -1.525291
  C         1.436030      2.417124     -0.334558
  C         2.837314      2.072716     -0.009263
  C         3.325209      0.764288     -0.186230
  C         3.724173      3.047720      0.484457
  C         4.645761      0.445241      0.117608
  H         2.678769     -0.009546     -0.590109
  C         5.043728      2.728681      0.792042
  H         3.375208      4.062085      0.656862
  C         5.529437      1.420706      0.613350
  H         4.990436     -0.571774     -0.046126
  H         5.706662      3.493739      1.182127
  C         6.922691      1.091999      0.937028
  C         7.586434     -0.126835      0.903149
  N         7.822063      2.037148      1.357041
  H         7.282661     -1.127469      0.638796
  N         8.846491      0.155012      1.305240
  N         8.979419      1.471639      1.574771
  C        10.001930     -0.742710      1.414924
  H         9.666956     -1.660866      1.903698
  H        10.718605     -0.236800      2.063484
  C        10.611667     -1.065420      0.062418
  C        11.798397     -0.458006     -0.360733
  N         9.941180     -1.955608     -0.688958
  C        12.310527     -0.788243     -1.617984
  H        12.308186      0.256822      0.278319
  C        10.438226     -2.260998     -1.895541
  C        11.617145     -1.708114     -2.404793
  H        13.231677     -0.334970     -1.973164
  H         9.871172     -2.984288     -2.477848
  H        11.976561     -1.996253     -3.387935

89
IrC46N8H30F4 Ir(dfppy)2 E=2712.759725
  Ir       -2.624495      0.111254      0.034863
  C        -1.312365     -1.428023      0.201486
  N        -1.162260      1.755044     -0.054322
  N        -2.356973      0.080443      2.105374
  C        -4.142127     -1.235221      0.012073
  N        -2.907758     -0.085219     -2.024300
  C        -1.683096      3.010222     -0.099944
  C        -0.889717     -1.701679      1.538118
  C        -1.482505     -0.861122      2.583584
  C         0.168121      1.585903     -0.030132
  H         0.507316      0.556729     -0.020889
  C        -0.786795     -2.196748     -0.847533
  H        -1.079027     -2.031931     -1.878876
  C         4.453506      1.086388      0.752384
  H         4.830900      0.249432      1.332757
  C        -2.173785      0.561006     -2.952243
  H        -1.391168      1.207369     -2.575565
  C        -4.612753     -1.571797     -1.293696
  C        -3.159501      3.112313     -0.124288
  C        -2.982133      0.915469      2.959224
  H        -3.664770      1.628125      2.513977
  C        -3.913636     -0.931946     -2.412945
  C        -3.412791     -0.443373     -4.733072
  H        -3.615451     -0.589512     -5.789748
  C         1.087000      2.646586     -0.042310
  C        -4.762770     -1.815539      1.128117
  H        -4.438878     -1.597177      2.139916
  C         0.572479     -3.497509      0.716468
  H         1.290577     -4.284898      0.912742
  C        -0.832274      4.121418     -0.124640
  H        -1.234776      5.126415     -0.152698
  C         0.132519     -3.199333     -0.567933
  F         0.633913     -3.934698     -1.598127
  C         3.080902      1.317095      0.720574
  H         2.426626      0.665983      1.293248
  C        -1.242889     -0.943881      3.965383
  H        -0.555456     -1.685388      4.345812
  C         3.436942      3.230107     -0.706377
  H         3.056641      4.057542     -1.298963
  C         0.042301     -2.730786      1.742595
  F         0.478877     -3.022913      3.001262
  C        -5.232624      4.347024     -0.237258
  H        -5.766344      5.289212     -0.312539
  C        -4.173892     -1.114767     -3.781267
  H        -4.965514     -1.781392     -4.091087
  C        -5.923972      3.137962     -0.157426
  H        -7.007849      3.099354     -0.167355
  C        -5.820614     -2.695915      0.942446
  F        -6.412740     -3.249018      2.036705
  C         5.343508      1.922587      0.054631
  C        -2.780076      0.871882      4.331998
  H        -3.309795      1.565056      4.976201
  C        -2.390443      0.411159     -4.315299
  H        -1.769387      0.951418     -5.021318
  C        -1.891047     -0.077516      4.840191
  H        -1.704698     -0.146278      5.907694
  C         0.545119      3.941310     -0.093603
  H         1.195886      4.809802     -0.086385
  C         2.544355      2.394443     -0.009216
  C         4.809240      2.998530     -0.677258
  H         5.477844      3.650785     -1.229030
  C        -3.839848      4.332871     -0.220222
  H        -3.293717      5.265638     -0.285410
  C        -5.686491     -2.468845     -1.402009
  F        -6.172567     -2.814441     -2.628327
  C        -6.312261     -3.048232     -0.308979
  H        -7.138998     -3.737877     -0.431514
  N        -3.845554      1.940064     -0.046161
  C        -5.190707      1.958676     -0.064558
  H        -5.680100      0.993700      0.001730
  C         6.791957      1.687234      0.084043
  C         7.531389      0.735519      0.773186
  N         7.675664      2.456725     -0.627082
  H         7.264935     -0.065994      1.443807
  N         8.816868      0.988336      0.438435
  N         8.892842      2.032436     -0.414654
  C        10.030972      0.267085      0.834885
  H         9.953853      0.048337      1.902853
  H        10.861537      0.955811      0.673871
  C        10.221855     -1.019392      0.051229
  C        11.197529     -1.121716     -0.945516
  N         9.402611     -2.034323      0.375389
  C        11.327666     -2.329371     -1.636173
  H        11.838660     -0.275986     -1.175800
  C         9.531757     -3.186023     -0.297413
  C        10.477118     -3.385220     -1.308279
  H        12.077783     -2.440044     -2.414136
  H         8.852764     -3.986530     -0.011112
  H        10.540529     -4.342188     -1.817139

160
IrNdC82N6H50S5O6F9 Ir(pybt)Nd E=-6962.5630289
  C        -6.587520     -4.133180     -1.505833
  C        -6.575946     -1.940984     -0.561811
  H        -6.095145     -5.056195     -1.794855
  H        -6.078979     -1.080266     -0.130462
  N        -7.900122     -1.815144     -0.733449
  C        -8.609908     -2.831333     -1.292265
  Ir       -9.062451     -0.061911     -0.125131
  C       -10.064466     -2.609209     -1.448975
  N        -9.028541      0.849577     -2.020137
  C       -10.317905      1.520000      0.203109
  C        -7.534334      0.971097      0.760149
  N       -10.547367     -1.430345     -0.970947
  N        -9.089971     -0.915268      1.797956
  C        -8.317011      0.422121     -3.081871
  C        -9.867005      1.926996     -2.158552
  H        -7.667135     -0.427531     -2.912530
  C       -10.544718      2.270101     -0.936186
  C       -11.077733      2.055680      1.316622
  C        -6.607613      2.021046      0.381578
  C        -7.273290      0.543981      2.049097
  H       -12.182688     -0.204521     -0.683226
  C       -11.860934     -1.160780     -1.079038
  C        -9.945822     -1.866572      2.221014
  C        -8.094516     -0.481541      2.637077
  H       -10.715742     -2.164772      1.520116
  H       -12.949514     -3.976027     -2.621326
  C       -12.280103     -3.258913     -2.156761
  H        -7.792657      0.655153     -5.147433
  C        -8.391716      1.034092     -4.326751
  C        -9.984002      2.580980     -3.396319
  H       -10.650939      3.431915     -3.489880
  S       -11.663649      3.620791     -0.736682
  C       -11.858370      3.193502      0.955421
  C       -11.142047      1.617598      2.657930
  H       -10.559157      0.761109      2.972006
  C        -6.513351      2.748177     -0.825776
  H        -7.207534      2.544907     -1.631355
  C        -5.674808      2.332710      1.414613
  S        -5.926842      1.355907      2.852113
  C       -12.762355     -2.047368     -1.661417
  H       -13.812892     -1.784606     -1.722187
  C        -9.867116     -2.433268      3.486995
  H       -10.585326     -3.190739      3.780864
  C        -7.966934     -1.023059      3.926981
  H        -7.175149     -0.668808      4.579084
  C        -9.244024      2.134234     -4.484027
  H        -9.326324      2.635898     -5.443552
  H       -13.254086      4.730955      1.578110
  C       -12.669337      3.865728      1.877821
  C       -11.945292      2.282461      3.577504
  H       -11.983682      1.936365      4.606902
  C        -5.538187      3.726463     -0.983587
  H        -5.478552      4.280302     -1.916649
  C        -4.690727      3.316544      1.259888
  H        -3.992995      3.536867      2.062999
  C        -8.855772     -2.001739      4.354294
  H        -8.766119     -2.423468      5.350901
  C       -12.707815      3.402054      3.190969
  H       -13.330256      3.911506      3.921575
  C        -4.628516      4.010815      0.053659
  H        -3.873170      4.779733     -0.084393
  C       -10.919961     -3.540568     -2.049786
  H       -10.532933     -4.475317     -2.435914
  C        -7.959459     -4.005613     -1.687840
  H        -8.515737     -4.826449     -2.123683
  C        -5.852070     -3.086354     -0.926841
  C        -4.389778     -3.161337     -0.712262
  C        -3.785537     -2.550638      0.402040
  C        -3.561313     -3.844922     -1.620938
  C        -2.407989     -2.618165      0.595998
  H        -4.396207     -2.045422      1.144916
  C        -2.183501     -3.908306     -1.426329
  H        -3.989247     -4.303245     -2.508226
  C        -1.575329     -3.295892     -0.314241
  H        -1.979578     -2.162015      1.483682
  H        -1.570538     -4.414077     -2.166716
  C        -0.106632     -3.358939     -0.108993
  C         0.630151     -4.506502     -0.456489
  C         0.596718     -2.270805      0.439800
  C         2.008721     -4.563651     -0.262561
  H         0.120409     -5.372933     -0.868403
  C         1.975374     -2.325727      0.632592
  H         0.064892     -1.362128      0.706974
  C         2.710156     -3.474107      0.285365
  H         2.545061     -5.461720     -0.556372
  H         2.478972     -1.469464      1.071850
  C         4.175186     -3.537467      0.492559
  C         4.987459     -2.404960      0.317907
  C         4.834698     -4.718081      0.866131
  H         4.553929     -1.462258     -0.000278
  C         6.213298     -4.720929      1.045327
  H         4.273219     -5.631547      1.038171
  C         6.943596     -3.538320      0.857954
  H         6.701843     -5.640723      1.341535
  C         8.420291     -3.471664      1.036759
  C         9.180105     -4.601993      1.372642
  C        10.560722     -4.484157      1.523123
  H         8.711466     -5.567479      1.515978
  C        10.338465     -2.160483      1.003718
  C        11.157856     -3.239175      1.335345
  H        11.155643     -5.354862      1.782798
  H        10.752840     -1.168428      0.857002
  H        12.228113     -3.097046      1.441992
  N         6.313630     -2.397911      0.496442
  N         9.008471     -2.266053      0.856313
  S         2.963520      2.238714      0.455942
  C         3.543731      1.737076      2.029329
  C         2.647269      2.097538      3.020949
  H         2.800351      1.891061      4.074185
  C         1.536864      2.916867      1.151227
  H         0.799317      3.391582      0.516058
  S         6.655543      4.565809     -2.001244
  S         3.630420     -0.167323     -3.099143
  O         7.429814     -0.295431      2.706468
  O         6.238065     -0.237112     -1.796940
  O         9.066139     -0.475890     -1.733784
  O         5.451499      0.832189      1.018412
  C         5.180341     -0.394000     -3.879671
  O         9.741091      0.955807      0.983967
  C         8.861619     -0.584269     -2.980978
  F         9.983407     -0.904288     -5.121796
  F        11.021686      0.239353     -3.586570
  F        10.802655     -1.919121     -3.377292
  C         1.501311      2.770610      2.519645
  H         0.689890      3.132134      3.142046
  C         6.393860     -0.384920     -3.050340
  C         4.837359      1.044782      2.113023
  O         7.767617      2.306348     -0.533727
  C         8.900094      5.693289     -1.376063
  H         9.889450      5.879682     -0.973989
  C         6.942257      6.184466     -2.527062
  H         6.190041      6.706015     -3.105783
  C         8.218488      4.499019     -1.215788
  C         7.662557     -0.548299     -3.682413
  H         7.696457     -0.658853     -4.756830
  C         5.329366      0.649313      3.391034
  H         4.728007      0.852422      4.265617
  C        10.164651     -0.792319     -3.783864
  F        12.502816      1.128867      1.041386
  F        11.592971      1.990758      2.824404
  F        12.379762      3.291917      1.264722
  C         8.604340      3.262232     -0.524637
  C        11.707634      2.136546      1.480345
  C        10.321219      2.073288      0.804834
  C         8.171553      6.655538     -2.124653
  H         8.539119      7.649632     -2.354845
  C         2.802385     -0.300898     -4.607755
  H         1.723143     -0.218227     -4.641345
  C         3.664864     -0.507404     -5.660403
  H         3.341554     -0.616455     -6.689975
  C         9.878389      3.194676      0.119228
  H        10.527359      4.057804      0.079879
  C         5.022132     -0.560710     -5.244676
  H         5.846627     -0.718058     -5.930679
  C         6.557078      0.019822      3.568842
  C         6.967873     -0.371063      5.006413
  F         7.163976     -1.710933      5.099344
  F         8.134697      0.224126      5.353597
  F         6.058463     -0.040542      5.955096
  Nd        7.621723     -0.035405      0.234365

160
IrGdC82N6H50S5O6F9 Ir(pybt)Gd E=-6964.9753471
  C        -6.566778     -4.028762     -1.711540
  C        -6.590796     -1.887629     -0.657268
  H        -6.061268     -4.931686     -2.038615
  H        -6.108461     -1.045481     -0.175565
  N        -7.914011     -1.766275     -0.840286
  C        -8.604933     -2.758964     -1.461607
  Ir       -9.107812     -0.066837     -0.142154
  C       -10.059574     -2.544239     -1.627364
  N        -9.061410      0.964238     -1.974476
  C       -10.388046      1.475519      0.268748
  C        -7.605280      0.926340      0.828655
  N       -10.563246     -1.399527     -1.091224
  N        -9.152350     -1.038154      1.722991
  C        -8.330127      0.614746     -3.051147
  C        -9.911869      2.038119     -2.055557
  H        -7.670916     -0.235240     -2.926200
  C       -10.609355      2.294533     -0.823146
  C       -11.167538      1.930826      1.404355
  C        -6.685169      2.007256      0.529604
  C        -7.358458      0.423488      2.092946
  H       -12.216874     -0.209702     -0.760447
  C       -11.878147     -1.138610     -1.204290
  C       -10.003716     -2.022581      2.072635
  C        -8.175999     -0.645442      2.603551
  H       -10.758637     -2.283912      1.341548
  H       -12.910934     -3.874240     -2.918673
  C       -12.256851     -3.177154     -2.404428
  H        -7.781468      0.985838     -5.090038
  C        -8.396488      1.303920     -4.255441
  C       -10.021148      2.768341     -3.250647
  H       -10.698436      3.614904     -3.299317
  S       -11.745326      3.618168     -0.552225
  C       -11.955668      3.081834      1.106688
  C       -11.244322      1.406627      2.713790
  H       -10.657110      0.537021      2.979995
  C        -6.581049      2.807856     -0.629519
  H        -7.260381      2.646901     -1.457075
  C        -5.771680      2.264867      1.594376
  S        -6.033369      1.198508      2.964942
  C       -12.760472     -2.000725     -1.849254
  H       -13.812982     -1.746324     -1.911344
  C        -9.938995     -2.664825      3.302774
  H       -10.652800     -3.446656      3.537657
  C        -8.063190     -1.263251      3.860054
  H        -7.286891     -0.940396      4.546127
  C        -9.261128      2.401232     -4.354248
  H        -9.337513      2.962046     -5.280970
  H       -13.374035      4.563425      1.809119
  C       -12.784453      3.685961      2.059905
  C       -12.065600      2.003436      3.663602
  H       -12.113325      1.591259      4.667969
  C        -5.615212      3.804528     -0.711540
  H        -5.547791      4.415208     -1.607876
  C        -4.797183      3.267081      1.515969
  H        -4.114781      3.445737      2.342308
  C        -8.947182     -2.275864      4.211793
  H        -8.868840     -2.756379      5.182403
  C       -12.834392      3.138556      3.340006
  H       -13.470705      3.594399      4.093719
  C        -4.724974      4.034686      0.355597
  H        -3.977032      4.819077      0.277113
  C       -10.895191     -3.449479     -2.292754
  H       -10.491615     -4.356538     -2.725320
  C        -7.936926     -3.904842     -1.907634
  H        -8.478505     -4.707492     -2.392906
  C        -5.850090     -3.005899     -1.069601
  C        -4.390579     -3.081215     -0.836806
  C        -3.805911     -2.520041      0.313509
  C        -3.545316     -3.719516     -1.762869
  C        -2.431219     -2.592934      0.526230
  H        -4.429581     -2.050618      1.068974
  C        -2.170814     -3.788944     -1.548978
  H        -3.957118     -4.137233     -2.677397
  C        -1.582414     -3.227565     -0.399919
  H        -2.018152     -2.176523      1.440399
  H        -1.544536     -4.259060     -2.301626
  C        -0.116918     -3.299237     -0.175534
  C         0.624162     -4.431779     -0.560870
  C         0.579307     -2.234711      0.426065
  C         2.000771     -4.495779     -0.356167
  H         0.119284     -5.280732     -1.013147
  C         1.956401     -2.296121      0.629128
  H         0.043502     -1.338218      0.724796
  C         2.695941     -3.427947      0.240344
  H         2.540965     -5.380548     -0.681713
  H         2.455380     -1.457871      1.106884
  C         4.161178     -3.495628      0.445502
  C         4.970340     -2.356557      0.304556
  C         4.823638     -4.688120      0.773145
  H         4.534310     -1.402996      0.026779
  C         6.204057     -4.696834      0.936360
  H         4.263648     -5.607058      0.918675
  C         6.932350     -3.509134      0.777032
  H         6.696856     -5.626196      1.193088
  C         8.411859     -3.449401      0.924175
  C         9.175676     -4.583622      1.236409
  C        10.560056     -4.470825      1.350458
  H         8.706803     -5.547362      1.390565
  C        10.331618     -2.144128      0.844537
  C        11.155582     -3.227067      1.149480
  H        11.159014     -5.343913      1.592229
  H        10.744048     -1.153078      0.690273
  H        12.228851     -3.088732      1.227003
  N         6.299005     -2.355825      0.465949
  N         8.997734     -2.244567      0.733804
  S         3.014337      2.209770      0.615602
  C         3.644698      1.668128      2.156036
  C         2.785961      2.011893      3.186196
  H         2.973591      1.779256      4.228334
  C         1.617899      2.881584      1.375333
  H         0.862699      3.376190      0.777116
  S         6.444121      4.477567     -1.936861
  S         3.569820     -0.089747     -2.985789
  O         7.543035     -0.379979      2.640609
  O         6.199966     -0.206302     -1.727867
  O         9.010769     -0.425139     -1.708301
  O         5.502937      0.760426      1.059871
  C         5.110905     -0.245110     -3.800127
  O         9.675770      0.916095      0.933710
  C         8.800440     -0.466376     -2.958694
  F         9.909886     -0.667417     -5.118548
  F        10.957499      0.389954     -3.528677
  F        10.739404     -1.776696     -3.437382
  C         1.628384      2.703881      2.740497
  H         0.841572      3.056112      3.398797
  C         6.336588     -0.277048     -2.989602
  C         4.935390      0.966277      2.180412
  O         7.644113      2.232834     -0.516360
  C         8.666286      5.659711     -1.333748
  H         9.656610      5.868306     -0.945249
  C         6.672861      6.113214     -2.438135
  H         5.894534      6.622411     -2.992845
  C         8.023461      4.443005     -1.183259
  C         7.596787     -0.395441     -3.647895
  H         7.619316     -0.446294     -4.727008
  C         5.477245      0.554717      3.432532
  H         4.915029      0.749284      4.334651
  C        10.099197     -0.629341     -3.777657
  F        12.432094      1.124234      0.930706
  F        11.557121      1.982186      2.732957
  F        12.288551      3.286488      1.149079
  C         8.459303      3.206798     -0.521199
  C        11.636129      2.123980      1.385811
  C        10.234212      2.042869      0.745978
  C         7.895219      6.613439     -2.050060
  H         8.228552      7.622309     -2.267791
  C         2.722142     -0.131718     -4.488764
  H         1.641635     -0.060625     -4.502146
  C         3.572052     -0.255761     -5.564321
  H         3.235622     -0.298455     -6.594585
  C         9.754210      3.160927      0.081045
  H        10.386218      4.035829      0.027561
  C         4.935531     -0.320638     -5.171090
  H         5.752204     -0.419603     -5.877088
  C         6.709742     -0.079382      3.546259
  C         7.182372     -0.497224      4.956412
  F         7.370628     -1.840120      5.017946
  F         8.368488      0.082554      5.260614
  F         6.318997     -0.175794      5.950103
  Gd        7.604360     -0.066718      0.226241

160
IrYbC82N6H50S5O6F9 Ir(pybt)Yb E=-6968.4875569
  C        -6.630029     -3.966415     -1.825669
  C        -6.661579     -1.852694     -0.717627
  H        -6.120095     -4.855877     -2.181440
  H        -6.181612     -1.018258     -0.220443
  N        -7.988123     -1.740325     -0.880959
  C        -8.677143     -2.724193     -1.518260
  Ir       -9.189151     -0.068571     -0.130052
  C       -10.135675     -2.520177     -1.660671
  N        -9.173658      1.002113     -1.939712
  C       -10.479258      1.451474      0.328687
  C        -7.685280      0.918462      0.845087
  N       -10.643763     -1.394053     -1.090564
  N        -9.201552     -1.081114      1.713189
  C        -8.450667      0.683241     -3.031393
  C       -10.035585      2.068857     -1.988134
  H        -7.781296     -0.162290     -2.931924
  C       -10.721242      2.291817     -0.742477
  C       -11.250036      1.873620      1.482854
  C        -6.782441      2.017840      0.561140
  C        -7.416651      0.388667      2.093881
  H       -12.304878     -0.229994     -0.709844
  C       -11.962621     -1.144299     -1.180454
  C       -10.039963     -2.080606      2.050918
  C        -8.217029     -0.700035      2.589789
  H       -10.802085     -2.331592      1.323729
  H       -12.989677     -3.847304     -2.949169
  C       -12.336177     -3.156430     -2.425874
  H        -7.927840      1.103832     -5.067415
  C        -8.537030      1.397515     -4.219696
  C       -10.165402      2.823111     -3.166136
  H       -10.851418      3.663641     -3.189645
  S       -11.866719      3.597952     -0.429125
  C       -12.052483      3.023144      1.219797
  C       -11.306944      1.319473      2.780972
  H       -10.709059      0.449394      3.020884
  C        -6.702939      2.847446     -0.579379
  H        -7.390388      2.697593     -1.402300
  C        -5.859114      2.261518      1.620650
  S        -6.090464      1.159406      2.968232
  C       -12.844520     -1.999571     -1.835014
  H       -13.900294     -1.754779     -1.877235
  C        -9.953689     -2.750347      3.264955
  H       -10.657866     -3.543411      3.491082
  C        -8.082011     -1.346158      3.829769
  H        -7.299100     -1.033293      4.512887
  C        -9.413810      2.487611     -4.285502
  H        -9.506094      3.067397     -5.199001
  H       -13.476774      4.474809      1.970996
  C       -12.875881      3.597923      2.195558
  C       -12.122759      1.887177      3.753078
  H       -12.155223      1.452308      4.748435
  C        -5.751153      3.858479     -0.648837
  H        -5.702819      4.491545     -1.530762
  C        -4.898454      3.277877      1.554695
  H        -4.207815      3.445138      2.376558
  C        -8.952921     -2.374107      4.169479
  H        -8.857471     -2.876374      5.127474
  C       -12.905769      3.021822      3.463635
  H       -13.537540      3.454660      4.234541
  C        -4.850656      4.074349      0.412659
  H        -4.113775      4.870071      0.344226
  C       -10.970494     -3.417059     -2.338201
  H       -10.563002     -4.308405     -2.798736
  C        -8.003802     -3.852049     -2.000696
  H        -8.543542     -4.648436     -2.498306
  C        -5.914974     -2.952228     -1.168234
  C        -4.451797     -3.018999     -0.956809
  C        -3.856321     -2.476604      0.196932
  C        -3.613767     -3.632344     -1.906116
  C        -2.478833     -2.545836      0.391809
  H        -4.473306     -2.025911      0.969035
  C        -2.236465     -3.698302     -1.709960
  H        -4.033932     -4.033885     -2.824044
  C        -1.637651     -3.157956     -0.556215
  H        -2.057313     -2.145862      1.309423
  H        -1.616809     -4.150068     -2.479191
  C        -0.170165     -3.231618     -0.346120
  C         0.568698     -4.355434     -0.760189
  C         0.529717     -2.180720      0.274778
  C         1.945727     -4.425852     -0.560694
  H         0.061370     -5.193703     -1.229301
  C         1.907261     -2.248792      0.472919
  H        -0.003807     -1.290246      0.594853
  C         2.644126     -3.373570      0.059453
  H         2.483250     -5.304483     -0.906645
  H         2.408029     -1.422290      0.968558
  C         4.108217     -3.453908      0.269880
  C         4.925745     -2.316863      0.165408
  C         4.759067     -4.659533      0.571925
  H         4.500300     -1.353633     -0.092083
  C         6.137481     -4.681972      0.746904
  H         4.191293     -5.577629      0.689244
  C         6.873693     -3.494947      0.626659
  H         6.622876     -5.620502      0.983649
  C         8.350576     -3.446681      0.788326
  C         9.109748     -4.593322      1.063494
  C        10.493465     -4.487357      1.188797
  H         8.637507     -5.560871      1.178769
  C        10.271132     -2.143396      0.763552
  C        11.091337     -3.238029      1.033948
  H        11.090134     -5.369351      1.402290
  H        10.685797     -1.149647      0.644825
  H        12.164501     -3.104283      1.120570
  N         6.252889     -2.328851      0.340499
  N         8.937578     -2.236579      0.644929
  S         3.072170      2.239500      0.456515
  C         3.629434      1.646056      2.005730
  C         2.741619      1.988463      3.011410
  H         2.884018      1.726465      4.053759
  C         1.665510      2.930023      1.179645
  H         0.946163      3.457656      0.565692
  S         6.448047      4.386111     -1.882286
  S         3.694727     -0.127531     -3.084501
  O         7.423526     -0.535586      2.544507
  O         6.272557     -0.208386     -1.714784
  O         9.054082     -0.300524     -1.560537
  O         5.504599      0.713064      0.961332
  C         5.276645     -0.129000     -3.832144
  O         9.490013      0.818161      1.123318
  C         8.922920     -0.222221     -2.820066
  F        10.166307     -0.142659     -4.910926
  F        11.071359      0.770000     -3.152718
  F        10.941612     -1.399974     -3.309516
  C         1.619879      2.720973      2.539705
  H         0.817983      3.078824      3.176412
  C         6.465850     -0.156036     -2.969577
  C         4.898522      0.908588      2.063046
  O         7.586221      2.134061     -0.419375
  C         8.623934      5.576608     -1.142417
  H         9.589353      5.787340     -0.696531
  C         6.694649      6.027329     -2.356448
  H         5.946198      6.536495     -2.950878
  C         7.981339      4.354955     -1.039209
  C         7.758953     -0.138314     -3.571133
  H         7.839349     -0.080729     -4.647169
  C         5.379950      0.448114      3.321894
  H         4.797014      0.636484      4.212004
  C        10.274214     -0.245892     -3.564594
  F        12.258850      1.029832      1.272353
  F        11.265254      1.785870      3.058730
  F        12.079419      3.176783      1.593714
  C         8.388222      3.116593     -0.363578
  C        11.425483      1.999075      1.729299
  C        10.069252      1.942793      0.997201
  C         7.889349      6.531634     -1.894581
  H         8.228199      7.544219     -2.084840
  C         2.917989     -0.100007     -4.625676
  H         1.836797     -0.090518     -4.685936
  C         3.820563     -0.089877     -5.664793
  H         3.533243     -0.071676     -6.710520
  C         9.640683      3.073755      0.320922
  H        10.271183      3.951248      0.325266
  C         5.166829     -0.106800     -5.211677
  H         6.018523     -0.104528     -5.882298
  C         6.583801     -0.235727      3.443997
  C         7.009511     -0.717626      4.847721
  F         7.166823     -2.065509      4.863843
  F         8.198855     -0.176305      5.205570
  F         6.125534     -0.413139      5.828513
  Yb        7.563359     -0.114485      0.232393

146
Ir2C80N8H50S2F4 Ir3 E=-4921.2452969
  C        -5.426574044   4.214545044   0.963691176
  C        -5.519468782   1.914494171   0.331827177
  H        -4.891730524   5.145593821   1.121891821
  H        -5.064430726   0.981317372   0.021796256
  N        -6.847313091   1.874509443   0.518044985
  C        -7.506569252   2.989262027   0.932204436
  Ir       -8.093564830   0.110420552   0.156077728
  C        -8.967959377   2.857227139   1.124139411
  N        -8.080196543  -0.540197709   2.156740551
  C        -9.423017521  -1.441372594   0.048989781
  C        -6.621616931  -1.098248636  -0.592417947
  N        -9.507198403   1.646844706   0.814741946
  N        -8.107337832   0.699746052  -1.863032456
  C        -7.341456795  -0.006132177   3.149500809
  C        -8.966266063  -1.548415229   2.442300221
  H        -6.654118838   0.781176450   2.865488183
  C        -9.670301679  -2.021566239   1.279629647
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