59
Parent 140
Fe                 0.395189   -0.448185    0.125227
N                -0.226669    0.531846    1.975170
C                 0.730627    0.807788    2.875587
C                 0.449883    1.571706    4.008322
C                -0.849349    2.037696    4.187482
C                -1.833980    1.725652    3.256756
C                -1.485244    0.951128    2.147625
H                -2.847906    2.070859    3.402370
H                -1.094873    2.637501    5.055670
H                 1.217816    1.805410    4.732327
H                 1.094202   -3.261356    1.260534
H                 3.362992   -1.398753    0.033391
H                 1.186327    2.610468    1.161777
H                -2.301879   -1.499337   -1.476507
N                 2.175396   -0.372354    1.364885
C                -2.441545    0.497909    1.111600
N                 0.554314   -2.493741   -0.570990
N                 0.017649   -0.358567   -2.025894
C                 3.348927   -0.894456    0.992933
C                 0.281430   -2.727168   -1.874194
N                 0.467051    1.781963   -0.581717
C                 4.490588   -0.804232    1.782677
H                 5.421148   -1.240818    1.442644
C                 2.075407    0.266445    2.551913
N                -1.927290   -0.322772    0.172581
C                -0.066419   -1.528749   -2.679548
C                 0.881604   -3.515115    0.228181
C                -0.041762    2.008436   -1.809984
C                 4.397200   -0.148030    3.006204
H                 5.262218   -0.058622    3.652766
C                -0.260180    0.799102   -2.636116
C                 0.332878   -4.015598   -2.402598
H                 0.120198   -4.194303   -3.447749
C                -0.798985   -0.384169   -4.650139
H                -1.129024   -0.393260   -5.682033
C                -4.630724    0.340345    0.136700
H                -5.680312    0.609844    0.121656
C                -3.788802    0.859503    1.115521
H                -4.180855    1.532540    1.865850
C                -0.307441    3.297823   -2.271616
H                -0.733141    3.459510   -3.252617
C                 0.760069    2.829525    0.191632
C                -0.686477    0.821107   -3.966338
H                -0.916592    1.752212   -4.464955
C                -0.479106   -1.578466   -4.011011
H                -0.559097   -2.518276   -4.539270
C                -2.745895   -0.829382   -0.752014
C                 0.541712    4.148067   -0.198285
H                 0.800080    4.959983    0.470043
C                 3.175634    0.393730    3.397804
H                 3.087890    0.901672    4.348536
C                -0.016093    4.382755   -1.450359
H                -0.216185    5.392520   -1.789326
C                -4.104665   -0.532038   -0.809918
H                -4.722911   -0.973095   -1.581809
C                 0.949915   -4.827734   -0.226990
H                 1.218180   -5.625042    0.454490
C                 0.670414   -5.077275   -1.567183
H                 0.715917   -6.085040   -1.962896
59
Parent 141
Fe                 0.386938   -0.433390    0.119762
N                -0.229411    0.525967    1.981308
C                 0.729946    0.796095    2.881351
C                 0.451332    1.551241    4.020466
C                -0.847788    2.014973    4.206231
C                -1.834185    1.710292    3.274936
C                -1.487579    0.944901    2.158817
H                -2.847564    2.055281    3.424729
H                -1.091650    2.608153    5.079427
H                 1.221045    1.780399    4.744040
H                 1.080058   -3.242252    1.271434
H                 3.357418   -1.379618    0.011770
H                 1.127398    2.624201    1.169941
H                -2.306249   -1.450678   -1.501914
N                 2.172213   -0.366670    1.355739
C                -2.445157    0.504663    1.118220
N                 0.551098   -2.483096   -0.566763
N                 0.021435   -0.355047   -2.032218
C                 3.344885   -0.885396    0.976542
C                 0.286139   -2.722487   -1.870376
N                 0.442042    1.790040   -0.584643
C                 4.487643   -0.804439    1.765770
H                 5.417518   -1.237819    1.419797
C                 2.074245    0.258697    2.549903
N                -1.931326   -0.300616    0.165639
C                -0.056389   -1.527418   -2.682713
C                 0.873437   -3.500728    0.239037
C                -0.048093    2.012351   -1.821479
C                 4.396279   -0.161802    2.996646
H                 5.262189   -0.080179    3.643044
C                -0.253143    0.800645   -2.647791
C                 0.340508   -4.013230   -2.392747
H                 0.133967   -4.196503   -3.438349
C                -0.772605   -0.389321   -4.662972
H                -1.093502   -0.401808   -5.697711
C                -4.635413    0.359982    0.143591
H                -5.685356    0.628357    0.134277
C                -3.792894    0.864252    1.129693
H                -4.185080    1.524327    1.891366
C                -0.309872    3.299998   -2.289900
H                -0.719342    3.458500   -3.278286
C                 0.717401    2.840021    0.192072
C                -0.667283    0.818204   -3.981934
H                -0.894583    1.747398   -4.485364
C                -0.457916   -1.581546   -4.017366
H                -0.532862   -2.523104   -4.543299
C                -2.750373   -0.793048   -0.766254
C                 0.500503    4.157008   -0.203890
H                 0.743928    4.971006    0.467501
C                 3.175481    0.376059    3.395908
H                 3.088925    0.872962    4.352590
C                -0.035949    4.387479   -1.465988
H                -0.233296    5.395919   -1.810439
C                -4.109484   -0.496058   -0.817856
H                -4.728112   -0.924968   -1.596260
C                 0.944103   -4.815475   -0.209690
H                 1.207944   -5.609705    0.477103
C                 0.672621   -5.071155   -1.550390
H                 0.720128   -6.080788   -1.941084
59
Parent 142
Fe                 0.377445   -0.417484    0.114176
N                -0.233637    0.521582    1.987012
C                 0.727217    0.786456    2.886977
C                 0.449582    1.531749    4.032828
C                -0.849995    1.991580    4.225047
C                -1.837712    1.693298    3.293037
C                -1.492072    0.937930    2.169840
H                -2.851102    2.036335    3.447161
H                -1.093086    2.577317    5.103471
H                 1.220565    1.756650    4.756402
H                 1.066324   -3.222584    1.280522
H                 3.350873   -1.358954   -0.008020
H                 1.079705    2.634684    1.174676
H                -2.309651   -1.408819   -1.523050
N                 2.167502   -0.359193    1.347440
C                -2.450343    0.508279    1.125290
N                 0.546850   -2.471579   -0.563668
N                 0.024518   -0.350618   -2.038940
C                 3.339669   -0.873869    0.961376
C                 0.288428   -2.716838   -1.867367
N                 0.422048    1.797416   -0.588957
C                 4.483678   -0.800335    1.749602
H                 5.413117   -1.230093    1.397964
C                 2.071410    0.254009    2.547930
N                -1.935887   -0.282246    0.160621
C                -0.048724   -1.524928   -2.686287
C                 0.864505   -3.485629    0.248325
C                -0.050864    2.017030   -1.833203
C                 4.394163   -0.169955    2.986945
H                 5.261069   -0.094601    3.632767
C                -0.245947    0.803475   -2.659456
C                 0.344461   -4.009869   -2.383787
H                 0.142919   -4.197525   -3.429604
C                -0.749370   -0.392320   -4.675192
H                -1.062161   -0.407743   -5.712372
C                -4.641495    0.371879    0.151375
H                -5.692147    0.637588    0.147342
C                -3.799011    0.863913    1.143719
H                -4.192080    1.511568    1.915520
C                -0.306162    3.303668   -2.307608
H                -0.700601    3.460204   -3.302393
C                 0.684308    2.848835    0.190438
C                -0.649308    0.817288   -3.996921
H                -0.873198    1.744923   -4.504738
C                -0.440315   -1.582870   -4.023710
H                -0.511505   -2.526007   -4.547388
C                -2.754755   -0.763038   -0.777543
C                 0.471723    4.164901   -0.210909
H                 0.703844    4.980240    0.462846
C                 3.173799    0.363410    3.393484
H                 3.088271    0.850377    4.355377
C                -0.045263    4.392777   -1.481543
H                -0.237790    5.400478   -1.830820
C                -4.114608   -0.468459   -0.823274
H                -4.733089   -0.887266   -1.607273
C                 0.936409   -4.802518   -0.194046
H                 1.196140   -5.593784    0.497729
C                 0.671443   -5.064203   -1.534902
H                 0.720041   -6.075696   -1.920628
59
Parent 143
Fe                 0.380980   -0.416411    0.113081
N                -0.217406    0.510717    1.995711
C                 0.747795    0.771666    2.892163
C                 0.475273    1.510288    4.043581
C                -0.823741    1.967723    4.245000
C                -1.815883    1.674031    3.316191
C                -1.475233    0.925646    2.186830
H                -2.828598    2.015927    3.477112
H                -1.062929    2.548337    5.127890
H                 1.249820    1.731896    4.764382
H                 1.072649   -3.214545    1.298404
H                 3.354731   -1.361526   -0.025895
H                 1.057028    2.632055    1.168802
H                -2.306113   -1.381588   -1.528539
N                 2.179090   -0.366827    1.340047
C                -2.437896    0.504233    1.142796
N                 0.554457   -2.477274   -0.551657
N                 0.034726   -0.367933   -2.041011
C                 3.348944   -0.880164    0.945389
C                 0.296777   -2.732455   -1.853418
N                 0.417997    1.787139   -0.597794
C                 4.497479   -0.809974    1.727376
H                 5.424831   -1.238455    1.368711
C                 2.090129    0.241311    2.543492
N                -1.926811   -0.275023    0.167033
C                -0.038207   -1.546174   -2.680996
C                 0.871048   -3.485246    0.268141
C                -0.043106    2.000614   -1.847765
C                 4.415205   -0.184534    2.967725
H                 5.285824   -0.111844    3.608837
C                -0.233764    0.782704   -2.668903
C                 0.351948   -4.029329   -2.360152
H                 0.150641   -4.224582   -3.404646
C                -0.732650   -0.425104   -4.678539
H                -1.042870   -0.446620   -5.716382
C                -4.633200    0.375710    0.177026
H                -5.684252    0.639820    0.180851
C                -3.786975    0.857460    1.171262
H                -4.177625    1.495498    1.952225
C                -0.292240    3.285033   -2.331043
H                -0.676105    3.436948   -3.330660
C                 0.672214    2.842116    0.179521
C                -0.633418    0.788704   -4.007508
H                -0.855879    1.713231   -4.521593
C                -0.426648   -1.612021   -4.018974
H                -0.497479   -2.558408   -4.536865
C                -2.749046   -0.745544   -0.773472
C                 0.464023    4.156241   -0.230422
H                 0.689046    4.974796    0.441830
C                 3.197205    0.347204    3.383371
H                 3.117021    0.830152    4.347762
C                -0.039003    4.378069   -1.507688
H                -0.226932    5.384135   -1.864084
C                -4.109412   -0.452046   -0.809926
H                -4.730652   -0.862154   -1.596331
C                 0.942224   -4.805588   -0.164127
H                 1.201023   -5.591705    0.533851
C                 0.677613   -5.077424   -1.503041
H                 0.725509   -6.091931   -1.880877
59
Parent 144
Fe                 0.368689   -0.402800    0.108989
N                -0.223188    0.506862    2.001616
C                 0.743747    0.763008    2.897609
C                 0.472227    1.490815    4.056131
C                -0.827569    1.942593    4.265079
C                -1.821354    1.654529    3.336231
C                -1.481629    0.917339    2.199263
H                -2.834349    1.993025    3.502470
H                -1.066012    2.514896    5.153583
H                 1.248250    1.708593    4.776539
H                 1.054694   -3.198057    1.307324
H                 3.345395   -1.340671   -0.045434
H                 1.014321    2.640181    1.172389
H                -2.311708   -1.334429   -1.550948
N                 2.172256   -0.359204    1.332140
C                -2.445226    0.506333    1.151800
N                 0.547705   -2.467946   -0.548616
N                 0.038473   -0.364714   -2.047085
C                 3.341850   -0.866803    0.929540
C                 0.297707   -2.728256   -1.850674
N                 0.401678    1.792948   -0.602236
C                 4.492971   -0.800073    1.708077
H                 5.420056   -1.223598    1.342866
C                 2.086226    0.239121    2.540542
N                -1.933437   -0.255918    0.162857
C                -0.029990   -1.544544   -2.684517
C                 0.858627   -3.472793    0.277045
C                -0.042586    2.004177   -1.858852
C                 4.413629   -0.184539    2.953571
H                 5.286316   -0.114863    3.592198
C                -0.223579    0.784712   -2.680075
C                 0.354343   -4.027136   -2.352008
H                 0.158807   -4.226248   -3.396882
C                -0.704169   -0.427744   -4.691338
H                -1.004461   -0.451563   -5.732048
C                -4.641938    0.385615    0.188026
H                -5.693952    0.645681    0.198296
C                -3.795527    0.853915    1.188526
H                -4.187084    1.477409    1.980679
C                -0.285226    3.287750   -2.347391
H                -0.654684    3.438015   -3.352671
C                 0.643641    2.849065    0.177499
C                -0.610065    0.787775   -4.022535
H                -0.827048    1.711159   -4.541008
C                -0.406202   -1.613430   -4.025813
H                -0.473336   -2.561132   -4.541831
C                -2.755607   -0.712956   -0.784443
C                 0.440030    4.162424   -0.237195
H                 0.654421    4.982093    0.437166
C                 3.195833    0.341029    3.377578
H                 3.117667    0.816007    4.346094
C                -0.044307    4.382106   -1.522020
H                -0.227468    5.387551   -1.882605
C                -4.116934   -0.423151   -0.813853
H                -4.738010   -0.821729   -1.606290
C                 0.930988   -4.794998   -0.149430
H                 1.184951   -5.578508    0.553250
C                 0.673764   -5.072097   -1.488715
H                 0.722655   -6.088232   -1.862035
59
Parent 145
Fe                 0.353589   -0.390835    0.105943
N                -0.231001    0.503583    2.007598
C                 0.737655    0.755922    2.902763
C                 0.466758    1.472765    4.068251
C                -0.834193    1.917537    4.284909
C                -1.829636    1.633941    3.356398
C                -1.490402    0.908155    2.211988
H                -2.843213    1.967896    3.528200
H                -1.072191    2.481332    5.178958
H                 1.244197    1.687541    4.788065
H                 1.033022   -3.184579    1.315627
H                 3.333651   -1.318592   -0.064668
H                 0.978368    2.645844    1.176189
H                -2.317894   -1.291038   -1.570636
N                 2.163175   -0.350495    1.324466
C                -2.454733    0.505901    1.161632
N                 0.538294   -2.460086   -0.545769
N                 0.042820   -0.361689   -2.052542
C                 3.332840   -0.850801    0.913258
C                 0.296726   -2.724514   -1.848425
N                 0.389478    1.797691   -0.605904
C                 4.487454   -0.784121    1.686669
H                 5.414530   -1.201488    1.314385
C                 2.080607    0.239903    2.536822
N                -1.941635   -0.239200    0.160127
C                -0.022680   -1.542731   -2.687893
C                 0.842976   -3.462497    0.285058
C                -0.037749    2.007687   -1.868770
C                 4.411593   -0.176597    2.936313
H                 5.287068   -0.107180    3.571140
C                -0.211471    0.787087   -2.690108
C                 0.354915   -4.025000   -2.345329
H                 0.165823   -4.227149   -3.390820
C                -0.676099   -0.428702   -4.703076
H                -0.967014   -0.454098   -5.746410
C                -4.652892    0.389492    0.200467
H                -5.706172    0.644019    0.217202
C                -3.806625    0.845987    1.206561
H                -4.199594    1.454744    2.009386
C                -0.271113    3.290973   -2.362341
H                -0.626111    3.440468   -3.372935
C                 0.621969    2.854358    0.176010
C                -0.585345    0.788159   -4.036117
H                -0.795929    1.710837   -4.558482
C                -0.387193   -1.613709   -4.032289
H                -0.451952   -2.562440   -4.546751
C                -2.763366   -0.684279   -0.793346
C                 0.425961    4.167422   -0.243278
H                 0.631946    4.987720    0.432934
C                 3.193659    0.341257    3.369356
H                 3.118037    0.809860    4.341182
C                -0.039685    4.386070   -1.535166
H                -0.215869    5.391317   -1.899741
C                -4.125981   -0.399966   -0.815666
H                -4.746651   -0.788188   -1.613536
C                 0.916596   -4.786219   -0.136615
H                 1.165286   -5.567675    0.570236
C                 0.667437   -5.067519   -1.476553
H                 0.717411   -6.084975   -1.846129
59
Parent 146
Fe                 0.338347   -0.378716    0.102779
N                -0.239474    0.499980    2.013776
C                 0.730813    0.749854    2.907725
C                 0.460227    1.456538    4.079486
C                -0.842086    1.893720    4.303387
C                -1.839104    1.613200    3.375533
C                -1.500016    0.897989    2.224470
H                -2.853422    1.942167    3.552563
H                -1.079864    2.449682    5.202390
H                 1.238989    1.669463    4.798452
H                 1.010198   -3.171839    1.322846
H                 3.321912   -1.294528   -0.083578
H                 0.944563    2.650898    1.180391
H                -2.323047   -1.254242   -1.586647
N                 2.153761   -0.340311    1.316910
C                -2.464779    0.502599    1.171708
N                 0.527935   -2.452024   -0.543599
N                 0.047665   -0.357742   -2.058015
C                 3.323712   -0.832597    0.897153
C                 0.294140   -2.720068   -1.846795
N                 0.378858    1.802767   -0.609136
C                 4.481831   -0.764960    1.665279
H                 5.409063   -1.175636    1.285978
C                 2.074452    0.242441    2.533012
N                -1.949798   -0.226027    0.158858
C                -0.016262   -1.539804   -2.691463
C                 0.825584   -3.452485    0.292016
C                -0.030283    2.012174   -1.878215
C                 4.409240   -0.165140    2.918841
H                 5.287510   -0.095192    3.549739
C                -0.198356    0.790702   -2.699693
C                 0.352464   -4.022105   -2.339563
H                 0.169385   -4.226933   -3.385616
C                -0.649542   -0.427682   -4.714100
H                -0.931960   -0.454263   -5.759737
C                -4.664221    0.386956    0.213307
H                -5.718956    0.634892    0.236004
C                -3.818504    0.833854    1.224211
H                -4.213350    1.428501    2.036627
C                -0.251631    3.295558   -2.376848
H                -0.591261    3.444875   -3.392737
C                 0.603431    2.859599    0.174918
C                -0.560634    0.790317   -4.048846
H                -0.764549    1.712520   -4.574697
C                -0.370110   -1.612322   -4.038610
H                -0.433745   -2.561919   -4.551632
C                -2.770691   -0.661441   -0.799875
C                 0.417823    4.172680   -0.249033
H                 0.616648    4.993291    0.428937
C                 3.190957    0.344284    3.360857
H                 3.117741    0.806777    4.335799
C                -0.027960    4.391026   -1.547962
H                -0.194913    5.396362   -1.916596
C                -4.134832   -0.384094   -0.815573
H                -4.754860   -0.763730   -1.618051
C                 0.898937   -4.777700   -0.125145
H                 1.141694   -5.557489    0.585610
C                 0.657194   -5.062668   -1.465663
H                 0.707053   -6.081407   -1.831720
59
Parent 147
Fe                 0.323454   -0.366176    0.099346
N                -0.247913    0.496171    2.020031
C                 0.724004    0.744503    2.912428
C                 0.453746    1.442000    4.089774
C                -0.849941    1.871541    4.320515
C                -1.848567    1.593115    3.393636
C                -1.509602    0.887555    2.236635
H                -2.863643    1.917059    3.575595
H                -1.087483    2.420441    5.223913
H                 1.233840    1.653930    4.807618
H                 0.986557   -3.159183    1.329377
H                 3.310481   -1.269860   -0.101987
H                 0.911129    2.656187    1.184380
H                -2.327607   -1.221808   -1.599918
N                 2.144525   -0.329376    1.309420
C                -2.474726    0.497850    1.181869
N                 0.517026   -2.443566   -0.541912
N                 0.052618   -0.353110   -2.063653
C                 3.314718   -0.813832    0.881523
C                 0.290857   -2.714997   -1.845638
N                 0.368539    1.808388   -0.612387
C                 4.476070   -0.745560    1.644756
H                 5.403409   -1.149734    1.258764
C                 2.068282    0.245602    2.529267
N                -1.957733   -0.215057    0.158669
C                -0.010300   -1.536097   -2.695272
C                 0.807245   -3.442304    0.298277
C                -0.022051    2.017370   -1.887506
C                 4.406537   -0.153559    2.902208
H                 5.287378   -0.083351    3.529482
C                -0.185029    0.795125   -2.709149
C                 0.348886   -4.018530   -2.334454
H                 0.171824   -4.225858   -3.381062
C                -0.623855   -0.425537   -4.724837
H                -0.898196   -0.453151   -5.772597
C                -4.675343    0.381095    0.226276
H                -5.731553    0.622063    0.254488
C                -3.830312    0.819812    1.241392
H                -4.227141    1.401043    2.062505
C                -0.230359    3.300951   -2.391049
H                -0.554239    3.450259   -3.412069
C                 0.585698    2.865265    0.173756
C                -0.536184    0.793506   -4.061207
H                -0.733396    1.715316   -4.590308
C                -0.354001   -1.609917   -4.044970
H                -0.417071   -2.560296   -4.556633
C                -2.777656   -0.642279   -0.804638
C                 0.411527    4.178432   -0.254744
H                 0.603598    4.999261    0.424899
C                 3.187957    0.347631    3.352790
H                 3.116955    0.803899    4.330837
C                -0.013865    4.396667   -1.560519
H                -0.170737    5.402157   -1.933121
C                -4.143371   -0.372508   -0.814132
H                -4.762718   -0.744701   -1.620604
C                 0.879781   -4.768970   -0.114548
H                 1.116259   -5.547258    0.599969
C                 0.645387   -5.057345   -1.455634
H                 0.694747   -6.077319   -1.818316
59
Parent 148
Fe                 0.322729   -0.367054    0.100155
N                -0.235540    0.485186    2.029537
C                 0.740655    0.734021    2.916881
C                 0.474811    1.426700    4.098103
C                -0.829014    1.850887    4.337758
C                -1.832111    1.572390    3.415599
C                -1.497307    0.872081    2.254266
H                -2.847072    1.892884    3.604241
H                -1.063188    2.396073    5.244286
H                 1.258405    1.639085    4.812014
H                 0.985381   -3.157008    1.344418
H                 3.310900   -1.266898   -0.118914
H                 0.903601    2.649391    1.178479
H                -2.324565   -1.210746   -1.595190
N                 2.152476   -0.332306    1.302429
C                -2.466393    0.484901    1.201949
N                 0.518990   -2.451261   -0.531376
N                 0.063559   -0.369592   -2.064642
C                 3.321018   -0.812306    0.865248
C                 0.293477   -2.730235   -1.833487
N                 0.373917    1.797104   -0.619904
C                 4.487921   -0.741306    1.619762
H                 5.413647   -1.141830    1.226143
C                 2.083734    0.240435    2.523609
N                -1.951443   -0.217519    0.170261
C                -0.002878   -1.555462   -2.690123
C                 0.806137   -3.445747    0.314843
C                -0.003785    2.002004   -1.899717
C                 4.425981   -0.151243    2.878520
H                 5.311340   -0.078821    3.499151
C                -0.168472    0.776422   -2.716378
C                 0.348585   -4.036752   -2.314637
H                 0.171962   -4.249764   -3.360194
C                -0.608663   -0.452932   -4.726389
H                -0.881677   -0.484917   -5.774372
C                -4.671108    0.365293    0.256205
H                -5.728329    0.600752    0.291841
C                -3.823154    0.799562    1.270864
H                -4.218709    1.371773    2.098901
C                -0.198260    3.284428   -2.411440
H                -0.510862    3.430916   -3.436370
C                 0.589805    2.856197    0.163662
C                -0.517103    0.769317   -4.069023
H                -0.710262    1.689042   -4.603250
C                -0.344724   -1.634883   -4.040010
H                -0.410975   -2.587713   -4.546727
C                -2.773863   -0.640217   -0.792974
C                 0.428210    4.168289   -0.272965
H                 0.618628    4.991288    0.404504
C                 3.209117    0.345127    3.338987
H                 3.143845    0.799852    4.318162
C                 0.017674    4.382747   -1.584122
H                -0.128395    5.387389   -1.963320
C                -4.140790   -0.376528   -0.793475
H                -4.762405   -0.744442   -1.600152
C                 0.875692   -4.775113   -0.089886
H                 1.109655   -5.549643    0.629540
C                 0.641554   -5.071074   -1.429349
H                 0.688512   -6.093380   -1.785752
59
Parent 149
Fe                 0.308213   -0.353449    0.096492
N                -0.243292    0.481684    2.035610
C                 0.734759    0.729507    2.920922
C                 0.469701    1.413653    4.107304
C                -0.835365    1.830016    4.353985
C                -1.840403    1.552843    3.433399
C                -1.506135    0.861721    2.266479
H                -2.856078    1.868019    3.627179
H                -1.068970    2.368549    5.264631
H                 1.254818    1.625549    4.819713
H                 0.958925   -3.143395    1.351080
H                 3.299363   -1.242901   -0.137234
H                 0.867422    2.656779    1.181262
H                -2.329847   -1.181732   -1.605053
N                 2.143661   -0.320807    1.294341
C                -2.476002    0.479333    1.212893
N                 0.506761   -2.441768   -0.529767
N                 0.067613   -0.364105   -2.070645
C                 3.311949   -0.794405    0.849723
C                 0.289732   -2.724156   -1.832506
N                 0.362394    1.804157   -0.624008
C                 4.481595   -0.724630    1.600159
H                 5.406993   -1.119832    1.200420
C                 2.078071    0.243653    2.519436
N                -1.959549   -0.208174    0.171758
C                 0.003088   -1.550891   -2.694304
C                 0.785843   -3.434532    0.321104
C                 0.003965    2.008124   -1.909635
C                 4.422798   -0.142780    2.862888
H                 5.310350   -0.071579    3.480523
C                -0.154868    0.781644   -2.726431
C                 0.345203   -4.032113   -2.309724
H                 0.175595   -4.247638   -3.355936
C                -0.580212   -0.450087   -4.738088
H                -0.843697   -0.483183   -5.788474
C                -4.682040    0.357491    0.270563
H                -5.740606    0.585920    0.311501
C                -3.834456    0.784614    1.288634
H                -4.231599    1.344159    2.124541
C                -0.177588    3.290473   -2.426127
H                -0.473888    3.436539   -3.455948
C                 0.569954    2.863566    0.161478
C                -0.490452    0.773226   -4.082330
H                -0.675824    1.692520   -4.620062
C                -0.326970   -1.631689   -4.047060
H                -0.392192   -2.585271   -4.552516
C                -2.781302   -0.623791   -0.795167
C                 0.419586    4.175488   -0.279599
H                 0.602482    4.998925    0.399401
C                 3.206157    0.346745    3.331244
H                 3.143047    0.794841    4.313624
C                 0.030250    4.389279   -1.597325
H                -0.105858    5.393844   -1.980397
C                -4.149689   -0.367880   -0.789554
H                -4.770957   -0.729204   -1.599464
C                 0.854983   -4.765270   -0.079290
H                 1.082147   -5.538253    0.643980
C                 0.629384   -5.064616   -1.419454
H                 0.676336   -6.088080   -1.772529
59
Parent 150
Fe                 0.293490   -0.339775    0.092842
N                -0.250947    0.478221    2.041345
C                 0.729218    0.724939    2.924383
C                 0.465296    1.400208    4.116109
C                -0.840954    1.808267    4.370417
C                -1.848220    1.532386    3.451748
C                -1.514831    0.851004    2.278927
H                -2.864581    1.841836    3.651148
H                -1.073728    2.339768    5.285401
H                 1.252129    1.611611    4.826796
H                 0.929118   -3.129643    1.358632
H                 3.287699   -1.218681   -0.156467
H                 0.830177    2.664791    1.183312
H                -2.336391   -1.150407   -1.615218
N                 2.134908   -0.309089    1.285364
C                -2.485859    0.473704    1.224346
N                 0.493050   -2.432216   -0.527631
N                 0.071260   -0.358646   -2.076518
C                 3.302835   -0.776343    0.833264
C                 0.285703   -2.718067   -1.831124
N                 0.350683    1.811494   -0.628566
C                 4.475242   -0.707986    1.579569
H                 5.400205   -1.097901    1.173663
C                 2.072634    0.246915    2.514401
N                -1.968306   -0.198064    0.173365
C                 0.009456   -1.546401   -2.698323
C                 0.763332   -3.423191    0.328111
C                 0.011697    2.014258   -1.919769
C                 4.419755   -0.134508    2.846272
H                 5.309521   -0.064680    3.460873
C                -0.140500    0.786782   -2.736653
C                 0.342327   -4.027443   -2.304362
H                 0.180907   -4.245528   -3.351346
C                -0.548425   -0.447508   -4.750256
H                -0.800899   -0.481805   -5.803306
C                -4.693530    0.349844    0.286140
H                -5.753411    0.570926    0.332843
C                -3.845962    0.769231    1.307501
H                -4.244390    1.315370    2.151635
C                -0.157638    3.296385   -2.440814
H                -0.437657    3.441804   -3.475273
C                 0.549165    2.871358    0.158752
C                -0.461043    0.776918   -4.096140
H                -0.637483    1.695750   -4.637668
C                -0.307075   -1.628693   -4.054246
H                -0.370815   -2.583051   -4.558444
C                -2.789708   -0.605896   -0.797207
C                 0.409335    4.182988   -0.286591
H                 0.584069    5.006995    0.393857
C                 3.203465    0.348185    3.322579
H                 3.142639    0.789507    4.308172
C                 0.041278    4.395809   -1.610591
H                -0.085475    5.400181   -1.997347
C                -4.159524   -0.358042   -0.784931
H                -4.780712   -0.712210   -1.598051
C                 0.832690   -4.755262   -0.067900
H                 1.052478   -5.526638    0.659364
C                 0.617088   -5.058033   -1.408929
H                 0.664674   -6.082618   -1.758665
59
Parent 151
Fe                 0.279387   -0.325879    0.088949
N                -0.258031    0.474548    2.046500
C                 0.724399    0.719363    2.927366
C                 0.461813    1.384462    4.125102
C                -0.845562    1.783626    4.387722
C                -1.855182    1.509862    3.470898
C                -1.522905    0.839666    2.291397
H                -2.872185    1.813167    3.676428
H                -1.077351    2.306981    5.307642
H                 1.250444    1.594758    4.834143
H                 0.896618   -3.114872    1.367663
H                 3.277167   -1.192599   -0.177497
H                 0.791936    2.673498    1.184080
H                -2.343680   -1.113391   -1.627687
N                 2.126974   -0.296842    1.275092
C                -2.495363    0.468809    1.235633
N                 0.478650   -2.422422   -0.524592
N                 0.074872   -0.353487   -2.082225
C                 3.294599   -0.757301    0.815344
C                 0.281973   -2.712172   -1.828807
N                 0.338715    1.819011   -0.633920
C                 4.469616   -0.691036    1.557765
H                 5.394159   -1.075262    1.145514
C                 2.067889    0.249584    2.508508
N                -1.977145   -0.185740    0.174033
C                 0.016841   -1.542403   -2.701917
C                 0.739107   -3.411263    0.336618
C                 0.018501    2.020084   -1.930281
C                 4.417283   -0.127153    2.828897
H                 5.309142   -0.059288    3.440682
C                -0.125690    0.791372   -2.747065
C                 0.339986   -4.023150   -2.297489
H                 0.187581   -4.244232   -3.345198
C                -0.513285   -0.446144   -4.762622
H                -0.753327   -0.481985   -5.818525
C                -4.704834    0.344796    0.301706
H                -5.765919    0.558573    0.354590
C                -3.856960    0.754676    1.326719
H                -4.256318    1.286115    2.179763
C                -0.140759    3.301736   -2.455528
H                -0.405232    3.446110   -3.494220
C                 0.526831    2.879560    0.155097
C                -0.429474    0.779569   -4.110337
H                -0.596430    1.697750   -4.655980
C                -0.284397   -1.626646   -4.061226
H                -0.345727   -2.581877   -4.564090
C                -2.798484   -0.583840   -0.800664
C                 0.395455    4.190696   -0.294210
H                 0.560994    5.015518    0.387544
C                 3.201327    0.348240    3.313320
H                 3.142665    0.781816    4.302477
C                 0.047860    4.402026   -1.623990
H                -0.071266    5.406019   -2.014126
C                -4.169599   -0.343804   -0.781281
H                -4.790927   -0.689261   -1.598031
C                 0.808818   -4.744801   -0.054456
H                 1.020413   -5.514322    0.677199
C                 0.604420   -5.051467   -1.396350
H                 0.652828   -6.077293   -1.742328
59
Parent 152
Fe                 0.000946   -0.000826   -0.002579
N                 0.079340   -0.086225    2.174734
C                 1.256592   -0.191556    2.803933
C                 1.311770   -0.306773    4.195278
C                 0.119716   -0.301782    4.911084
C                -1.095439   -0.178412    4.242475
C                -1.079317   -0.068802    2.852362
H                -2.023908   -0.167191    4.796201
H                 0.136479   -0.388893    5.990889
H                 2.256688   -0.392078    4.713395
H                -0.635192   -2.531643    1.907299
H                 2.963954    0.247064   -1.287862
H                -0.610226    3.055989    0.283649
H                -2.857634    0.345820   -1.211762
N                 2.187527    0.022592    0.606616
C                -2.293747    0.065860    2.008686
N                 0.115660   -2.261244    0.008814
N                 0.671122   -0.625910   -1.971430
C                 3.213003    0.093316   -0.245878
C                 0.650624   -2.837138   -1.088959
N                 0.072564    1.817667   -1.212922
C                 4.541321   -0.021890    0.154361
H                 5.334883    0.043853   -0.579534
C                 2.445259   -0.158540    1.919621
N                -2.067890    0.149134    0.679166
C                 0.942960   -1.915257   -2.211911
C                -0.202446   -3.032958    1.051071
C                 0.502694    1.695531   -2.487680
C                 4.810351   -0.223485    1.503781
H                 5.829515   -0.324553    1.858097
C                 0.857296    0.316782   -2.909028
C                 0.893024   -4.209137   -1.152705
H                 1.329147   -4.655182   -2.036263
C                 1.660126   -1.350089   -4.428029
H                 2.054281   -1.636322   -5.395823
C                -4.661739    0.242560    1.652761
H                -5.673619    0.277667    2.038968
C                -3.586386    0.108124    2.527239
H                -3.758331    0.038931    3.592771
C                 0.596637    2.801919   -3.329319
H                 0.939794    2.694921   -4.349379
C                -0.271385    3.021673   -0.745750
C                 1.359959   -0.015861   -4.166464
H                 1.518207    0.738065   -4.924988
C                 1.451095   -2.316105   -3.449844
H                 1.676153   -3.353641   -3.653281
C                -3.102097    0.280534   -0.157595
C                -0.203665    4.172320   -1.525524
H                -0.492070    5.128528   -1.107489
C                 3.747939   -0.290427    2.400165
H                 3.937124   -0.443449    3.453945
C                 0.238176    4.055435   -2.839876
H                 0.303679    4.926974   -3.480507
C                -4.420114    0.331868    0.285321
H                -5.227880    0.438974   -0.427605
C                 0.001633   -4.409915    1.063987
H                -0.275194   -4.989825    1.935604
C                 0.565640   -5.005444   -0.059141
H                 0.747101   -6.073431   -0.089217
59
Parent 153
Fe                -0.000229   -0.000068   -0.003318
N                 0.067797   -0.067206    2.174251
C                 1.243903   -0.162655    2.807495
C                 1.295577   -0.266834    4.199753
C                 0.101234   -0.261992    4.911925
C                -1.112568   -0.149490    4.238920
C                -1.092893   -0.050148    2.848090
H                -2.042823   -0.138570    4.789677
H                 0.115191   -0.341027    5.992395
H                 2.239342   -0.344331    4.721213
H                -0.616197   -2.525510    1.909398
H                 2.956551    0.232799   -1.286428
H                -0.602289    3.057228    0.297451
H                -2.855690    0.334257   -1.224893
N                 2.178880    0.030171    0.609805
C                -2.304688    0.073860    1.999202
N                 0.113145   -2.255477    0.002616
N                 0.654691   -0.617384   -1.979340
C                 3.205263    0.094266   -0.242135
C                 0.632024   -2.831180   -1.103060
N                 0.067919    1.823850   -1.208434
C                 4.533313   -0.009529    0.162051
H                 5.328024    0.050020   -0.571127
C                 2.434650   -0.133288    1.925596
N                -2.073576    0.150526    0.670301
C                 0.917577   -1.907435   -2.226456
C                -0.196816   -3.027759    1.046934
C                 0.491819    1.706206   -2.485605
C                 4.800702   -0.191672    1.514612
H                 5.819712   -0.282850    1.872031
C                 0.836647    0.327617   -2.915320
C                 0.865114   -4.204404   -1.173361
H                 1.287730   -4.650610   -2.063386
C                 1.615789   -1.338430   -4.447528
H                 1.998719   -1.623459   -5.420178
C                -4.671728    0.239156    1.632694
H                -5.685382    0.272280    2.014415
C                -3.599512    0.113730    2.512400
H                -3.775380    0.049712    3.577648
C                 0.588196    2.816502   -3.321820
H                 0.927547    2.713196   -4.343544
C                -0.268220    3.026971   -0.733654
C                 1.325119   -0.003510   -4.178761
H                 1.479035    0.751954   -4.936679
C                 1.411518   -2.306782   -3.470528
H                 1.629418   -3.344763   -3.679531
C                -3.104654    0.273564   -0.171443
C                -0.198302    4.181359   -1.507727
H                -0.480382    5.136762   -1.083559
C                 3.737051   -0.252272    2.410068
H                 3.925054   -0.390376    3.466132
C                 0.237926    4.069218   -2.824376
H                 0.305486    4.943826   -3.460597
C                -4.424725    0.322270    0.265793
H                -5.229974    0.422571   -0.450970
C                -0.000552   -4.405888    1.053696
H                -0.270019   -4.986622    1.927062
C                 0.545932   -5.001647   -0.077994
H                 0.720311   -6.070654   -0.113193
59
Parent 154
Fe                 0.000599   -0.000238   -0.002650
N                 0.052556   -0.055840    2.175467
C                 1.225881   -0.146383    2.814876
C                 1.270723   -0.247519    4.207481
C                 0.072460   -0.245489    4.913297
C                -1.138230   -0.138390    4.233823
C                -1.111622   -0.041357    2.842919
H                -2.071520   -0.129919    4.779498
H                 0.080995   -0.322836    5.993949
H                 2.212000   -0.321464    4.733955
H                -0.602406   -2.525996    1.902502
H                 2.953332    0.226012   -1.274822
H                -0.604314    3.056332    0.313724
H                -2.848723    0.332715   -1.241087
N                 2.170147    0.035760    0.620139
C                -2.318471    0.078468    1.986706
N                 0.113246   -2.250577   -0.008533
N                 0.645152   -0.604356   -1.986527
C                 3.199378    0.097066   -0.228566
C                 0.621195   -2.822613   -1.121278
N                 0.062321    1.831715   -1.200606
C                 4.526120    0.001753    0.181903
H                 5.323697    0.058430   -0.548377
C                 2.420769   -0.116959    1.938294
N                -2.078849    0.152722    0.659312
C                 0.903361   -1.893896   -2.241686
C                -0.192205   -3.026462    1.034463
C                 0.484076    1.721779   -2.479083
C                 4.788584   -0.168099    1.537079
H                 5.806515   -0.251857    1.899342
C                 0.825088    0.345275   -2.918010
C                 0.846652   -4.196540   -1.200545
H                 1.259739   -4.640159   -2.096318
C                 1.592443   -1.314635   -4.462829
H                 1.969936   -1.595370   -5.438852
C                -4.683174    0.240695    1.605086
H                -5.699316    0.273535    1.980180
C                -3.616439    0.118027    2.491860
H                -3.798741    0.056096    3.556189
C                 0.581088    2.837209   -3.308414
H                 0.919366    2.739918   -4.331096
C                -0.271707    3.032263   -0.718026
C                 1.306691    0.019596   -4.185549
H                 1.458603    0.778636   -4.940309
C                 1.390186   -2.287907   -3.490168
H                 1.604499   -3.325294   -3.705806
C                -3.104564    0.273435   -0.189159
C                -0.201411    4.191512   -1.484791
H                -0.481788    5.144524   -1.054136
C                 3.721634   -0.226273    2.428879
H                 3.905903   -0.354889    3.486815
C                 0.233240    4.087260   -2.802601
H                 0.301423    4.965851   -3.433247
C                -4.427485    0.321700    0.239630
H                -5.228284    0.420104   -0.482374
C                -0.002437   -4.405508    1.032456
H                -0.267706   -4.989623    1.904841
C                 0.531886   -4.997893   -0.106831
H                 0.700347   -6.067588   -0.149114
59
Parent 155
Fe                 0.000133    0.001198   -0.003322
N                 0.040810   -0.036707    2.175523
C                 1.212946   -0.118326    2.818637
C                 1.254273   -0.212508    4.211728
C                 0.053724   -0.213293    4.913894
C                -1.155527   -0.115488    4.230446
C                -1.125312   -0.024832    2.839153
H                -2.090547   -0.109331    4.773212
H                 0.059425   -0.285841    5.994901
H                 2.194344   -0.279887    4.741261
H                -0.581993   -2.519713    1.903863
H                 2.945224    0.222070   -1.271589
H                -0.601795    3.059294    0.322540
H                -2.847119    0.326688   -1.252540
N                 2.161251    0.048183    0.624314
C                -2.329320    0.086404    1.978053
N                 0.113219   -2.244171   -0.014546
N                 0.630004   -0.595177   -1.994589
C                 3.191277    0.106934   -0.223611
C                 0.606664   -2.815578   -1.134209
N                 0.055342    1.838406   -1.198802
C                 4.517808    0.025527    0.190414
H                 5.316488    0.079310   -0.538871
C                 2.409950   -0.088606    1.944648
N                -2.084498    0.155585    0.651428
C                 0.881810   -1.885058   -2.255105
C                -0.183862   -3.020722    1.030409
C                 0.470792    1.732186   -2.479554
C                 4.778729   -0.126587    1.548056
H                 5.796564   -0.198487    1.913112
C                 0.805516    0.356318   -2.924837
C                 0.824704   -4.190308   -1.219022
H                 1.225574   -4.633754   -2.120415
C                 1.554515   -1.302195   -4.480204
H                 1.922906   -1.581612   -5.460081
C                -4.692832    0.240725    1.586764
H                -5.710555    0.272381    1.957667
C                -3.629242    0.124518    2.478204
H                -3.815269    0.066692    3.542148
C                 0.566715    2.850240   -3.305527
H                 0.900563    2.755713   -4.329935
C                -0.273926    3.038037   -0.710793
C                 1.275824    0.032281   -4.197076
H                 1.423822    0.792725   -4.951210
C                 1.356808   -2.277502   -3.508536
H                 1.565803   -3.315049   -3.728657
C                -3.107152    0.270557   -0.201429
C                -0.204744    4.199829   -1.473837
H                -0.481238    5.151896   -1.038582
C                 3.710618   -0.182561    2.438719
H                 3.893822   -0.297297    3.498450
C                 0.223938    4.099316   -2.793883
H                 0.291375    4.979977   -3.421718
C                -4.431915    0.317197    0.222020
H                -5.230142    0.410930   -0.503453
C                -0.000123   -4.400546    1.023175
H                -0.257944   -4.985546    1.897189
C                 0.518359   -4.992657   -0.123593
H                 0.681205   -6.063036   -0.170255
59
Parent 156
Fe                 0.001505    0.001341   -0.002521
N                 0.025142   -0.026372    2.177075
C                 1.194247   -0.104528    2.826416
C                 1.228385   -0.198710    4.219577
C                 0.023821   -0.203230    4.915102
C                -1.182016   -0.108767    4.225186
C                -1.144512   -0.017840    2.834029
H                -2.120086   -0.105666    4.762726
H                 0.023818   -0.276398    5.996084
H                 2.165735   -0.264263    4.754161
H                -0.566331   -2.520523    1.897452
H                 2.941999    0.220604   -1.258155
H                -0.602372    3.059699    0.336772
H                -2.840076    0.329831   -1.268077
N                 2.152407    0.055229    0.635814
C                -2.343233    0.091220    1.965612
N                 0.113593   -2.239495   -0.025500
N                 0.620173   -0.582546   -2.001962
C                 3.185360    0.113755   -0.208544
C                 0.595623   -2.807212   -1.152083
N                 0.050619    1.846231   -1.192235
C                 4.510438    0.041883    0.211765
H                 5.312124    0.094899   -0.514260
C                 2.395593   -0.072447    1.958146
N                -2.089735    0.159302    0.640678
C                 0.866724   -1.871984   -2.270284
C                -0.177884   -3.019581    1.018439
C                 0.463394    1.747005   -2.474295
C                 4.766098   -0.099511    1.571629
H                 5.782728   -0.163104    1.941534
C                 0.793739    0.373083   -2.928131
C                 0.806577   -4.182423   -1.245395
H                 1.197679   -4.623204   -2.152360
C                 1.529501   -1.279809   -4.495798
H                 1.891851   -1.555323   -5.479029
C                -4.704127    0.245268    1.559463
H                -5.724228    0.277223    1.923772
C                -3.646193    0.129738    2.457716
H                -3.838708    0.073001    3.520597
C                 0.559829    2.869578   -3.294131
H                 0.892142    2.780306   -4.319517
C                -0.276197    3.043660   -0.697200
C                 1.256616    0.054041   -4.204405
H                 1.402742    0.817832   -4.955526
C                 1.333688   -2.259599   -3.528142
H                 1.538330   -3.296645   -3.754684
C                -3.106945    0.274033   -0.218622
C                -0.206708    4.209739   -1.453661
H                -0.481231    5.159634   -1.012430
C                 3.694569   -0.155663    2.458299
H                 3.873843   -0.261862    3.519607
C                 0.219905    4.116278   -2.774881
H                 0.287863    5.000452   -3.397710
C                -4.434429    0.321001    0.196374
H                -5.228032    0.414509   -0.534193
C                -0.000112   -4.400103    1.002889
H                -0.252880   -4.988347    1.876188
C                 0.505696   -4.988755   -0.151325
H                 0.663093   -6.059631   -0.204722
59
Parent 157
Fe                 0.001503    0.001296   -0.002830
N                 0.014219   -0.008794    2.177404
C                 1.182355   -0.074562    2.830186
C                 1.213460   -0.160263    4.223857
C                 0.006867   -0.169422    4.916061
C                -1.197777   -0.087485    4.222461
C                -1.157169   -0.004523    2.830855
H                -2.137362   -0.087903    4.757386
H                 0.004433   -0.236512    5.997437
H                 2.149796   -0.216464    4.761305
H                -0.530167   -2.516762    1.903426
H                 2.933748    0.224827   -1.254512
H                -0.602424    3.061250    0.343620
H                -2.840203    0.315857   -1.278100
N                 2.144006    0.072687    0.640199
C                -2.353480    0.092600    1.957979
N                 0.122014   -2.235127   -0.028880
N                 0.604295   -0.575746   -2.009955
C                 3.177436    0.131528   -0.203544
C                 0.588696   -2.801744   -1.162520
N                 0.039881    1.850553   -1.192064
C                 4.502323    0.076080    0.219732
H                 5.304898    0.128545   -0.505339
C                 2.385546   -0.039501    1.964281
N                -2.095470    0.156068    0.633750
C                 0.846904   -1.865154   -2.282807
C                -0.154690   -3.015775    1.018709
C                 0.443426    1.754160   -2.477160
C                 4.756732   -0.048185    1.581576
H                 5.773277   -0.098109    1.953790
C                 0.769256    0.381092   -2.936297
C                 0.797535   -4.176952   -1.259914
H                 1.175880   -4.617053   -2.172600
C                 1.486592   -1.270191   -4.514240
H                 1.838111   -1.544563   -5.501717
C                -4.713665    0.232657    1.543349
H                -5.735196    0.260816    1.903961
C                -3.658211    0.126377    2.445661
H                -3.853815    0.073290    3.508186
C                 0.534483    2.878361   -3.295459
H                 0.859913    2.791033   -4.323223
C                -0.283362    3.047126   -0.692606
C                 1.218611    0.063494   -4.217807
H                 1.357606    0.828291   -4.969258
C                 1.299774   -2.251388   -3.546143
H                 1.500741   -3.288332   -3.776468
C                -3.110369    0.262478   -0.229332
C                -0.219145    4.214773   -1.447129
H                -0.490627    5.163736   -1.002010
C                 3.684354   -0.105091    2.467285
H                 3.862819   -0.198012    3.529992
C                 0.198420    4.124076   -2.771421
H                 0.262292    5.009524   -3.392870
C                -4.439543    0.304486    0.180931
H                -5.231063    0.391279   -0.552729
C                 0.022554   -4.396288    0.999488
H                -0.217722   -4.985215    1.875840
C                 0.511471   -4.984090   -0.162438
H                 0.667480   -6.055000   -0.219040
59
Parent 158
Fe                 0.002813    0.003024   -0.002149
N                -0.002077    0.001535    2.178589
C                 1.162597   -0.060125    2.838258
C                 1.185884   -0.141542    4.232217
C                -0.024849   -0.151184    4.917384
C                -1.225618   -0.073655    4.216657
C                -1.177149    0.005484    2.825015
H                -2.168332   -0.074561    4.746068
H                -0.033436   -0.215398    5.998907
H                 2.119186   -0.194653    4.775240
H                -0.510795   -2.517710    1.896213
H                 2.933632    0.217079   -1.239410
H                -0.601410    3.063255    0.358928
H                -2.834843    0.314974   -1.294737
N                 2.135999    0.077081    0.652674
C                -2.367970    0.098798    1.944560
N                 0.123994   -2.229299   -0.040715
N                 0.593979   -0.560937   -2.017703
C                 3.173208    0.131509   -0.186725
C                 0.580013   -2.791284   -1.181039
N                 0.035205    1.860179   -1.185148
C                 4.495983    0.080570    0.243593
H                 5.302249    0.129079   -0.477636
C                 2.370612   -0.026818    1.978723
N                -2.101398    0.159620    0.621994
C                 0.831698   -1.849653   -2.298757
C                -0.144528   -3.013968    1.006036
C                 0.434104    1.770977   -2.472076
C                 4.743567   -0.033973    1.607599
H                 5.758303   -0.079709    1.985230
C                 0.755290    0.400089   -2.940159
C                 0.785192   -4.166387   -1.286496
H                 1.154697   -4.602966   -2.204472
C                 1.457793   -1.244864   -4.531340
H                 1.801893   -1.515049   -5.522580
C                -4.725651    0.235643    1.515184
H                -5.749471    0.263533    1.869279
C                -3.675694    0.132364    2.424206
H                -3.877679    0.081436    3.485656
C                 0.524036    2.899656   -3.284381
H                 0.846340    2.817627   -4.313572
C                -0.285399    3.054410   -0.678306
C                 1.195385    0.087921   -4.226258
H                 1.331081    0.856228   -4.974734
C                 1.274822   -2.230634   -3.567060
H                 1.471425   -3.266911   -3.804111
C                -3.111154    0.263358   -0.247454
C                -0.222424    4.226285   -1.426342
H                -0.491694    5.172908   -0.974924
C                 3.666957   -0.086913    2.488508
H                 3.840285   -0.172658    3.552677
C                 0.191172    4.142803   -2.752340
H                 0.254311    5.031724   -3.368894
C                -4.442950    0.304942    0.154398
H                -5.229916    0.389489   -0.584416
C                 0.030067   -4.394669    0.978900
H                -0.203184   -4.987225    1.854692
C                 0.507173   -4.977981   -0.190206
H                 0.660466   -6.048924   -0.253175
59
Parent 159
Fe                 0.003785    0.002991   -0.001722
N                -0.012479    0.017338    2.178949
C                 1.150453   -0.037255    2.842690
C                 1.169699   -0.103340    4.237402
C                -0.043169   -0.106138    4.918990
C                -1.241855   -0.036698    4.213962
C                -1.189394    0.027966    2.821657
H                -2.186122   -0.032376    4.740588
H                -0.054952   -0.158699    6.001115
H                 2.101417   -0.149964    4.783737
H                -0.487316   -2.513567    1.899581
H                 2.932526    0.187411   -1.233548
H                -0.591276    3.066716    0.366618
H                -2.835919    0.303305   -1.305336
N                 2.130551    0.074264    0.658386
C                -2.377343    0.112967    1.936749
N                 0.123399   -2.225749   -0.045054
N                 0.576247   -0.555694   -2.025232
C                 3.169825    0.114449   -0.179312
C                 0.565368   -2.787378   -1.191097
N                 0.030120    1.864437   -1.184349
C                 4.491259    0.064060    0.255086
H                 5.299624    0.100613   -0.464487
C                 2.361084   -0.015211    1.986252
N                -2.106651    0.163095    0.614621
C                 0.806076   -1.845039   -2.310777
C                -0.132930   -3.010374    1.004832
C                 0.417415    1.776776   -2.474831
C                 4.734856   -0.034382    1.621107
H                 5.748463   -0.078875    2.001886
C                 0.729977    0.405871   -2.948238
C                 0.767779   -4.162640   -1.299555
H                 1.126174   -4.599124   -2.221978
C                 1.407448   -1.239461   -4.549891
H                 1.738449   -1.509595   -5.545599
C                -4.733911    0.245480    1.499940
H                -5.758747    0.275816    1.850890
C                -3.686409    0.149902    2.412564
H                -3.891227    0.107449    3.473841
C                 0.503207    2.906558   -3.286084
H                 0.816710    2.825307   -4.318060
C                -0.283732    3.058663   -0.673180
C                 1.153605    0.093823   -4.239940
H                 1.282752    0.862617   -4.989076
C                 1.232353   -2.225936   -3.584795
H                 1.421795   -3.262670   -3.825674
C                -3.114248    0.259654   -0.258227
C                -0.224606    4.231668   -1.419778
H                -0.488165    5.178059   -0.964511
C                 3.655915   -0.073381    2.499942
H                 3.826267   -0.147563    3.565464
C                 0.177807    4.149605   -2.749285
H                 0.237891    5.039422   -3.364854
C                -4.447221    0.304057    0.139519
H                -5.232029    0.382519   -0.602267
C                 0.039973   -4.391202    0.974902
H                -0.182919   -4.983982    1.853232
C                 0.502063   -4.974397   -0.200318
H                 0.653485   -6.045465   -0.265616
59
Parent 160
Fe                 0.005442    0.006179   -0.001358
N                -0.027979    0.029248    2.179334
C                 1.131234   -0.020137    2.850368
C                 1.142393   -0.075608    4.245512
C                -0.074515   -0.074245    4.919987
C                -1.269022   -0.010984    4.207486
C                -1.208535    0.043822    2.815005
H                -2.216344   -0.003559    4.728566
H                -0.092601   -0.118831    6.002386
H                 2.070892   -0.117400    4.797678
H                -0.468916   -2.514065    1.891055
H                 2.936971    0.164615   -1.217620
H                -0.588720    3.071281    0.381987
H                -2.833383    0.298225   -1.322413
N                 2.124604    0.072973    0.670947
C                -2.391174    0.122706    1.922768
N                 0.126088   -2.218654   -0.057200
N                 0.565813   -0.539171   -2.032945
C                 3.168566    0.101117   -0.161463
C                 0.560508   -2.774915   -1.208769
N                 0.024885    1.875809   -1.177620
C                 4.487279    0.049660    0.280930
H                 5.299912    0.076231   -0.434248
C                 2.347012   -0.006361    2.000883
N                -2.112797    0.167238    0.602076
C                 0.792509   -1.827546   -2.326177
C                -0.120948   -3.007453    0.991825
C                 0.403341    1.794714   -2.471057
C                 4.722677   -0.036829    1.649218
H                 5.733924   -0.081419    2.036188
C                 0.712749    0.426254   -2.952874
C                 0.764075   -4.149420   -1.323960
H                 1.116558   -4.581785   -2.250591
C                 1.376371   -1.212283   -4.567254
H                 1.699167   -1.478163   -5.566795
C                -4.745626    0.249538    1.472829
H                -5.772429    0.279691    1.818009
C                -3.702884    0.159694    2.391367
H                -3.913314    0.121500    3.451692
C                 0.482684    2.928093   -3.277971
H                 0.789340    2.851499   -4.312360
C                -0.287312    3.067631   -0.659634
C                 1.125867    0.119701   -4.249330
H                 1.249380    0.891775   -4.996044
C                 1.208188   -2.203026   -3.605226
H                 1.394538   -3.238843   -3.852400
C                -3.116119    0.258516   -0.276362
C                -0.234438    4.244020   -1.401349
H                -0.496394    5.187970   -0.940121
C                 3.638705   -0.064426    2.522307
H                 3.802811   -0.130438    3.589337
C                 0.159606    4.168454   -2.733715
H                 0.214769    5.061041   -3.345728
C                -4.451352    0.302639    0.113854
H                -5.232069    0.376627   -0.632707
C                 0.053830   -4.387865    0.955189
H                -0.161289   -4.984444    1.832877
C                 0.507761   -4.965752   -0.225858
H                 0.660318   -6.036319   -0.296440
59
Parent 161
Fe                 0.005968    0.004979   -0.000336
N                -0.037986    0.041995    2.176716
C                 1.119346    0.046523    2.853300
C                 1.125315    0.032222    4.249525
C                -0.094175    0.016626    4.918905
C                -1.286741    0.020890    4.200285
C                -1.221508    0.037134    2.807087
H                -2.236044    0.012095    4.717700
H                -0.116026    0.003509    6.002077
H                 2.051999    0.034541    4.806295
H                -0.386373   -2.519336    1.901963
H                 2.938126    0.160638   -1.211261
H                -0.547448    3.079840    0.416310
H                -2.849308    0.073073   -1.340588
N                 2.120210    0.106428    0.676290
C                -2.402529    0.045196    1.909007
N                 0.162977   -2.215351   -0.058013
N                 0.552324   -0.525549   -2.036349
C                 3.166857    0.132921   -0.152822
C                 0.572273   -2.765406   -1.221523
N                 0.024744    1.886689   -1.161505
C                 4.484341    0.122598    0.295866
H                 5.299464    0.146079   -0.416591
C                 2.338218    0.068105    2.008723
N                -2.123297    0.055253    0.587313
C                 0.775722   -1.812632   -2.339539
C                -0.057556   -3.008798    0.993351
C                 0.380668    1.810278   -2.461721
C                 4.715517    0.079976    1.667055
H                 5.725776    0.068093    2.058946
C                 0.676771    0.443246   -2.956311
C                 0.776907   -4.139107   -1.346864
H                 1.108966   -4.567023   -2.283062
C                 1.305203   -1.188125   -4.591840
H                 1.604533   -1.449794   -5.599759
C                -4.759916    0.054469    1.454574
H                -5.787583    0.053921    1.798480
C                -3.715536    0.043754    2.375353
H                -3.925944    0.035119    3.436239
C                 0.455542    2.947777   -3.263103
H                 0.744996    2.874868   -4.302682
C                -0.266793    3.078400   -0.630992
C                 1.059054    0.142212   -4.263250
H                 1.162627    0.917069   -5.010090
C                 1.162957   -2.182183   -3.629417
H                 1.346660   -3.216585   -3.884356
C                -3.129045    0.065305   -0.293250
C                -0.217528    4.258572   -1.366895
H                -0.462567    5.201948   -0.895360
C                 3.628683    0.052528    2.536455
H                 3.789504    0.018252    3.605473
C                 0.151822    4.187505   -2.706451
H                 0.203985    5.083133   -3.314268
C                -4.465594    0.065835    0.094824
H                -5.247058    0.074707   -0.654569
C                 0.120236   -4.388449    0.947210
H                -0.072806   -4.989230    1.827184
C                 0.548324   -4.960394   -0.246496
H                 0.702071   -6.030249   -0.324891
59
Parent 162
Fe                 0.008689    0.009814    0.000313
N                -0.052813    0.053964    2.175071
C                 1.100176    0.072017    2.859219
C                 1.096863    0.076580    4.255397
C                -0.127156    0.064928    4.916676
C                -1.314873    0.053856    4.190193
C                -1.240594    0.051706    2.797277
H                -2.267434    0.048139    4.701614
H                -0.156299    0.066832    5.999757
H                 2.019732    0.090746    4.818312
H                -0.366409   -2.517476    1.895421
H                 2.943124    0.143033   -1.195325
H                -0.523782    3.088314    0.438615
H                -2.845355    0.037872   -1.360726
N                 2.115013    0.110168    0.688158
C                -2.415706    0.042878    1.891349
N                 0.162863   -2.207580   -0.068900
N                 0.539103   -0.509306   -2.042305
C                 3.166305    0.127385   -0.135319
C                 0.557377   -2.753641   -1.239339
N                 0.029169    1.900086   -1.150060
C                 4.481013    0.122421    0.321486
H                 5.300580    0.137923   -0.386062
C                 2.324583    0.086433    2.022297
N                -2.128638    0.042700    0.571113
C                 0.753521   -1.795995   -2.354462
C                -0.049714   -3.004758    0.981277
C                 0.374479    1.829235   -2.453497
C                 4.703761    0.095304    1.694522
H                 5.711643    0.087999    2.092582
C                 0.658865    0.463592   -2.958450
C                 0.754466   -4.127656   -1.373251
H                 1.074638   -4.552652   -2.314907
C                 1.262256   -1.162157   -4.608934
H                 1.549616   -1.419958   -5.621325
C                -4.770659    0.030667    1.423784
H                -5.800224    0.025610    1.761932
C                -3.731345    0.035937    2.350262
H                -3.947750    0.034928    3.409956
C                 0.449976    2.970779   -3.248986
H                 0.730599    2.901883   -4.291261
C                -0.250971    3.090633   -0.610733
C                 1.025819    0.167586   -4.270896
H                 1.125059    0.945854   -5.014766
C                 1.125657   -2.160537   -3.650173
H                 1.301986   -3.194425   -3.912318
C                -3.129745    0.037489   -0.314664
C                -0.200253    4.274688   -1.340279
H                -0.435902    5.216753   -0.861409
C                 3.611835    0.076998    2.557828
H                 3.766308    0.053959    3.628074
C                 0.158210    4.209143   -2.683027
H                 0.211133    5.107884   -3.286170
C                -4.468514    0.031926    0.065803
H                -5.245579    0.028394   -0.688201
C                 0.121507   -4.384899    0.926776
H                -0.064498   -4.989057    1.805955
C                 0.534030   -4.953035   -0.274287
H                 0.682129   -6.023177   -0.359320
59
Parent 163
Fe                 0.017598    0.022564    0.003531
N                -0.062708    0.061042    2.176196
C                 1.077531    0.200753    2.867162
C                 1.060036    0.247380    4.262450
C                -0.165146    0.148889    4.914533
C                -1.340021    0.008616    4.180368
C                -1.252038   -0.030415    2.788724
H                -2.293128   -0.067039    4.685135
H                -0.205426    0.182375    5.996740
H                 1.972660    0.358951    4.831304
H                -0.104721   -2.504576    1.944022
H                 2.937677    0.295526   -1.178157
H                -0.543533    3.091841    0.457480
H                -2.806579   -0.317257   -1.379366
N                 2.103803    0.258316    0.702175
C                -2.411708   -0.182275    1.874453
N                 0.297273   -2.188289   -0.049254
N                 0.514663   -0.489287   -2.047238
C                 3.155698    0.331998   -0.117191
C                 0.649256   -2.727335   -1.236180
N                -0.029137    1.911477   -1.149649
C                 4.463214    0.445968    0.346088
H                 5.284657    0.503426   -0.357088
C                 2.303842    0.292204    2.037491
N                -2.115020   -0.181403    0.556278
C                 0.751707   -1.771240   -2.364477
C                 0.178542   -2.985376    1.015821
C                 0.273556    1.842674   -2.463359
C                 4.676804    0.480806    1.720581
H                 5.679152    0.566488    2.123459
C                 0.564828    0.480536   -2.974026
C                 0.895573   -4.093534   -1.372815
H                 1.181840   -4.512776   -2.327765
C                 1.125664   -1.138191   -4.645992
H                 1.366455   -1.394580   -5.670813
C                -4.746327   -0.468906    1.391385
H                -5.771956   -0.581175    1.722843
C                -3.722752   -0.325686    2.324436
H                -3.947791   -0.328101    3.382364
C                 0.307586    2.984501   -3.261218
H                 0.555709    2.919037   -4.311908
C                -0.306321    3.098174   -0.600427
C                 0.872968    0.186969   -4.301615
H                 0.913960    0.963670   -5.052591
C                 1.065847   -2.133217   -3.676569
H                 1.256527   -3.163414   -3.943128
C                -3.100488   -0.321988   -0.335727
C                -0.295616    4.281992   -1.331926
H                -0.526984    5.221590   -0.846236
C                 3.583747    0.402293    2.579225
H                 3.731597    0.424840    3.650465
C                 0.018485    4.219283   -2.685959
H                 0.040004    5.118083   -3.290950
C                -4.433809   -0.467797    0.035766
H                -5.198602   -0.577778   -0.722740
C                 0.403798   -4.357569    0.960156
H                 0.293735   -4.961313    1.852334
C                 0.770918   -4.918505   -0.258973
H                 0.958585   -5.982263   -0.346028
59
Parent 164
Fe                 0.027456    0.032623    0.006199
N                -0.068568    0.072122    2.175898
C                 1.065408    0.225921    2.874235
C                 1.036425    0.287256    4.268610
C                -0.193757    0.189035    4.911630
C                -1.361891    0.033766    4.169736
C                -1.262470   -0.020080    2.779284
H                -2.318670   -0.041301    4.667651
H                -0.243096    0.234442    5.993029
H                 1.943763    0.410139    4.843606
H                -0.079176   -2.498716    1.938294
H                 2.953022    0.291682   -1.159117
H                -0.522359    3.103319    0.480235
H                -2.778913   -0.360195   -1.398886
N                 2.107043    0.268813    0.716071
C                -2.413090   -0.190609    1.856726
N                 0.296289   -2.177252   -0.059177
N                 0.494618   -0.470384   -2.051658
C                 3.164065    0.338614   -0.097002
C                 0.617819   -2.714610   -1.255402
N                -0.025325    1.928687   -1.136808
C                 4.467904    0.461748    0.374306
H                 5.294146    0.515626   -0.323490
C                 2.297445    0.315508    2.052498
N                -2.105646   -0.196533    0.540926
C                 0.723208   -1.751951   -2.377717
C                 0.178419   -2.979137    1.002392
C                 0.265773    1.865190   -2.453434
C                 4.671649    0.510190    1.749902
H                 5.670879    0.603320    2.158818
C                 0.547815    0.504525   -2.973020
C                 0.830303   -4.085113   -1.406009
H                 1.088463   -4.504107   -2.369042
C                 1.096016   -1.106909   -4.656144
H                 1.334073   -1.358205   -5.682859
C                -4.739845   -0.510459    1.357022
H                -5.766723   -0.632639    1.681044
C                -3.725898   -0.346608    2.297207
H                -3.959461   -0.343829    3.353284
C                 0.296183    3.010624   -3.246168
H                 0.534305    2.949378   -4.299415
C                -0.294227    3.113551   -0.579571
C                 0.850518    0.217344   -4.303169
H                 0.894043    0.998420   -5.049438
C                 1.033307   -2.107335   -3.692580
H                 1.220633   -3.136512   -3.965317
C                -3.081528   -0.358635   -0.357750
C                -0.286186    4.300777   -1.305561
H                -0.510491    5.238738   -0.813462
C                 3.573044    0.435367    2.601920
H                 3.713331    0.468055    3.673920
C                 0.015951    4.243525   -2.662529
H                 0.034839    5.145082   -3.263495
C                -4.416022   -0.517873    0.004071
H                -5.173002   -0.644756   -0.759623
C                 0.373254   -4.355309    0.933479
H                 0.265511   -4.963080    1.823207
C                 0.706144   -4.915250   -0.295985
H                 0.867502   -5.982377   -0.393879
59
Parent 165
Fe                -0.045089   -0.061046   -0.009015
N                -0.112247    0.115889    2.145739
C                 1.035687    0.173108    2.837926
C                 1.021686    0.258422    4.232044
C                -0.205663    0.285414    4.885116
C                -1.388264    0.232122    4.151639
C                -1.304053    0.148813    2.762712
H                -2.344746    0.255772    4.655212
H                -0.242191    0.350155    5.966015
H                 1.940726    0.304569    4.799416
H                -0.283248   -2.618052    1.841437
H                 2.913473    0.003800   -1.195337
H                -0.410295    3.013612    0.620000
H                -2.876920   -0.128685   -1.396805
N                 2.068451    0.078115    0.679260
C                -2.474830    0.089968    1.852581
N                 0.170983   -2.256154   -0.132314
N                 0.511751   -0.494102   -2.049988
C                 3.127051    0.055654   -0.134619
C                 0.530677   -2.764973   -1.330774
N                 0.066170    1.884437   -1.035432
C                 4.437610    0.093902    0.332074
H                 5.263246    0.073847   -0.368320
C                 2.266833    0.142837    2.013378
N                -2.178934   -0.001856    0.537641
C                 0.701551   -1.769752   -2.418127
C                 0.000163   -3.081470    0.903391
C                 0.391738    1.865264   -2.346733
C                 4.648801    0.156254    1.705993
H                 5.653166    0.185340    2.111912
C                 0.630079    0.517826   -2.922480
C                 0.728107   -4.133086   -1.510396
H                 1.021106   -4.529041   -2.473381
C                 1.166956   -1.046574   -4.653773
H                 1.426358   -1.264911   -5.682858
C                -4.825252    0.069312    1.365078
H                -5.857542    0.097869    1.693624
C                -3.793882    0.127710    2.298965
H                -4.019329    0.202132    3.354107
C                 0.499401    3.041306   -3.086273
H                 0.763212    3.013875   -4.134889
C                -0.156797    3.056294   -0.433339
C                 0.963535    0.271741   -4.254446
H                 1.063533    1.079225   -4.966481
C                 1.037607   -2.084594   -3.735796
H                 1.193381   -3.108668   -4.045585
C                -3.171489   -0.057101   -0.355951
C                -0.071294    4.272371   -1.105065
H                -0.261319    5.197969   -0.576370
C                 3.549730    0.181655    2.559396
H                 3.695379    0.230354    3.629969
C                 0.263047    4.260096   -2.455529
H                 0.341895    5.185113   -3.014530
C                -4.513046   -0.024881    0.012590
H                -5.284383   -0.071921   -0.745734
C                 0.174630   -4.458821    0.803037
H                 0.023655   -5.089282    1.670343
C                 0.546240   -4.990061   -0.428101
H                 0.695070   -6.056689   -0.548460
59
Parent 166
Fe                -0.049784   -0.064980   -0.009008
N                -0.127927    0.133609    2.141419
C                 1.016720    0.203835    2.838030
C                 0.996003    0.306812    4.230896
C                -0.234415    0.337161    4.878004
C                -1.413519    0.269425    4.139948
C                -1.322659    0.168934    2.752630
H                -2.372347    0.294825    4.638965
H                -0.276160    0.415388    5.957819
H                 1.912317    0.363351    4.801767
H                -0.272414   -2.630517    1.826312
H                 2.910590   -0.025539   -1.184403
H                -0.369616    3.006430    0.659106
H                -2.873355   -0.179145   -1.410041
N                 2.058803    0.077814    0.685737
C                -2.488797    0.092070    1.837723
N                 0.163216   -2.256919   -0.149257
N                 0.496201   -0.480658   -2.054554
C                 3.120401    0.046174   -0.123959
C                 0.506170   -2.758025   -1.355833
N                 0.079847    1.891064   -1.012537
C                 4.428896    0.099399    0.346926
H                 5.257432    0.071037   -0.349745
C                 2.251481    0.166733    2.019287
N                -2.186122   -0.016102    0.525505
C                 0.673108   -1.754298   -2.436235
C                -0.002327   -3.089025    0.881802
C                 0.394508    1.882420   -2.326629
C                 4.634420    0.187671    1.720373
H                 5.637090    0.229581    2.129351
C                 0.615566    0.538809   -2.918038
C                 0.691885   -4.125911   -1.548677
H                 0.971666   -4.516147   -2.517900
C                 1.123524   -1.013369   -4.668959
H                 1.371631   -1.223879   -5.702446
C                -4.836580    0.048050    1.339207
H                -5.870630    0.074432    1.662366
C                -3.810237    0.127599    2.277107
H                -4.041365    0.216087    3.329940
C                 0.508162    3.065055   -3.054641
H                 0.763168    3.046198   -4.105621
C                -0.125371    3.058525   -0.396105
C                 0.935041    0.302732   -4.255263
H                 1.036019    1.116125   -4.960412
C                 0.994379   -2.059267   -3.759782
H                 1.139564   -3.081494   -4.080658
C                -3.173865   -0.092971   -0.371951
C                -0.033145    4.280795   -1.055666
H                -0.208986    5.202670   -0.515674
C                 3.532102    0.222240    2.569247
H                 3.673435    0.290895    3.639311
C                 0.289443    4.279389   -2.409053
H                 0.373008    5.209460   -2.958921
C                -4.517332   -0.065014   -0.010204
H                -5.284754   -0.129748   -0.771179
C                 0.161061   -4.466719    0.768248
H                 0.015098   -5.103379    1.631867
C                 0.515464   -4.990287   -0.471276
H                 0.655320   -6.056929   -0.601844
59
Parent 167
Fe                 0.121939    0.081527    0.020263
N                -0.078176    0.099752    2.170410
C                 1.017083    0.275188    2.923600
C                 0.914123    0.368574    4.312071
C                -0.349299    0.278579    4.890206
C                -1.475517    0.098296    4.091556
C                -1.302749    0.012708    2.709591
H                -2.457242    0.031132    4.539383
H                -0.456626    0.350425    5.965941
H                 1.788795    0.511151    4.931516
H                 0.213468   -2.453773    1.955241
H                 3.107195    0.262975   -1.012434
H                -0.285993    3.157934    0.579659
H                -2.591469   -0.388578   -1.538197
N                 2.166808    0.285775    0.818545
C                -2.401242   -0.184724    1.730273
N                 0.382354   -2.129151   -0.069864
N                 0.390254   -0.416428   -2.064282
C                 3.264477    0.325020    0.058542
C                 0.569621   -2.665178   -1.294836
N                 0.017123    1.985722   -1.087077
C                 4.544527    0.435078    0.594414
H                 5.406224    0.464795   -0.060535
C                 2.290124    0.345943    2.162948
N                -2.026240   -0.194074    0.431902
C                 0.570565   -1.698570   -2.418163
C                 0.367053   -2.933613    0.996264
C                 0.162146    1.925454   -2.428552
C                 4.678930    0.500059    1.977727
H                 5.657806    0.582635    2.435288
C                 0.371017    0.564336   -2.981537
C                 0.748600   -4.037549   -1.470738
H                 0.898949   -4.455194   -2.456886
C                 0.724723   -1.043409   -4.719077
H                 0.855871   -1.290933   -5.765714
C                -4.692365   -0.550833    1.112772
H                -5.732340   -0.690049    1.383889
C                -3.732032   -0.362739    2.103574
H                -4.020398   -0.360033    3.146174
C                 0.114921    3.074194   -3.215159
H                 0.231987    3.015661   -4.288751
C                -0.176423    3.170359   -0.498694
C                 0.538275    0.282424   -4.336002
H                 0.524601    1.068633   -5.078048
C                 0.742389   -2.049406   -3.759639
H                 0.886269   -3.079447   -4.054878
C                -2.949699   -0.381515   -0.514783
C                -0.235495    4.360807   -1.216761
H                -0.393948    5.298652   -0.699563
C                 3.537763    0.452560    2.774415
H                 3.624596    0.493019    3.851751
C                -0.086542    4.306813   -2.599069
H                -0.126013    5.211001   -3.195087
C                -4.298557   -0.561461   -0.221604
H                -5.012814   -0.707904   -1.022108
C                 0.536932   -4.311584    0.903231
H                 0.516266   -4.921888    1.797497
C                 0.731628   -4.870515   -0.356211
H                 0.868701   -5.939109   -0.473329
59
Parent 168
Fe                 0.114280    0.075476    0.017310
N                -0.093740    0.112534    2.163427
C                 0.999132    0.290947    2.919885
C                 0.891157    0.394565    4.307182
C                -0.374448    0.311011    4.881408
C                -1.497921    0.126579    4.079934
C                -1.320386    0.030662    2.699316
H                -2.481374    0.063880    4.524572
H                -0.485566    0.390862    5.956190
H                 1.763863    0.539994    4.928705
H                 0.207329   -2.462631    1.935693
H                 3.103967    0.245038   -1.007545
H                -0.299907    3.142553    0.608171
H                -2.593663   -0.405211   -1.549109
N                 2.157250    0.282704    0.819808
C                -2.416048   -0.172191    1.718005
N                 0.376366   -2.128842   -0.087539
N                 0.382918   -0.404464   -2.069203
C                 3.257616    0.315335    0.063470
C                 0.564031   -2.657635   -1.315675
N                 0.006162    1.987357   -1.069764
C                 4.535712    0.429061    0.603256
H                 5.399899    0.453087   -0.048638
C                 2.275431    0.354038    2.164033
N                -2.035884   -0.195537    0.421422
C                 0.563958   -1.683673   -2.432831
C                 0.361333   -2.938501    0.974574
C                 0.151616    1.939921   -2.411893
C                 4.664947    0.505025    1.986521
H                 5.642173    0.590653    2.447046
C                 0.362022    0.584088   -2.977749
C                 0.743884   -4.028774   -1.498994
H                 0.894650   -4.440818   -2.487464
C                 0.715863   -1.009587   -4.728155
H                 0.846421   -1.248548   -5.776852
C                -4.706189   -0.533773    1.094598
H                -5.747892   -0.665684    1.362708
C                -3.749090   -0.340785    2.087607
H                -4.041827   -0.326755    3.128896
C                 0.102837    3.095983   -3.187425
H                 0.220353    3.047769   -4.261499
C                -0.189844    3.165701   -0.470002
C                 0.528565    0.313201   -4.334558
H                 0.513625    1.105260   -5.070390
C                 0.735066   -2.023694   -3.777100
H                 0.879444   -3.051281   -4.080720
C                -2.956220   -0.387375   -0.527347
C                -0.250681    4.362861   -1.176787
H                -0.411093    5.295478   -0.650813
C                 3.520807    0.464819    2.779370
H                 3.603788    0.514108    3.856644
C                -0.100894    4.322312   -2.559477
H                -0.141615    5.232144   -3.146762
C                -4.307084   -0.558442   -0.238031
H                -5.018834   -0.708888   -1.040025
C                 0.532001   -4.315846    0.873901
H                 0.511620   -4.931283    1.764641
C                 0.727185   -4.867601   -0.388733
H                 0.864869   -5.935475   -0.511530
59
Parent 169
Fe                 8.265122   11.336401    6.006848
N                 9.351774   11.960542    7.762170
C                 8.910872   13.011919    8.470067
C                 9.587770   13.430420    9.618171
C                10.725592   12.734235   10.010986
C                11.170056   11.644934    9.265401
C                10.449406   11.280260    8.129740
H                12.052645   11.099064    9.568750
H                11.267130   13.038507   10.898683
H                 9.240059   14.275344   10.195993
H                10.620091   13.370812    5.436155
H                 5.715273   13.124353    5.373604
H                 7.391706    9.876262    8.674292
H                 9.486200    8.844078    4.527573
N                 7.180114   13.094076    6.817958
C                10.798741   10.144611    7.239735
N                 9.058294   12.568185    4.362313
N                 6.930195   11.028784    4.345517
C                 6.078278   13.613388    6.270059
C                 8.391793   12.511013    3.188207
N                 6.678953    9.997891    6.747531
C                 5.421280   14.717717    6.804292
H                 4.530575   15.103768    6.324442
C                 7.687269   13.655549    7.936509
N                 9.959816    9.950721    6.198566
C                 7.205504   11.618341    3.172674
C                10.129482   13.358693    4.469252
C                 5.728802    9.635396    5.857700
C                 5.938249   15.301175    7.957221
H                 5.457451   16.162728    8.405584
C                 5.888291   10.197117    4.492658
C                 8.799675   13.256564    2.083841
H                 8.255277   13.206825    1.150439
C                 5.316326   10.522730    2.190266
H                 4.678789   10.321497    1.337609
C                12.145653    8.282142    6.547380
H                13.002150    7.633232    6.687933
C                11.905970    9.323620    7.440546
H                12.573907    9.488577    8.275063
C                 4.674297    8.799757    6.220334
H                 3.916067    8.521026    5.500966
C                 6.606127    9.548069    8.002850
C                 5.046290    9.919035    3.415472
H                 4.203721    9.249598    3.520327
C                 6.402793   11.382942    2.055959
H                 6.613792   11.851281    1.104537
C                10.192782    8.950364    5.343074
C                 5.586454    8.707250    8.440079
H                 5.568221    8.365524    9.467361
C                 7.086324   14.764443    8.532183
H                 7.501599   15.206368    9.427861
C                 4.605124    8.328880    7.529129
H                 3.792503    7.677966    7.829794
C                11.276214    8.087835    5.478632
H                11.426938    7.290313    4.762163
C                10.600529   14.130385    3.410749
H                11.474332   14.756134    3.542499
C                 9.920556   14.075075    2.198072
H                10.252907   14.662335    1.350109
59
Parent 170
Fe                 8.256372   11.332842    6.017241
N                 9.356813   11.949730    7.764787
C                 8.922938   13.000339    8.478025
C                 9.607907   13.413524    9.623180
C                10.745978   12.712452   10.006925
C                11.182938   11.623933    9.255578
C                10.454489   11.264771    8.123133
H                12.065745   11.074625    9.552134
H                11.293733   13.012418   10.892286
H                 9.266196   14.257821   10.205565
H                10.604150   13.374389    5.442899
H                 5.710698   13.124555    5.399345
H                 7.377582    9.888412    8.691779
H                 9.459910    8.846616    4.517603
N                 7.183056   13.089539    6.835992
C                10.794802   10.131545    7.226297
N                 9.051124   12.556929    4.367684
N                 6.932003   11.005635    4.352674
C                 6.079501   13.611924    6.294539
C                 8.392023   12.485805    3.190283
N                 6.673109    9.992181    6.760980
C                 5.428169   14.717112    6.833938
H                 4.535794   15.106073    6.359580
C                 7.697840   13.648125    7.952611
N                 9.948039    9.943814    6.190280
C                 7.209405   11.588303    3.176679
C                10.119374   13.351557    4.473229
C                 5.729882    9.617172    5.869074
C                 5.952908   15.297699    7.984858
H                 5.476544   16.159798    8.436879
C                 5.892847   10.170498    4.501026
C                 8.804322   13.221473    2.080926
H                 8.266078   13.160506    1.144629
C                 5.329172   10.477575    2.194042
H                 4.696069   10.267675    1.340176
C                12.132785    8.269619    6.515776
H                12.988846    7.618228    6.647109
C                11.901714    9.307466    7.415541
H                12.575907    9.467425    8.246012
C                 4.679353    8.776772    6.232254
H                 3.926682    8.487695    5.511140
C                 6.597266    9.550495    8.019012
C                 5.056701    9.881255    3.422286
H                 4.216512    9.209031    3.528332
C                 6.412393   11.341591    2.058358
H                 6.625195   11.804425    1.104652
C                10.172811    8.947371    5.328342
C                 5.581178    8.705781    8.457063
H                 5.560227    8.370940    9.486557
C                 7.102857   14.757542    8.553018
H                 7.524262   15.197103    9.447022
C                 4.606946    8.314489    7.543945
H                 3.797351    7.660051    7.845119
C                11.255511    8.082105    5.452207
H                11.399739    7.287678    4.730978
C                10.594503   14.114065    3.409918
H                11.465689   14.743684    3.540546
C                 9.921979   14.044574    2.193802
H                10.257759   14.624285    1.342003
59
Parent 171
Fe                 8.244031   11.328457    6.030239
N                 9.364496   11.904665    7.777932
C                 8.951269   12.952008    8.507851
C                 9.650444   13.339672    9.653273
C                10.780553   12.616362   10.019215
C                11.195820   11.531288    9.250583
C                10.453981   11.198128    8.118840
H                12.072537   10.965208    9.533521
H                11.339062   12.896393   10.904422
H                 9.325585   14.181180   10.249321
H                10.603202   13.364905    5.485114
H                 5.718066   13.157175    5.455666
H                 7.335381    9.876496    8.691518
H                 9.398238    8.847409    4.485952
N                 7.200882   13.085572    6.880227
C                10.770254   10.072202    7.204058
N                 9.054506   12.560977    4.393714
N                 6.929570   11.019131    4.355268
C                 6.100618   13.629305    6.353340
C                 8.405638   12.497208    3.210404
N                 6.646148    9.994714    6.755945
C                 5.469195   14.737292    6.910367
H                 4.578804   15.144126    6.447428
C                 7.731868   13.623753    7.999349
N                 9.914255    9.912630    6.170842
C                 7.218614   11.606036    3.183954
C                10.126836   13.348337    4.511130
C                 5.707031    9.630618    5.855329
C                 6.010970   15.297301    8.063611
H                 5.550316   16.160907    8.528834
C                 5.884225   10.189413    4.491347
C                 8.832004   13.233771    2.106960
H                 8.301717   13.178801    1.165748
C                 5.339898   10.510482    2.181573
H                 4.712152   10.308275    1.321909
C                12.073304    8.199012    6.459342
H                12.919152    7.531747    6.576168
C                11.864645    9.227704    7.375021
H                12.545978    9.364969    8.203731
C                 4.647570    8.796416    6.206633
H                 3.898198    8.516378    5.478573
C                 6.557634    9.547692    8.011296
C                 5.054762    9.910052    3.404895
H                 4.209930    9.242242    3.501465
C                 6.428909   11.369011    2.058460
H                 6.651755   11.835417    1.108802
C                10.117625    8.925184    5.293535
C                 5.532040    8.708560    8.437765
H                 5.500793    8.369206    9.465517
C                 7.157371   14.734454    8.616885
H                 7.592060   15.157394    9.512553
C                 4.561767    8.328802    7.515608
H                 3.744938    7.679251    7.807683
C                11.186904    8.040923    5.398578
H                11.314075    7.254430    4.665533
C                10.616032   14.111082    3.454378
H                11.490091   14.734662    3.594509
C                 9.953676   14.049603    2.232240
H                10.300570   14.629774    1.385219
59
Parent 172
Fe                 8.231968   11.323085    6.041591
N                 9.373066   11.894820    7.776792
C                 8.971145   12.944208    8.510090
C                 9.686962   13.333790    9.644413
C                10.821317   12.609789    9.995845
C                11.224127   11.522061    9.224318
C                10.465966   11.187109    8.103905
H                12.104092   10.955644    9.496310
H                11.392875   12.891468   10.872160
H                 9.371875   14.177421   10.242743
H                10.586119   13.365324    5.497591
H                 5.697044   13.147167    5.501086
H                 7.317278    9.879381    8.703675
H                 9.358208    8.831535    4.489483
N                 7.199743   13.077351    6.905117
C                10.767447   10.058488    7.187442
N                 9.046311   12.550160    4.402132
N                 6.929180   10.998640    4.360377
C                 6.091700   13.619764    6.393326
C                 8.405959   12.475507    3.214886
N                 6.636671    9.985584    6.764324
C                 5.466859   14.727137    6.958957
H                 4.569826   15.133016    6.508179
C                 7.745065   13.615750    8.017299
N                 9.898136    9.899321    6.165362
C                 7.221766   11.580747    3.187425
C                10.116387   13.340428    4.520534
C                 5.704398    9.612036    5.860573
C                 6.023651   15.287631    8.104774
H                 5.568396   16.150723    8.576218
C                 5.886016   10.165723    4.495096
C                 8.838467   13.204011    2.108494
H                 8.315056   13.140130    1.164001
C                 5.351735   10.473806    2.181240
H                 4.728810   10.265353    1.319564
C                12.055500    8.179654    6.431149
H                12.900688    7.510052    6.538986
C                11.861360    9.211134    7.346885
H                12.553264    9.348300    8.166808
C                 4.648172    8.773002    6.210112
H                 3.904270    8.485160    5.479496
C                 6.544682    9.543322    8.021144
C                 5.062849    9.878245    3.406040
H                 4.219863    9.207996    3.501818
C                 6.438392   11.335423    2.059303
H                 6.664218   11.798072    1.108515
C                10.087579    8.909230    5.288079
C                 5.521945    8.699952    8.446046
H                 5.487583    8.364719    9.475051
C                 7.177852   14.725700    8.642677
H                 7.623941   15.148373    9.532854
C                 4.558548    8.310571    7.520678
H                 3.744145    7.657410    7.811472
C                11.155417    8.021870    5.381954
H                11.271083    7.233194    4.649333
C                10.611361   14.095732    3.461135
H                11.483289   14.722068    3.602232
C                 9.957552   14.023192    2.235000
H                10.309198   14.597201    1.385744
59
Parent 173
Fe                 8.225079   11.317543    6.049362
N                 9.384513   11.845632    7.785495
C                 9.006432   12.894121    8.532607
C                 9.734972   13.256504    9.667718
C                10.856934   12.506686   10.004811
C                11.235129   11.420532    9.218719
C                10.465082   11.113119    8.098462
H                12.105808   10.834742    9.479274
H                11.438053   12.767304   10.881359
H                 9.439131   14.099062   10.277350
H                10.600332   13.339706    5.531821
H                 5.722555   13.191830    5.542194
H                 7.282428    9.864311    8.696290
H                 9.297789    8.825067    4.459224
N                 7.230242   13.078562    6.938108
C                10.740256    9.990038    7.167055
N                 9.060520   12.545486    4.421374
N                 6.932433   11.011645    4.357371
C                 6.130803   13.647785    6.437034
C                 8.428972   12.481560    3.228959
N                 6.614011    9.989408    6.753675
C                 5.530916   14.761752    7.016540
H                 4.639968   15.189672    6.574186
C                 7.791488   13.594968    8.052837
N                 9.864473    9.861188    6.146224
C                 7.236702   11.598314    3.189548
C                10.138047   13.323672    4.551025
C                 5.684833    9.628335    5.841769
C                 6.104377   15.299915    8.164831
H                 5.668692   16.167348    8.646683
C                 5.879963   10.188538    4.480873
C                 8.877498   13.209504    2.128608
H                 8.360930   13.154182    1.179799
C                 5.361717   10.515983    2.165989
H                 4.741496   10.319175    1.299633
C                11.987393    8.094866    6.383748
H                12.818981    7.406826    6.480689
C                11.817117    9.118732    7.312658
H                12.513891    9.231589    8.132209
C                 4.620038    8.795285    6.179349
H                 3.878658    8.517675    5.442264
C                 6.511274    9.539201    8.006871
C                 5.060210    9.915836    3.385487
H                 4.210026    9.253543    3.472585
C                 6.457400   11.367615    2.055608
H                 6.693205   11.834274    1.109210
C                10.031084    8.878393    5.256279
C                 5.479552    8.700942    8.419983
H                 5.436466    8.359087    9.446476
C                 7.249738   14.709905    8.691643
H                 7.708746   15.114865    9.583495
C                 4.518695    8.325265    7.486352
H                 3.697446    7.676676    7.767954
C                11.081100    7.968518    5.335661
H                11.178614    7.186621    4.593174
C                10.649162   14.077539    3.498283
H                11.526645   14.693957    3.648365
C                10.004062   14.016462    2.266890
H                10.368368   14.589793    1.422523
59
Parent 174
Fe                 8.217422   11.315936    6.055863
N                 9.389144   11.832296    7.787014
C                 9.019861   12.880979    8.538398
C                 9.757275   13.238789    9.669058
C                10.878789   12.484214    9.997202
C                11.247649   11.398003    9.206864
C                10.468961   11.095138    8.091255
H                12.118068   10.808827    9.460472
H                11.466863   12.741378   10.870123
H                 9.468797   14.081590   10.281873
H                10.587229   13.340980    5.531506
H                 5.719902   13.198807    5.567434
H                 7.278539    9.869189    8.706276
H                 9.271372    8.817858    4.454867
N                 7.235137   13.076382    6.954584
C                10.733811    9.972768    7.156103
N                 9.052515   12.535565    4.422025
N                 6.932670   10.991047    4.361055
C                 6.134688   13.650644    6.461444
C                 8.424526   12.462172    3.228286
N                 6.612550    9.981738    6.762041
C                 5.541630   14.764559    7.048035
H                 4.649552   15.196695    6.612122
C                 7.804332   13.587335    8.067829
N                 9.851525    9.849563    6.140235
C                 7.235501   11.574521    3.191232
C                10.127489   13.317639    4.549645
C                 5.688839    9.608622    5.849501
C                 6.123167   15.297018    8.194906
H                 5.692771   16.164100    8.682107
C                 5.882974   10.164630    4.486785
C                 8.873829   13.184526    2.124603
H                 8.360121   13.121505    1.174726
C                 5.365514   10.481225    2.170224
H                 4.746665   10.278907    1.304156
C                11.968688    8.073723    6.362877
H                12.797990    7.382128    6.453949
C                11.807880    9.096775    7.294318
H                12.509703    9.205385    8.110146
C                 4.631014    8.767062    6.187889
H                 3.894092    8.479467    5.450155
C                 6.511531    9.534939    8.016600
C                 5.065249    9.884641    3.391752
H                 4.217289    9.219762    3.480818
C                 6.458101   11.336519    2.057519
H                 6.692840   11.800609    1.109594
C                10.009076    8.867391    5.248060
C                 5.486645    8.688817    8.430654
H                 5.444680    8.350143    9.458249
C                 7.269655   14.701714    8.713394
H                 7.734813   15.102053    9.604153
C                 4.531162    8.301031    7.496440
H                 3.715383    7.645860    7.778707
C                11.055775    7.952963    5.319934
H                11.145699    7.171861    4.575634
C                10.639117   14.066500    3.493592
H                11.514357   14.686461    3.642141
C                 9.997470   13.995879    2.260901
H                10.362281   14.565084    1.413967
59
Parent 175
Fe                 8.211116   11.314867    6.061363
N                 9.393266   11.818134    7.789082
C                 9.032210   12.866442    8.545104
C                 9.777031   13.218311    9.672587
C                10.897283   12.458228    9.992608
C                11.257465   11.372613    9.197562
C                10.471575   11.075656    8.085319
H                12.127003   10.779485    9.444822
H                11.491166   12.710851   10.862918
H                 9.495405   14.060853   10.288930
H                10.575774   13.342130    5.528404
H                 5.720821   13.207335    5.589300
H                 7.277998    9.873901    8.715823
H                 9.247198    8.813572    4.448307
N                 7.241280   13.074563    6.969835
C                10.726802    9.954778    7.145796
N                 9.045106   12.525880    4.421126
N                 6.933704   10.970430    4.364583
C                 6.140845   13.654541    6.483328
C                 8.419703   12.443318    3.226643
N                 6.613236    9.974133    6.770475
C                 5.554280   14.768271    7.076762
H                 4.661933   15.205269    6.646299
C                 7.817063   13.579126    8.082623
N                 9.839369    9.838704    6.133634
C                 7.233772   11.551465    3.192806
C                10.117728   13.311665    4.545942
C                 5.694385    9.589239    5.857997
C                 6.142462   15.294069    8.223314
H                 5.717044   16.160664    8.715720
C                 5.886470   10.141291    4.493440
C                 8.868963   13.160222    2.119427
H                 8.357378   13.089702    1.168935
C                 5.367136   10.448591    2.176039
H                 4.748498   10.241574    1.310933
C                11.949261    8.051983    6.342457
H                12.775685    7.356261    6.428098
C                11.797306    9.073342    7.277201
H                12.503076    9.176422    8.090361
C                 4.643793    8.739253    6.197883
H                 3.910894    8.441835    5.460030
C                 6.514754    9.530627    8.026400
C                 5.069335    9.855019    3.399605
H                 4.223352    9.187987    3.491320
C                 6.456790   11.307206    2.060172
H                 6.689390   11.769331    1.110761
C                 9.988404    8.858012    5.238508
C                 5.496997    8.676749    8.442076
H                 5.456825    8.341177    9.470762
C                 7.289042   14.692743    8.734787
H                 7.759226   15.087769    9.625293
C                 4.546300    8.277064    7.507974
H                 3.736218    7.615376    7.791443
C                11.031100    7.938384    5.303349
H                11.113958    7.158785    4.556634
C                10.629074   14.055657    3.486324
H                11.502256   14.679018    3.632709
C                 9.989873   13.975803    2.252924
H                10.354572   14.540982    1.403253
59
Parent 176
Fe                -0.007054   -0.078463    0.011254
N                -0.319147    0.315702    2.103590
C                 0.744944    0.417985    2.915024
C                 0.576054    0.631198    4.283322
C                -0.718863    0.733364    4.783840
C                -1.811462    0.626121    3.928101
C                -1.573864    0.413957    2.569883
H                -2.817366    0.706956    4.315895
H                -0.876721    0.897932    5.843011
H                 1.425469    0.716159    4.946709
H                -0.232315   -2.770989    1.628489
H                 3.032574   -0.201069   -0.856096
H                -0.130237    2.931158    0.968212
H                -2.660233   -0.205141   -1.704494
N                 2.002972    0.082263    0.903473
C                -2.633098    0.286430    1.537760
N                 0.043450   -2.247715   -0.343515
N                 0.281252   -0.326698   -2.107722
C                 3.138626   -0.036183    0.210440
C                 0.224388   -2.655527   -1.618665
N                 0.108273    1.955794   -0.828007
C                 4.393324    0.043808    0.807946
H                 5.287910   -0.059302    0.206733
C                 2.059530    0.291880    2.236895
N                -2.189497    0.076920    0.279140
C                 0.356326   -1.565651   -2.618491
C                -0.088201   -3.157667    0.625817
C                 0.284632    2.053969   -2.163686
C                 4.459298    0.258704    2.181037
H                 5.416346    0.328456    2.684620
C                 0.383612    0.762240   -2.885311
C                 0.279091   -4.008207   -1.946536
H                 0.425002   -4.325149   -2.970339
C                 0.648891   -0.642734   -4.807871
H                 0.793545   -0.767385   -5.874353
C                -4.911923    0.252338    0.783403
H                -5.974302    0.321451    0.985808
C                -3.994027    0.380122    1.822826
H                -4.338937    0.549704    2.833832
C                 0.365744    3.293075   -2.797824
H                 0.506735    3.359982   -3.868154
C                 0.010170    3.069997   -0.098004
C                 0.570250    0.634936   -4.263266
H                 0.652999    1.504861   -4.899862
C                 0.542657   -1.762231   -3.985814
H                 0.603388   -2.756288   -4.406630
C                -3.073172   -0.041506   -0.715376
C                 0.081727    4.342465   -0.657042
H                -0.002967    5.218048   -0.025644
C                 3.277762    0.385759    2.907072
H                 3.311962    0.555665    3.974736
C                 0.262625    4.451468   -2.032717
H                 0.323155    5.423693   -2.507611
C                -4.447713    0.037726   -0.510592
H                -5.127640   -0.065432   -1.346927
C                -0.045100   -4.526389    0.377158
H                -0.156072   -5.229782    1.192712
C                 0.142577   -4.954306   -0.933389
H                 0.182561   -6.011257   -1.169293
59
Parent 177
Fe                -0.008494   -0.056554    0.006992
N                -0.321836    0.308162    2.104707
C                 0.741880    0.401819    2.917735
C                 0.572523    0.602202    4.287891
C                -0.722519    0.701212    4.788687
C                -1.814737    0.603143    3.931382
C                -1.576653    0.403322    2.571382
H                -2.820769    0.681742    4.319295
H                -0.880774    0.856239    5.849236
H                 1.421758    0.680259    4.952358
H                -0.228909   -2.740882    1.635504
H                 3.030209   -0.173068   -0.859638
H                -0.134922    2.956116    0.952597
H                -2.660536   -0.172866   -1.709339
N                 2.000287    0.090246    0.902939
C                -2.635446    0.285404    1.537766
N                 0.045064   -2.226664   -0.338798
N                 0.281465   -0.312893   -2.110935
C                 3.135989   -0.022827    0.209085
C                 0.226627   -2.639871   -1.612005
N                 0.106123    1.974065   -0.839901
C                 4.390527    0.044577    0.808462
H                 5.285154   -0.053382    0.206451
C                 2.056660    0.281115    2.239137
N                -2.190965    0.090613    0.277145
C                 0.357229   -1.553994   -2.616362
C                -0.084340   -3.132277    0.634671
C                 0.282427    2.067526   -2.175973
C                 4.456308    0.240077    2.184467
H                 5.413252    0.299263    2.689592
C                 0.383104    0.773045   -2.892779
C                 0.283796   -3.993930   -1.933878
H                 0.430116   -4.315265   -2.956262
C                 0.649213   -0.639572   -4.809422
H                 0.793881   -0.768444   -5.875400
C                -4.913988    0.253090    0.782589
H                -5.976598    0.317037    0.985473
C                -3.996682    0.372151    1.823552
H                -4.342248    0.529290    2.836344
C                 0.361292    3.304218   -2.814873
H                 0.502120    3.367239   -3.885468
C                 0.005690    3.090883   -0.114165
C                 0.570020    0.640399   -4.270054
H                 0.652418    1.507785   -4.910139
C                 0.543507   -1.755824   -3.983004
H                 0.604629   -2.751491   -4.399932
C                -3.074116   -0.020105   -0.718742
C                 0.075010    4.361334   -0.678174
H                -0.011518    5.239159   -0.050154
C                 3.274710    0.361087    2.911441
H                 3.308738    0.515359    3.981484
C                 0.255959    4.465380   -2.054178
H                 0.314721    5.435887   -2.532792
C                -4.448894    0.053362   -0.513480
H                -5.128351   -0.042988   -1.351007
C                -0.038610   -4.502089    0.392312
H                -0.147831   -5.201988    1.211115
C                 0.149356   -4.935654   -0.916366
H                 0.191258   -5.993592   -1.147463
59
Parent 178
Fe                -0.006091   -0.054296    0.006751
N                -0.317099    0.290589    2.108492
C                 0.747598    0.379275    2.920901
C                 0.579972    0.573721    4.292107
C                -0.714357    0.672601    4.794714
C                -1.807591    0.579963    3.938093
C                -1.571234    0.385701    2.577003
H                -2.813114    0.658505    4.327322
H                -0.871258    0.823317    5.856083
H                 1.430095    0.647680    4.955902
H                -0.217421   -2.725367    1.658262
H                 3.030330   -0.175411   -0.862561
H                -0.133489    2.964809    0.928399
H                -2.659836   -0.169633   -1.705064
N                 2.002946    0.079531    0.902820
C                -2.631294    0.272863    1.544199
N                 0.050683   -2.227454   -0.320852
N                 0.284822   -0.328146   -2.109041
C                 3.137549   -0.033463    0.207151
C                 0.230223   -2.651159   -1.590783
N                 0.109085    1.968731   -0.856352
C                 4.392872    0.023746    0.805913
H                 5.286521   -0.073629    0.202354
C                 2.061357    0.259509    2.240383
N                -2.188123    0.085235    0.282087
C                 0.359627   -1.573483   -2.604048
C                -0.075273   -3.125034    0.660315
C                 0.285181    2.051765   -2.193155
C                 4.460739    0.208070    2.183374
H                 5.418375    0.258761    2.688107
C                 0.386330    0.751448   -2.899695
C                 0.287613   -4.007835   -1.901714
H                 0.432045   -4.337531   -2.921704
C                 0.650939   -0.676836   -4.804624
H                 0.795001   -0.814457   -5.869588
C                -4.910695    0.241842    0.791697
H                -5.973128    0.303503    0.996207
C                -3.992263    0.356370    1.832167
H                -4.336727    0.507360    2.846272
C                 0.362688    3.283279   -2.841894
H                 0.503154    3.337919   -3.913009
C                 0.007380    3.091117   -0.139413
C                 0.572890    0.607698   -4.275701
H                 0.655697    1.469842   -4.922764
C                 0.544841   -1.786264   -3.969312
H                 0.605058   -2.785223   -4.378400
C                -3.072365   -0.021808   -0.713260
C                 0.075483    4.357124   -0.713606
H                -0.011997    5.239797   -0.092561
C                 3.280305    0.328492    2.912314
H                 3.315898    0.473437    3.983616
C                 0.256326    4.450374   -2.090344
H                 0.314109    5.417112   -2.576639
C                -4.446950    0.049227   -0.505942
H                -5.127329   -0.043708   -1.343102
C                -0.028973   -4.496840    0.429290
H                -0.135473   -5.189966    1.254207
C                 0.156000   -4.941214   -0.876205
H                 0.197997   -6.000998   -1.098661
59
Parent 179
Fe                -0.005149   -0.052149    0.006859
N                -0.311546    0.273964    2.113073
C                 0.754954    0.359596    2.923561
C                 0.590350    0.550610    4.295616
C                -0.702781    0.649818    4.801162
C                -1.797892    0.560647    3.946533
C                -1.564553    0.369567    2.584510
H                -2.802552    0.639354    4.337948
H                -0.857294    0.798057    5.863230
H                 1.441994    0.621869    4.957750
H                -0.214683   -2.714064    1.678500
H                 3.028085   -0.185054   -0.866815
H                -0.136450    2.973859    0.903936
H                -2.661607   -0.173878   -1.696753
N                 2.005017    0.066534    0.901649
C                -2.626857    0.259604    1.553734
N                 0.053891   -2.229319   -0.303834
N                 0.290327   -0.343021   -2.106524
C                 3.137807   -0.048041    0.203282
C                 0.234460   -2.662331   -1.570395
N                 0.111503    1.963714   -0.872412
C                 4.394531    0.001452    0.799753
H                 5.286553   -0.096762    0.193923
C                 2.066913    0.239641    2.239905
N                -2.186154    0.076401    0.290167
C                 0.365236   -1.592327   -2.591370
C                -0.072111   -3.120261    0.683275
C                 0.290074    2.036385   -2.209470
C                 4.465953    0.178782    2.177971
H                 5.424793    0.222946    2.681029
C                 0.393265    0.730344   -2.905592
C                 0.292226   -4.021254   -1.871888
H                 0.437384   -4.358094   -2.889432
C                 0.660687   -0.712862   -4.798501
H                 0.806519   -0.858892   -5.862101
C                -4.907723    0.228602    0.805847
H                -5.969794    0.288551    1.012724
C                -3.987289    0.340598    1.844829
H                -4.329766    0.487639    2.860192
C                 0.367499    3.262643   -2.867812
H                 0.509838    3.308957   -3.939073
C                 0.006919    3.091569   -0.164517
C                 0.582453    0.575998   -4.279806
H                 0.666986    1.433041   -4.933372
C                 0.552421   -1.815539   -3.954929
H                 0.612662   -2.817576   -4.356361
C                -3.072275   -0.028917   -0.703724
C                 0.074837    4.353082   -0.748683
H                -0.015004    5.240498   -0.134790
C                 3.287452    0.300177    2.909823
H                 3.325672    0.438978    3.981856
C                 0.258456    4.435585   -2.125649
H                 0.316207    5.398507   -2.619456
C                -4.446466    0.040405   -0.493341
H                -5.128501   -0.050694   -1.329351
C                -0.025483   -4.493719    0.462052
H                -0.132210   -5.180888    1.291930
C                 0.160082   -4.947504   -0.840116
H                 0.202230   -6.008818   -1.055109
59
Parent 180
Fe                -0.004630   -0.052684    0.006610
N                -0.306583    0.257701    2.116598
C                 0.762078    0.345861    2.923954
C                 0.600783    0.542702    4.295800
C                -0.690808    0.644676    4.804221
C                -1.788292    0.551892    3.952719
C                -1.558277    0.355432    2.591157
H                -2.792041    0.631451    4.346328
H                -0.842525    0.797262    5.866077
H                 1.454159    0.615755    4.955486
H                -0.198728   -2.705937    1.703477
H                 3.025139   -0.227163   -0.867844
H                -0.112336    2.979579    0.879549
H                -2.663627   -0.214282   -1.684423
N                 2.006405    0.039902    0.900907
C                -2.623112    0.239251    1.563491
N                 0.064116   -2.234726   -0.282929
N                 0.297335   -0.363082   -2.103463
C                 3.137398   -0.084276    0.201235
C                 0.240683   -2.678033   -1.546476
N                 0.126942    1.954586   -0.889631
C                 4.395493   -0.037014    0.794879
H                 5.285823   -0.142700    0.187797
C                 2.071952    0.219261    2.238139
N                -2.184969    0.049653    0.300069
C                 0.370165   -1.617014   -2.576439
C                -0.059560   -3.118882    0.710564
C                 0.301600    2.015484   -2.227694
C                 4.470633    0.146998    2.172095
H                 5.430672    0.189060    2.673039
C                 0.401050    0.702753   -2.912715
C                 0.296687   -4.039474   -1.838141
H                 0.438907   -4.384002   -2.853515
C                 0.664101   -0.757866   -4.792187
H                 0.808526   -0.913833   -5.854568
C                -4.905266    0.200132    0.820380
H                -5.967012    0.259462    1.029084
C                -3.982946    0.319176    1.857012
H                -4.323505    0.470938    2.872332
C                 0.379647    3.235744   -2.896406
H                 0.518779    3.272843   -3.968437
C                 0.027569    3.088206   -0.190312
C                 0.588593    0.536199   -4.285156
H                 0.674331    1.387197   -4.946437
C                 0.555373   -1.852329   -3.938761
H                 0.614162   -2.857883   -4.331430
C                -3.072649   -0.063560   -0.691556
C                 0.096206    4.344693   -0.785339
H                 0.010497    5.237371   -0.178569
C                 3.294169    0.277056    2.905530
H                 3.335035    0.420025    3.976932
C                 0.275371    4.415117   -2.163425
H                 0.333613    5.373766   -2.665406
C                -4.446488    0.005300   -0.478697
H                -5.130159   -0.091762   -1.312678
C                -0.015088   -4.494033    0.499566
H                -0.120132   -5.174692    1.335048
C                 0.166476   -4.958079   -0.799579
H                 0.207093   -6.020996   -1.006797
59
F 140
Fe                 7.624583   10.738048    3.565168
N                 8.436872    9.445757    2.015429
C                 7.760609    8.324584    1.717472
C                 8.147169    7.512909    0.651900
C                 9.247046    7.894043   -0.108749
C                 9.945557    9.051976    0.215973
C                 9.514637    9.807386    1.306928
H                10.817706    9.342691   -0.352648
H                 9.563463    7.286230   -0.947770
H                 7.599705    6.613797    0.406517
F                 4.955866    9.888045    5.054934
F                10.182384   12.725787    4.838300
F                 6.152912   10.175930    0.421775
F                 7.904510    8.637005    5.947575
N                 6.259502    9.038753    3.442357
N                 7.424655   12.849479    4.035506
N                 6.858731   11.938048    1.629698
N                 7.706729   10.863050    5.748844
N                 9.847006   11.417228    3.039326
C                10.526413   12.399122    3.585297
C                10.226241   11.003293    1.806142
C                 6.573812    8.057213    2.561602
C                 5.812010    6.898163    2.480408
H                 6.070428    6.111272    1.786320
C                 4.702746    6.755766    3.316579
H                 4.097434    5.858887    3.267916
C                 4.377189    7.766239    4.210791
H                 3.528998    7.713262    4.879804
C                 5.207368    8.877285    4.213447
C                 7.366394   13.773810    3.067242
C                 7.204474   13.245643    1.696520
C                 6.580512   11.445748    0.445002
C                 6.684406   12.129044   -0.760572
C                 7.099479   13.450585   -0.690587
H                 7.213123   14.035492   -1.595181
C                 7.350467   14.026564    0.556169
H                 7.658619   15.060274    0.627970
C                 7.396985   15.135990    3.366734
H                 7.341544   15.878274    2.582703
C                 7.468519   15.522658    4.700368
H                 7.488312   16.573961    4.960974
C                 7.505773   14.555783    5.698915
H                 7.562168   14.847676    6.738064
C                 7.486955   13.211968    5.327547
C                 7.575157   12.096217    6.296709
C                 7.525515   12.266297    7.674734
H                 7.409204   13.248990    8.108798
H                 6.444312   11.633980   -1.691941
C                11.239801   11.639041    1.099101
C                11.559061   13.103700    2.978638
C                11.903988   12.713799    1.693233
H                11.510936   11.314278    0.104271
H                12.693353   13.229581    1.160128
H                12.054905   13.908265    3.504930
C                 7.788139    9.825789    6.552945
C                 7.618531   11.144675    8.500904
C                 7.754903    9.883260    7.938465
H                 7.581109   11.258285    9.577384
H                 7.830409    8.978847    8.526800
59
F 141
Fe                 7.618056   10.740435    3.559764
N                 8.445124    9.462408    2.007968
C                 7.776675    8.338611    1.701724
C                 8.173773    7.533518    0.635196
C                 9.275660    7.924133   -0.117848
C                 9.965267    9.085031    0.214881
C                 9.523937    9.833817    1.306459
H                10.838442    9.383173   -0.348260
H                 9.600313    7.321311   -0.957321
H                 7.633030    6.632112    0.383349
F                 4.944835    9.874066    5.029111
F                10.154681   12.748022    4.849355
F                 6.193370   10.215038    0.407148
F                 7.920837    8.588819    5.899833
N                 6.261376    9.037760    3.420251
N                 7.397812   12.837587    4.079554
N                 6.858099   11.966890    1.653416
N                 7.702571   10.816616    5.749818
N                 9.835739   11.442053    3.045145
C                10.506505   12.426551    3.597193
C                10.225036   11.032908    1.813298
C                 6.586664    8.061127    2.538108
C                 5.832741    6.897446    2.449553
H                 6.099808    6.114232    1.754593
C                 4.720270    6.745407    3.279749
H                 4.121187    5.844664    3.225474
C                 4.383563    7.751040    4.175368
H                 3.532435    7.690310    4.839991
C                 5.206440    8.867464    4.185586
C                 7.325816   13.782031    3.131857
C                 7.168005   13.281940    1.749908
C                 6.584981   11.495411    0.458886
C                 6.659216   12.210645   -0.730230
C                 7.036724   13.541396   -0.630943
H                 7.125292   14.151407   -1.521622
C                 7.282107   14.093677    0.627563
H                 7.560970   15.133882    0.721313
C                 7.340656   15.137563    3.461619
H                 7.275213   15.896770    2.694866
C                 7.410708   15.495508    4.803278
H                 7.418514   16.541003    5.086883
C                 7.462020   14.507333    5.780094
H                 7.516517   14.776835    6.825375
C                 7.458636   13.171957    5.379233
C                 7.561836   12.036608    6.323998
C                 7.516447   12.177030    7.705616
H                 7.393659   13.149224    8.161068
H                 6.425432   11.731628   -1.671536
C                11.239005   11.676230    1.113778
C                11.538437   13.138693    2.998029
C                11.893234   12.753764    1.713912
H                11.518376   11.355153    0.120050
H                12.682681   13.275224    1.186476
H                12.026427   13.944929    3.529091
C                 7.796280    9.763282    6.531079
C                 7.622965   11.038894    8.507278
C                 7.767991    9.790918    7.917658
H                 7.589219   11.129289    9.586096
H                 7.853929    8.874985    8.486461
59
F 142
Fe                 7.616985   10.739779    3.560419
N                 8.436519    9.447316    2.017734
C                 7.762545    8.325186    1.717630
C                 8.155710    7.512306    0.655616
C                 9.259812    7.893156   -0.099191
C                 9.954757    9.052687    0.226874
C                 9.516608    9.810233    1.313758
H                10.829025    9.343435   -0.338383
H                 9.581775    7.284082   -0.935179
H                 7.610456    6.612302    0.408539
F                 4.940873    9.889484    5.040360
F                10.145338   12.761550    4.827618
F                 6.217836   10.223376    0.403205
F                 7.932382    8.573291    5.887436
N                 6.251671    9.040651    3.433049
N                 7.389402   12.831476    4.097405
N                 6.863952   11.972499    1.663420
N                 7.704803   10.801029    5.753440
N                 9.828042   11.436525    3.036756
C                10.501450   12.423629    3.581115
C                10.221619   11.011001    1.811621
C                 6.571378    8.058078    2.555499
C                 5.811854    6.897526    2.473046
H                 6.074778    6.109691    1.781716
C                 4.699374    6.754685    3.304817
H                 4.095845    5.856649    3.255308
C                 4.368616    7.766049    4.196120
H                 3.518031    7.712560    4.862059
C                 5.196859    8.878577    4.200338
C                 7.314878   13.781720    3.155756
C                 7.160220   13.290140    1.770187
C                 6.595397   11.507410    0.465222
C                 6.660985   12.232820   -0.718229
C                 7.024189   13.566645   -0.608704
H                 7.105412   14.184653   -1.494547
C                 7.264788   14.111503    0.653946
H                 7.532714   15.153845    0.755118
C                 7.326508   15.135161    3.494545
H                 7.259303   15.899580    2.733182
C                 7.396852   15.484468    4.838432
H                 7.402661   16.528122    5.128783
C                 7.451733   14.490076    5.808739
H                 7.507095   14.752738    6.855722
C                 7.451087   13.157425    5.399125
C                 7.559215   12.016258    6.336110
C                 7.513315   12.146957    7.718729
H                 7.386477   13.115480    8.180906
H                 6.431790   11.758624   -1.663090
C                11.242950   11.640774    1.110520
C                11.540650   13.122959    2.979420
C                11.900157   12.721368    1.701833
H                11.526225   11.306809    0.122182
H                12.695501   13.232170    1.172839
H                12.030304   13.932418    3.503996
C                 7.803060    9.742682    6.527152
C                 7.624494   11.003614    8.512314
C                 7.774643    9.760405    7.913909
H                 7.590347   11.086216    9.591753
H                 7.864338    8.840881    8.476319
59
F 143
Fe                 7.617394   10.738590    3.558571
N                 8.449371    9.458315    2.012956
C                 7.784967    8.331793    1.708071
C                 8.184605    7.527249    0.642170
C                 9.283958    7.921994   -0.112521
C                 9.967288    9.087425    0.216737
C                 9.523441    9.836028    1.307602
H                10.836810    9.389958   -0.349632
H                 9.610520    7.319641   -0.951591
H                 7.647507    6.623303    0.391612
F                 4.943564    9.862474    5.030242
F                10.121911   12.793013    4.822981
F                 6.250873   10.250809    0.402436
F                 7.965507    8.534626    5.845690
N                 6.264505    9.029995    3.422218
N                 7.366327   12.817100    4.141437
N                 6.861311   11.991260    1.692527
N                 7.707899   10.760798    5.757002
N                 9.817839   11.464270    3.032225
C                10.478865   12.460508    3.575290
C                10.214467   11.044791    1.805933
C                 6.595527    8.051671    2.544056
C                 5.848334    6.883321    2.459308
H                 6.120383    6.099214    1.767294
C                 4.736767    6.727605    3.289909
H                 4.143021    5.823145    3.238841
C                 4.394626    7.734301    4.182222
H                 3.544263    7.670675    4.847562
C                 5.210848    8.855723    4.188526
C                 7.276105   13.783259    3.217714
C                 7.122333   13.314580    1.823822
C                 6.593129   11.543187    0.487565
C                 6.625155   12.294375   -0.681081
C                 6.951996   13.635262   -0.547649
H                 7.005322   14.273579   -1.421101
C                 7.191685   14.160566    0.723396
H                 7.430824   15.207916    0.842427
C                 7.271917   15.130312    3.581911
H                 7.192908   15.908624    2.835981
C                 7.342835   15.455389    4.931838
H                 7.336924   16.493469    5.241501
C                 7.412968   14.443953    5.883312
H                 7.468138   14.687452    6.934941
C                 7.427381   13.119442    5.448704
C                 7.551584   11.962473    6.363615
C                 7.510438   12.065931    7.748814
H                 7.374635   13.023792    8.230336
H                 6.398671   11.833260   -1.633027
C                11.225295   11.689000    1.102750
C                11.506411   13.174860    2.971142
C                11.868500   12.778775    1.692634
H                11.510946   11.359566    0.113596
H                12.655080   13.301012    1.161700
H                11.985586   13.991200    3.494743
C                 7.823522    9.689081    6.509278
C                 7.638994   10.908707    8.519357
C                 7.801558    9.679251    7.896220
H                 7.609185   10.969820    9.600372
H                 7.905743    8.750211    8.440230
59
F 144
Fe                 7.617071   10.738434    3.559606
N                 8.440110    9.442899    2.023253
C                 7.769104    8.319267    1.722844
C                 8.163111    7.508924    0.659246
C                 9.264098    7.894839   -0.097621
C                 9.954149    9.057606    0.226898
C                 9.515322    9.812733    1.315319
H                10.824262    9.353429   -0.342052
H                 9.586474    7.287988   -0.935067
H                 7.620573    6.607309    0.412048
F                 4.942854    9.874001    5.047238
F                10.111952   12.800007    4.806555
F                 6.271751   10.259523    0.399361
F                 7.988148    8.524863    5.828572
N                 6.255931    9.031636    3.437325
N                 7.357342   12.812009    4.157657
N                 6.865020   11.996728    1.702011
N                 7.713458   10.748787    5.758230
N                 9.810096   11.455778    3.026763
C                10.474854   12.452370    3.564858
C                10.211951   11.021152    1.807268
C                 6.579462    8.048781    2.561374
C                 5.825843    6.884202    2.481317
H                 6.092319    6.096811    1.790838
C                 4.715299    6.736606    3.314710
H                 4.116419    5.835346    3.267320
C                 4.381069    7.747415    4.205257
H                 3.532119    7.690230    4.872980
C                 5.203310    8.864534    4.206677
C                 7.263138   13.783079    3.239637
C                 7.112996   13.321841    1.842662
C                 6.601174   11.554519    0.493812
C                 6.625473   12.314237   -0.669503
C                 6.938789   13.657305   -0.526666
H                 6.985476   14.302342   -1.395548
C                 7.173471   14.175938    0.748035
H                 7.401895   15.224813    0.874094
C                 7.253339   15.127978    3.612095
H                 7.171363   15.910764    2.871202
C                 7.323493   15.445208    4.963915
H                 7.313552   16.481395    5.279753
C                 7.398653   14.428400    5.909334
H                 7.453880   14.665537    6.962451
C                 7.418357   13.106745    5.466599
C                 7.549501   11.944662    6.373669
C                 7.507908   12.037559    7.759621
H                 7.365628   12.990923    8.248206
H                 6.403579   11.857494   -1.624624
C                11.232741   11.650867    1.105382
C                11.512221   13.152707    2.961128
C                11.880280   12.741313    1.689266
H                11.523405   11.309639    0.121733
H                12.674805   13.252091    1.159026
H                11.993955   13.970381    3.480269
C                 7.837478    9.672386    6.502098
C                 7.644481   10.875354    8.521280
C                 7.815816    9.651723    7.888911
H                 7.614285   10.928019    9.602734
H                 7.926822    8.719438    8.425982
59
F 145
Fe                 7.645541   10.784358    3.501700
N                 8.463598    9.417315    2.033519
C                 7.778552    8.293241    1.767137
C                 8.175172    7.434937    0.742908
C                 9.295814    7.770406   -0.008933
C                10.001110    8.932940    0.281246
C                 9.557005    9.739755    1.329695
H                10.886303    9.189614   -0.283381
H                 9.621761    7.124829   -0.815446
H                 7.620664    6.533754    0.522416
F                 4.937619   10.004803    5.001819
F                10.134770   12.877841    4.691356
F                 6.342843   10.213585    0.340251
F                 7.981896    8.624769    5.834614
N                 6.255671    9.090682    3.435076
N                 7.387742   12.870426    4.037723
N                 6.919006   11.987119    1.600953
N                 7.727879   10.849386    5.697000
N                 9.845161   11.456583    2.969895
C                10.519233   12.463163    3.477200
C                10.266947   10.955817    1.782656
C                 6.574129    8.072221    2.598796
C                 5.804329    6.916337    2.550987
H                 6.067298    6.100579    1.892781
C                 4.681578    6.814752    3.374802
H                 4.069376    5.921565    3.351451
C                 4.353019    7.861107    4.225199
H                 3.495817    7.840464    4.884457
C                 5.192571    8.965093    4.197740
C                 7.305319   13.815349    3.091703
C                 7.170176   13.314911    1.706690
C                 6.673947   11.510124    0.402048
C                 6.720314   12.235243   -0.782505
C                 7.035845   13.580998   -0.673936
H                 7.099805   14.199894   -1.560565
C                 7.251327   14.136351    0.588756
H                 7.482295   15.187625    0.687955
C                 7.296810   15.170113    3.425951
H                 7.223634   15.931700    2.662340
C                 7.357430   15.524571    4.768981
H                 7.348531   16.569249    5.055568
C                 7.422956   14.534566    5.743329
H                 7.471772   14.801677    6.789554
C                 7.441372   13.200748    5.338325
C                 7.562372   12.063060    6.277613
C                 7.506614   12.194972    7.659758
H                 7.364016   13.162453    8.119632
H                 6.513379   11.751160   -1.727473
C                11.319110   11.529188    1.078770
C                11.587072   13.111024    2.868155
C                11.977197   12.631574    1.627231
H                11.626794   11.134807    0.120565
H                12.796672   13.098636    1.094696
H                12.074400   13.941613    3.360890
C                 7.834601    9.793265    6.472411
C                 7.627374   11.053924    8.455254
C                 7.796833    9.812088    7.859038
H                 7.585071   11.137078    9.534361
H                 7.893893    8.894319    8.423094
59
F 146
Fe                 7.653199   10.796138    3.485315
N                 8.474014    9.414733    2.034894
C                 7.787509    8.290281    1.773838
C                 8.187056    7.423285    0.758131
C                 9.312177    7.750319    0.009250
C                10.018700    8.913449    0.293757
C                 9.571413    9.729525    1.333716
H                10.906807    9.163730   -0.269131
H                 9.640516    7.097853   -0.790722
H                 7.631510    6.521738    0.541806
F                 4.932719   10.031545    4.981416
F                10.126724   12.907374    4.662885
F                 6.381588   10.220624    0.322658
F                 7.998353    8.626925    5.811141
N                 6.257667    9.104032    3.427598
N                 7.381134   12.876858    4.032951
N                 6.930242   11.997380    1.591393
N                 7.733357   10.850923    5.683030
N                 9.849326   11.465310    2.956487
C                10.521945   12.475751    3.458223
C                10.281333   10.948343    1.779732
C                 6.578934    8.078004    2.601658
C                 5.808754    6.922096    2.560491
H                 6.074269    6.100484    1.910629
C                 4.682457    6.828119    3.380313
H                 4.069935    5.935035    3.362104
C                 4.351028    7.881988    4.220174
H                 3.491125    7.867469    4.876073
C                 5.191266    8.985387    4.186810
C                 7.291447   13.824863    3.090659
C                 7.159704   13.328823    1.703501
C                 6.689985   11.522333    0.390615
C                 6.719895   12.254391   -0.790174
C                 7.012437   13.604737   -0.675471
H                 7.062466   14.229385   -1.558947
C                 7.222950   14.157003    0.589407
H                 7.436024   15.211601    0.692813
C                 7.273865   15.178178    3.430640
H                 7.195159   15.942780    2.670639
C                 7.333489   15.527450    4.775056
H                 7.317935   16.570872    5.065901
C                 7.406641   14.533956    5.745318
H                 7.454500   14.797093    6.792595
C                 7.433515   13.202001    5.334808
C                 7.561621   12.061080    6.269086
C                 7.505400   12.186781    7.651815
H                 7.357853   13.151531    8.115882
H                 6.518337   11.771653   -1.736984
C                11.343305   11.508874    1.080269
C                11.598655   13.111862    2.852422
C                12.000088   12.615387    1.621934
H                11.659995   11.101345    0.130578
H                12.827170   13.072405    1.092458
H                12.083908   13.946730    3.339941
C                 7.845300    9.792015    6.453809
C                 7.632023   11.042884    8.442291
C                 7.807500    9.804570    7.840557
H                 7.589459   11.121066    9.521764
H                 7.909102    8.884805    8.400560
59
F 147
Fe                 7.662830   10.807663    3.469623
N                 8.485494    9.412142    2.035480
C                 7.797190    8.287647    1.779575
C                 8.199536    7.412018    0.772437
C                 9.329288    7.730532    0.026794
C                10.037471    8.893907    0.305988
C                 9.587206    9.719009    1.337570
H                10.928624    9.137645   -0.254936
H                 9.659870    7.071293   -0.766676
H                 7.642787    6.510264    0.560095
F                 4.929161   10.060541    4.958814
F                10.119050   12.934721    4.635238
F                 6.420062   10.226880    0.305414
F                 8.017498    8.629674    5.789182
N                 6.261070    9.118037    3.419258
N                 7.373961   12.882843    4.028066
N                 6.940225   12.006878    1.581956
N                 7.740786   10.852865    5.669568
N                 9.854768   11.472714    2.943573
C                10.526062   12.486394    3.440753
C                10.297543   10.939894    1.777728
C                 6.584224    8.084669    2.603246
C                 5.812225    6.929783    2.567763
H                 6.079446    6.102473    1.925862
C                 4.681943    6.844373    3.383000
H                 4.068010    5.952181    3.369209
C                 4.348417    7.905743    4.212484
H                 3.485352    7.898081    4.864337
C                 5.190676    9.007527    4.174108
C                 7.275685   13.833634    3.089380
C                 7.146529   13.341792    1.700258
C                 6.704287   11.533638    0.379496
C                 6.715838   12.272288   -0.797486
C                 6.983755   13.627127   -0.676831
H                 7.018242   14.257295   -1.557116
C                 7.189736   14.176458    0.590055
H                 7.383469   15.234314    0.697600
C                 7.248486   15.185482    3.434807
H                 7.163294   15.952812    2.678310
C                 7.307861   15.529960    4.780434
H                 7.285234   16.572123    5.075295
C                 7.389930   14.533331    5.746766
H                 7.437443   14.792780    6.794973
C                 7.425842   13.203240    5.331054
C                 7.562199   12.059569    6.260654
C                 7.505709   12.179544    7.643900
H                 7.352667   13.141586    8.111818
H                 6.519444   11.790705   -1.745963
C                11.370232   11.487257    1.084258
C                11.612552   13.110315    2.839772
C                12.025987   12.597158    1.620231
H                11.696443   11.066832    0.143492
H                12.861404   13.043859    1.095053
H                12.095843   13.948923    3.322795
C                 7.858429    9.791558    6.436143
C                 7.638949   11.033244    8.429786
C                 7.820863    9.798371    7.822992
H                 7.596287   11.106866    9.509580
H                 7.927485    8.876890    8.379239
59
F 148
Fe                 7.665505   10.807730    3.468489
N                 8.483470    9.397970    2.045873
C                 7.789057    8.276563    1.793246
C                 8.189400    7.393639    0.791701
C                 9.323368    7.701908    0.048086
C                10.037654    8.862317    0.323880
C                 9.589272    9.694999    1.350255
H                10.931449    9.098143   -0.236188
H                 9.652399    7.037070   -0.741349
H                 7.628047    6.494152    0.581872
F                 4.919534   10.082426    4.953618
F                10.114139   12.938299    4.623170
F                 6.437906   10.229638    0.309273
F                 8.024663    8.616484    5.778700
N                 6.252698    9.124229    3.423908
N                 7.366459   12.877877    4.042213
N                 6.940152   12.010300    1.592514
N                 7.744845   10.840034    5.671043
N                 9.855097   11.461720    2.943211
C                10.530118   12.474264    3.437915
C                10.305394   10.913898    1.787017
C                 6.572184    8.085076    2.613871
C                 5.793105    6.934881    2.580764
H                 6.057437    6.103107    1.943443
C                 4.659366    6.860220    3.392207
H                 4.039928    5.971816    3.380164
C                 4.329444    7.927578    4.215401
H                 3.463823    7.928369    4.863907
C                 5.178637    9.024041    4.175053
C                 7.263321   13.833403    3.108742
C                 7.122678   13.348277    1.718068
C                 6.696420   11.541202    0.389870
C                 6.675317   12.288561   -0.781431
C                 6.916309   13.647725   -0.654279
H                 6.923331   14.285278   -1.529872
C                 7.130570   14.191553    0.613542
H                 7.301262   15.252780    0.725684
C                 7.242905   15.183591    3.461465
H                 7.157480   15.955855    2.710156
C                 7.311520   15.521090    4.808395
H                 7.294653   16.561887    5.108415
C                 7.395805   14.519448    5.769279
H                 7.450212   14.773244    6.818545
C                 7.426332   13.191547    5.346395
C                 7.565063   12.042952    6.269272
C                 7.508443   12.155148    7.653174
H                 7.353902   13.114398    8.126329
H                 6.474789   11.809832   -1.730484
C                11.390816   11.444861    1.100642
C                11.628886   13.082346    2.843125
C                12.051070   12.553671    1.633331
H                11.724096   11.012291    0.167938
H                12.896552   12.987401    1.113414
H                12.114453   13.921126    3.323548
C                 7.863821    9.774645    6.431724
C                 7.642901   11.004588    8.432572
C                 7.826203    9.773498    7.818638
H                 7.600022   11.071945    9.512771
H                 7.933853    8.848916    8.369527
59
F 149
Fe                 7.674853   10.819506    3.453000
N                 8.494277    9.395263    2.046186
C                 7.797799    8.274317    1.797793
C                 8.200594    7.383479    0.804260
C                 9.339177    7.683525    0.064290
C                10.055424    8.843747    0.335681
C                 9.604336    9.684707    1.354129
H                10.952227    9.073309   -0.222156
H                 9.670217    7.012483   -0.719034
H                 7.637804    6.484133    0.597679
F                 4.919922   10.106979    4.936180
F                10.105790   12.964357    4.595437
F                 6.475502   10.237005    0.292352
F                 8.049675    8.621158    5.757772
N                 6.257196    9.136736    3.416716
N                 7.358718   12.884233    4.037163
N                 6.949370   12.020175    1.583188
N                 7.753822   10.843169    5.657810
N                 9.860093   11.468536    2.930419
C                10.533711   12.484119    3.421045
C                10.321011   10.905332    1.785663
C                 6.576957    8.091669    2.614411
C                 5.795194    6.943203    2.585313
H                 6.059969    6.106996    1.954000
C                 4.658413    6.876098    3.393105
H                 4.036903    5.989105    3.384196
C                 4.328343    7.949217    4.208664
H                 3.460512    7.955949    4.854179
C                 5.180212    9.043562    4.164688
C                 7.247863   13.842179    3.107038
C                 7.109416   13.360664    1.714688
C                 6.710112   11.552572    0.378948
C                 6.671377   12.305156   -0.788529
C                 6.887954   13.667791   -0.655519
H                 6.879751   14.309731   -1.527886
C                 7.097506   14.209060    0.614156
H                 7.248433   15.272743    0.730708
C                 7.219298   15.190979    3.464708
H                 7.128891   15.965767    2.716617
C                 7.287430   15.524027    4.812760
H                 7.264457   16.563632    5.116480
C                 7.379356   14.519577    5.770028
H                 7.433413   14.769970    6.820134
C                 7.418166   13.193458    5.342321
C                 7.565028   12.042373    6.260696
C                 7.506431   12.148957    7.644969
H                 7.344407   13.105281    8.121550
H                 6.476222   11.827409   -1.739189
C                11.417083   11.423359    1.106375
C                11.642269   13.080075    2.832255
C                12.076355   12.535191    1.633982
H                11.759777   10.978366    0.183013
H                12.930142   12.958745    1.119273
H                12.125918   13.922309    3.308543
C                 7.879790    9.775845    6.414630
C                 7.648348   10.996431    8.420106
C                 7.840936    9.769118    7.801547
H                 7.603953   11.059310    9.500516
H                 7.954657    8.843171    8.348923
59
F 150
Fe                 7.682809   10.831683    3.437397
N                 8.503315    9.392463    2.046792
C                 7.803789    8.272800    1.801692
C                 8.208389    7.374287    0.815820
C                 9.352160    7.665314    0.080245
C                10.071522    8.824349    0.348312
C                 9.618202    9.673525    1.358946
H                10.971750    9.047034   -0.206763
H                 9.684760    6.988230   -0.697199
H                 7.643291    6.475823    0.611705
F                 4.921417   10.129917    4.922747
F                10.095605   12.990713    4.566658
F                 6.514159   10.246262    0.273304
F                 8.083852    8.628167    5.735005
N                 6.260296    9.149368    3.410340
N                 7.350362   12.891114    4.031586
N                 6.957500   12.031003    1.572988
N                 7.764766   10.847425    5.643762
N                 9.864070   11.474750    2.917749
C                10.536576   12.493045    3.404530
C                10.336369   10.895123    1.785733
C                 6.578971    8.099237    2.614196
C                 5.793575    6.953208    2.587978
H                 6.057671    6.113297    1.961319
C                 4.654390    6.893303    3.392891
H                 4.030113    6.008234    3.386264
C                 4.325863    7.971065    4.202860
H                 3.456553    7.983330    4.846305
C                 5.181176    9.062718    4.156167
C                 7.228846   13.851246    3.105111
C                 7.095986   13.373449    1.710783
C                 6.725753   11.565192    0.366460
C                 6.673479   12.322671   -0.797294
C                 6.866980   13.688078   -0.657878
H                 6.847046   14.334019   -1.527097
C                 7.068826   14.226561    0.614203
H                 7.201780   15.292058    0.735625
C                 7.185914   15.198300    3.468109
H                 7.087096   15.975244    2.723334
C                 7.251103   15.526711    4.817421
H                 7.217010   16.564800    5.125241
C                 7.354353   14.519596    5.770770
H                 7.405951   14.766502    6.821823
C                 7.407146   13.195654    5.337903
C                 7.565978   12.042484    6.251596
C                 7.508911   12.143316    7.636388
H                 7.338809   13.096255    8.116929
H                 6.485863   11.846197   -1.750100
C                11.444499   11.398669    1.115166
C                11.656320   13.075316    2.823349
C                12.103316   12.513032    1.637992
H                11.797311   10.940459    0.202184
H                12.966537   12.925149    1.129775
H                12.138281   13.920775    3.295611
C                 7.902895    9.778633    6.396329
C                 7.663110   10.989264    8.406882
C                 7.866534    9.766263    7.783312
H                 7.620026   11.047631    9.487600
H                 7.990401    8.839412    8.326954
59
F 151
Fe                 7.689077   10.844180    3.421138
N                 8.512513    9.389238    2.048748
C                 7.809362    8.271382    1.805962
C                 8.216734    7.364385    0.829052
C                 9.367407    7.644875    0.100166
C                10.090486    8.802076    0.365892
C                 9.633747    9.660493    1.367178
H                10.995451    9.016697   -0.184609
H                 9.702416    6.961067   -0.670327
H                 7.648814    6.467308    0.626646
F                 4.920789   10.154917    4.906373
F                10.084689   13.017833    4.537998
F                 6.555956   10.256307    0.252899
F                 8.118254    8.636154    5.708426
N                 6.261516    9.163237    3.402032
N                 7.341743   12.898656    4.025047
N                 6.964778   12.042554    1.561946
N                 7.775991   10.852307    5.627786
N                 9.868754   11.480106    2.907024
C                10.540149   12.501069    3.389974
C                10.353641   10.882789    1.789488
C                 6.579032    8.108081    2.612112
C                 5.788615    6.965516    2.587095
H                 6.051859    6.121907    1.965078
C                 4.645940    6.913794    3.387568
H                 4.017834    6.031431    3.381907
C                 4.319285    7.996071    4.192210
H                 3.447792    8.014477    4.832551
C                 5.179374    9.084018    4.144449
C                 7.206073   13.860712    3.102677
C                 7.079015   13.386769    1.706370
C                 6.741535   11.578553    0.352975
C                 6.673817   12.340863   -0.806785
C                 6.841079   13.708963   -0.660555
H                 6.807701   14.358882   -1.526389
C                 7.034374   14.244553    0.614036
H                 7.147153   15.311732    0.740669
C                 7.145153   15.205580    3.471445
H                 7.035015   15.984471    2.730310
C                 7.207302   15.529069    4.822047
H                 7.159058   16.565252    5.134352
C                 7.325407   14.519462    5.771081
H                 7.374009   14.762702    6.823126
C                 7.395831   13.198213    5.332630
C                 7.570086   12.043236    6.241219
C                 7.520872   12.138369    7.626749
H                 7.345599   13.087907    8.112137
H                 6.494662   11.865685   -1.761853
C                11.475085   11.370481    1.129370
C                11.672386   13.068233    2.818212
C                12.133575   12.487222    1.647482
H                11.838833   10.898118    0.228020
H                13.007226   12.886787    1.147125
H                12.152562   13.916947    3.286432
C                 7.929263    9.782122    6.375348
C                 7.690404   10.982882    8.391866
C                 7.901421    9.764153    7.762478
H                 7.653605   11.036864    9.473044
H                 8.037528    8.836534    8.301876
59
F 152
Fe                 7.695251   10.856456    3.404836
N                 8.523698    9.385984    2.052274
C                 7.817502    8.269373    1.812182
C                 8.230345    7.351698    0.847647
C                 9.389531    7.620307    0.127795
C                10.115157    8.776610    0.390095
C                 9.652538    9.646312    1.378950
H                11.026047    8.982216   -0.154006
H                 9.729065    6.927977   -0.633050
H                 7.660624    6.455172    0.647796
F                 4.918840   10.183861    4.884551
F                10.074406   13.048242    4.507348
F                 6.599289   10.265833    0.234462
F                 8.146579    8.642929    5.678258
N                 6.262616    9.178556    3.391484
N                 7.333584   12.906000    4.018793
N                 6.971817   12.053896    1.551860
N                 7.786739   10.856525    5.610666
N                 9.875098   11.486266    2.897192
C                10.544430   12.511262    3.374643
C                10.372859   10.870508    1.795337
C                 6.579342    8.118049    2.608578
C                 5.781720    6.980563    2.582339
H                 6.043793    6.133047    1.965210
C                 4.633546    6.938989    3.375480
H                 3.999968    6.060551    3.368864
C                 4.308801    8.026049    4.174436
H                 3.433675    8.051930    4.809543
C                 5.175684    9.108698    4.127895
C                 7.182844   13.869815    3.100788
C                 7.058839   13.399602    1.702817
C                 6.755613   11.591268    0.340951
C                 6.667631   12.357866   -0.814563
C                 6.804854   13.728531   -0.661697
H                 6.753837   14.382078   -1.523935
C                 6.991228   14.261537    0.614970
H                 7.080808   15.330252    0.746682
C                 7.105905   15.212308    3.475483
H                 6.984228   15.993207    2.738278
C                 7.167772   15.530727    4.827274
H                 7.107119   16.564869    5.144140
C                 7.301286   14.518746    5.771808
H                 7.348941   14.758258    6.824760
C                 7.387298   13.200404    5.327569
C                 7.576785   12.043346    6.230479
C                 7.537636   12.132184    7.616765
H                 7.359857   13.078351    8.107790
H                 6.496089   11.883718   -1.771526
C                11.506561   11.342953    1.145065
C                11.688146   13.063993    2.811717
C                12.163610   12.463470    1.656730
H                11.881153   10.855873    0.256127
H                13.046832   12.850983    1.163752
H                12.165659   13.917130    3.274586
C                 7.953562    9.784218    6.352151
C                 7.721236   10.974595    8.375483
C                 7.936163    9.760013    7.739351
H                 7.692449   11.023736    9.457137
H                 8.083035    8.831179    8.273813
59
F 153
Fe                 7.696132   10.855449    3.405843
N                 8.519074    9.371243    2.064894
C                 7.805783    8.258317    1.827974
C                 8.218580    7.330024    0.873695
C                 9.384804    7.584414    0.159990
C                10.116871    8.737548    0.418006
C                 9.653892    9.618460    1.396814
H                11.032480    8.932395   -0.122101
H                 9.724616    6.883543   -0.592874
H                 7.644095    6.435754    0.677297
F                 4.914377   10.211966    4.881367
F                10.065756   13.059625    4.484752
F                 6.622458   10.272815    0.234526
F                 8.158443    8.629715    5.660637
N                 6.252349    9.187684    3.396130
N                 7.323961   12.899358    4.034738
N                 6.969158   12.057943    1.562951
N                 7.793176   10.842800    5.610706
N                 9.874038   11.475571    2.895255
C                10.544672   12.503280    3.365255
C                10.378654   10.842421    1.806307
C                 6.561253    8.122274    2.617165
C                 5.750322    6.994300    2.588657
H                 6.004926    6.143067    1.973558
C                 4.598151    6.967439    3.376668
H                 3.954412    6.096427    3.368284
C                 4.282430    8.059262    4.172892
H                 3.404916    8.095872    4.804172
C                 5.161683    9.131942    4.128130
C                 7.161446   13.867244    3.123164
C                 7.034224   13.403970    1.723052
C                 6.754322   11.600110    0.349882
C                 6.644890   12.373242   -0.799402
C                 6.757654   13.745040   -0.637394
H                 6.688500   14.403814   -1.494375
C                 6.943333   14.272034    0.641825
H                 7.014134   15.341191    0.780626
C                 7.078158   15.207095    3.506229
H                 6.947654   15.991881    2.774671
C                 7.146768   15.518063    4.859408
H                 7.081880   16.549995    5.182570
C                 7.292686   14.501591    5.797326
H                 7.345486   14.735318    6.851357
C                 7.383928   13.186464    5.344866
C                 7.584394   12.024947    6.239530
C                 7.555457   12.104765    7.626611
H                 7.378964   13.047261    8.125105
H                 6.476053   11.902836   -1.758680
C                11.521886   11.299238    1.161589
C                11.697699   13.041051    2.806910
C                12.181220   12.422023    1.665176
H                11.902217   10.798279    0.282912
H                13.071978   12.797170    1.176218
H                12.175653   13.897512    3.263115
C                 7.967774    9.765960    6.343764
C                 7.747750   10.942730    8.376366
C                 7.960667    9.732704    7.730861
H                 7.727129   10.984819    9.458504
H                 8.113554    8.800833    8.258301
59
F 154
Fe                 7.703400   10.866370    3.390864
N                 8.532188    9.369031    2.069203
C                 7.816578    8.256302    1.836890
C                 8.236259    7.314972    0.898697
C                 9.412070    7.555663    0.195952
C                10.145974    8.708704    0.448638
C                 9.675459    9.603620    1.411174
H                11.068367    8.893109   -0.083498
H                 9.757772    6.844197   -0.544188
H                 7.660424    6.420565    0.706854
F                 4.913574   10.254739    4.847023
F                10.053024   13.098968    4.443686
F                 6.665665   10.282962    0.217322
F                 8.188522    8.635073    5.624176
N                 6.254720    9.207242    3.382325
N                 7.313420   12.904036    4.030082
N                 6.974665   12.068492    1.554280
N                 7.805398   10.844734    5.592508
N                 9.880940   11.484743    2.882312
C                10.547230   12.519726    3.342605
C                10.399129   10.831174    1.811878
C                 6.563202    8.134144    2.614287
C                 5.743746    7.012324    2.586668
H                 5.996689    6.154780    1.979701
C                 4.584635    7.000291    3.364948
H                 3.934362    6.134133    3.357242
C                 4.270069    8.100193    4.150710
H                 3.387412    8.147631    4.774042
C                 5.157598    9.165903    4.105325
C                 7.137222   13.873831    3.123297
C                 7.012058   13.414808    1.721461
C                 6.766551   11.612361    0.339344
C                 6.635704   12.388974   -0.805299
C                 6.718131   13.762055   -0.636151
H                 6.630693   14.423749   -1.489207
C                 6.897547   14.286150    0.645150
H                 6.945120   15.355835    0.789380
C                 7.041278   15.211055    3.512802
H                 6.900511   15.998024    2.785480
C                 7.112366   15.516604    4.867094
H                 7.038317   16.546409    5.195035
C                 7.272878   14.497645    5.800086
H                 7.327831   14.727187    6.854972
C                 7.375661   13.185661    5.341297
C                 7.590563   12.021459    6.229130
C                 7.568631   12.092493    7.616773
H                 7.387362   13.030467    8.122082
H                 6.474332   11.920016   -1.766565
C                11.553169   11.273184    1.176094
C                11.709863   13.044199    2.791593
C                12.208640   12.402902    1.668946
H                11.944791   10.755583    0.312202
H                13.107707   12.766478    1.186501
H                12.183142   13.907925    3.238868
C                 7.992523    9.764528    6.317263
C                 7.774314   10.927198    8.358019
C                 7.993256    9.722606    7.704102
H                 7.759365   10.962432    9.440496
H                 8.156260    8.788941    8.225286
59
F 155
Fe                 7.711091   10.876960    3.376795
N                 8.546845    9.367088    2.073034
C                 7.828913    8.254593    1.845030
C                 8.257698    7.298132    0.926717
C                 9.445645    7.522841    0.239088
C                10.181611    8.675466    0.487040
C                 9.701179    9.586542    1.429562
H                11.112813    8.847495   -0.033737
H                 9.799131    6.799135   -0.485341
H                 7.680675    6.403465    0.739619
F                 4.915363   10.305298    4.803605
F                10.036970   13.142304    4.398038
F                 6.703895   10.291703    0.202227
F                 8.236489    8.644231    5.585775
N                 6.258579    9.229483    3.364699
N                 7.299998   12.907230    4.025810
N                 6.974879   12.077508    1.546674
N                 7.824681   10.847528    5.573726
N                 9.888863   11.493927    2.869923
C                10.549981   12.536844    3.319891
C                10.423813   10.817316    1.822179
C                 6.564413    8.148966    2.606644
C                 5.731547    7.037176    2.575174
H                 5.980205    6.173469    1.975216
C                 4.563115    7.044050    3.339698
H                 3.902415    6.185844    3.328768
C                 4.251873    8.152107    4.115645
H                 3.362157    8.213395    4.727613
C                 5.152538    9.206697    4.074294
C                 7.107794   13.878487    3.124024
C                 6.982138   13.423464    1.720841
C                 6.770816   11.622652    0.330587
C                 6.613284   12.401747   -0.808969
C                 6.663072   13.775535   -0.632911
H                 6.553335   14.439374   -1.481718
C                 6.839087   14.297155    0.649872
H                 6.861457   15.366895    0.799450
C                 6.999350   15.212963    3.519900
H                 6.847000   16.001721    2.796843
C                 7.075302   15.513565    4.875034
H                 6.992452   16.541204    5.207627
C                 7.252652   14.492612    5.802965
H                 7.312039   14.718199    6.858516
C                 7.366886   13.183920    5.337889
C                 7.600155   12.017836    6.218551
C                 7.586399   12.079855    7.606662
H                 7.397021   13.012397    8.119055
H                 6.457442   11.933989   -1.771731
C                11.591553   11.241822    1.199528
C                11.724724   13.045657    2.779995
C                12.242531   12.378834    1.681165
H                11.997096   10.705196    0.353923
H                13.152157   12.728697    1.208471
H                12.192379   13.917325    3.217652
C                 8.030350    9.765079    6.289731
C                 7.811091   10.912256    8.338905
C                 8.040808    9.714324    7.676181
H                 7.802752   10.940447    9.421658
H                 8.218840    8.779721    8.190707
59
F 156
Fe                 7.709820   10.890264    3.360333
N                 8.556072    9.364453    2.080401
C                 7.834666    8.253496    1.854359
C                 8.270637    7.283779    0.953772
C                 9.470574    7.492726    0.282002
C                10.210240    8.643219    0.528122
C                 9.721384    9.568893    1.452197
H                11.150165    8.802997    0.019298
H                 9.830389    6.758335   -0.428423
H                 7.690835    6.390409    0.768940
F                 4.910906   10.350289    4.765719
F                10.016637   13.181359    4.357497
F                 6.748532   10.305660    0.182687
F                 8.317755    8.666638    5.529955
N                 6.255836    9.250724    3.349039
N                 7.283635   12.914046    4.017708
N                 6.975162   12.090833    1.535569
N                 7.851454   10.856417    5.547653
N                 9.892158   11.500792    2.862340
C                10.550048   12.548916    3.304983
C                10.444948   10.800681    1.839601
C                 6.559881    8.163234    2.600653
C                 5.715921    7.059982    2.566039
H                 5.961783    6.190433    1.973422
C                 4.539093    7.083568    3.317454
H                 3.869583    6.232249    3.303622
C                 4.230363    8.198913    4.084170
H                 3.334524    8.272367    4.685758
C                 5.142205    9.243838    4.046732
C                 7.073642   13.886548    3.121686
C                 6.951205   13.435733    1.716832
C                 6.780033   11.637257    0.317570
C                 6.599349   12.418134   -0.817299
C                 6.614824   13.791814   -0.633959
H                 6.485323   14.457140   -1.478809
C                 6.782692   14.311009    0.650926
H                 6.778881   15.380171    0.806161
C                 6.948096   15.217378    3.525027
H                 6.782923   16.007861    2.806661
C                 7.025646   15.511945    4.881432
H                 6.930105   16.536675    5.219557
C                 7.221831   14.488951    5.803627
H                 7.283480   14.709637    6.860174
C                 7.352521   13.184660    5.331124
C                 7.610184   12.017036    6.203060
C                 7.607447   12.066736    7.591662
H                 7.403901   12.990866    8.113901
H                 6.452889   11.951730   -1.782189
C                11.629756   11.204450    1.235525
C                11.740496   13.038584    2.781990
C                12.278644   12.345776    1.709382
H                12.050308   10.648259    0.410212
H                13.201674   12.679195    1.250999
H                12.204155   13.915958    3.212422
C                 8.089905    9.772718    6.250692
C                 7.863139   10.897288    8.311053
C                 8.114307    9.709986    7.636320
H                 7.863655   10.915792    9.394048
H                 8.318581    8.775813    8.141778
59
F 157
Fe                 7.617703   10.740512    3.559451
N                 8.443231    9.463849    2.015996
C                 7.712175    8.413385    1.607616
C                 8.116989    7.632779    0.527390
C                 9.296462    7.969762   -0.129151
C                10.047629    9.054812    0.307672
C                 9.590507    9.786415    1.405904
H                10.969212    9.313677   -0.193880
H                 9.630166    7.385974   -0.978423
H                 7.526210    6.791159    0.193756
F                 4.858366   10.002541    4.875249
F                 9.872771   12.872513    4.865345
F                 6.682335   10.723857    0.293122
F                 8.364178    8.200503    5.288137
N                 6.167950    9.137453    3.280427
N                 7.125959   12.597004    4.557150
N                 6.834447   12.230617    1.960452
N                 7.799588   10.327610    5.699110
N                 9.765823   11.454475    3.120160
C                10.421294   12.414389    3.733145
C                10.322739   10.927886    2.000042
C                 6.456231    8.189075    2.357938
C                 5.611298    7.103258    2.163577
H                 5.845085    6.340295    1.434632
C                 4.449432    7.004511    2.932704
H                 3.778744    6.164984    2.796360
C                 4.154434    7.982476    3.873808
H                 3.269247    7.956869    4.494726
C                 5.067348    9.020284    3.987780
C                 6.855502   13.703623    3.852977
C                 6.753272   13.515882    2.388385
C                 6.660161   12.006361    0.677343
C                 6.449911   12.977648   -0.293804
C                 6.409327   14.292383    0.142205
H                 6.255103   15.098281   -0.564882
C                 6.552800   14.568287    1.502857
H                 6.505719   15.589088    1.853941
C                 6.655871   14.929399    4.491686
H                 6.435059   15.824499    3.927982
C                 6.731161   14.979036    5.878402
H                 6.578401   15.917864    6.396836
C                 6.998998   13.819876    6.599304
H                 7.060025   13.850022    7.678156
C                 7.196699   12.631882    5.899087
C                 7.526175   11.344331    6.550497
C                 7.560747   11.151672    7.926203
H                 7.334463   11.959877    8.606914
H                 6.324231   12.694129   -1.330085
C                11.517870   11.414127    1.484070
C                11.620157   12.974123    3.308807
C                12.167715   12.457945    2.144965
H                11.948089   10.993846    0.586403
H                13.098750   12.853007    1.757175
H                12.083122   13.768610    3.878511
C                 8.106644    9.151154    6.196277
C                 7.888483    9.888870    8.424844
C                 8.173063    8.849979    7.548605
H                 7.919721    9.719710    9.494219
H                 8.433634    7.853435    7.878650
59
F 158
Fe                 7.617116   10.738958    3.561324
N                 8.438486    9.447455    2.028578
C                 7.701295    8.399661    1.623765
C                 8.110884    7.602009    0.557839
C                 9.300950    7.919449   -0.089206
C                10.057083    9.003007    0.342430
C                 9.594807    9.752422    1.426450
H                10.986233    9.247284   -0.152405
H                 9.638845    7.321787   -0.927094
H                 7.516705    6.761177    0.228325
F                 4.845441   10.031416    4.868438
F                 9.861921   12.895986    4.835958
F                 6.709808   10.737084    0.297241
F                 8.377314    8.190755    5.266188
N                 6.153755    9.147818    3.282984
N                 7.118408   12.585817    4.574169
N                 6.831067   12.234123    1.975517
N                 7.809460   10.312811    5.696302
N                 9.765229   11.445921    3.116674
C                10.419582   12.413826    3.718306
C                10.329562   10.897194    2.011025
C                 6.435500    8.194943    2.363198
C                 5.575480    7.122317    2.161561
H                 5.802160    6.357050    1.432834
C                 4.406718    7.040348    2.922150
H                 3.724469    6.211155    2.780090
C                 4.119751    8.021773    3.862071
H                 3.230152    8.008723    4.477043
C                 5.046698    9.046327    3.982530
C                 6.833015   13.694045    3.878671
C                 6.725846   13.514329    2.413369
C                 6.659240   12.015858    0.691010
C                 6.425525   12.989670   -0.272120
C                 6.357497   14.299851    0.174103
H                 6.183457   15.107543   -0.526293
C                 6.500051   14.568639    1.536252
H                 6.432610   15.585586    1.895045
C                 6.626447   14.913972    4.526424
H                 6.393945   15.810721    3.970093
C                 6.711757   14.955798    5.912827
H                 6.554506   15.890040    6.438168
C                 6.995550   13.794793    6.624701
H                 7.064263   13.818813    7.703255
C                 7.198400   12.612937    5.915690
C                 7.541538   11.323593    6.556425
C                 7.593248   11.123469    7.930515
H                 7.371965   11.927017    8.618351
H                 6.303464   12.711389   -1.310249
C                11.532632   11.367594    1.498622
C                11.625518   12.959519    3.295934
C                12.182000   12.419215    2.147372
H                11.968948   10.929622    0.612448
H                13.119012   12.802216    1.761881
H                12.086840   13.762093    3.855543
C                 8.126817    9.134781    6.183084
C                 7.932240    9.859279    8.418109
C                 8.210374    8.826306    7.532797
H                 7.977164    9.684337    9.486073
H                 8.478822    7.829027    7.854204
59
F 159
Fe                 7.674542   10.732139    3.580207
N                 8.324006    9.180252    2.212006
C                 7.578662    8.066450    2.118199
C                 7.883127    7.074636    1.188410
C                 8.975507    7.265494    0.348201
C                 9.739065    8.421748    0.456175
C                 9.384298    9.371203    1.417006
H                10.593510    8.568970   -0.188868
H                 9.231640    6.513340   -0.388090
H                 7.283576    6.178550    1.109890
F                 5.123199   10.260795    5.361034
F                 9.983177   13.133884    4.076631
F                 6.355679   10.146929    0.536012
F                 8.735313    8.511690    5.574716
N                 6.237034    9.106971    3.800034
N                 7.259130   12.719539    4.332559
N                 6.628385   11.916404    1.902066
N                 8.191242   10.680854    5.705274
N                 9.712367   11.368573    2.705699
C                10.398779   12.448948    3.003871
C                10.139841   10.621773    1.656264
C                 6.421357    8.002126    3.038892
C                 5.566658    6.911797    3.145883
H                 5.715095    6.027279    2.542801
C                 4.506159    6.969751    4.052961
H                 3.829727    6.129343    4.150188
C                 4.320197    8.104615    4.831408
H                 3.516996    8.203231    5.549090
C                 5.231889    9.133222    4.645383
C                 6.832930   13.685857    3.509345
C                 6.512933   13.249154    2.131555
C                 6.282576   11.471840    0.714503
C                 5.847021   12.254160   -0.347858
C                 5.762653   13.618485   -0.119949
H                 5.434080   14.285277   -0.907742
C                 6.091087   14.125092    1.138365
H                 6.013479   15.185638    1.328937
C                 6.687701   14.999333    3.961297
H                 6.344910   15.784493    3.302641
C                 6.984031   15.284078    5.288893
H                 6.879158   16.295260    5.662979
C                 7.413359   14.268261    6.136883
H                 7.646298   14.481949    7.170647
C                 7.544499   12.981508    5.619208
C                 8.022157   11.825101    6.410134
C                 8.279099   11.867775    7.775013
H                 8.138383   12.778693    8.339213
H                 5.589932   11.795158   -1.293005
C                11.232589   11.005098    0.887866
C                11.505364   12.922214    2.309677
C                11.917359   12.175986    1.216876
H                11.555550   10.410586    0.045547
H                12.770007   12.492448    0.628618
H                12.002971   13.827989    2.629043
C                 8.601498    9.604577    6.337828
C                 8.717807   10.708290    8.418137
C                 8.887774    9.536344    7.693396
H                 8.922201   10.722339    9.481726
H                 9.222340    8.609398    8.139201
59
F 160
Fe                 7.652990   10.734993    3.574586
N                 8.315135    9.167745    2.234520
C                 7.564631    8.056522    2.143751
C                 7.881062    7.047281    1.237244
C                 8.991812    7.216423    0.416726
C                 9.760245    8.369580    0.520755
C                 9.391932    9.338401    1.457098
H                10.628651    8.500119   -0.108958
H                 9.258418    6.449830   -0.300710
H                 7.277642    6.153463    1.162745
F                 5.081047   10.298077    5.331525
F                 9.955879   13.156568    4.045733
F                 6.367001   10.165477    0.536529
F                 8.757068    8.512158    5.512502
N                 6.204738    9.122914    3.794368
N                 7.248943   12.718293    4.343774
N                 6.612720   11.928670    1.913964
N                 8.200474   10.672724    5.684716
N                 9.704330   11.360219    2.711137
C                10.389319   12.444631    2.997875
C                10.149424   10.589360    1.686792
C                 6.391404    8.010446    3.045272
C                 5.525690    6.928497    3.148144
H                 5.674745    6.038256    2.553769
C                 4.453018    7.002605    4.039672
H                 3.768029    6.168779    4.133631
C                 4.266032    8.144693    4.807295
H                 3.454161    8.255176    5.513399
C                 5.188713    9.164256    4.625966
C                 6.807976   13.687909    3.532902
C                 6.477087   13.257378    2.155686
C                 6.265619   11.487066    0.725722
C                 5.804395   12.269615   -0.325419
C                 5.695752   13.630164   -0.084534
H                 5.345965   14.296930   -0.863161
C                 6.028458   14.133044    1.174257
H                 5.933353   15.190388    1.374731
C                 6.661385   14.997196    3.996418
H                 6.308135   15.785800    3.347351
C                 6.971727   15.272880    5.322928
H                 6.866558   16.280672    5.705960
C                 7.415577   14.252698    6.158514
H                 7.659255   14.458823    7.191429
C                 7.546903   12.970827    5.629277
C                 8.040028   11.809261    6.403247
C                 8.322654   11.838705    7.763353
H                 8.188655   12.743164    8.339649
H                 5.547349   11.814053   -1.272240
C                11.259183   10.951020    0.932101
C                11.511646   12.898025    2.315735
C                11.942692   12.125921    1.248668
H                11.596054   10.337078    0.109421
H                12.808380   12.425721    0.670801
H                12.006231   13.809075    2.624669
C                 8.630688    9.592225    6.295422
C                 8.780127   10.674302    8.384585
C                 8.944005    9.510853    7.644133
H                 9.005060   10.677986    9.444126
H                 9.293807    8.581942    8.073866
59
F 161
Fe                 7.585961   10.747472    3.543950
N                 8.430075    9.464333    2.018556
C                 7.656305    8.489803    1.511381
C                 8.107135    7.684887    0.467713
C                 9.379771    7.914836   -0.045722
C                10.171955    8.922702    0.491060
C                 9.661443    9.686813    1.542752
H                11.164363    9.098606    0.101212
H                 9.753600    7.307176   -0.860832
H                 7.485029    6.902617    0.055986
F                 4.670838   10.213715    4.586434
F                 9.814701   12.761014    5.022067
F                 6.967410   11.000237    0.253260
F                 8.226554    8.072588    5.060530
N                 6.032335    9.295072    3.068069
N                 7.073644   12.522690    4.671461
N                 6.932980   12.366429    2.042938
N                 7.689145   10.164624    5.641243
N                 9.789567   11.334600    3.281098
C                10.447751   12.247552    3.959860
C                10.419067   10.760154    2.224873
C                 6.312910    8.368094    2.121842
C                 5.382538    7.393483    1.782035
H                 5.605021    6.649217    1.030583
C                 4.145945    7.383217    2.431729
H                 3.408366    6.630856    2.180496
C                 3.862393    8.336499    3.401257
H                 2.922375    8.374480    3.934861
C                 4.862090    9.261498    3.663226
C                 6.811385   13.678719    4.048546
C                 6.746985   13.602674    2.571348
C                 6.820974   12.238982    0.739566
C                 6.559621   13.268528   -0.155768
C                 6.394405   14.533660    0.385090
H                 6.189551   15.380973   -0.257795
C                 6.481796   14.705115    1.767370
H                 6.338826   15.685513    2.197764
C                 6.593360   14.850945    4.776249
H                 6.389156   15.789313    4.280660
C                 6.635948   14.792011    6.164004
H                 6.468589   15.687684    6.749899
C                 6.889816   13.580443    6.799274
H                 6.921741   13.524984    7.878425
C                 7.110442   12.452004    6.013152
C                 7.421411   11.115012    6.567145
C                 7.444595   10.814395    7.923469
H                 7.226348   11.570320    8.664401
H                 6.489872   13.064207   -1.215702
C                11.698223   11.146498    1.842537
C                11.726304   12.706772    3.669401
C                12.354793   12.138472    2.572552
H                12.186506   10.689653    0.993823
H                13.351292   12.454674    2.289112
H                12.185729   13.467897    4.285590
C                 7.975700    8.947843    6.043803
C                 7.751614    9.511191    8.321950
C                 8.027383    8.539594    7.368340
H                 7.773471    9.257703    9.374830
H                 8.270539    7.516421    7.621282
59
F 162
Fe                 7.590717   10.746676    3.545729
N                 8.425915    9.450529    2.026611
C                 7.644728    8.481739    1.520230
C                 8.092177    7.667889    0.481972
C                 9.369831    7.882134   -0.025796
C                10.169888    8.884088    0.510536
C                 9.661743    9.658529    1.555724
H                11.165923    9.048217    0.124760
H                 9.741366    7.266982   -0.836328
H                 7.463979    6.890448    0.070324
F                 4.667031   10.241585    4.582747
F                 9.811953   12.771401    5.000371
F                 6.988105   11.013000    0.261169
F                 8.243172    8.063884    5.046158
N                 6.024354    9.306963    3.070174
N                 7.066873   12.510452    4.686579
N                 6.928431   12.368450    2.057856
N                 7.701386   10.151245    5.640071
N                 9.791985   11.322228    3.278691
C                10.451778   12.237940    3.952182
C                10.425146   10.729856    2.234627
C                 6.298377    8.375049    2.126824
C                 5.359771    7.408527    1.786604
H                 5.577500    6.660391    1.037606
C                 4.121386    7.411426    2.432923
H                 3.377331    6.665534    2.181502
C                 3.844473    8.369600    3.399514
H                 2.903507    8.417734    3.930626
C                 4.852187    9.285722    3.662104
C                 6.791354   13.667300    4.070954
C                 6.721224   13.598045    2.593710
C                 6.816333   12.245903    0.754037
C                 6.531751   13.274877   -0.134760
C                 6.342606   14.533418    0.413753
H                 6.118427   15.379849   -0.223831
C                 6.431591   14.699345    1.796601
H                 6.270167   15.674330    2.232834
C                 6.567607   14.833993    4.805660
H                 6.353592   15.773146    4.315749
C                 6.619260   14.768660    6.192853
H                 6.448353   15.660108    6.784140
C                 6.887001   13.556129    6.820583
H                 6.926056   13.495663    7.899230
C                 7.111955   12.433348    6.027499
C                 7.434045   11.095346    6.572589
C                 7.465845   10.787802    7.927180
H                 7.247828   11.538866    8.673109
H                 6.463258   13.075293   -1.195670
C                11.711685   11.099118    1.860318
C                11.737439   12.681174    3.668661
C                12.371023   12.093046    2.585190
H                12.203472   10.627480    1.021783
H                13.373387   12.395926    2.307977
H                12.198211   13.445733    4.279562
C                 7.994574    8.933466    6.034932
C                 7.780695    9.483943    8.317270
C                 8.055061    8.518530    7.357052
H                 7.809341    9.225083    9.368682
H                 8.303466    7.494952    7.603179
59
F 163
Fe                 7.587910   10.746136    3.544823
N                 8.432537    9.461622    2.022211
C                 7.657925    8.491225    1.508895
C                 8.110560    7.687945    0.464582
C                 9.386658    7.914174   -0.041799
C                10.180072    8.917496    0.501720
C                 9.666791    9.681420    1.552066
H                11.174753    9.091288    0.116737
H                 9.762087    7.307454   -0.856874
H                 7.487408    6.909381    0.047451
F                 4.673944   10.198289    4.595216
F                 9.786113   12.791251    5.000701
F                 6.981238   11.051789    0.278957
F                 8.303532    8.046066    4.993924
N                 6.034253    9.290715    3.068770
N                 7.044103   12.478003    4.723062
N                 6.892051   12.377529    2.095421
N                 7.736773   10.116080    5.626451
N                 9.782049   11.341808    3.279121
C                10.433682   12.261194    3.955583
C                10.422336   10.754804    2.236375
C                 6.313656    8.368896    2.117100
C                 5.382747    7.396850    1.771573
H                 5.604771    6.657077    1.015560
C                 4.146499    7.382991    2.421804
H                 3.408405    6.632594    2.166238
C                 3.864451    8.329920    3.397856
H                 2.925137    8.364562    3.932937
C                 4.864700    9.252996    3.665003
C                 6.738469   13.639076    4.130058
C                 6.654749   13.591953    2.652713
C                 6.774358   12.271557    0.790691
C                 6.452179   13.305423   -0.079257
C                 6.230107   14.548997    0.491040
H                 5.975445   15.398107   -0.131359
C                 6.326211   14.696484    1.875582
H                 6.139810   15.659337    2.328700
C                 6.500834   14.788833    4.886357
H                 6.262810   15.731320    4.414213
C                 6.572242   14.701886    6.271655
H                 6.391961   15.580054    6.879782
C                 6.872808   13.485041    6.875734
H                 6.928775   13.408230    7.952579
C                 7.108685   12.379664    6.061423
C                 7.462927   11.038892    6.578768
C                 7.514913   10.709222    7.927530
H                 7.290604   11.443485    8.688200
H                 6.381318   13.121130   -1.142753
C                11.708304   11.131690    1.867638
C                11.717938   12.711951    3.677671
C                12.359283   12.128282    2.596354
H                12.206131   10.663932    1.030499
H                13.361066   12.436974    2.323482
H                12.171703   13.478865    4.290867
C                 8.053722    8.896849    5.998460
C                 7.857049    9.405013    8.292335
C                 8.136615    8.461073    7.312708
H                 7.901984    9.129050    9.338808
H                 8.404649    7.437690    7.538203
59
F 164
Fe                 7.581870   10.748677    3.542166
N                 8.422505    9.448123    2.031588
C                 7.642223    8.481575    1.519691
C                 8.092613    7.669482    0.481214
C                 9.373164    7.881837   -0.019897
C                10.172783    8.880711    0.522684
C                 9.660890    9.654937    1.566160
H                11.170684    9.043974    0.141458
H                 9.747184    7.267824   -0.830147
H                 7.464721    6.894312    0.064872
F                 4.665601   10.213840    4.599654
F                 9.775541   12.811176    4.973078
F                 6.991733   11.068243    0.287531
F                 8.327510    8.041758    4.971275
N                 6.021305    9.296449    3.074551
N                 7.036408   12.467811    4.736200
N                 6.882908   12.383077    2.109928
N                 7.750983   10.104484    5.619155
N                 9.776501   11.334963    3.274392
C                10.429839   12.257972    3.944265
C                10.421459   10.727364    2.246446
C                 6.295886    8.370501    2.125472
C                 5.359580    7.403099    1.781556
H                 5.577946    6.660133    1.027624
C                 4.122909    7.397856    2.431104
H                 3.380541    6.651261    2.176786
C                 3.846173    8.348231    3.405287
H                 2.907055    8.389185    3.940261
C                 4.851551    9.266210    3.670884
C                 6.719600   13.630313    4.151940
C                 6.633186   13.591555    2.674516
C                 6.769009   12.283045    0.804433
C                 6.436596   13.318467   -0.059666
C                 6.199983   14.556084    0.518077
H                 5.936740   15.405963   -0.099685
C                 6.293401   14.696914    1.903586
H                 6.096733   15.655117    2.362321
C                 6.476589   14.773263    4.916476
H                 6.229026   15.716754    4.451208
C                 6.556338   14.677925    6.300922
H                 6.372704   15.550777    6.915663
C                 6.870151   13.459804    6.895689
H                 6.933523   13.377032    7.971680
C                 7.109309   12.361043    6.073205
C                 7.475091   11.018948    6.579234
C                 7.534347   10.680464    7.925524
H                 7.307800   11.408018    8.691977
H                 6.369495   13.140226   -1.124431
C                11.715740   11.084928    1.887492
C                11.721898   12.690995    3.674644
C                12.369407   12.084430    2.609716
H                12.218103   10.599777    1.063078
H                13.377743   12.378024    2.344451
H                12.176737   13.462252    4.281561
C                 8.076785    8.884837    5.981992
C                 7.886196    9.376070    8.280189
C                 8.167781    8.440761    7.292984
H                 7.936859    9.093225    9.324557
H                 8.442935    7.417503    7.510320
59
F 165
Fe                 7.610814   10.741829    3.555141
N                 8.439728    9.468911    2.018549
C                 7.679977    8.465453    1.548635
C                 8.124636    7.656853    0.504947
C                 9.376306    7.913281   -0.046308
C                10.154525    8.951275    0.452647
C                 9.650903    9.718607    1.505150
H                11.129618    9.149782    0.031124
H                 9.744721    7.302896   -0.861848
H                 7.514646    6.849902    0.123811
F                 4.769023   10.109173    4.737641
F                 9.733430   12.948928    4.841209
F                 6.881801   11.025307    0.324995
F                 8.622984    8.099293    4.935527
N                 6.093775    9.231131    3.163512
N                 7.008204   12.420981    4.772676
N                 6.748082   12.326067    2.155442
N                 7.931984   10.115478    5.615805
N                 9.751304   11.434087    3.178181
C                10.383630   12.398740    3.808156
C                10.389805   10.831312    2.143437
C                 6.362526    8.310741    2.206983
C                 5.446151    7.311596    1.902429
H                 5.658709    6.574316    1.141299
C                 4.236384    7.267937    2.599621
H                 3.509847    6.496313    2.376164
C                 3.966096    8.212332    3.581427
H                 3.047771    8.224139    4.152668
C                 4.949854    9.164198    3.805124
C                 6.576002   13.555153    4.207083
C                 6.437733   13.513606    2.733832
C                 6.596073   12.221452    0.854327
C                 6.166421   13.234571    0.006794
C                 5.869197   14.452768    0.597884
H                 5.530722   15.285133   -0.006954
C                 6.000272   14.596317    1.980082
H                 5.758736   15.538956    2.449688
C                 6.271247   14.673139    4.986219
H                 5.926284   15.592808    4.535475
C                 6.416714   14.583408    6.365609
H                 6.186912   15.437188    6.991527
C                 6.856189   13.395219    6.941202
H                 6.971797   13.317803    8.013175
C                 7.148414   12.319953    6.104956
C                 7.641478   11.010785    6.589821
C                 7.800490   10.682656    7.930599
H                 7.565134   11.394265    8.709259
H                 6.075202   13.054945   -1.055948
C                11.658455   11.231235    1.740744
C                11.649073   12.876676    3.492421
C                12.291235   12.271255    2.423403
H                12.156909   10.748014    0.912775
H                13.279497   12.598109    2.123695
H                12.088776   13.679802    4.068382
C                 8.366191    8.924407    5.959365
C                 8.267233    9.409158    8.264501
C                 8.561984    8.493189    7.263103
H                 8.396874    9.135037    9.304363
H                 8.923925    7.494064    7.464801
59
F 166
Fe                 7.611786   10.741886    3.555801
N                 8.430704    9.454440    2.025915
C                 7.663682    8.455776    1.558272
C                 8.103015    7.641045    0.516949
C                 9.357328    7.886041   -0.033507
C                10.143299    8.919247    0.463479
C                 9.644252    9.693571    1.512908
H                11.120258    9.109376    0.042315
H                 9.721718    7.270615   -0.847070
H                 7.487069    6.838036    0.137057
F                 4.767502   10.122939    4.749337
F                 9.729520   12.952500    4.819906
F                 6.899552   11.040731    0.331457
F                 8.648104    8.097705    4.920821
N                 6.084461    9.235837    3.173280
N                 7.001749   12.408865    4.786382
N                 6.743939   12.328051    2.169136
N                 7.945353   10.105735    5.613471
N                 9.749487   11.421375    3.172538
C                10.384503   12.387024    3.798190
C                10.389667   10.804081    2.147546
C                 6.345667    8.311929    2.217931
C                 5.422497    7.318186    1.916185
H                 5.629380    6.578356    1.155968
C                 4.213515    7.283212    2.615194
H                 3.481631    6.516009    2.393986
C                 3.951176    8.230508    3.596282
H                 3.034082    8.248861    4.169329
C                 4.941347    9.176452    3.817086
C                 6.557550   13.542146    4.228238
C                 6.419115   13.508109    2.754770
C                 6.596621   12.229879    0.866982
C                 6.156386   13.243144    0.025173
C                 5.842950   14.453691    0.623774
H                 5.495550   15.285760    0.023612
C                 5.969928   14.590183    2.007103
H                 5.716586   15.526946    2.482273
C                 6.243370   14.652479    5.014384
H                 5.888123   15.571176    4.569637
C                 6.393542   14.556303    6.392916
H                 6.156907   15.404128    7.024358
C                 6.846671   13.369437    6.960573
H                 6.966049   13.287302    8.031785
C                 7.146780   12.301568    6.117478
C                 7.651800   10.993666    6.593358
C                 7.817890   10.659770    7.931864
H                 7.579883   11.365569    8.714987
H                 6.069874   13.069679   -1.038983
C                11.664831   11.189200    1.751171
C                11.656455   12.850869    3.487950
C                12.301530   12.229580    2.429712
H                12.165256   10.693992    0.931494
H                13.295072   12.544800    2.135054
H                12.098816   13.655670    4.059510
C                 8.389190    8.916092    5.949493
C                 8.295017    9.388013    8.257554
C                 8.592770    8.479516    7.250299
H                 8.430233    9.109424    9.295516
H                 8.962493    7.481926    7.445371
59
F 167
Fe                 7.616682   10.740329    3.558019
N                 8.440391    9.469217    2.017435
C                 7.682249    8.465458    1.546938
C                 8.126598    7.661198    0.499462
C                 9.376413    7.922369   -0.053734
C                10.153227    8.961146    0.446261
C                 9.649449    9.724390    1.501371
H                11.126645    9.164144    0.022880
H                 9.744507    7.315152   -0.871782
H                 7.518091    6.853501    0.117523
F                 4.785520   10.074045    4.768437
F                 9.700083   12.972078    4.818473
F                 6.902826   11.077535    0.346784
F                 8.734802    8.101785    4.870835
N                 6.103480    9.216318    3.176474
N                 6.978240   12.370435    4.822938
N                 6.707187   12.325976    2.206828
N                 7.988813   10.079894    5.603042
N                 9.738509   11.447301    3.166391
C                10.362177   12.418342    3.794915
C                10.384264   10.840382    2.138882
C                 6.369111    8.303106    2.212000
C                 5.455009    7.302140    1.906557
H                 5.665609    6.571410    1.138596
C                 4.250459    7.247858    2.611874
H                 3.525637    6.474768    2.387894
C                 3.983808    8.183453    3.602897
H                 3.070061    8.186721    4.181559
C                 4.964914    9.138260    3.826421
C                 6.490730   13.496970    4.287673
C                 6.346393   13.484295    2.814394
C                 6.560835   12.246270    0.903274
C                 6.085486   13.259395    0.080717
C                 5.733592   14.447915    0.701861
H                 5.357512   15.278670    0.117386
C                 5.859907   14.564084    2.087135
H                 5.578089   15.483758    2.579424
C                 6.141498   14.580983    5.095337
H                 5.750394   15.493913    4.669160
C                 6.302239   14.464988    6.471215
H                 6.037475   15.291588    7.119390
C                 6.801416   13.285387    7.014881
H                 6.926594   13.187285    8.084136
C                 7.136172   12.244731    6.150837
C                 7.690395   10.947174    6.599768
C                 7.897509   10.603642    7.930093
H                 7.659319   11.294215    8.726555
H                 6.002427   13.102646   -0.986308
C                11.654700   11.241181    1.742992
C                11.628417   12.897751    3.485141
C                12.279728   12.286739    2.424556
H                12.160290   10.754217    0.921507
H                13.269412   12.614178    2.130216
H                12.062107   13.705979    4.058511
C                 8.474344    8.900106    5.914820
C                 8.418747    9.342878    8.229898
C                 8.719317    8.454711    7.205500
H                 8.586231    9.057096    9.261180
H                 9.122106    7.466209    7.380244
59
F 168
Fe                 7.613009   10.741237    3.556617
N                 8.430723    9.453980    2.026523
C                 7.667053    8.453138    1.559173
C                 8.107904    7.641773    0.515575
C                 9.360249    7.892575   -0.036651
C                10.142846    8.928643    0.460089
C                 9.641991    9.699729    1.510785
H                11.117966    9.124205    0.037060
H                 9.725680    7.279648   -0.851632
H                 7.494770    6.836573    0.135768
F                 4.777071   10.089652    4.773199
F                 9.693376   12.978060    4.796779
F                 6.913472   11.093859    0.355425
F                 8.747151    8.097618    4.851517
N                 6.091380    9.219990    3.184343
N                 6.973441   12.359323    4.836243
N                 6.702274   12.329900    2.221234
N                 7.996191   10.068691    5.597966
N                 9.733814   11.436715    3.160605
C                10.359709   12.409544    3.784093
C                10.381709   10.815391    2.143208
C                 6.352827    8.300736    2.224423
C                 5.434445    7.302202    1.923801
H                 5.642029    6.566743    1.159548
C                 4.229711    7.256420    2.629379
H                 3.501492    6.485445    2.409169
C                 3.967480    8.197716    3.616112
H                 3.053997    8.207583    4.195115
C                 4.952730    9.149377    3.835013
C                 6.477953   13.486219    4.309030
C                 6.332289   13.481559    2.835789
C                 6.559254   12.256560    0.916955
C                 6.076628   13.270701    0.100051
C                 5.713899   14.452358    0.728329
H                 5.331705   15.283483    0.148367
C                 5.837828   14.561597    2.114459
H                 5.548591   15.476174    2.611980
C                 6.123864   14.562952    5.124053
H                 5.725813   15.475923    4.704361
C                 6.289251   14.439358    6.498860
H                 6.021069   15.260206    7.152906
C                 6.797544   13.259723    7.033936
H                 6.926377   13.155830    8.102227
C                 7.136140   12.226261    6.162576
C                 7.698297   10.928623    6.601245
C                 7.912520   10.578296    7.928683
H                 7.674837   11.263400    8.730024
H                 5.996542   13.120297   -0.968109
C                11.657970   11.202784    1.752803
C                11.631716   12.876330    3.478975
C                12.286039   12.249906    2.429196
H                12.165781   10.703957    0.939839
H                13.280426   12.566821    2.139234
H                12.067458   13.686894    4.047463
C                 8.487726    8.889137    5.900969
C                 8.440175    9.317988    8.218964
C                 8.739888    8.437167    7.188016
H                 8.613193    9.026806    9.247822
H                 9.147270    7.449231    7.355143
59
F 169
Fe                 7.685794   10.740032    3.577129
N                 8.165221    8.954359    2.459020
C                 7.530285    7.814188    2.775673
C                 7.730410    6.651020    2.035008
C                 8.606501    6.694823    0.954883
C                 9.263231    7.879519    0.642331
C                 9.017826    9.007718    1.427585
H                 9.948479    7.916078   -0.192601
H                 8.778512    5.806394    0.359360
H                 7.216779    5.733370    2.285789
F                 5.719754   10.541283    6.038274
F                 9.514564   13.396597    2.858221
F                 5.823627    9.710146    1.092951
F                 9.756360    8.916111    5.117196
N                 6.522962    9.133835    4.494796
N                 7.258845   12.718384    4.332422
N                 6.046716   11.597630    2.290253
N                 8.949753   10.991009    5.345080
N                 9.306881   11.295201    2.085562
C                 9.880633   12.471044    1.962580
C                 9.665408   10.321358    1.211463
C                 6.624844    7.900743    3.943973
C                 5.927724    6.822161    4.474190
H                 6.011559    5.837146    4.037322
C                 5.115491    7.025800    5.592231
H                 4.564797    6.197100    6.020304
C                 5.017881    8.290355    6.157776
H                 4.407999    8.503641    7.025201
C                 5.756109    9.294695    5.548941
C                 6.379254   13.506073    3.700335
C                 5.690598   12.880922    2.548315
C                 5.450162   10.979842    1.295725
C                 4.485126   11.535292    0.465997
C                 4.129189   12.850559    0.724497
H                 3.382421   13.343176    0.113829
C                 4.734999   13.534721    1.780035
H                 4.456605   14.557188    1.991895
C                 6.151597   14.814357    4.129965
H                 5.446964   15.456380    3.620576
C                 6.853548   15.282865    5.235128
H                 6.696386   16.295010    5.587712
C                 7.757809   14.450744    5.887707
H                 8.307450   14.807821    6.747460
C                 7.940120   13.156850    5.402654
C                 8.880812   12.178211    5.993618
C                 9.645985   12.417974    7.128382
H                 9.589626   13.364710    7.646711
H                 4.047927   10.950703   -0.332174
C                10.593098   10.556997    0.203692
C                10.818235   12.814965    0.997484
C                11.172303   11.822448    0.096465
H                10.870930    9.776333   -0.489712
H                11.897366   12.025366   -0.682192
H                11.236229   13.812309    0.972918
C                 9.752351   10.062119    5.811585
C                10.492954   11.411523    7.598051
C                10.558035   10.194032    6.933253
H                11.096565   11.579519    8.481654
H                11.193398    9.379612    7.254201
59
F 170
Fe                 7.689952   10.738922    3.576910
N                 8.157324    8.942429    2.472623
C                 7.515964    7.808226    2.796579
C                 7.716380    6.637223    2.068228
C                 8.599673    6.667383    0.993477
C                 9.262799    7.846657    0.673240
C                 9.016244    8.983130    1.445828
H                 9.953379    7.872859   -0.157759
H                 8.772201    5.772469    0.407892
H                 7.197553    5.723991    2.324407
F                 5.701728   10.574991    6.023638
F                 9.497771   13.386218    2.832481
F                 5.835250    9.721008    1.084212
F                 9.772832    8.912451    5.100461
N                 6.506784    9.149060    4.498315
N                 7.255740   12.708658    4.348623
N                 6.045312   11.598088    2.299862
N                 8.958977   10.982957    5.343159
N                 9.302688   11.276647    2.081678
C                 9.874068   12.452569    1.949491
C                 9.667027   10.293710    1.220391
C                 6.603906    7.910588    3.958541
C                 5.895885    6.841171    4.492941
H                 5.976082    5.851978    4.064844
C                 5.077394    7.059704    5.603585
H                 4.518266    6.238369    6.034898
C                 4.984146    8.329749    6.157465
H                 4.369544    8.554518    7.018645
C                 5.733402    9.323917    5.545357
C                 6.368523   13.495740    3.726307
C                 5.678791   12.875365    2.572398
C                 5.449931   10.984706    1.301947
C                 4.475311   11.539140    0.482825
C                 4.108032   12.848233    0.756575
H                 3.353302   13.339722    0.154846
C                 4.712950   13.527665    1.815665
H                 4.425979   14.545275    2.039155
C                 6.134872   14.799402    4.166665
H                 5.423796   15.440679    3.665338
C                 6.839850   15.264482    5.271319
H                 6.678457   16.273137    5.631888
C                 7.752795   14.433421    5.913062
H                 8.305025   14.787998    6.772186
C                 7.940016   13.143916    5.418236
C                 8.887790   12.165978    5.999084
C                 9.656626   12.402273    7.132070
H                 9.598442   13.345642    7.656262
H                 4.039693   10.958543   -0.319128
C                10.600961   10.519739    0.216345
C                10.817438   12.787252    0.986919
C                11.179161   11.784922    0.099633
H                10.883887    9.731964   -0.466929
H                11.909197   11.980443   -0.676271
H                11.233862   13.784985    0.953405
C                 9.767020   10.054532    5.801161
C                10.509732   11.396634    7.592292
C                10.576881   10.183292    6.920216
H                11.116388   11.561996    8.474304
H                11.216782    9.369559    7.233807
59
F 171
Fe                 7.637344   10.739102    3.566490
N                 8.441924    9.473441    2.013514
C                 7.706649    8.435548    1.585056
C                 8.142145    7.635724    0.529904
C                 9.359636    7.936893   -0.072636
C                10.114206    9.011463    0.385275
C                 9.619543    9.769264    1.447927
H                11.061889    9.247616   -0.077757
H                 9.719897    7.333543   -0.897013
H                 7.551193    6.800951    0.179742
F                 4.883515    9.955464    4.915448
F                 9.589716   13.118471    4.655913
F                 6.850503   11.125731    0.406622
F                 9.025954    8.156172    4.751993
N                 6.167629    9.142634    3.271722
N                 6.919776   12.262300    4.917334
N                 6.570814   12.282489    2.312390
N                 8.153406   10.045233    5.576635
N                 9.677120   11.540463    3.060246
C                10.265154   12.560740    3.643101
C                10.326259   10.928824    2.038185
C                 6.431892    8.226996    2.308895
C                 5.554628    7.178719    2.059214
H                 5.766730    6.446464    1.293149
C                 4.387737    7.077362    2.820252
H                 3.691794    6.266965    2.640935
C                 4.122946    8.014005    3.810544
H                 3.238571    7.982138    4.432385
C                 5.065822    9.018262    3.975521
C                 6.314841   13.357480    4.439185
C                 6.115720   13.376914    2.972234
C                 6.398259   12.231813    1.010721
C                 5.794979   13.216223    0.239194
C                 5.339666   14.339142    0.913750
H                 4.860893   15.144643    0.370472
C                 5.497857   14.423384    2.298225
H                 5.140306   15.292853    2.830960
C                 5.908969   14.382725    5.295076
H                 5.420988   15.269201    4.915246
C                 6.143691   14.243058    6.658421
H                 5.840090   15.025402    7.343425
C                 6.767526   13.097217    7.142121
H                 6.953639   12.981472    8.200738
C                 7.147637   12.112606    6.231747
C                 7.821338   10.850673    6.613968
C                 8.098963   10.479894    7.923975
H                 7.829994   11.120772    8.751670
H                 5.697203   13.089200   -0.830544
C                11.570773   11.369985    1.605322
C                11.502928   13.083691    3.292881
C                12.161542   12.463286    2.241615
H                12.082277   10.877906    0.790446
H                13.130932   12.822453    1.918182
H                11.911018   13.930311    3.828404
C                 8.740618    8.898236    5.830473
C                 8.729067    9.256174    8.161438
C                 9.064495    8.431082    7.096030
H                 8.952909    8.949380    9.175883
H                 9.549493    7.472510    7.221820
59
F 172
Fe                 7.638461   10.739004    3.566911
N                 8.433990    9.458790    2.021174
C                 7.694019    8.421831    1.599132
C                 8.129548    7.609208    0.553607
C                 9.351529    7.897187   -0.046197
C                10.110482    8.971840    0.404512
C                 9.615687    9.742550    1.457632
H                11.061537    9.198055   -0.056643
H                 9.711973    7.283566   -0.862882
H                 7.535551    6.774188    0.209201
F                 4.876312    9.975824    4.919033
F                 9.584472   13.124418    4.629905
F                 6.857031   11.140496    0.416250
F                 9.039896    8.151102    4.736507
N                 6.157154    9.148451    3.279661
N                 6.917214   12.248144    4.931576
N                 6.566294   12.283657    2.327866
N                 8.162468   10.032759    5.573581
N                 9.675485   11.528979    3.052603
C                10.264083   12.553571    3.627225
C                10.326070   10.904228    2.039516
C                 6.415489    8.227437    2.320281
C                 5.529262    7.186587    2.070976
H                 5.736371    6.450770    1.306987
C                 4.359739    7.097562    2.829463
H                 3.656808    6.293159    2.650457
C                 4.101450    8.038882    3.816971
H                 3.215633    8.016422    4.437166
C                 5.052887    9.035162    3.981451
C                 6.304948   13.342880    4.461539
C                 6.102631   13.369897    2.995082
C                 6.394083   12.239066    1.025960
C                 5.781632   13.222755    0.260883
C                 5.316521   14.337251    0.942932
H                 4.830044   15.141666    0.404912
C                 5.474923   14.414793    2.327835
H                 5.109860   15.277773    2.866042
C                 5.895778   14.360745    5.324461
H                 5.401804   15.246668    4.951101
C                 6.135743   14.214522    6.686299
H                 5.830066   14.991213    7.376794
C                 6.767575   13.069490    7.161399
H                 6.957918   12.948898    8.218726
C                 7.149939   12.091974    6.244172
C                 7.829803   10.830481    6.616735
C                 8.111525   10.452861    7.923910
H                 7.841742   11.087712    8.755962
H                 5.684421   13.101861   -0.809614
C                11.574162   11.336133    1.607737
C                11.505453   13.067881    3.277309
C                12.166335   12.433574    2.235678
H                12.087180   10.833921    0.800008
H                13.138615   12.785553    1.913031
H                11.914470   13.918704    3.805403
C                 8.754117    8.886307    5.819546
C                 8.746503    9.230049    8.152756
C                 9.082427    8.412704    7.081613
H                 8.973597    8.917915    9.164851
H                 9.570954    7.455030    7.200446
59
F 173
Fe                 7.626821   10.739682    3.561987
N                 8.439561    9.472390    2.014900
C                 7.700018    8.446535    1.565899
C                 8.158009    7.632044    0.531349
C                 9.401601    7.906410   -0.028931
C                10.158610    8.971099    0.447886
C                 9.640689    9.744662    1.487628
H                11.126017    9.187314    0.017061
H                 9.780127    7.290212   -0.835420
H                 7.565191    6.805058    0.166410
F                 4.806234   10.012968    4.813829
F                 9.555659   13.114162    4.671919
F                 6.887835   11.216436    0.424605
F                 9.002697    8.111117    4.681515
N                 6.125687    9.178909    3.209059
N                 6.894026   12.210653    4.962098
N                 6.571789   12.313632    2.357956
N                 8.126783    9.976129    5.557276
N                 9.675519   11.522985    3.092511
C                10.256192   12.542349    3.684269
C                10.345703   10.897816    2.092600
C                 6.396668    8.266256    2.245152
C                 5.497765    7.248010    1.951387
H                 5.713794    6.519588    1.182743
C                 4.301766    7.173476    2.668937
H                 3.588598    6.386967    2.454415
C                 4.029644    8.106845    3.660255
H                 3.122558    8.095436    4.249255
C                 4.995700    9.080117    3.870905
C                 6.286915   13.317681    4.514311
C                 6.095501   13.380084    3.047447
C                 6.411247   12.298031    1.053972
C                 5.798232   13.295329    0.307366
C                 5.319237   14.389803    1.012249
H                 4.831029   15.203168    0.489451
C                 5.465409   14.435867    2.399967
H                 5.088683   15.282772    2.955463
C                 5.873382   14.315142    5.398476
H                 5.384819   15.211257    5.042652
C                 6.102659   14.135031    6.758207
H                 5.793207   14.895189    7.465229
C                 6.728787   12.977434    7.209912
H                 6.910444   12.830665    8.265466
C                 7.116885   12.022017    6.271845
C                 7.791857   10.750220    6.617533
C                 8.067238   10.341902    7.916780
H                 7.796049   10.958409    8.762043
H                 5.710527   13.199781   -0.766504
C                11.606338   11.323476    1.692164
C                11.508674   13.050033    3.365801
C                12.190268   12.414888    2.338067
H                12.134866   10.821597    0.894283
H                13.172065   12.761865    2.039717
H                11.910113   13.896795    3.906072
C                 8.713941    8.822502    5.779512
C                 8.698003    9.112418    8.120064
C                 9.035763    8.319034    7.031710
H                 8.920329    8.776506    9.125579
H                 9.521032    7.357387    7.130173
59
F 174
Fe                 7.623595   10.740264    3.560066
N                 8.431605    9.457243    2.023496
C                 7.688654    8.431317    1.580695
C                 8.147155    7.604812    0.555796
C                 9.395015    7.866946   -0.000748
C                10.155618    8.931975    0.469738
C                 9.636698    9.718213    1.499323
H                11.126308    9.138895    0.041691
H                 9.774084    7.241073   -0.799500
H                 7.551498    6.777863    0.195445
F                 4.788019   10.042007    4.801262
F                 9.548364   13.121535    4.646527
F                 6.885826   11.230355    0.435647
F                 9.008193    8.103068    4.662476
N                 6.111503    9.186407    3.210977
N                 6.892626   12.197657    4.975303
N                 6.563648   12.315646    2.373810
N                 8.133073    9.962684    5.551243
N                 9.671963   11.512420    3.086143
C                10.253089   12.536142    3.669879
C                10.344465   10.873906    2.096329
C                 6.381760    8.263757    2.256371
C                 5.478995    7.247396    1.967760
H                 5.694816    6.510879    1.206809
C                 4.279352    7.185481    2.680361
H                 3.563134    6.400677    2.469822
C                 4.007481    8.129519    3.661558
H                 3.097535    8.128427    4.246237
C                 4.977685    9.099608    3.867908
C                 6.278996   13.304844    4.536482
C                 6.081309   13.374441    3.070687
C                 6.400641   12.305154    1.070132
C                 5.777642   13.301292    0.330451
C                 5.291355   14.387896    1.042771
H                 4.794978   15.199863    0.525513
C                 5.440809   14.428283    2.430400
H                 5.058419   15.269112    2.991287
C                 5.865566   14.295624    5.427938
H                 5.371937   15.191775    5.079211
C                 6.102245   14.108825    6.785621
H                 5.793285   14.863819    7.498372
C                 6.735155   12.951294    7.227861
H                 6.922436   12.799545    8.281725
C                 7.122304   12.002386    6.282624
C                 7.802001   10.730265    6.617537
C                 8.084374   10.315707    7.913309
H                 7.815925   10.927261    8.763030
H                 5.687976   13.211189   -0.743720
C                11.608979   11.290128    1.698288
C                11.509393   13.035094    3.352970
C                12.193943   12.385848    2.335992
H                12.139628   10.777782    0.908498
H                13.178834   12.725523    2.039455
H                11.911402   13.886151    3.886016
C                 8.723224    8.808965    5.764969
C                 8.718398    9.086413    8.107198
C                 9.052125    8.299525    7.012979
H                 8.946262    8.745618    9.109826
H                 9.539526    7.338197    7.103811
59
F 175
Fe                 7.573442   10.778194    3.501899
N                 8.454538    9.452544    2.042009
C                 7.781350    8.348669    1.682723
C                 8.318764    7.448774    0.763606
C                 9.573517    7.718181    0.226318
C                10.259738    8.866272    0.606745
C                 9.661633    9.726028    1.529234
H                11.234666    9.080632    0.192274
H                10.015171    7.034250   -0.488252
H                 7.779311    6.558837    0.471238
F                 4.697219   10.099856    4.648637
F                 9.264785   13.454072    4.258013
F                 6.729953   11.269460    0.469516
F                 9.143374    8.158258    4.522182
N                 6.119255    9.163562    3.195601
N                 6.866805   12.162626    5.001999
N                 6.408819   12.309887    2.426783
N                 8.234497    9.976149    5.469776
N                 9.545213   11.675661    2.916496
C                10.032752   12.807730    3.371742
C                10.278818   10.983025    2.010017
C                 6.461159    8.178175    2.330970
C                 5.609978    7.105103    2.096432
H                 5.883229    6.318275    1.407722
C                 4.385904    7.053514    2.767030
H                 3.709115    6.224970    2.597552
C                 4.037375    8.065858    3.651105
H                 3.103492    8.077838    4.196639
C                 4.961426    9.088369    3.810751
C                 6.172075   13.242887    4.616114
C                 5.898497   13.326711    3.163305
C                 6.199887   12.307309    1.130102
C                 5.491941   13.275771    0.432561
C                 4.971546   14.320192    1.184639
H                 4.408889   15.109342    0.700988
C                 5.173259   14.350551    2.566296
H                 4.767008   15.160680    3.155099
C                 5.757489   14.197062    5.544634
H                 5.196340   15.068941    5.238823
C                 6.084545   14.006513    6.883464
H                 5.779596   14.735232    7.624702
C                 6.802230   12.879421    7.270102
H                 7.059814   12.727038    8.308885
C                 7.179261   11.961462    6.289563
C                 7.929999   10.715323    6.564811
C                 8.295036   10.298456    7.839006
H                 8.044342   10.887802    8.709508
H                 5.365455   13.199664   -0.638954
C                11.513766   11.447486    1.573881
C                11.251586   13.363178    3.006199
C                12.002807   12.652527    2.081678
H                12.092214   10.891244    0.850144
H                12.962976   13.031489    1.753377
H                11.575291   14.302811    3.433335
C                 8.882390    8.846309    5.641082
C                 8.988552    9.095177    7.984936
C                 9.296737    8.337222    6.864133
H                 9.281811    8.752749    8.969851
H                 9.827758    7.396240    6.915045
59
F 176
Fe                 7.588251   10.759935    3.525635
N                 8.440836    9.443966    2.040209
C                 7.760263    8.344419    1.682257
C                 8.279132    7.454851    0.742449
C                 9.522631    7.730516    0.182760
C                10.216523    8.874551    0.561865
C                 9.637333    9.723511    1.505993
H                11.182883    9.093869    0.130183
H                 9.949581    7.054657   -0.548247
H                 7.733902    6.568078    0.451179
F                 4.735759   10.062432    4.728623
F                 9.297408   13.412522    4.293388
F                 6.760767   11.260763    0.479204
F                 9.145529    8.146702    4.544562
N                 6.127647    9.144741    3.234599
N                 6.868349   12.147271    5.016945
N                 6.430670   12.297390    2.437917
N                 8.229412    9.959337    5.493106
N                 9.550596   11.654788    2.920464
C                10.046666   12.781079    3.380735
C                10.263953   10.975346    1.988289
C                 6.453020    8.167393    2.354526
C                 5.598724    7.095075    2.127766
H                 5.858774    6.315102    1.426258
C                 4.389249    7.034797    2.823577
H                 3.710360    6.206647    2.660714
C                 4.058465    8.037725    3.724953
H                 3.136936    8.042476    4.291200
C                 4.983866    9.060610    3.874314
C                 6.181224   13.230287    4.626390
C                 5.920147   13.316448    3.171502
C                 6.231759   12.299178    1.139621
C                 5.534684   13.272940    0.438269
C                 5.013963   14.318914    1.187673
H                 4.459491   15.112026    0.701055
C                 5.205175   14.345396    2.570811
H                 4.798839   15.156566    3.158108
C                 5.761650   14.184647    5.552825
H                 5.206770   15.059172    5.243212
C                 6.075078   13.990659    6.894304
H                 5.765919   14.719407    7.633772
C                 6.784593   12.859951    7.285950
H                 7.031892   12.704555    8.326824
C                 7.167439   11.942602    6.307402
C                 7.910583   10.692912    6.587546
C                 8.255270   10.266517    7.864202
H                 7.992678   10.850614    8.734759
H                 5.416563   13.199177   -0.634370
C                11.487696   11.448141    1.530208
C                11.255979   13.343558    2.995113
C                11.986329   12.647058    2.043338
H                12.049967   10.903116    0.785469
H                12.937963   13.032368    1.698028
H                11.588455   14.277589    3.427752
C                 8.871467    8.826405    5.665542
C                 8.943158    9.060144    8.012070
C                 9.266282    8.308286    6.891106
H                 9.220555    8.710270    8.998958
H                 9.793858    7.365500    6.944215
59
F 177
Fe                 7.596312   10.758278    3.531421
N                 8.447541    9.463417    2.026679
C                 7.767748    8.370357    1.649175
C                 8.291335    7.493504    0.699774
C                 9.538775    7.775025    0.152118
C                10.231753    8.912947    0.551259
C                 9.647427    9.749362    1.503055
H                11.201124    9.137112    0.128886
H                 9.969519    7.108668   -0.585353
H                 7.746723    6.611836    0.392356
F                 4.726857   10.045056    4.704872
F                 9.285793   13.397922    4.337897
F                 6.807232   11.327927    0.485567
F                 9.159401    8.131789    4.511696
N                 6.127983    9.150088    3.204858
N                 6.845349   12.104731    5.044846
N                 6.443780   12.314891    2.463947
N                 8.215073    9.914897    5.488737
N                 9.552722   11.660498    2.943228
C                10.042427   12.782530    3.420327
C                10.270852   10.995335    2.004649
C                 6.456252    8.186223    2.310921
C                 5.600966    7.119916    2.060637
H                 5.863912    6.351237    1.347831
C                 4.386639    7.051075    2.746985
H                 3.706779    6.227563    2.565639
C                 4.052573    8.039857    3.662515
H                 3.127203    8.037880    4.222518
C                 4.979593    9.057769    3.835172
C                 6.158997   13.193884    4.670303
C                 5.916477   13.312701    3.214569
C                 6.261662   12.346259    1.163594
C                 5.566394   13.331335    0.476395
C                 5.027799   14.355209    1.243486
H                 4.473415   15.155465    0.768612
C                 5.200962   14.350143    2.629228
H                 4.780301   15.143617    3.230479
C                 5.722464   14.124542    5.612932
H                 5.169584   15.004602    5.315654
C                 6.016546   13.899531    6.953908
H                 5.693691   14.609262    7.705913
C                 6.724574   12.762249    7.328907
H                 6.956984   12.582875    8.369365
C                 7.126320   11.870517    6.334370
C                 7.871353   10.617886    6.595670
C                 8.194102   10.160207    7.867209
H                 7.911061   10.719839    8.747349
H                 5.462865   13.282246   -0.599161
C                11.494593   11.478197    1.557417
C                11.251196   13.353920    3.046669
C                11.987226   12.671861    2.088580
H                12.061267   10.945222    0.807279
H                12.938910   13.064698    1.751972
H                11.579248   14.283376    3.492324
C                 8.860534    8.781338    5.644113
C                 8.886564    8.954399    7.996917
C                 9.235513    8.233975    6.863169
H                 9.147177    8.580425    8.979513
H                 9.767847    7.293177    6.901818
59
F 178
Fe                 7.604754   10.751951    3.540567
N                 8.439054    9.444735    2.036554
C                 7.754544    8.351634    1.668893
C                 8.270325    7.468946    0.720372
C                 9.514669    7.745161    0.163188
C                10.212616    8.883753    0.552060
C                 9.636171    9.725712    1.503514
H                11.179621    9.104262    0.122281
H                 9.939117    7.074290   -0.573846
H                 7.721950    6.586967    0.420644
F                 4.731323   10.050091    4.730729
F                 9.294314   13.384237    4.325018
F                 6.873453   11.356813    0.486185
F                 9.175473    8.130763    4.522452
N                 6.124576    9.145365    3.228309
N                 6.838312   12.090922    5.053166
N                 6.469980   12.319874    2.468549
N                 8.211779    9.903561    5.499415
N                 9.554501   11.642262    2.936163
C                10.046116   12.767005    3.404620
C                10.264702   10.973363    1.994492
C                 6.446859    8.174168    2.339903
C                 5.589830    7.106286    2.102554
H                 5.848556    6.332157    1.394130
C                 4.379599    7.042704    2.796495
H                 3.698456    6.218057    2.625449
C                 4.051637    8.038371    3.706582
H                 3.129860    8.040973    4.272465
C                 4.979933    9.057348    3.866131
C                 6.152163   13.179951    4.677853
C                 5.928113   13.309074    3.220102
C                 6.310233   12.364555    1.165653
C                 5.621904   13.353485    0.477041
C                 5.065552   14.366798    1.245475
H                 4.514944   15.169128    0.769712
C                 5.217016   14.348973    2.633627
H                 4.783580   15.134777    3.235873
C                 5.700347   14.102305    5.621490
H                 5.148448   14.982690    5.323347
C                 5.978381   13.868958    6.964415
H                 5.643289   14.572064    7.717288
C                 6.686465   12.731967    7.340160
H                 6.906701   12.546273    8.382146
C                 7.104420   11.849010    6.344476
C                 7.851491   10.597771    6.606597
C                 8.160805   10.133170    7.878980
H                 7.864555   10.685725    8.759234
H                 5.536894   13.315193   -0.600575
C                11.484362   11.455330    1.535399
C                11.251204   13.337792    3.018802
C                11.979942   12.651770    2.057708
H                12.045188   10.919756    0.782681
H                12.928465   13.044067    1.711696
H                11.582244   14.269541    3.457394
C                 8.860429    8.771868    5.655292
C                 8.857241    8.929736    8.009301
C                 9.223276    8.218361    6.875228
H                 9.107648    8.550551    8.992549
H                 9.759492    7.279791    6.914227
59
F 179
Fe                 7.605296   10.751826    3.540318
N                 8.419684    9.433434    2.035069
C                 7.729137    8.341316    1.676858
C                 8.235266    7.453449    0.727684
C                 9.476045    7.723788    0.159957
C                10.180439    8.861832    0.539146
C                 9.613737    9.708785    1.491748
H                11.144803    9.078087    0.101223
H                 9.892768    7.048888   -0.577813
H                 7.682082    6.572024    0.435255
F                 4.729754   10.060137    4.752477
F                 9.299498   13.375135    4.303927
F                 6.903464   11.373163    0.479435
F                 9.179635    8.135238    4.525038
N                 6.112129    9.147365    3.243934
N                 6.824971   12.085662    5.050366
N                 6.476761   12.323309    2.463367
N                 8.202501    9.901415    5.500499
N                 9.548825   11.629628    2.918762
C                10.044603   12.755636    3.379571
C                10.249427   10.956696    1.972999
C                 6.426007    8.170712    2.358324
C                 5.565619    7.102980    2.132447
H                 5.818178    6.324861    1.426200
C                 4.360401    7.044514    2.835372
H                 3.676770    6.220073    2.673547
C                 4.040996    8.045242    3.742783
H                 3.123609    8.052258    4.315715
C                 4.971986    9.063642    3.890406
C                 6.137872   13.173500    4.673477
C                 5.924957   13.307295    3.214535
C                 6.329324   12.374481    1.159246
C                 5.643508   13.364196    0.469221
C                 5.075737   14.371268    1.237439
H                 4.526146   15.173685    0.760649
C                 5.214904   14.347213    2.626755
H                 4.772989   15.128331    3.228922
C                 5.675060   14.090811    5.616789
H                 5.122676   14.970441    5.317329
C                 5.942904   13.853613    6.961056
H                 5.599110   14.552764    7.713690
C                 6.652050   12.717810    7.338437
H                 6.864391   12.529080    8.381512
C                 7.081404   11.840093    6.343022
C                 7.830245   10.590286    6.607025
C                 8.129789   10.121686    7.880280
H                 7.823997   10.669830    8.760026
H                 5.568970   13.331091   -0.609344
C                11.465469   11.436121    1.501938
C                11.246713   13.324052    2.981562
C                11.966348   12.633862    2.016380
H                12.019123   10.897793    0.745860
H                12.912137   13.024279    1.660896
H                11.582564   14.256973    3.413944
C                 8.853167    8.771044    5.657630
C                 8.828896    8.919956    8.012076
C                 9.207117    8.214046    6.878565
H                 9.071870    8.537783    8.996029
H                 9.745913    7.277007    6.918730
59
F 180
Fe                 7.626155   10.739297    3.561969
N                 8.000729    8.760048    2.781619
C                 7.340053    7.713355    3.296712
C                 7.550955    6.423189    2.810270
C                 8.466250    6.244186    1.778034
C                 9.146098    7.338980    1.254423
C                 8.884913    8.601675    1.786430
H                 9.859817    7.206254    0.453401
H                 8.649675    5.252563    1.382360
H                 7.019829    5.576053    3.221151
F                 5.514359   11.037565    5.950812
F                 9.266995   13.185379    2.304560
F                 5.901100    9.765950    1.043480
F                 9.910481    8.981846    4.960172
N                 6.334221    9.357929    4.714012
N                 7.251600   12.718449    4.342279
N                 6.010769   11.605662    2.319048
N                 9.038694   11.026825    5.244293
N                 9.153041   10.971574    1.974828
C                 9.690602   12.115832    1.618394
C                 9.536449    9.847388    1.321707
C                 6.402131    8.042317    4.394407
C                 5.638688    7.098607    5.070636
H                 5.695416    6.050347    4.813876
C                 4.790813    7.522526    6.096167
H                 4.187881    6.801921    6.635083
C                 4.723888    8.869570    6.423781
H                 4.087227    9.255566    7.208379
C                 5.528914    9.724962    5.684734
C                 6.297406   13.476321    3.783349
C                 5.596455   12.857070    2.635412
C                 5.440681   10.996302    1.304466
C                 4.429957   11.528240    0.515979
C                 4.002777   12.808220    0.840748
H                 3.216903   13.281371    0.264737
C                 4.590290   13.485144    1.911653
H                 4.262433   14.482915    2.166657
C                 6.016787   14.751869    4.273110
H                 5.248184   15.366441    3.825804
C                 6.750223   15.223011    5.357155
H                 6.552348   16.209707    5.758014
C                 7.738511   14.426492    5.926144
H                 8.311102   14.786750    6.769163
C                 7.967431   13.161161    5.385752
C                 8.985582   12.214616    5.895186
C                 9.837900   12.490519    6.957538
H                 9.795874   13.439838    7.472397
H                 4.013789   10.956705   -0.302605
C                10.474023    9.896034    0.297236
C                10.633492   12.279002    0.613200
C                11.025873   11.128838   -0.057385
H                10.776199    8.997623   -0.222004
H                11.758257   11.187548   -0.853290
H                11.026619   13.260023    0.382860
C                 9.914537   10.133423    5.644364
C                10.758636   11.519343    7.356541
C                10.809206   10.301971    6.691824
H                11.431099   11.715390    8.182783
H                11.499476    9.512501    6.956841
59
Cl 140
Fe                 0.003466   -0.006329    0.003785
N                 0.425365    0.296824    2.077149
C                 1.642135    0.662528    2.505263
C                 1.875966    0.972457    3.843760
C                 0.823200    0.864178    4.745561
C                -0.429246    0.462259    4.296772
C                -0.601269    0.193937    2.939062
H                -1.256779    0.392839    4.988050
H                 0.978003    1.089461    5.793707
H                 2.863850    1.259440    4.177254
Cl                -1.009216    3.216149    1.945258
Cl                -3.240221   -0.104056   -1.335070
Cl                -1.183512   -3.211906    0.797063
Cl                 3.266894   -1.558507   -1.660650
N                -1.983863   -0.069310    0.989123
C                 2.717591    0.646992    1.492613
N                 0.505627    2.422054   -0.056552
N                 0.773549    0.527409   -1.922866
C                -3.158250   -0.271107    0.404893
C                 1.505694    2.584013   -0.952656
N                -0.359374   -1.797059   -1.272640
C                -4.324085   -0.595373    1.093532
H                -5.251758   -0.752293    0.560699
C                -1.916726   -0.134524    2.342935
N                 2.498080   -0.172199    0.440516
C                 1.465067    1.661034   -2.105451
C                 0.406393    3.308788    0.918737
C                -0.125767   -1.587217   -2.593661
C                -4.241452   -0.708946    2.473589
H                -5.118423   -0.974543    3.051279
C                 0.595315   -0.339041   -2.933476
C                 2.476085    3.569786   -0.816320
H                 3.286107    3.649142   -1.528214
C                 1.866020    1.076374   -4.391086
H                 2.297081    1.290304   -5.361565
C                 4.873758    1.260602    0.657068
H                 5.786286    1.840868    0.720700
C                 3.884139    1.391061    1.629117
H                 4.011856    2.069479    2.461442
C                -0.525212   -2.505213   -3.557914
H                -0.354628   -2.316039   -4.607782
C                -0.944525   -2.931857   -0.911299
C                 1.125749   -0.083753   -4.198390
H                 0.992363   -0.781693   -5.012307
C                 2.046155    1.963393   -3.335258
H                 2.596895    2.883615   -3.473655
C                 3.483976   -0.337126   -0.423026
C                -1.368987   -3.911231   -1.805611
H                -1.842932   -4.814449   -1.446874
C                -3.026807   -0.466821    3.110447
H                -2.953627   -0.546709    4.185565
C                -1.161245   -3.676981   -3.156569
H                -1.484746   -4.403692   -3.891781
C                 4.691507    0.359990   -0.383372
H                 5.451054    0.192312   -1.134707
C                 1.326446    4.331624    1.148788
H                 1.197808    5.013050    1.978562
C                 2.394530    4.439398    0.269081
H                 3.145618    5.205976    0.416020
59
Cl 141
Fe                 0.020343    0.004323    0.006083
N                 0.430142    0.294043    2.082993
C                 1.645385    0.659637    2.515689
C                 1.875631    0.961997    3.856505
C                 0.820731    0.847147    4.755074
C                -0.430313    0.446802    4.300928
C                -0.598580    0.185770    2.941321
H                -1.259666    0.372991    4.989590
H                 0.972726    1.066605    5.804859
H                 2.862161    1.248673    4.194205
Cl                -0.974644    3.216355    1.958223
Cl                -3.226512   -0.086317   -1.341744
Cl                -1.171281   -3.203585    0.808703
Cl                 3.279046   -1.522136   -1.668433
N                -1.974734   -0.064824    0.985684
C                 2.722437    0.653947    1.504368
N                 0.524080    2.423062   -0.056524
N                 0.772984    0.531552   -1.927843
C                -3.147053   -0.266054    0.397158
C                 1.515513    2.586760   -0.962159
N                -0.356813   -1.790841   -1.267025
C                -4.313715   -0.599396    1.080252
H                -5.239300   -0.755683    0.543607
C                -1.911612   -0.140151    2.339152
N                 2.504909   -0.155327    0.443918
C                 1.465274    1.664048   -2.115067
C                 0.431622    3.310141    0.919307
C                -0.131911   -1.582817   -2.589896
C                -4.234746   -0.722742    2.459633
H                -5.112391   -0.995608    3.032895
C                 0.587997   -0.335900   -2.936083
C                 2.485709    3.573765   -0.834080
H                 3.289038    3.654871   -1.553307
C                 1.851045    1.077092   -4.402657
H                 2.276295    1.289766   -5.375968
C                 4.879162    1.277186    0.677106
H                 5.791019    1.857744    0.747318
C                 3.888058    1.397844    1.648978
H                 4.014309    2.068536    2.487763
C                -0.539406   -2.500727   -3.550852
H                -0.375485   -2.312446   -4.601946
C                -0.942097   -2.924121   -0.901234
C                 1.111004   -0.082275   -4.204437
H                 0.972140   -0.780865   -5.016877
C                 2.038910    1.964819   -3.348721
H                 2.590225    2.884033   -3.491396
C                 3.492433   -0.311919   -0.419582
C                -1.374596   -3.903310   -1.792029
H                -1.848179   -4.805165   -1.429400
C                -3.022610   -0.481261    3.101412
H                -2.951603   -0.569076    4.176074
C                -1.175153   -3.670877   -3.144495
H                -1.504998   -4.397540   -3.876933
C                 4.699310    0.385795   -0.371546
H                 5.460111    0.225499   -1.123212
C                 1.352081    4.334476    1.140839
H                 1.229564    5.016021    1.971437
C                 2.412423    4.443326    0.252055
H                 3.163652    5.211001    0.392371
59
Cl 142
Fe                 0.036096    0.016472    0.007228
N                 0.434787    0.289361    2.087728
C                 1.648826    0.653367    2.525381
C                 1.875872    0.946312    3.868804
C                 0.818816    0.825000    4.764043
C                -0.431337    0.428411    4.304103
C                -0.596183    0.176330    2.942404
H                -1.262609    0.350528    4.990025
H                 0.968326    1.037140    5.815682
H                 2.861370    1.231253    4.210910
Cl                -0.939429    3.216119    1.971949
Cl                -3.211267   -0.067104   -1.350322
Cl                -1.155769   -3.189847    0.824931
Cl                 3.291504   -1.485978   -1.677895
N                -1.965924   -0.058561    0.980974
C                 2.727408    0.658428    1.515415
N                 0.542424    2.424742   -0.056526
N                 0.772335    0.536813   -1.932582
C                -3.135909   -0.258766    0.387542
C                 1.524714    2.590779   -0.971984
N                -0.353635   -1.782491   -1.259634
C                -4.303822   -0.600623    1.064439
H                -5.227135   -0.755852    0.523583
C                -1.907188   -0.144797    2.333947
N                 2.512045   -0.140212    0.446275
C                 1.464880    1.668340   -2.124917
C                 0.456805    3.311923    0.920042
C                -0.137461   -1.577868   -2.584503
C                -4.229107   -0.733922    2.443093
H                -5.107779   -1.013641    3.011458
C                 0.580498   -0.332035   -2.938108
C                 2.494214    3.579451   -0.852437
H                 3.290393    3.662759   -1.579311
C                 1.834592    1.078724   -4.414405
H                 2.253431    1.290144   -5.390761
C                 4.884157    1.292843    0.696465
H                 5.795052    1.874054    0.773423
C                 3.891791    1.402536    1.668421
H                 4.016435    2.064949    2.514010
C                -0.552083   -2.497519   -3.540682
H                -0.394910   -2.311627   -4.593252
C                -0.937687   -2.914228   -0.887342
C                 1.095356   -0.080181   -4.210117
H                 0.950835   -0.779676   -5.020800
C                 2.030421    1.967437   -3.362685
H                 2.581933    2.885784   -3.510073
C                 3.501040   -0.287474   -0.417401
C                -1.377243   -3.894967   -1.773041
H                -1.849426   -4.795466   -1.405251
C                -3.019577   -0.494169    3.090344
H                -2.951195   -0.590480    4.164462
C                -1.186371   -3.666025   -3.127352
H                -1.521820   -4.394081   -3.855853
C                 4.706892    0.411359   -0.360882
H                 5.468835    0.259352   -1.113103
C                 1.377248    4.338120    1.132806
H                 1.260940    5.019549    1.964391
C                 2.429293    4.448743    0.234548
H                 3.180283    5.217859    0.368052
59
Cl 143
Fe                 0.026697    0.022406   -0.000181
N                 0.411385    0.268611    2.084199
C                 1.624846    0.623950    2.531330
C                 1.846748    0.901400    3.878912
C                 0.784620    0.777498    4.767611
C                -0.466200    0.395954    4.296906
C                -0.625571    0.157788    2.932137
H                -1.301925    0.318868    4.977472
H                 0.930185    0.977494    5.822165
H                 2.832011    1.177525    4.228732
Cl                -0.913643    3.208750    1.978996
Cl                -3.211170   -0.051732   -1.380715
Cl                -1.107440   -3.154500    0.873925
Cl                 3.291250   -1.461855   -1.690896
N                -1.984363   -0.050146    0.960570
C                 2.708094    0.641755    1.526235
N                 0.546763    2.417374   -0.065770
N                 0.758533    0.531279   -1.942892
C                -3.150481   -0.244070    0.357586
C                 1.518829    2.585262   -0.992367
N                -0.350190   -1.778723   -1.242444
C                -4.325380   -0.582342    1.024381
H                -5.245072   -0.731782    0.475767
C                -1.935833   -0.145351    2.313369
N                 2.498623   -0.143036    0.445842
C                 1.448530    1.662112   -2.144344
C                 0.470782    3.304610    0.911857
C                -0.146863   -1.589988   -2.571306
C                -4.262050   -0.720496    2.403036
H                -5.146482   -0.997453    2.963768
C                 0.560452   -0.343237   -2.942238
C                 2.488436    3.574818   -0.882916
H                 3.275952    3.659687   -1.619015
C                 1.798142    1.063805   -4.434844
H                 2.207734    1.272305   -5.415738
C                 4.866982    1.290942    0.724286
H                 5.776316    1.873010    0.812479
C                 3.870338    1.386350    1.693395
H                 3.990340    2.038187    2.547850
C                -0.561178   -2.527065   -3.510208
H                -0.414472   -2.354977   -4.566771
C                -0.917850   -2.910247   -0.846588
C                 1.063124   -0.096263   -4.219673
H                 0.912661   -0.800198   -5.025557
C                 2.002999    1.956867   -3.388334
H                 2.553178    2.874650   -3.544153
C                 3.491821   -0.278042   -0.415100
C                -1.356164   -3.907889   -1.713413
H                -1.815060   -4.808212   -1.328754
C                -3.055730   -0.491287    3.060031
H                -2.995770   -0.594281    4.133997
C                -1.180394   -3.695380   -3.072958
H                -1.515490   -4.437180   -3.787628
C                 4.696054    0.422263   -0.344581
H                 5.461523    0.281001   -1.095307
C                 1.392800    4.331412    1.114816
H                 1.284976    5.012250    1.948030
C                 2.434888    4.443387    0.205376
H                 3.186573    5.213117    0.331177
59
Cl 144
Fe                 0.005928   -0.006880    0.000417
N                 0.366599    0.257774    2.086397
C                 1.562936    0.663750    2.536818
C                 1.765209    0.967155    3.882061
C                 0.702482    0.816785    4.765711
C                -0.530480    0.383859    4.292156
C                -0.671366    0.122276    2.929907
H                -1.367010    0.283759    4.968729
H                 0.833565    1.036020    5.818330
H                 2.737170    1.284109    4.234442
Cl                -0.998717    3.167175    1.956699
Cl                -3.151666   -0.350356   -1.411899
Cl                -0.876531   -3.233174    0.974962
Cl                 3.326002   -1.391911   -1.661795
N                -1.990929   -0.193275    0.949906
C                 2.651106    0.711602    1.537941
N                 0.462535    2.396673   -0.095082
N                 0.712081    0.489491   -1.947626
C                -3.134366   -0.460336    0.332657
C                 1.414181    2.583806   -1.038778
N                -0.259618   -1.858226   -1.187058
C                -4.309485   -0.816049    0.989138
H                -5.210729   -1.024553    0.429279
C                -1.963000   -0.239733    2.305207
N                 2.475419   -0.087972    0.462404
C                 1.362266    1.639323   -2.174719
C                 0.367295    3.296183    0.869431
C                -0.092683   -1.686643   -2.522686
C                -4.269492   -0.892637    2.373706
H                -5.155091   -1.177179    2.928766
C                 0.547452   -0.414656   -2.927305
C                 2.349308    3.608793   -0.958083
H                 3.123543    3.710116   -1.706089
C                 1.720422    1.008548   -4.455711
H                 2.116810    1.212509   -5.442953
C                 4.790490    1.430294    0.742838
H                 5.678458    2.044365    0.831863
C                 3.785346    1.498230    1.705457
H                 3.877634    2.160328    2.555432
C                -0.476269   -2.662679   -3.434218
H                -0.361592   -2.504217   -4.496909
C                -0.750910   -3.011718   -0.755391
C                 1.033212   -0.175060   -4.212352
H                 0.909001   -0.903035   -5.001344
C                 1.898628    1.928706   -3.427987
H                 2.416018    2.861503   -3.605155
C                 3.477457   -0.193913   -0.392382
C                -1.153515   -4.048856   -1.592695
H                -1.551445   -4.965942   -1.180632
C                -3.085188   -0.595572    3.043756
H                -3.043682   -0.654635    4.121869
C                -1.022376   -3.853126   -2.959988
H                -1.333547   -4.625809   -3.652382
C                 4.656189    0.548302   -0.320269
H                 5.430497    0.428332   -1.065607
C                 1.254394    4.358438    1.042933
H                 1.133795    5.048578    1.866666
C                 2.279504    4.492235    0.117277
H                 3.005044    5.289939    0.220212
59
Cl 145
Fe                 0.007564   -0.008966    0.001193
N                 0.348292    0.250362    2.090011
C                 1.542041    0.656511    2.547247
C                 1.736707    0.958253    3.893913
C                 0.668626    0.807166    4.771074
C                -0.561852    0.375392    4.289928
C                -0.694748    0.114789    2.926629
H                -1.402386    0.275162    4.961521
H                 0.793596    1.025353    5.824651
H                 2.706498    1.274952    4.252420
Cl                -0.986883    3.165834    1.953702
Cl                -3.150133   -0.349330   -1.431532
Cl                -0.875365   -3.235244    0.990493
Cl                 3.319720   -1.382240   -1.654088
N                -2.000978   -0.197397    0.937386
C                 2.634790    0.707213    1.553259
N                 0.463536    2.388530   -0.103614
N                 0.701086    0.476623   -1.953214
C                -3.140580   -0.464364    0.313037
C                 1.409038    2.573545   -1.054063
N                -0.265583   -1.868024   -1.178936
C                -4.319211   -0.823214    0.961734
H                -5.216679   -1.031878    0.395899
C                -1.981982   -0.246380    2.292829
N                 2.461672   -0.085833    0.472147
C                 1.350850    1.625496   -2.186957
C                 0.372655    3.291654    0.858100
C                -0.104555   -1.701970   -2.515958
C                -4.287916   -0.902314    2.346323
H                -5.176529   -1.189143    2.895360
C                 0.533216   -0.431519   -2.928461
C                 2.343716    3.599605   -0.982229
H                 3.113297    3.699384   -1.735238
C                 1.699178    0.986428   -4.467118
H                 2.091185    1.186875   -5.456820
C                 4.779129    1.425007    0.770602
H                 5.668051    2.036638    0.866608
C                 3.770039    1.490342    1.729345
H                 3.860543    2.147674    2.583197
C                -0.492315   -2.681267   -3.422215
H                -0.381773   -2.526935   -4.485950
C                -0.756392   -3.019356   -0.741070
C                 1.013678   -0.196644   -4.216374
H                 0.886379   -0.927610   -5.002099
C                 1.881676    1.910418   -3.443583
H                 2.398305    2.842511   -3.626470
C                 3.467536   -0.190587   -0.378585
C                -1.163653   -4.059315   -1.572727
H                -1.560959   -4.974284   -1.155390
C                -3.108198   -0.604580    3.024004
H                -3.072961   -0.665240    4.102258
C                -1.037603   -3.869350   -2.941263
H                -1.352215   -4.644495   -3.629336
C                 4.647649    0.548417   -0.297255
H                 5.425052    0.430234   -1.039647
C                 1.259666    4.355398    1.022410
H                 1.143026    5.048551    1.844182
C                 2.279381    4.486692    0.090513
H                 3.004667    5.285504    0.186390
59
Cl 146
Fe                 0.089200    0.005996    0.015568
N                 0.443190    0.236519    2.106165
C                 1.654307    0.564056    2.575125
C                 1.867049    0.780208    3.935849
C                 0.796898    0.619480    4.809464
C                -0.455213    0.272729    4.312712
C                -0.605098    0.103463    2.937638
H                -1.296875    0.164686    4.982084
H                 0.936839    0.765703    5.873561
H                 2.850240    1.036558    4.306143
Cl                -0.806167    3.188927    2.075999
Cl                -2.976153    0.092664   -1.459959
Cl                -0.933424   -3.162368    0.961735
Cl                 3.316103   -1.318607   -1.747371
N                -1.904735   -0.029444    0.931370
C                 2.737842    0.625820    1.571202
N                 0.560787    2.417099   -0.041955
N                 0.707321    0.539298   -1.941140
C                -3.048052   -0.141723    0.272684
C                 1.482702    2.601378   -1.015020
N                -0.291779   -1.798756   -1.196655
C                -4.269104   -0.413577    0.882803
H                -5.173256   -0.500827    0.296302
C                -1.911286   -0.134655    2.282019
N                 2.524474   -0.104583    0.452732
C                 1.365922    1.684514   -2.168478
C                 0.524215    3.299006    0.942663
C                -0.144898   -1.614862   -2.532920
C                -4.269476   -0.562908    2.263623
H                -5.193038   -0.785235    2.784224
C                 0.497117   -0.342618   -2.933802
C                 2.448134    3.599114   -0.947525
H                 3.196655    3.696908   -1.721815
C                 1.623752    1.102974   -4.476084
H                 1.980990    1.325672   -5.474162
C                 4.892117    1.317984    0.792287
H                 5.800829    1.896696    0.905527
C                 3.900327    1.361470    1.770325
H                 4.024322    1.967473    2.657439
C                -0.556727   -2.576673   -3.447056
H                -0.454429   -2.411511   -4.509878
C                -0.807709   -2.942397   -0.767857
C                 0.934331   -0.079304   -4.231035
H                 0.769410   -0.786999   -5.030946
C                 1.854637    1.996444   -3.435935
H                 2.376003    2.927167   -3.611955
C                 3.515167   -0.195832   -0.418014
C                -1.239874   -3.964922   -1.608381
H                -1.654358   -4.875896   -1.199111
C                -3.081796   -0.411205    2.977275
H                -3.077462   -0.512485    4.053355
C                -1.116256   -3.762066   -2.975357
H                -1.447844   -4.524012   -3.670165
C                 4.717350    0.504191   -0.318097
H                 5.479257    0.402848   -1.078834
C                 1.445300    4.333737    1.105991
H                 1.371618    5.009507    1.947035
C                 2.440804    4.460543    0.147758
H                 3.190308    5.237015    0.241053
59
Cl 147
Fe                 0.105969    0.015844    0.016979
N                 0.448631    0.233304    2.110641
C                 1.659060    0.555255    2.585248
C                 1.868298    0.759876    3.948342
C                 0.795029    0.595158    4.817364
C                -0.456602    0.255882    4.314212
C                -0.602584    0.096857    2.937507
H                -1.300539    0.144997    4.980226
H                 0.932189    0.732631    5.882987
H                 2.850805    1.010825    4.324027
Cl                -0.772918    3.190181    2.091611
Cl                -2.955935    0.105165   -1.469934
Cl                -0.898922   -3.158659    0.975051
Cl                 3.323637   -1.279645   -1.758315
N                -1.893924   -0.024771    0.925250
C                 2.745180    0.624410    1.584313
N                 0.572158    2.422446   -0.042286
N                 0.701869    0.546709   -1.945615
C                -3.034841   -0.132992    0.261819
C                 1.481671    2.610578   -1.026388
N                -0.279312   -1.794747   -1.189961
C                -4.259145   -0.403604    0.866134
H                -5.160973   -0.487201    0.275531
C                -1.906593   -0.134557    2.275526
N                 2.530898   -0.089700    0.455247
C                 1.354744    1.694006   -2.179218
C                 0.544149    3.303882    0.943210
C                -0.145669   -1.611591   -2.527695
C                -4.265800   -0.556468    2.246505
H                -5.192100   -0.777694    2.762692
C                 0.486900   -0.336991   -2.935568
C                 2.444705    3.611306   -0.969381
H                 3.183502    3.712410   -1.752542
C                 1.592755    1.112775   -4.488976
H                 1.939458    1.336596   -5.490511
C                 4.905932    1.314112    0.820575
H                 5.817774    1.885685    0.944423
C                 3.911340    1.350631    1.796029
H                 4.036682    1.943958    2.691459
C                -0.562690   -2.575333   -3.437420
H                -0.470634   -2.410493   -4.501238
C                -0.788489   -2.939333   -0.755790
C                 0.911097   -0.072581   -4.236845
H                 0.741828   -0.781466   -5.034799
C                 1.829998    2.007533   -3.451417
H                 2.346271    2.940064   -3.632709
C                 3.523939   -0.175623   -0.413712
C                -1.225593   -3.963714   -1.591602
H                -1.634260   -4.875290   -1.177854
C                -3.080609   -0.410005    2.965295
H                -3.080828   -0.514418    4.041089
C                -1.114623   -3.761892   -2.959800
H                -1.450453   -4.525296   -3.650962
C                 4.729913    0.515796   -0.300699
H                 5.493732    0.419580   -1.060186
C                 1.464031    4.341198    1.096456
H                 1.398140    5.016158    1.938796
C                 2.447896    4.471656    0.126794
H                 3.196118    5.250314    0.211886
59
Cl 148
Fe                 0.115344    0.015855    0.018179
N                 0.444567    0.227422    2.114711
C                 1.655807    0.522120    2.604764
C                 1.853034    0.710447    3.972614
C                 0.768327    0.559114    4.828820
C                -0.483143    0.244651    4.309793
C                -0.616950    0.098764    2.930627
H                -1.335046    0.140902    4.966583
H                 0.896837    0.685557    5.896879
H                 2.835084    0.938695    4.362803
Cl                -0.763260    3.184567    2.102769
Cl                -2.933122    0.105752   -1.499213
Cl                -0.867660   -3.153493    1.007453
Cl                 3.312238   -1.258417   -1.770056
N                -1.892388   -0.014662    0.906281
C                 2.758013    0.571394    1.620156
N                 0.554374    2.428977   -0.055338
N                 0.685575    0.545602   -1.953587
C                -3.028850   -0.114695    0.233861
C                 1.428097    2.639121   -1.067330
N                -0.263633   -1.804391   -1.171982
C                -4.261866   -0.364935    0.829198
H                -5.159283   -0.441997    0.231049
C                -1.918032   -0.115972    2.257006
N                 2.529852   -0.095750    0.464801
C                 1.306779    1.705920   -2.207375
C                 0.517738    3.325315    0.916774
C                -0.135358   -1.631780   -2.511491
C                -4.282732   -0.506721    2.210477
H                -5.216294   -0.711555    2.720304
C                 0.471887   -0.349530   -2.934482
C                 2.347685    3.681995   -1.053492
H                 3.058758    3.802736   -1.859032
C                 1.520256    1.111232   -4.516892
H                 1.844849    1.335006   -5.525821
C                 4.971061    1.162703    0.922571
H                 5.911130    1.675992    1.084929
C                 3.957927    1.225318    1.876960
H                 4.098879    1.782089    2.793146
C                -0.538750   -2.611304   -3.410753
H                -0.450344   -2.456705   -4.476358
C                -0.757414   -2.951129   -0.725708
C                 0.869460   -0.086831   -4.244124
H                 0.700818   -0.804415   -5.034267
C                 1.752426    2.019696   -3.490946
H                 2.241445    2.963019   -3.690390
C                 3.535766   -0.207926   -0.386723
C                -1.180455   -3.990165   -1.550474
H                -1.576682   -4.902801   -1.127065
C                -3.101847   -0.371153    2.938150
H                -3.113636   -0.468202    4.014469
C                -1.072339   -3.801062   -2.920696
H                -1.396999   -4.576393   -3.603875
C                 4.775629    0.410632   -0.226780
H                 5.549860    0.293307   -0.972633
C                 1.396603    4.402752    1.027964
H                 1.324764    5.088234    1.861295
C                 2.345720    4.559733    0.028324
H                 3.060694    5.371990    0.078583
59
Cl 149
Fe                 0.127789    0.029333    0.018027
N                 0.448675    0.218936    2.118317
C                 1.659523    0.508268    2.612705
C                 1.854938    0.683526    3.982551
C                 0.768419    0.526678    4.835441
C                -0.483012    0.220295    4.311443
C                -0.614704    0.086450    2.930827
H                -1.336296    0.113372    4.965915
H                 0.895322    0.643195    5.904820
H                 2.836610    0.906716    4.376581
Cl                -0.728450    3.181329    2.119099
Cl                -2.921844    0.121467   -1.504625
Cl                -0.838366   -3.144289    1.016429
Cl                 3.321078   -1.219119   -1.782589
N                -1.885241   -0.009934    0.902447
C                 2.762717    0.568819    1.629596
N                 0.567977    2.432679   -0.054574
N                 0.681241    0.555266   -1.959050
C                -3.020498   -0.105264    0.227295
C                 1.430505    2.647175   -1.075510
N                -0.254514   -1.795770   -1.168657
C                -4.255482   -0.356050    0.818508
H                -5.151472   -0.428682    0.217665
C                -1.914598   -0.119388    2.252532
N                 2.535590   -0.083721    0.465570
C                 1.299585    1.716267   -2.216518
C                 0.540258    3.326193    0.920642
C                -0.136929   -1.624328   -2.509261
C                -4.280177   -0.504195    2.198949
H                -5.215397   -0.709289    2.705623
C                 0.463699   -0.340973   -2.937760
C                 2.349034    3.690889   -1.067777
H                 3.051388    3.815087   -1.880393
C                 1.498212    1.121885   -4.527309
H                 1.815606    1.346146   -5.538419
C                 4.975907    1.169939    0.940645
H                 5.915548    1.681750    1.110005
C                 3.962102    1.220159    1.895023
H                 4.102171    1.765622    2.818107
C                -0.544708   -2.605524   -3.404695
H                -0.464584   -2.451430   -4.471065
C                -0.742352   -2.943137   -0.717778
C                 0.852352   -0.077896   -4.249972
H                 0.680669   -0.796450   -5.038593
C                 1.735663    2.031040   -3.503126
H                 2.222154    2.974942   -3.706017
C                 3.542393   -0.185335   -0.386458
C                -1.169631   -3.983823   -1.538346
H                -1.560820   -4.896829   -1.111071
C                -3.100532   -0.375303    2.929729
H                -3.114865   -0.478223    4.005453
C                -1.072200   -3.795896   -2.909550
H                -1.400464   -4.572554   -3.589496
C                 4.781785    0.431814   -0.217884
H                 5.556729    0.323937   -0.964421
C                 1.419390    4.403960    1.025977
H                 1.355749    5.086621    1.862279
C                 2.357868    4.564923    0.017036
H                 3.072761    5.377540    0.062490
59
Cl 150
Fe                 0.111895    0.067743    0.011470
N                 0.441360    0.191704    2.112662
C                 1.654611    0.461077    2.613001
C                 1.852230    0.605104    3.986399
C                 0.764438    0.444755    4.836389
C                -0.491277    0.167567    4.306138
C                -0.624487    0.061619    2.923534
H                -1.346300    0.062212    4.958559
H                 0.892674    0.538157    5.907871
H                 2.836588    0.809182    4.384080
Cl                -0.668898    3.172638    2.143446
Cl                -2.924174    0.167925   -1.514336
Cl                -0.753417   -3.084697    1.059387
Cl                 3.329242   -1.172571   -1.814547
N                -1.896347    0.015107    0.894324
C                 2.758394    0.543023    1.632200
N                 0.590417    2.439221   -0.057567
N                 0.676362    0.573310   -1.968194
C                -3.031198   -0.062658    0.216109
C                 1.433334    2.662958   -1.093682
N                -0.240395   -1.767404   -1.154002
C                -4.270443   -0.301337    0.803267
H                -5.166156   -0.358053    0.200313
C                -1.928062   -0.111002    2.242848
N                 2.534651   -0.086012    0.455250
C                 1.288940    1.734393   -2.234885
C                 0.576081    3.328531    0.922367
C                -0.131089   -1.614038   -2.496625
C                -4.299331   -0.459291    2.182488
H                -5.238230   -0.654509    2.686244
C                 0.449957   -0.327085   -2.941147
C                 2.346287    3.711104   -1.097473
H                 3.032716    3.842510   -1.922462
C                 1.458028    1.135891   -4.546821
H                 1.760938    1.359244   -5.562564
C                 4.968122    1.171603    0.956854
H                 5.904573    1.685665    1.136813
C                 3.954006    1.195806    1.911757
H                 4.089922    1.723501    2.845743
C                -0.518511   -2.619915   -3.373511
H                -0.442455   -2.483831   -4.442780
C                -0.692510   -2.918779   -0.679762
C                 0.818908   -0.065421   -4.258968
H                 0.636585   -0.785844   -5.043570
C                 1.708633    2.047300   -3.527563
H                 2.192404    2.990796   -3.738825
C                 3.542493   -0.164627   -0.397716
C                -1.099872   -3.982961   -1.479537
H                -1.463465   -4.899251   -1.035241
C                -3.118697   -0.356068    2.915820
H                -3.136438   -0.470885    3.990215
C                -1.015730   -3.813708   -2.854621
H                -1.327921   -4.609746   -3.519582
C                 4.778381    0.456050   -0.216489
H                 5.554177    0.367952   -0.964757
C                 1.451824    4.410071    1.016006
H                 1.400167    5.088540    1.856510
C                 2.370769    4.580370   -0.009069
H                 3.082275    5.396430    0.026863
59
Cl 151
Fe                 0.119289    0.085896    0.011868
N                 0.442704    0.181770    2.114597
C                 1.655984    0.441737    2.619958
C                 1.851482    0.571336    3.995187
C                 0.760982    0.409790    4.841269
C                -0.495272    0.145463    4.305659
C                -0.625780    0.051565    2.922000
H                -1.352456    0.040474    4.955277
H                 0.887253    0.493035    5.913819
H                 2.835949    0.766566    4.396978
Cl                -0.622157    3.171968    2.162328
Cl                -2.915189    0.187483   -1.521158
Cl                -0.707101   -3.066187    1.077112
Cl                 3.335192   -1.132808   -1.828910
N                -1.892909    0.024728    0.889380
C                 2.761604    0.533281    1.641996
N                 0.606912    2.445858   -0.058599
N                 0.670682    0.584427   -1.973747
C                -3.026378   -0.047426    0.208165
C                 1.434145    2.674247   -1.106619
N                -0.229089   -1.755868   -1.146316
C                -4.267979   -0.284372    0.791109
H                -5.162168   -0.335802    0.185419
C                -1.928563   -0.109209    2.237093
N                 2.537959   -0.077547    0.455383
C                 1.278039    1.746539   -2.247069
C                 0.604218    3.333281    0.923412
C                -0.130221   -1.607733   -2.490079
C                -4.301151   -0.447775    2.169512
H                -5.242070   -0.641487    2.670070
C                 0.439015   -0.318513   -2.943038
C                 2.343923    3.724934   -1.121015
H                 3.018118    3.860011   -1.955416
C                 1.426475    1.146153   -4.559863
H                 1.718817    1.369380   -5.578726
C                 4.973639    1.167270    0.978983
H                 5.910856    1.676729    1.167827
C                 3.958292    1.179203    1.932725
H                 4.094004    1.692773    2.874547
C                -0.514100   -2.621432   -3.359526
H                -0.445385   -2.490292   -4.429926
C                -0.665895   -2.909119   -0.663269
C                 0.794471   -0.057226   -4.264567
H                 0.606871   -0.779166   -5.046561
C                 1.684414    2.059389   -3.544081
H                 2.164084    3.003653   -3.761181
C                 3.547112   -0.145923   -0.397062
C                -1.069622   -3.980790   -1.454812
H                -1.420895   -4.898500   -1.003590
C                -3.121823   -0.352999    2.905981
H                -3.142614   -0.473704    3.979651
C                -0.997074   -3.817073   -2.831321
H                -1.306412   -4.619254   -3.490217
C                 4.784006    0.469457   -0.204931
H                 5.560699    0.390741   -0.953316
C                 1.478102    4.417148    1.006391
H                 1.436619    5.093723    1.848969
C                 2.381635    4.592188   -0.031406
H                 3.091261    5.410225   -0.004164
59
Cl 152
Fe                 0.132484    0.098869    0.013543
N                 0.446657    0.175583    2.118228
C                 1.659441    0.427573    2.628811
C                 1.851589    0.545723    4.005623
C                 0.757894    0.383442    4.847283
C                -0.498037    0.129041    4.306105
C                -0.624708    0.044550    2.921515
H                -1.357603    0.023981    4.952537
H                 0.881327    0.458725    5.920749
H                 2.835542    0.733749    4.412012
Cl                -0.578058    3.172560    2.180175
Cl                -2.902590    0.204771   -1.527490
Cl                -0.667709   -3.054220    1.090345
Cl                 3.341072   -1.093986   -1.839311
N                -1.885645    0.032217    0.884839
C                 2.767605    0.525401    1.654246
N                 0.621497    2.453042   -0.059574
N                 0.665139    0.594538   -1.978723
C                -3.017496   -0.035966    0.200494
C                 1.432576    2.686182   -1.119363
N                -0.217496   -1.747407   -1.140142
C                -4.261194   -0.273437    0.778855
H                -5.153555   -0.321173    0.170164
C                -1.925741   -0.108347    2.231789
N                 2.543031   -0.067005    0.458261
C                 1.266032    1.758419   -2.258434
C                 0.629306    3.339496    0.923477
C                -0.129647   -1.602086   -2.484800
C                -4.298831   -0.442315    2.156390
H                -5.241511   -0.636460    2.653456
C                 0.429335   -0.310887   -2.944665
C                 2.337392    3.740902   -1.145423
H                 2.999031    3.879966   -1.989128
C                 1.396028    1.156121   -4.571855
H                 1.678329    1.379403   -5.593535
C                 4.984861    1.156151    1.005088
H                 5.924546    1.657400    1.203384
C                 3.967458    1.159965    1.956625
H                 4.104255    1.659020    2.906007
C                -0.514010   -2.620317   -3.348779
H                -0.453789   -2.491711   -4.420002
C                -0.643359   -2.901882   -0.650746
C                 0.772407   -0.049941   -4.269470
H                 0.581355   -0.773793   -5.048870
C                 1.659068    2.071667   -3.559551
H                 2.133080    3.017447   -3.782326
C                 3.553934   -0.128995   -0.392833
C                -1.047132   -3.977940   -1.436294
H                -1.389348   -4.896591   -0.980059
C                -3.121328   -0.353012    2.896319
H                -3.145245   -0.478946    3.969305
C                -0.986106   -3.817302   -2.813777
H                -1.295685   -4.623043   -3.468209
C                 4.793783    0.476652   -0.189092
H                 5.571633    0.404295   -0.936915
C                 1.499548    4.427088    0.994881
H                 1.467250    5.102555    1.838737
C                 2.387088    4.607285   -0.055645
H                 3.093391    5.428460   -0.037905
59
Cl 153
Fe                 0.132147    0.098533    0.013518
N                 0.429826    0.167182    2.121351
C                 1.640369    0.413173    2.640042
C                 1.824394    0.526241    4.018475
C                 0.724590    0.367204    4.852673
C                -0.529069    0.120223    4.302866
C                -0.647106    0.038813    2.917337
H                -1.393212    0.018011    4.943611
H                 0.841477    0.439450    5.927080
H                 2.806366    0.708723    4.432061
Cl                -0.560885    3.169275    2.179864
Cl                -2.899784    0.208670   -1.544723
Cl                -0.662047   -3.052698    1.106891
Cl                 3.336901   -1.076602   -1.834737
N                -1.895143    0.033478    0.872595
C                 2.754498    0.511504    1.672237
N                 0.619222    2.447531   -0.070184
N                 0.650503    0.584456   -1.985888
C                -3.023371   -0.032990    0.182105
C                 1.417765    2.681863   -1.139458
N                -0.222073   -1.755780   -1.131775
C                -4.270830   -0.269667    0.752778
H                -5.159440   -0.315791    0.138486
C                -1.943931   -0.109313    2.219083
N                 2.532166   -0.066735    0.468636
C                 1.246306    1.748980   -2.273820
C                 0.631905    3.337757    0.909597
C                -0.138769   -1.617415   -2.477368
C                -4.317078   -0.440104    2.129746
H                -5.262908   -0.633739    2.620994
C                 0.414507   -0.326972   -2.945992
C                 2.315491    3.742258   -1.178513
H                 2.967546    3.882647   -2.029385
C                 1.368797    1.135352   -4.584700
H                 1.646135    1.354412   -5.608653
C                 4.980828    1.130617    1.042437
H                 5.923399    1.621916    1.251610
C                 3.957790    1.132891    1.987864
H                 4.093421    1.620800    2.943126
C                -0.522796   -2.641275   -3.334890
H                -0.466070   -2.518197   -4.406943
C                -0.643497   -2.908735   -0.635106
C                 0.751874   -0.071914   -4.273393
H                 0.561234   -0.800767   -5.048218
C                 1.631878    2.057374   -3.578408
H                 2.101031    3.003786   -3.808526
C                 3.547765   -0.128298   -0.377128
C                -1.046838   -3.990005   -1.413750
H                -1.385323   -4.907108   -0.951664
C                -3.143702   -0.353410    2.876365
H                -3.173857   -0.481335    3.948937
C                -0.990086   -3.836659   -2.792240
H                -1.299272   -4.646745   -3.441482
C                 4.791182    0.465256   -0.159798
H                 5.572784    0.394238   -0.903822
C                 1.495919    4.431084    0.967768
H                 1.468013    5.109495    1.809403
C                 2.371120    4.613091   -0.092624
H                 3.072227    5.438869   -0.085468
59
Cl 154
Fe                 0.149749    0.108184    0.016629
N                 0.437346    0.162920    2.126341
C                 1.647289    0.400330    2.650235
C                 1.827906    0.501531    4.030107
C                 0.724938    0.341105    4.859788
C                -0.528199    0.103879    4.304467
C                -0.642348    0.032717    2.918081
H                -1.394649    0.000682    4.941932
H                 0.838945    0.404716    5.935049
H                 2.809291    0.676489    4.448285
Cl                -0.523326    3.168317    2.195070
Cl                -2.881567    0.238083   -1.548739
Cl                -0.639553   -3.045651    1.117070
Cl                 3.344517   -1.040535   -1.841630
N                -1.883479    0.044389    0.869465
C                 2.763915    0.503502    1.685785
N                 0.631008    2.453585   -0.071209
N                 0.645949    0.592119   -1.989705
C                -3.009934   -0.015677    0.175607
C                 1.412996    2.693676   -1.151614
N                -0.213112   -1.750115   -1.125778
C                -4.259568   -0.254443    0.740703
H                -5.146188   -0.295202    0.123146
C                -1.937109   -0.107424    2.214769
N                 2.540266   -0.056907    0.473721
C                 1.234291    1.759027   -2.283664
C                 0.650040    3.344554    0.907953
C                -0.137494   -1.613857   -2.472032
C                -4.310504   -0.434109    2.116266
H                -5.258103   -0.629825    2.603266
C                 0.407750   -0.322142   -2.946408
C                 2.301392    3.761421   -1.203162
H                 2.940727    3.906993   -2.062727
C                 1.342476    1.142369   -4.594482
H                 1.611116    1.361182   -5.620805
C                 4.995959    1.115809    1.069083
H                 5.941382    1.597695    1.287082
C                 3.970786    1.112131    2.012151
H                 4.107773    1.585976    2.974232
C                -0.522373   -2.640465   -3.325960
H                -0.471587   -2.519011   -4.398483
C                -0.628917   -2.903484   -0.625267
C                 0.734810   -0.067872   -4.276537
H                 0.542878   -0.799064   -5.048807
C                 1.607683    2.067590   -3.591817
H                 2.069894    3.016027   -3.827410
C                 3.557492   -0.113853   -0.370676
C                -1.032617   -3.987403   -1.400121
H                -1.366043   -4.904715   -0.934793
C                -3.139251   -0.354076    2.866856
H                -3.172718   -0.489484    3.938404
C                -0.982836   -3.836510   -2.779113
H                -1.292321   -4.648792   -3.425468
C                 4.804358    0.468357   -0.142490
H                 5.587043    0.402252   -0.885823
C                 1.505691    4.445036    0.953546
H                 1.483513    5.123808    1.795049
C                 2.364656    4.633571   -0.118794
H                 3.058819    5.465219   -0.121902
59
Cl 155
Fe                 0.167914    0.117715    0.019726
N                 0.445343    0.159097    2.131067
C                 1.654702    0.387667    2.660107
C                 1.831986    0.476570    4.041308
C                 0.725915    0.314616    4.866499
C                -0.526699    0.087482    4.305762
C                -0.637055    0.026951    2.918588
H                -1.395384   -0.016808    4.939996
H                 0.837100    0.369198    5.942551
H                 2.812812    0.643725    4.463937
Cl                -0.488083    3.167370    2.208462
Cl                -2.863406    0.268307   -1.552544
Cl                -0.619536   -3.039307    1.126858
Cl                 3.353516   -1.002976   -1.848376
N                -1.871435    0.055884    0.866311
C                 2.773857    0.495993    1.699114
N                 0.641848    2.459472   -0.072756
N                 0.641883    0.599011   -1.993245
C                -2.996199    0.002330    0.169276
C                 1.407987    2.704926   -1.163462
N                -0.204495   -1.744920   -1.119740
C                -4.247915   -0.238586    0.728912
H                -5.132609   -0.273891    0.108251
C                -1.929768   -0.105107    2.210347
N                 2.549308   -0.046619    0.478854
C                 1.222632    1.768344   -2.293105
C                 0.666595    3.351232    0.905709
C                -0.136135   -1.610745   -2.466614
C                -4.303374   -0.427725    2.102963
H                -5.252652   -0.625645    2.585786
C                 0.401676   -0.318036   -2.946566
C                 2.287168    3.779690   -1.226714
H                 2.914310    3.930175   -2.094342
C                 1.317133    1.148555   -4.603681
H                 1.577270    1.367065   -5.632258
C                 5.011159    1.102523    1.095339
H                 5.959088    1.575403    1.321986
C                 3.983848    1.092445    2.035984
H                 4.121796    1.552338    3.004636
C                -0.522345   -2.639701   -3.317193
H                -0.477193   -2.519751   -4.390123
C                -0.615758   -2.898459   -0.615744
C                 0.718760   -0.064608   -4.279283
H                 0.525791   -0.798148   -5.049032
C                 1.584078    2.077042   -3.604613
H                 2.039216    3.027537   -3.845463
C                 3.568145   -0.098297   -0.364218
C                -1.020344   -3.984626   -1.387087
H                -1.349582   -4.901912   -0.918743
C                -3.134174   -0.354441    2.857329
H                -3.170819   -0.497530    3.927766
C                -0.976979   -3.836120   -2.766500
H                -1.287173   -4.650269   -3.410165
C                 4.818086    0.472973   -0.125317
H                 5.601904    0.412241   -0.867912
C                 1.513970    4.458521    0.939549
H                 1.497117    5.137677    1.780861
C                 2.357423    4.653151   -0.143860
H                 3.044750    5.490366   -0.156537
59
Cl 156
Fe                 0.186783    0.127466    0.022859
N                 0.453925    0.155307    2.135571
C                 1.662798    0.373810    2.669915
C                 1.836614    0.449835    4.052372
C                 0.727234    0.287201    4.872899
C                -0.524900    0.071381    4.306633
C                -0.631348    0.021797    2.918733
H                -1.395910   -0.033446    4.937564
H                 0.835486    0.332379    5.949685
H                 2.816942    0.608083    4.479522
Cl                -0.453297    3.166517    2.221426
Cl                -2.845428    0.296807   -1.556912
Cl                -0.600047   -3.032995    1.136754
Cl                 3.363353   -0.964701   -1.855198
N                -1.859099    0.067757    0.862819
C                 2.784839    0.486690    1.712767
N                 0.652079    2.466093   -0.074593
N                 0.638633    0.606010   -1.996375
C                -2.982225    0.020458    0.162736
C                 1.401791    2.717239   -1.175558
N                -0.195162   -1.739735   -1.113385
C                -4.236028   -0.221800    0.717205
H                -5.118853   -0.251825    0.093600
C                -1.922062   -0.101700    2.205617
N                 2.559349   -0.037020    0.484177
C                 1.210736    1.778140   -2.302399
C                 0.681591    3.359110    0.902755
C                -0.133703   -1.607652   -2.460820
C                -4.295974   -0.419484    2.089788
H                -5.246937   -0.618976    2.568637
C                 0.396607   -0.313948   -2.946252
C                 2.270166    3.800034   -1.250956
H                 2.884673    3.955759   -2.126625
C                 1.291575    1.154961   -4.612586
H                 1.542827    1.373187   -5.643431
C                 5.027999    1.085671    1.122752
H                 5.978735    1.548371    1.358458
C                 3.998295    1.069544    2.060628
H                 4.137289    1.514721    3.035942
C                -0.521280   -2.638851   -3.308158
H                -0.481578   -2.520419   -4.381456
C                -0.602325   -2.893348   -0.606070
C                 0.703333   -0.061357   -4.281562
H                 0.509570   -0.797381   -5.048693
C                 1.559700    2.087005   -3.617279
H                 2.006874    3.039848   -3.863547
C                 3.579926   -0.083593   -0.357386
C                -1.007856   -3.981637   -1.374023
H                -1.333316   -4.898779   -0.902776
C                -3.128752   -0.352966    2.847706
H                -3.168563   -0.503197    3.917037
C                -0.970502   -3.835525   -2.753804
H                -1.281481   -4.651421   -3.394876
C                 4.833303    0.475226   -0.107234
H                 5.618392    0.419704   -0.848893
C                 1.518973    4.474280    0.924332
H                 1.506708    5.154201    1.765107
C                 2.346300    4.675496   -0.170153
H                 3.025487    5.519118   -0.192789
59
Cl 157
Fe                -0.276720   -0.269972   -0.039189
N                -0.235016   -0.016192    2.069935
C                 0.891821    0.353790    2.692129
C                 0.917388    0.563731    4.071401
C                -0.253173    0.373363    4.795231
C                -1.420007   -0.001214    4.136799
C                -1.380479   -0.178344    2.755973
H                -2.338321   -0.132322    4.691235
H                -0.258709    0.519708    5.868462
H                 1.832821    0.845296    4.572515
Cl                -1.388120    2.897186    1.789321
Cl                -3.130453   -0.516222   -1.918501
Cl                -0.844919   -3.347771    1.336694
Cl                 3.115466   -1.173874   -1.539355
N                -2.385192   -0.437403    0.597436
C                 2.090944    0.481675    1.835957
N                -0.052100    2.101114   -0.347753
N                 0.280092    0.070403   -2.063359
C                -3.423855   -0.638083   -0.199505
C                 0.748705    2.324350   -1.418071
N                -0.375175   -2.255291   -1.004338
C                -4.709517   -0.920885    0.253528
H                -5.518894   -1.078990   -0.445855
C                -2.576947   -0.477103    1.938161
N                 2.021875   -0.145871    0.636541
C                 0.741966    1.266178   -2.451404
C                -0.185539    3.082858    0.530577
C                -0.211429   -2.251368   -2.349221
C                -4.899224   -0.986412    1.627014
H                -5.879824   -1.209275    2.029670
C                 0.213026   -0.957227   -2.928504
C                 1.506323    3.482448   -1.550556
H                 2.166668    3.616789   -2.395928
C                 1.063385    0.441789   -4.676370
H                 1.365111    0.589233   -5.706199
C                 4.335189    1.202572    1.409637
H                 5.225250    1.750228    1.694817
C                 3.222207    1.177569    2.246638
H                 3.236112    1.700672    3.192583
C                -0.408934   -3.400957   -3.105215
H                -0.290357   -3.388072   -4.179205
C                -0.699155   -3.391297   -0.405299
C                 0.590974   -0.798650   -4.259578
H                 0.538622   -1.621917   -4.957517
C                 1.150580    1.488515   -3.767031
H                 1.505596    2.460250   -4.080409
C                 3.121080   -0.175485   -0.101302
C                -0.912645   -4.591692   -1.077116
H                -1.177036   -5.488821   -0.534422
C                -3.824748   -0.755190    2.483322
H                -3.966162   -0.797612    3.553679
C                -0.769438   -4.580916   -2.457781
H                -0.931247   -5.488071   -3.027282
C                 4.303174    0.492204    0.219258
H                 5.158966    0.441963   -0.439870
C                 0.529543    4.279782    0.488792
H                 0.385083    5.032962    1.251204
C                 1.411635    4.462537   -0.565337
H                 2.001380    5.368709   -0.632579
59
Cl 158
Fe                -0.274222   -0.266623   -0.038800
N                -0.244084   -0.028820    2.074100
C                 0.882149    0.326673    2.705835
C                 0.900469    0.527180    4.086795
C                -0.276395    0.343806    4.801820
C                -1.442114   -0.016462    4.133603
C                -1.394980   -0.186155    2.752130
H                -2.364954   -0.142817    4.681524
H                -0.287555    0.483994    5.875827
H                 1.814685    0.796990    4.596298
Cl                -1.380258    2.887949    1.787238
Cl                -3.120504   -0.507316   -1.933743
Cl                -0.839222   -3.340791    1.355463
Cl                 3.112769   -1.164981   -1.537550
N                -2.388223   -0.433043    0.586581
C                 2.088709    0.448903    1.858969
N                -0.059446    2.096632   -0.362019
N                 0.272723    0.060593   -2.069306
C                -3.423571   -0.627142   -0.216386
C                 0.721796    2.325342   -1.445995
N                -0.372707   -2.260684   -0.992259
C                -4.713647   -0.902460    0.228675
H                -5.519698   -1.054921   -0.475786
C                -2.588269   -0.474172    1.926031
N                 2.018556   -0.158237    0.648906
C                 0.724932    1.256437   -2.468606
C                -0.202834    3.085554    0.507007
C                -0.210428   -2.265384   -2.337206
C                -4.911998   -0.968421    1.600832
H                -5.896312   -1.185598    1.997498
C                 0.210246   -0.974455   -2.925920
C                 1.448820    3.500017   -1.602639
H                 2.093272    3.641270   -2.458926
C                 1.052023    0.413723   -4.686282
H                 1.353193    0.553811   -5.717292
C                 4.348240    1.139022    1.460824
H                 5.245191    1.666628    1.761795
C                 3.228514    1.119165    2.288761
H                 3.244999    1.626624    3.243070
C                -0.407803   -3.419878   -3.085951
H                -0.290766   -3.413610   -4.160143
C                -0.695087   -3.393508   -0.386247
C                 0.586893   -0.825578   -4.258423
H                 0.538843   -1.655091   -4.949175
C                 1.131698    1.469138   -3.786613
H                 1.480084    2.439797   -4.110126
C                 3.122708   -0.193102   -0.081600
C                -0.908396   -4.598253   -1.050310
H                -1.171682   -5.492069   -0.501645
C                -3.840972   -0.745566    2.463497
H                -3.988957   -0.789238    3.532887
C                -0.766663   -4.596111   -2.431099
H                -0.928511   -5.506825   -2.994886
C                 4.313269    0.449266    0.258636
H                 5.172948    0.395485   -0.395122
C                 0.482143    4.298852    0.440341
H                 0.330108    5.057553    1.195759
C                 1.343950    4.490092   -0.628712
H                 1.909734    5.409712   -0.716250
59
Cl 159
Fe                -0.258729   -0.250810   -0.036814
N                -0.235551   -0.033187    2.079390
C                 0.890766    0.312946    2.716361
C                 0.906536    0.502729    4.098935
C                -0.273077    0.320413    4.809548
C                -1.438761   -0.029390    4.135796
C                -1.388654   -0.190375    2.753370
H                -2.363595   -0.154758    4.680524
H                -0.286364    0.453307    5.884459
H                 1.820413    0.764404    4.613184
Cl                -1.349899    2.889936    1.800460
Cl                -3.106805   -0.485208   -1.938030
Cl                -0.813117   -3.328499    1.365318
Cl                 3.119431   -1.131367   -1.546078
N                -2.377406   -0.422588    0.583932
C                 2.100019    0.437738    1.873365
N                -0.051432    2.105317   -0.365231
N                 0.271232    0.069541   -2.073701
C                -3.411843   -0.611232   -0.221572
C                 0.713255    2.338491   -1.460287
N                -0.360879   -2.250875   -0.986481
C                -4.703405   -0.885970    0.219665
H                -5.508262   -1.033488   -0.487211
C                -2.580531   -0.470367    1.922727
N                 2.028019   -0.150692    0.654023
C                 0.714527    1.266479   -2.479823
C                -0.193451    3.095611    0.502729
C                -0.206375   -2.258469   -2.332276
C                -4.904779   -0.958096    1.590985
H                -5.890310   -1.175094    1.984725
C                 0.207776   -0.968254   -2.926714
C                 1.425068    3.520622   -1.630239
H                 2.056588    3.666378   -2.495295
C                 1.031690    0.418155   -4.696867
H                 1.325650    0.556355   -5.730207
C                 4.366605    1.114431    1.490780
H                 5.267308    1.629548    1.802009
C                 3.244593    1.091786    2.315478
H                 3.263585    1.584871    3.277178
C                -0.406844   -3.414620   -3.077788
H                -0.296090   -3.410222   -4.152635
C                -0.678780   -3.383059   -0.376919
C                 0.575683   -0.822033   -4.261953
H                 0.527213   -1.653948   -4.949762
C                 1.111144    1.477020   -3.801324
H                 1.452052    2.448249   -4.130886
C                 3.133590   -0.183302   -0.074675
C                -0.894870   -4.589325   -1.037396
H                -1.154397   -5.482183   -0.485383
C                -3.834813   -0.742020    2.456540
H                -3.984826   -0.791178    3.525396
C                -0.760914   -4.589948   -2.418896
H                -0.925233   -5.501849   -2.980046
C                 4.328713    0.443512    0.278158
H                 5.189427    0.392345   -0.374441
C                 0.477097    4.316108    0.422583
H                 0.326799    5.075695    1.177446
C                 1.322115    4.513110   -0.658646
H                 1.876262    5.438683   -0.757234
59
Cl 160
Fe                -0.242905   -0.235542   -0.034590
N                -0.227264   -0.037364    2.084384
C                 0.898911    0.300581    2.726217
C                 0.912149    0.480381    4.110192
C                -0.270020    0.298635    4.816601
C                -1.435475   -0.041701    4.137676
C                -1.382428   -0.194614    2.754414
H                -2.362173   -0.166301    4.679359
H                -0.285455    0.424719    5.892304
H                 1.825552    0.734826    4.628845
Cl                -1.318240    2.892226    1.814066
Cl                -3.093765   -0.463478   -1.942294
Cl                -0.788535   -3.318009    1.374564
Cl                 3.126128   -1.098310   -1.553414
N                -2.366690   -0.412537    0.581220
C                 2.110538    0.428494    1.886768
N                -0.042679    2.113541   -0.367764
N                 0.269773    0.077908   -2.077593
C                -3.400246   -0.596114   -0.226667
C                 0.705925    2.350586   -1.473323
N                -0.349392   -2.241869   -0.980719
C                -4.693079   -0.871010    0.210911
H                -5.496753   -1.013876   -0.498265
C                -2.572756   -0.467247    1.919350
N                 2.037134   -0.142397    0.659041
C                 0.704699    1.275809   -2.490112
C                -0.182443    3.104954    0.499558
C                -0.202722   -2.251939   -2.327355
C                -4.897270   -0.949660    1.581367
H                -5.883838   -1.167088    1.972271
C                 0.205358   -0.962460   -2.927160
C                 1.403866    3.539155   -1.655555
H                 2.022880    3.688840   -2.528879
C                 1.011971    0.422258   -4.706579
H                 1.298888    0.558677   -5.742130
C                 4.383080    1.093723    1.518046
H                 5.286920    1.597566    1.838508
C                 3.259100    1.067895    2.339921
H                 3.280144    1.547453    3.308328
C                -0.406879   -3.409323   -3.070091
H                -0.302463   -3.406372   -4.145559
C                -0.663569   -3.373490   -0.368157
C                 0.564850   -0.818747   -4.264978
H                 0.516063   -1.652931   -4.949990
C                 1.091321    1.484350   -3.814922
H                 1.425024    2.456093   -4.150171
C                 3.143905   -0.172384   -0.068163
C                -0.883053   -4.580882   -1.025562
H                -1.139379   -5.472839   -0.470598
C                -3.828379   -0.739903    2.449651
H                -3.980212   -0.794792    3.517961
C                -0.756788   -4.583824   -2.407705
H                -0.924052   -5.496589   -2.966580
C                 4.342835    0.440430    0.295983
H                 5.204450    0.392172   -0.355649
C                 0.475014    4.331645    0.406956
H                 0.327237    5.091897    1.161639
C                 1.303661    4.533694   -0.685847
H                 1.847221    5.464389   -0.794639
59
Cl 161
Fe                -0.226469   -0.220785   -0.032058
N                -0.218510   -0.041723    2.089367
C                 0.907520    0.287521    2.736168
C                 0.918190    0.456823    4.121527
C                -0.266600    0.275729    4.823618
C                -1.431843   -0.054523    4.139417
C                -1.375813   -0.198937    2.755328
H                -2.360455   -0.178219    4.677972
H                -0.284228    0.394596    5.900110
H                 1.831144    0.703567    4.644643
Cl                -1.284604    2.894377    1.828853
Cl                -3.080211   -0.439607   -1.946833
Cl                -0.764503   -3.308555    1.383913
Cl                 3.133422   -1.064173   -1.560574
N                -2.355530   -0.401530    0.578345
C                 2.121528    0.418685    1.900368
N                -0.033751    2.121716   -0.369941
N                 0.268458    0.085967   -2.081070
C                -3.388228   -0.579238   -0.232054
C                 0.697790    2.362682   -1.486309
N                -0.337485   -2.233449   -0.974559
C                -4.682477   -0.853791    0.201710
H                -5.485001   -0.991318   -0.509821
C                -2.564624   -0.463544    1.915736
N                 2.046819   -0.134168    0.664342
C                 0.694453    1.284912   -2.500088
C                -0.171380    3.114400    0.496548
C                -0.198453   -2.245851   -2.321986
C                -4.889582   -0.939440    1.571222
H                -5.877299   -1.156994    1.959152
C                 0.203454   -0.957075   -2.927088
C                 1.380609    3.558003   -1.681393
H                 1.986493    3.711669   -2.563128
C                 0.992146    0.425946   -4.715832
H                 1.271943    0.560551   -5.753561
C                 4.399849    1.072440    1.545452
H                 5.306716    1.564779    1.875115
C                 3.273906    1.043240    2.364467
H                 3.296833    1.508902    3.339521
C                -0.406202   -3.404379   -3.062088
H                -0.307948   -3.402760   -4.138118
C                -0.648243   -3.364560   -0.359229
C                 0.554497   -0.815936   -4.267439
H                 0.505776   -1.652470   -4.949554
C                 1.070851    1.491384   -3.828204
H                 1.396806    2.463682   -4.169285
C                 3.154759   -0.161263   -0.061402
C                -0.871047   -4.572969   -1.013757
H                -1.124407   -5.464051   -0.456028
C                -3.821731   -0.736859    2.442339
H                -3.975484   -0.797867    3.510034
C                -0.752133   -4.578107   -2.396459
H                -0.922270   -5.491652   -2.953190
C                 4.357378    0.437256    0.314021
H                 5.219882    0.392117   -0.336655
C                 0.471544    4.347681    0.390754
H                 0.326199    5.108698    1.145131
C                 1.282742    4.554923   -0.713987
H                 1.814657    5.491015   -0.833523
59
Cl 162
Fe                -0.209485   -0.206488   -0.029328
N                -0.209198   -0.046209    2.094371
C                 0.916778    0.272882    2.746507
C                 0.924718    0.430689    4.133291
C                -0.262943    0.250872    4.830742
C                -1.428060   -0.067836    4.140919
C                -1.368866   -0.202985    2.756005
H                -2.358767   -0.190161    4.676107
H                -0.282888    0.361830    5.908039
H                 1.837286    0.668509    4.661159
Cl                -1.248417    2.896648    1.845091
Cl                -3.065506   -0.412746   -1.951918
Cl                -0.739438   -3.299327    1.393854
Cl                 3.141352   -1.027093   -1.568447
N                -2.343818   -0.388930    0.575143
C                 2.133433    0.406976    1.914757
N                -0.025242    2.130310   -0.372119
N                 0.266843    0.094058   -2.084411
C                -3.375609   -0.559527   -0.238068
C                 0.687456    2.375401   -1.500010
N                -0.324470   -2.225321   -0.967837
C                -4.671607   -0.832573    0.191546
H                -5.472969   -0.963751   -0.522492
C                -2.556225   -0.458377    1.911675
N                 2.057336   -0.126166    0.670024
C                 0.682452    1.294283   -2.510373
C                -0.160762    3.124469    0.493289
C                -0.192874   -2.240153   -2.315999
C                -4.881969   -0.925471    1.560013
H                -5.871107   -1.142332    1.944701
C                 0.201829   -0.951905   -2.926637
C                 1.353198    3.578028   -1.709032
H                 1.944675    3.735874   -2.599688
C                 0.970398    0.429578   -4.725279
H                 1.242457    0.562350   -5.765293
C                 4.418098    1.047382    1.574836
H                 5.328250    1.526775    1.914384
C                 3.289892    1.015035    2.390528
H                 3.314711    1.465591    3.372535
C                -0.403234   -3.400115   -3.053267
H                -0.310853   -3.399981   -4.129791
C                -0.631294   -3.356011   -0.349628
C                 0.543693   -0.813405   -4.269640
H                 0.495493   -1.652470   -4.948644
C                 1.047716    1.498619   -3.841988
H                 1.364721    2.471612   -4.189315
C                 3.166585   -0.150282   -0.054042
C                -0.856475   -4.565673   -1.001123
H                -1.106468   -5.455931   -0.440564
C                -3.815181   -0.731364    2.434212
H                -3.971182   -0.798720    3.501188
C                -0.744526   -4.573181   -2.384307
H                -0.916757   -5.487716   -2.938767
C                 4.373248    0.432041    0.333539
H                 5.236751    0.390067   -0.316017
C                 0.465525    4.364953    0.373119
H                 0.322607    5.126868    1.127044
C                 1.257376    4.577721   -0.744403
H                 1.776049    5.519661   -0.875617
59
Cl 163
Fe                -0.207804   -0.206303   -0.028698
N                -0.222415   -0.057386    2.096651
C                 0.901553    0.251311    2.757322
C                 0.901797    0.401657    4.145022
C                -0.291587    0.227424    4.833938
C                -1.454445   -0.079786    4.135180
C                -1.387134   -0.209932    2.750148
H                -2.389381   -0.197591    4.663913
H                -0.317719    0.333780    5.911567
H                 1.812322    0.630467    4.680306
Cl                -1.230011    2.893070    1.845060
Cl                -3.057754   -0.402484   -1.968983
Cl                -0.734658   -3.298571    1.412001
Cl                 3.139008   -1.008899   -1.564788
N                -2.349329   -0.385551    0.562534
C                 2.124138    0.383944    1.933805
N                -0.029779    2.124315   -0.384410
N                 0.256993    0.080715   -2.089204
C                -3.377204   -0.550287   -0.256920
C                 0.666582    2.368943   -1.522792
N                -0.322914   -2.234429   -0.955477
C                -4.676981   -0.818340    0.164442
H                -5.474566   -0.944509   -0.554712
C                -2.570238   -0.457232    1.897572
N                 2.050502   -0.131905    0.681484
C                 0.662468    1.280714   -2.525632
C                -0.164848    3.123111    0.475988
C                -0.193113   -2.257099   -2.303757
C                -4.896024   -0.913249    1.531347
H                -5.888375   -1.126529    1.909722
C                 0.194701   -0.971379   -2.923831
C                 1.315926    3.577601   -1.748336
H                 1.894999    3.735991   -2.646929
C                 0.945887    0.402217   -4.735807
H                 1.212206    0.529416   -5.777993
C                 4.417317    1.006057    1.615864
H                 5.330147    1.471422    1.967529
C                 3.283773    0.974299    2.424024
H                 3.307466    1.411717    3.411904
C                -0.400734   -3.421993   -3.034152
H                -0.309123   -3.427861   -4.110683
C                -0.626756   -3.362642   -0.331063
C                 0.529984   -0.840301   -4.269245
H                 0.484022   -1.684300   -4.942223
C                 1.019401    1.478063   -3.860627
H                 1.327774    2.450494   -4.217043
C                 3.163685   -0.156203   -0.036778
C                -0.849523   -4.576605   -0.975450
H                -1.097227   -5.464041   -0.409430
C                -3.833484   -0.726045    2.412074
H                -3.996099   -0.795583    3.477916
C                -0.738316   -4.592158   -2.358512
H                -0.908508   -5.510303   -2.907608
C                 4.373741    0.408414    0.366005
H                 5.240494    0.366963   -0.279235
C                 0.445423    4.369771    0.338789
H                 0.303567    5.135303    1.089229
C                 1.220316    4.583485   -0.790270
H                 1.726272    5.530324   -0.935160
59
Cl 164
Fe                -0.191768   -0.191646   -0.026394
N                -0.213820   -0.060503    2.100960
C                 0.910175    0.235559    2.767542
C                 0.907035    0.373841    4.156558
C                -0.289741    0.202993    4.840256
C                -1.452375   -0.090615    4.135423
C                -1.381319   -0.211440    2.749711
H                -2.389744   -0.205733    4.660361
H                -0.318612    0.301318    5.918578
H                 1.817032    0.591911    4.697096
Cl                -1.191981    2.898338    1.860409
Cl                -3.043363   -0.373810   -1.975069
Cl                -0.706996   -3.288427    1.423273
Cl                 3.145845   -0.962676   -1.575475
N                -2.338409   -0.370866    0.558271
C                 2.136106    0.369578    1.948937
N                -0.023024    2.134725   -0.387696
N                 0.252710    0.089577   -2.093056
C                -3.365241   -0.528380   -0.264053
C                 0.653080    2.382435   -1.537714
N                -0.308629   -2.225844   -0.947971
C                -4.666851   -0.794342    0.153057
H                -5.463139   -0.914196   -0.568611
C                -2.562852   -0.449156    1.892354
N                 2.060686   -0.122183    0.686883
C                 0.645193    1.291103   -2.537246
C                -0.153267    3.134651    0.472347
C                -0.185442   -2.251579   -2.296876
C                -4.889408   -0.895874    1.518843
H                -5.883252   -1.108026    1.893918
C                 0.190787   -0.965696   -2.923536
C                 1.286965    3.596759   -1.776694
H                 1.850389    3.758364   -2.684545
C                 0.914647    0.407279   -4.747105
H                 1.170208    0.532943   -5.792160
C                 4.436955    0.973022    1.648362
H                 5.353793    1.421425    2.011461
C                 3.300860    0.938234    2.452659
H                 3.327190    1.356747    3.448548
C                -0.390489   -3.419376   -3.023473
H                -0.303133   -3.427514   -4.100301
C                -0.605277   -3.354098   -0.319976
C                 0.513122   -0.836813   -4.272340
H                 0.467259   -1.683334   -4.942116
C                 0.987458    1.486699   -3.876383
H                 1.284758    2.460096   -4.239433
C                 3.175272   -0.143215   -0.029584
C                -0.825605   -4.570607   -0.960492
H                -1.067438   -5.457523   -0.391130
C                -3.828115   -0.717019    2.402650
H                -3.993271   -0.792442    3.467681
C                -0.719757   -4.589461   -2.343833
H                -0.887950   -5.509738   -2.889967
C                 4.390144    0.400606    0.386982
H                 5.257870    0.362909   -0.257166
C                 0.442543    4.386722    0.321790
H                 0.305712    5.152891    1.072504
C                 1.196725    4.604679   -0.820344
H                 1.690981    5.555943   -0.976226
59
Cl 165
Fe                -0.176065   -0.176410   -0.024288
N                -0.205724   -0.063115    2.104798
C                 0.918165    0.221127    2.776956
C                 0.911594    0.348328    4.167057
C                -0.288415    0.180880    4.845770
C                -1.450628   -0.100048    4.135248
C                -1.375856   -0.212425    2.748976
H                -2.390298   -0.212521    4.656561
H                -0.320044    0.271899    5.924655
H                 1.820915    0.556402    4.712536
Cl                -1.154090    2.904291    1.874524
Cl                -3.031048   -0.347596   -1.980740
Cl                -0.679234   -3.278392    1.434151
Cl                 3.152007   -0.917129   -1.585147
N                -2.328288   -0.356903    0.554010
C                 2.147353    0.356202    1.963120
N                -0.015623    2.145530   -0.390979
N                 0.248382    0.098800   -2.096764
C                -3.354235   -0.508755   -0.270633
C                 0.640994    2.395809   -1.551798
N                -0.294759   -2.216843   -0.940690
C                -4.657168   -0.774188    0.142808
H                -5.452234   -0.888993   -0.581027
C                -2.555752   -0.441771    1.887217
N                 2.070270   -0.111988    0.692072
C                 0.629149    1.301505   -2.548154
C                -0.140831    3.146407    0.468893
C                -0.178683   -2.245357   -2.290243
C                -4.882642   -0.882193    1.507523
H                -5.877552   -1.094390    1.879739
C                 0.186910   -0.959552   -2.923153
C                 1.260552    3.615083   -1.803109
H                 1.808930    3.779519   -2.719557
C                 0.885814    0.412212   -4.757382
H                 1.131622    0.536145   -5.804975
C                 4.455224    0.941503    1.678414
H                 5.375772    1.373340    2.052054
C                 3.316944    0.903472    2.479341
H                 3.345990    1.303197    3.482772
C                -0.382322   -3.415623   -3.013354
H                -0.300016   -3.425675   -4.090531
C                -0.584551   -3.345132   -0.309365
C                 0.497563   -0.833100   -4.274960
H                 0.452212   -1.682129   -4.941548
C                 0.957922    1.495094   -3.890981
H                 1.245186    2.469160   -4.260204
C                 3.186035   -0.129736   -0.022908
C                -0.803405   -4.563836   -0.946321
H                -1.039550   -5.450267   -0.373826
C                -3.822496   -0.710071    2.393871
H                -3.989661   -0.791324    3.458137
C                -0.703681   -4.585601   -2.329977
H                -0.870767   -5.507695   -2.873376
C                 4.405303    0.394020    0.406221
H                 5.273836    0.360190   -0.237039
C                 0.441550    4.403210    0.306040
H                 0.309908    5.170015    1.057027
C                 1.175903    4.624795   -0.848215
H                 1.659309    5.579925   -1.014155
59
Cl 166
Fe                -0.160319   -0.160119   -0.022293
N                -0.197716   -0.065429    2.108389
C                 0.925972    0.206664    2.786207
C                 0.915526    0.323640    4.177222
C                -0.287901    0.160541    4.850767
C                -1.449462   -0.107801    4.134526
C                -1.370628   -0.212494    2.747826
H                -2.391540   -0.217114    4.652074
H                -0.322579    0.244954    5.930094
H                 1.823956    0.521642    4.727767
Cl                -1.115117    2.910636    1.889078
Cl                -3.019694   -0.323110   -1.986609
Cl                -0.650129   -3.267794    1.445002
Cl                 3.157917   -0.871963   -1.594047
N                -2.318464   -0.342818    0.549383
C                 2.158826    0.341104    1.977519
N                -0.008487    2.157643   -0.394249
N                 0.244630    0.109283   -2.100203
C                -3.343552   -0.490227   -0.277308
C                 0.627515    2.410868   -1.565971
N                -0.279680   -2.206885   -0.933264
C                -4.647529   -0.756051    0.132743
H                -5.441333   -0.866790   -0.593108
C                -2.548756   -0.434073    1.881742
N                 2.079951   -0.102697    0.697703
C                 0.613050    1.313234   -2.558773
C                -0.129665    3.159603    0.465138
C                -0.170419   -2.238037   -2.283406
C                -4.875691   -0.870168    1.496399
H                -5.871431   -1.083103    1.865967
C                 0.184337   -0.952270   -2.922389
C                 1.230478    3.635815   -1.830093
H                 1.763011    3.803486   -2.755183
C                 0.858405    0.418065   -4.766981
H                 1.094908    0.540135   -5.816928
C                 4.474438    0.904501    1.709086
H                 5.399042    1.317950    2.093363
C                 3.333710    0.864717    2.506303
H                 3.365751    1.244946    3.517115
C                -0.372130   -3.410751   -3.003180
H                -0.294860   -3.422598   -4.080678
C                -0.562193   -3.335360   -0.298779
C                 0.483886   -0.828434   -4.276978
H                 0.439884   -1.680083   -4.940257
C                 0.928743    1.504590   -3.905076
H                 1.205548    2.479278   -4.280510
C                 3.197030   -0.118370   -0.015527
C                -0.778908   -4.556280   -0.932334
H                -1.009006   -5.442368   -0.356857
C                -3.816705   -0.703617    2.385008
H                -3.985658   -0.790551    3.448516
C                -0.685162   -4.580783   -2.316263
H                -0.850687   -5.504692   -2.857050
C                 4.421171    0.382881    0.426293
H                 5.290620    0.351904   -0.215861
C                 0.436708    4.421913    0.289329
H                 0.309358    5.189483    1.040275
C                 1.150077    4.647648   -0.877167
H                 1.620747    5.607248   -1.053604
59
Cl 167
Fe                -0.144186   -0.143322   -0.020301
N                -0.188574   -0.067040    2.111763
C                 0.934909    0.193017    2.794965
C                 0.920296    0.301636    4.186668
C                -0.286557    0.144099    4.855189
C                -1.447307   -0.112422    4.133562
C                -1.364299   -0.210968    2.746608
H                -2.391799   -0.217823    4.647418
H                -0.324386    0.223410    5.934793
H                 1.827593    0.490218    4.742159
Cl                -1.073783    2.917469    1.904297
Cl                -3.009547   -0.299589   -1.991816
Cl                -0.619152   -3.256638    1.456603
Cl                 3.163830   -0.822687   -1.604441
N                -2.308313   -0.328304    0.545057
C                 2.171692    0.324801    1.991526
N                -0.002187    2.170618   -0.397910
N                 0.240237    0.120263   -2.103600
C                -3.332870   -0.472293   -0.283099
C                 0.611352    2.426921   -1.580996
N                -0.263756   -2.196556   -0.925289
C                -4.637490   -0.739350    0.124268
H                -5.430264   -0.846901   -0.603187
C                -2.540794   -0.425643    1.876681
N                 2.090523   -0.092748    0.702867
C                 0.595040    1.325517   -2.569754
C                -0.119497    3.173849    0.460725
C                -0.161700   -2.230443   -2.276006
C                -4.867642   -0.859264    1.486964
H                -5.863864   -1.073591    1.854420
C                 0.181751   -0.944785   -2.921247
C                 1.195409    3.658068   -1.858844
H                 1.710661    3.829171   -2.792971
C                 0.829822    0.423696   -4.776504
H                 1.056953    0.543618   -5.828760
C                 4.496046    0.861011    1.739948
H                 5.425308    1.253139    2.135177
C                 3.352636    0.821226    2.533128
H                 3.388318    1.180266    3.551456
C                -0.361640   -3.405666   -2.992289
H                -0.290086   -3.419397   -4.070127
C                -0.538491   -3.325183   -0.287451
C                 0.470281   -0.823990   -4.278531
H                 0.428609   -1.678545   -4.938151
C                 0.897188    1.514260   -3.919555
H                 1.162417    2.489555   -4.301592
C                 3.208936   -0.107364   -0.008583
C                -0.752953   -4.548404   -0.917441
H                -0.976528   -5.434141   -0.338866
C                -3.809528   -0.697153    2.377227
H                -3.979721   -0.789558    3.440044
C                -0.665776   -4.575723   -2.301650
H                -0.829777   -5.501499   -2.839698
C                 4.438737    0.367493    0.446370
H                 5.309084    0.338433   -0.194636
C                 0.428500    4.442190    0.271017
H                 0.305305    5.210646    1.021755
C                 1.118806    4.672373   -0.908343
H                 1.574889    5.636869   -1.096040
59
Cl 168
Fe                -0.143422   -0.140876   -0.020540
N                -0.203469   -0.076004    2.112402
C                 0.917234    0.173318    2.804366
C                 0.893137    0.278941    4.196178
C                -0.319884    0.130942    4.855501
C                -1.477194   -0.114989    4.124913
C                -1.384664   -0.212681    2.738435
H                -2.426193   -0.213299    4.631736
H                -0.365063    0.209249    5.934892
H                 1.797366    0.459021    4.759270
Cl                -1.048818    2.917786    1.902753
Cl                -3.007581   -0.292192   -2.010144
Cl                -0.615390   -3.255104    1.474343
Cl                 3.160264   -0.801143   -1.599356
N                -2.316112   -0.322928    0.530351
C                 2.160964    0.298044    2.010383
N                -0.004373    2.167044   -0.410723
N                 0.230368    0.108472   -2.108097
C                -3.337088   -0.464873   -0.302786
C                 0.592181    2.420999   -1.603051
N                -0.262914   -2.203972   -0.913056
C                -4.644249   -0.730380    0.097600
H                -5.433221   -0.836118   -0.634240
C                -2.556227   -0.421833    1.860631
N                 2.082662   -0.099391    0.715047
C                 0.575690    1.312721   -2.584255
C                -0.119028    3.174481    0.443534
C                -0.162003   -2.245309   -2.263741
C                -4.881926   -0.851505    1.458756
H                -5.880316   -1.064908    1.820829
C                 0.174923   -0.962533   -2.918008
C                 1.161264    3.655798   -1.895721
H                 1.663456    3.825951   -2.837049
C                 0.806540    0.396814   -4.785674
H                 1.028427    0.510794   -5.839704
C                 4.494501    0.805262    1.781506
H                 5.426576    1.177793    2.188870
C                 3.345422    0.769655    2.566474
H                 3.380253    1.112668    3.590272
C                -0.358443   -3.425166   -2.973487
H                -0.287773   -3.444557   -4.051258
C                -0.534068   -3.330285   -0.269377
C                 0.457849   -0.849649   -4.277221
H                 0.419425   -1.709004   -4.930706
C                 0.869767    1.493921   -3.936859
H                 1.126606    2.468037   -4.327420
C                 3.205139   -0.116711    0.009798
C                -0.744887   -4.557634   -0.892669
H                -0.965531   -5.440790   -0.309053
C                -3.828018   -0.692174    2.354294
H                -4.003760   -0.786372    3.416024
C                -0.658163   -4.592531   -2.276624
H                -0.819302   -5.521759   -2.809559
C                 4.438474    0.333561    0.479848
H                 5.312200    0.303070   -0.156453
C                 0.414398    4.446601    0.238667
H                 0.294132    5.218530    0.986317
C                 1.086939    4.675643   -0.951080
H                 1.531440    5.643111   -1.150894
59
Cl 169
Fe                -0.126143   -0.124622   -0.018024
N                -0.193810   -0.077728    2.115822
C                 0.926591    0.158611    2.813041
C                 0.898994    0.253699    4.205534
C                -0.317185    0.110729    4.860037
C                -1.473829   -0.121751    4.124183
C                -1.377590   -0.211673    2.737346
H                -2.424991   -0.216418    4.627553
H                -0.365223    0.182179    5.939778
H                 1.802496    0.422706    4.773113
Cl                -1.003372    2.923914    1.918701
Cl                -2.997456   -0.265015   -2.015087
Cl                -0.586797   -3.245618    1.485287
Cl                 3.167871   -0.757179   -1.605442
N                -2.305391   -0.306828    0.526142
C                 2.173491    0.281996    2.023753
N                 0.003363    2.179390   -0.413578
N                 0.227395    0.118611   -2.110485
C                -3.326044   -0.444335   -0.308341
C                 0.575914    2.436342   -1.617071
N                -0.247248   -2.194497   -0.905088
C                -4.633854   -0.711008    0.089359
H                -5.421922   -0.812750   -0.644020
C                -2.547583   -0.412771    1.855638
N                 2.094025   -0.092298    0.721520
C                 0.558443    1.324132   -2.594000
C                -0.107612    3.188089    0.439881
C                -0.152665   -2.238191   -2.256239
C                -4.873348   -0.839013    1.449427
H                -5.872197   -1.053889    1.809352
C                 0.173922   -0.955648   -2.916099
C                 1.124123    3.677352   -1.923433
H                 1.607923    3.850933   -2.873669
C                 0.779437    0.401763   -4.793838
H                 0.992044    0.513665   -5.849998
C                 4.513251    0.767201    1.808583
H                 5.448449    1.121873    2.224627
C                 3.361928    0.730982    2.590097
H                 3.398518    1.056163    3.619577
C                -0.347691   -3.420119   -2.963073
H                -0.282381   -3.441056   -4.041117
C                -0.511460   -3.321034   -0.258686
C                 0.446234   -0.845711   -4.277789
H                 0.410624   -1.707788   -4.927771
C                 0.838848    1.502735   -3.949843
H                 1.083251    2.477428   -4.346725
C                 3.217668   -0.107811    0.017801
C                -0.720118   -4.550326   -0.879005
H                -0.934852   -5.433215   -0.292791
C                -3.820136   -0.685120    2.346533
H                -3.996943   -0.785651    3.407474
C                -0.639326   -4.587567   -2.263151
H                -0.799073   -5.518341   -2.793799
C                 4.454862    0.319936    0.498474
H                 5.329455    0.291756   -0.136728
C                 0.405537    4.466172    0.221234
H                 0.289463    5.238906    0.968722
C                 1.053243    4.699654   -0.981295
H                 1.481630    5.671992   -1.192353
59
Cl 170
Fe                -0.101922   -0.103129   -0.014208
N                -0.172079   -0.078605    2.123108
C                 0.953863    0.085007    2.832093
C                 0.925424    0.120231    4.227580
C                -0.296306   -0.008264    4.873814
C                -1.457836   -0.168285    4.126920
C                -1.361841   -0.199657    2.737320
H                -2.410845   -0.261565    4.626764
H                -0.344558    0.014472    5.955670
H                 1.832477    0.229263    4.803921
Cl                -0.953819    2.930190    1.938937
Cl                -2.967192   -0.234313   -2.027112
Cl                -0.552941   -3.224199    1.511440
Cl                 3.189691   -0.680775   -1.622969
N                -2.284755   -0.258207    0.519254
C                 2.208974    0.193258    2.053961
N                -0.020413    2.205663   -0.431148
N                 0.230262    0.134803   -2.113599
C                -3.307994   -0.358540   -0.317934
C                 0.491629    2.473703   -1.659199
N                -0.198183   -2.182101   -0.883164
C                -4.629675   -0.550522    0.076853
H                -5.418176   -0.624559   -0.659380
C                -2.536885   -0.337440    1.849105
N                 2.123790   -0.115229    0.734969
C                 0.508947    1.345383   -2.617642
C                -0.154880    3.221385    0.410885
C                -0.087080   -2.235617   -2.232935
C                -4.882004   -0.640962    1.437241
H                -5.892620   -0.793901    1.795894
C                 0.202829   -0.950852   -2.906045
C                 0.949921    3.740519   -2.006855
H                 1.386731    3.926799   -2.977111
C                 0.742897    0.401092   -4.807578
H                 0.941486    0.506280   -5.867144
C                 4.567745    0.597858    1.875931
H                 5.512824    0.894701    2.314326
C                 3.409972    0.568477    2.647541
H                 3.451615    0.843637    3.691169
C                -0.238510   -3.429927   -2.930180
H                -0.160063   -3.460060   -4.006982
C                -0.441131   -3.310039   -0.230107
C                 0.459326   -0.849828   -4.271520
H                 0.447177   -1.720573   -4.910451
C                 0.767776    1.514654   -3.979202
H                 0.969808    2.491455   -4.393542
C                 3.251156   -0.132909    0.036557
C                -0.604952   -4.550769   -0.840996
H                -0.803255   -5.433550   -0.248861
C                -3.825413   -0.531275    2.336452
H                -4.014808   -0.601516    3.397355
C                -0.503368   -4.599187   -2.223168
H                -0.627729   -5.539279   -2.746792
C                 4.500534    0.221309    0.544414
H                 5.377012    0.193613   -0.088204
C                 0.266186    4.524812    0.149761
H                 0.132681    5.302516    0.889100
C                 0.848843    4.775385   -1.081914
H                 1.205346    5.768469   -1.327291
59
Cl 171
Fe                -0.083884   -0.087588   -0.011190
N                -0.160990   -0.082375    2.126721
C                 0.964533    0.064496    2.840101
C                 0.932937    0.085553    4.235759
C                -0.291623   -0.037242    4.877688
C                -1.452575   -0.179001    4.126370
C                -1.353232   -0.199216    2.736709
H                -2.407569   -0.267838    4.623130
H                -0.342474   -0.024319    5.959588
H                 1.839311    0.180162    4.815647
Cl                -0.894682    2.933287    1.958156
Cl                -2.955198   -0.195929   -2.031186
Cl                -0.528749   -3.216355    1.522361
Cl                 3.198720   -0.635570   -1.627384
N                -2.272733   -0.236704    0.515860
C                 2.222166    0.172031    2.066055
N                -0.007871    2.216056   -0.432859
N                 0.228632    0.144124   -2.115113
C                -3.296015   -0.327172   -0.322581
C                 0.472710    2.487957   -1.672902
N                -0.183388   -2.173329   -0.874431
C                -4.619132   -0.514665    0.069694
H                -5.407045   -0.580497   -0.667947
C                -2.527191   -0.323017    1.844990
N                 2.136208   -0.112303    0.741724
C                 0.497837    1.354488   -2.625455
C                -0.142689    3.232716    0.408209
C                -0.077386   -2.228887   -2.224640
C                -4.873657   -0.611777    1.429095
H                -5.885420   -0.761668    1.785794
C                 0.207122   -0.945363   -2.902393
C                 0.893224    3.763426   -2.036895
H                 1.301436    3.956236   -3.018142
C                 0.739176    0.400207   -4.810567
H                 0.938486    0.501376   -5.870386
C                 4.585301    0.556086    1.898558
H                 5.532671    0.834860    2.343818
C                 3.426080    0.524362    2.667795
H                 3.469147    0.780223    3.716224
C                -0.229977   -3.424366   -2.919851
H                -0.156294   -3.455724   -3.996913
C                -0.422328   -3.301236   -0.219572
C                 0.462834   -0.849528   -4.268464
H                 0.456459   -1.723327   -4.903220
C                 0.756263    1.517956   -3.987822
H                 0.954406    2.492924   -4.407886
C                 3.264046   -0.125534    0.043833
C                -0.586513   -4.543002   -0.828383
H                -0.781275   -5.425247   -0.234285
C                -3.817365   -0.513109    2.329757
H                -4.008439   -0.589181    3.389917
C                -0.490243   -4.593231   -2.210747
H                -0.615318   -5.534090   -2.732818
C                 4.516116    0.206341    0.559870
H                 5.392943    0.182934   -0.072434
C                 0.243933    4.543519    0.131540
H                 0.112154    5.321456    0.870922
C                 0.790015    4.800822   -1.115228
H                 1.117222    5.800471   -1.374363
59
Cl 172
Fe                -0.067276   -0.072342   -0.008619
N                -0.153083   -0.084633    2.128966
C                 0.971316    0.052195    2.846278
C                 0.936191    0.063782    4.241849
C                -0.290805   -0.056571    4.879693
C                -1.450381   -0.187418    4.124406
C                -1.347379   -0.199909    2.734806
H                -2.407119   -0.273941    4.618162
H                -0.344531   -0.050089    5.961512
H                 1.841339    0.150093    4.824900
Cl                -0.847665    2.938494    1.971264
Cl                -2.945250   -0.155024   -2.036020
Cl                -0.499327   -3.209674    1.532612
Cl                 3.204683   -0.596690   -1.629261
N                -2.262760   -0.218325    0.511343
C                 2.231050    0.160408    2.075760
N                 0.003475    2.225142   -0.434029
N                 0.226227    0.152210   -2.116144
C                -3.285583   -0.301246   -0.328541
C                 0.462948    2.498506   -1.681818
N                -0.169932   -2.165081   -0.866836
C                -4.609232   -0.491797    0.060670
H                -5.396221   -0.551168   -0.678506
C                -2.519380   -0.315380    1.839458
N                 2.144925   -0.105492    0.747611
C                 0.486650    1.362539   -2.631559
C                -0.126576    3.242035    0.407652
C                -0.072013   -2.222261   -2.217732
C                -4.865536   -0.600619    1.418753
H                -5.877683   -0.753685    1.773009
C                 0.205391   -0.939585   -2.899953
C                 0.864895    3.777386   -2.054803
H                 1.255586    3.972607   -3.042640
C                 0.720537    0.402808   -4.815081
H                 0.913790    0.501751   -5.876230
C                 4.596940    0.530711    1.915630
H                 5.545741    0.796484    2.365764
C                 3.436779    0.496110    2.683310
H                 3.480805    0.736803    3.735270
C                -0.226510   -3.418743   -2.910942
H                -0.159776   -3.450868   -3.988411
C                -0.402509   -3.293263   -0.209974
C                 0.453612   -0.846574   -4.267710
H                 0.448637   -1.722211   -4.899894
C                 0.736200    1.523175   -3.995856
H                 0.927547    2.497555   -4.420306
C                 3.273027   -0.114704    0.049957
C                -0.567545   -4.536019   -0.816705
H                -0.756655   -5.418060   -0.220486
C                -3.810186   -0.509518    2.321165
H                -4.002401   -0.594980    3.380383
C                -0.479752   -4.587592   -2.199474
H                -0.605987   -5.529187   -2.719932
C                 4.526692    0.201387    0.571810
H                 5.403817    0.182108   -0.060223
C                 0.242947    4.555832    0.122219
H                 0.116179    5.333896    0.862338
C                 0.765773    4.815799   -1.133885
H                 1.078557    5.818096   -1.400485
59
Cl 173
Fe                -0.066455   -0.071345   -0.008258
N                -0.167685   -0.094324    2.128286
C                 0.953104    0.036158    2.852541
C                 0.909725    0.044824    4.247775
C                -0.321735   -0.070911    4.878001
C                -1.477288   -0.195139    4.115554
C                -1.365946   -0.206008    2.726483
H                -2.437402   -0.277504    4.603411
H                -0.381954   -0.065762    5.959483
H                 1.811572    0.126276    4.836550
Cl                -0.825416    2.936259    1.966667
Cl                -2.943432   -0.127570   -2.052121
Cl                -0.482114   -3.212104    1.553064
Cl                 3.200011   -0.583143   -1.620244
N                -2.269667   -0.211412    0.497636
C                 2.217321    0.141594    2.089003
N                 0.000574    2.217632   -0.445754
N                 0.216334    0.137526   -2.118397
C                -3.289092   -0.288463   -0.347006
C                 0.445307    2.487368   -1.699721
N                -0.166708   -2.174596   -0.852463
C                -4.614344   -0.482973    0.034911
H                -5.397911   -0.537350   -0.708276
C                -2.532806   -0.317151    1.823946
N                 2.135181   -0.111962    0.758159
C                 0.469659    1.345720   -2.642640
C                -0.127179    3.237766    0.392481
C                -0.074357   -2.238594   -2.203642
C                -4.876796   -0.602340    1.390860
H                -5.890326   -0.759345    1.739401
C                 0.197296   -0.959433   -2.894687
C                 0.832756    3.767421   -2.083806
H                 1.211365    3.960541   -3.076723
C                 0.700012    0.372565   -4.820473
H                 0.889275    0.465309   -5.882902
C                 4.586287    0.497379    1.941648
H                 5.535034    0.752181    2.398187
C                 3.422885    0.463176    2.704420
H                 3.464665    0.693032    3.758896
C                -0.228816   -3.438815   -2.890500
H                -0.167036   -3.475824   -3.968085
C                -0.392816   -3.300758   -0.189709
C                 0.440838   -0.874302   -4.263925
H                 0.438137   -1.754012   -4.890402
C                 0.713201    1.498534   -4.008824
H                 0.898744    2.470764   -4.440685
C                 3.265734   -0.120528    0.064344
C                -0.556722   -4.546941   -0.789869
H                -0.740176   -5.426648   -0.188462
C                -3.825582   -0.516248    2.298465
H                -4.022338   -0.609811    3.356160
C                -0.475398   -4.605074   -2.172658
H                -0.601247   -5.549486   -2.688074
C                 4.519225    0.182444    0.594199
H                 5.398605    0.164496   -0.034731
C                 0.228578    4.552816    0.095795
H                 0.104303    5.333826    0.833221
C                 0.734875    4.810096   -1.167610
H                 1.036249    5.813449   -1.443213
59
Cl 174
Fe                -0.048464   -0.057773   -0.005021
N                -0.155974   -0.098640    2.130273
C                 0.963482    0.022375    2.858074
C                 0.917095    0.017387    4.253124
C                -0.316128   -0.102643    4.879394
C                -1.470229   -0.217519    4.113241
C                -1.355648   -0.214750    2.724368
H                -2.431862   -0.301919    4.597821
H                -0.378757   -0.107622    5.960742
H                 1.817712    0.092255    4.844659
Cl                -0.798087    2.936116    1.971215
Cl                -2.927623   -0.008864   -2.050754
Cl                -0.437593   -3.206897    1.568951
Cl                 3.207912   -0.543757   -1.622311
N                -2.255472   -0.175296    0.494590
C                 2.228818    0.132328    2.097072
N                 0.004006    2.222085   -0.450311
N                 0.215846    0.141300   -2.118077
C                -3.274631   -0.225804   -0.352153
C                 0.434473    2.493012   -1.709020
N                -0.152076   -2.168502   -0.840962
C                -4.600209   -0.430562    0.023248
H                -5.383509   -0.462487   -0.721523
C                -2.520339   -0.312592    1.817686
N                 2.146101   -0.103565    0.762981
C                 0.460707    1.348723   -2.648317
C                -0.123779    3.242465    0.387688
C                -0.073004   -2.235150   -2.193149
C                -4.863453   -0.589173    1.375077
H                -5.877095   -0.756918    1.718258
C                 0.193746   -0.958144   -2.890150
C                 0.804968    3.775945   -2.099936
H                 1.171621    3.970443   -3.097069
C                 0.681429    0.368328   -4.823694
H                 0.864377    0.457734   -5.887515
C                 4.599164    0.480240    1.954558
H                 5.548944    0.724640    2.414617
C                 3.435601    0.440346    2.716854
H                 3.478262    0.655025    3.774506
C                -0.234925   -3.436301   -2.876740
H                -0.184626   -3.474580   -3.954871
C                -0.369527   -3.294494   -0.174739
C                 0.428939   -0.877209   -4.261279
H                 0.424821   -1.759030   -4.884756
C                 0.695319    1.497523   -4.016326
H                 0.874738    2.468784   -4.452974
C                 3.276432   -0.106164    0.068660
C                -0.539174   -4.541595   -0.771597
H                -0.714898   -5.420615   -0.166899
C                -3.813220   -0.525828    2.285696
H                -4.010468   -0.647313    3.340499
C                -0.473665   -4.601711   -2.155021
H                -0.605016   -5.546808   -2.667794
C                 4.530944    0.184767    0.602723
H                 5.410250    0.172606   -0.026451
C                 0.215347    4.560307    0.084177
H                 0.091464    5.341695    0.821263
C                 0.705362    4.819775   -1.185236
H                 0.993253    5.825569   -1.466299
59
Cl 175
Fe                -0.035964   -0.039275   -0.003990
N                -0.152785   -0.100221    2.129534
C                 0.965108    0.011572    2.861580
C                 0.914558   -0.003449    4.256270
C                -0.320974   -0.123526    4.878101
C                -1.473045   -0.229364    4.107781
C                -1.354324   -0.217429    2.719185
H                -2.436369   -0.313775    4.588945
H                -0.386820   -0.135647    5.959198
H                 1.813528    0.064368    4.851088
Cl                -0.757417    2.943787    1.978104
Cl                -2.920540    0.040873   -2.056730
Cl                -0.363739   -3.197431    1.586217
Cl                 3.212123   -0.506831   -1.622961
N                -2.249130   -0.156721    0.487406
C                 2.232910    0.121959    2.104850
N                 0.013863    2.233081   -0.453779
N                 0.214194    0.150661   -2.118523
C                -3.267504   -0.196984   -0.360935
C                 0.427405    2.503959   -1.718144
N                -0.125519   -2.158042   -0.828990
C                -4.593692   -0.405767    0.010395
H                -5.375961   -0.428610   -0.735789
C                -2.516560   -0.307660    1.808637
N                 2.150904   -0.096222    0.767716
C                 0.449918    1.357373   -2.654688
C                -0.108124    3.253565    0.384965
C                -0.065866   -2.227058   -2.182331
C                -4.859000   -0.580269    1.359763
H                -5.873084   -0.752181    1.699560
C                 0.189646   -0.951488   -2.886177
C                 0.785112    3.788425   -2.115671
H                 1.137756    3.983462   -3.117743
C                 0.655958    0.370320   -4.828290
H                 0.829796    0.456733   -5.893888
C                 4.605989    0.454115    1.970461
H                 5.556862    0.684861    2.435278
C                 3.441011    0.412543    2.730476
H                 3.483958    0.612079    3.791079
C                -0.234400   -3.429657   -2.861799
H                -0.200933   -3.468951   -3.940558
C                -0.326338   -3.284562   -0.158425
C                 0.413242   -0.874265   -4.259608
H                 0.408084   -1.758261   -4.879983
C                 0.672278    1.502546   -4.024959
H                 0.844650    2.472958   -4.466366
C                 3.282019   -0.096182    0.074604
C                -0.500185   -4.533231   -0.750995
H                -0.661694   -5.412204   -0.142291
C                -3.810042   -0.526770    2.272386
H                -4.008732   -0.660181    3.325467
C                -0.457690   -4.595012   -2.135158
H                -0.593999   -5.541215   -2.644579
C                 4.537688    0.178465    0.614430
H                 5.417780    0.169387   -0.013698
C                 0.219281    4.572805    0.075018
H                 0.100956    5.354584    0.812597
C                 0.690772    4.833088   -1.201299
H                 0.968772    5.840172   -1.487645
59
Cl 176
Fe                -0.025633   -0.021160   -0.003552
N                -0.153660   -0.100671    2.128043
C                 0.962825   -0.005773    2.865015
C                 0.907823   -0.039224    4.258997
C                -0.330365   -0.160736    4.875464
C                -1.480373   -0.250565    4.100322
C                -1.357320   -0.220611    2.712149
H                -2.445394   -0.337161    4.577548
H                -0.399634   -0.187102    5.956089
H                 1.805273    0.015435    4.857416
Cl                -0.703086    2.953404    1.987215
Cl                -2.915021    0.101199   -2.064993
Cl                -0.233748   -3.184815    1.608043
Cl                 3.213481   -0.467483   -1.623420
N                -2.245684   -0.132723    0.477860
C                 2.233600    0.103907    2.113624
N                 0.023621    2.245327   -0.458384
N                 0.210037    0.160399   -2.119509
C                -3.263414   -0.154629   -0.372151
C                 0.414771    2.515610   -1.729872
N                -0.081242   -2.146971   -0.814670
C                -4.591970   -0.356557   -0.005084
H                -5.373140   -0.363981   -0.752729
C                -2.517299   -0.294959    1.797146
N                 2.152660   -0.093446    0.773245
C                 0.428611    1.366748   -2.663586
C                -0.086519    3.265954    0.381792
C                -0.052028   -2.219636   -2.169042
C                -4.861170   -0.544358    1.341575
H                -5.877190   -0.711679    1.677856
C                 0.179619   -0.944713   -2.882316
C                 0.759696    3.801001   -2.135426
H                 1.093953    3.995801   -3.143844
C                 0.602973    0.373367   -4.836877
H                 0.757520    0.457124   -5.905661
C                 4.610166    0.414132    1.989467
H                 5.562344    0.627426    2.459903
C                 3.443161    0.372460    2.746292
H                 3.485843    0.554627    3.810039
C                -0.223387   -3.425917   -2.841221
H                -0.216376   -3.467486   -3.920422
C                -0.246942   -3.274746   -0.136822
C                 0.378877   -0.870821   -4.259803
H                 0.369669   -1.757146   -4.876803
C                 0.626191    1.508711   -4.037806
H                 0.784957    2.478771   -4.485156
C                 3.284919   -0.091219    0.082000
C                -0.419184   -4.527271   -0.721819
H                -0.551332   -5.406872   -0.106990
C                -3.813321   -0.509084    2.256267
H                -4.015231   -0.651571    3.307526
C                -0.413986   -4.591994   -2.106459
H                -0.551974   -5.541117   -2.609957
C                 4.542015    0.162054    0.628814
H                 5.423252    0.155526    0.002265
C                 0.229788    4.586034    0.064288
H                 0.122133    5.368253    0.803036
C                 0.676715    4.846540   -1.220893
H                 0.945069    5.854448   -1.513470
59
Cl 177
Fe                -0.011578   -0.006526   -0.001748
N                -0.149982   -0.102933    2.128047
C                 0.965112   -0.025255    2.869511
C                 0.905723   -0.077081    4.262553
C                -0.335169   -0.198722    4.873765
C                -1.483216   -0.270918    4.094184
C                -1.355938   -0.223584    2.706677
H                -2.450041   -0.357391    4.567655
H                -0.407880   -0.238953    5.953730
H                 1.801570   -0.036016    4.864390
Cl                -0.637979    2.959546    1.999474
Cl                -2.906865    0.170712   -2.069659
Cl                -0.151421   -3.178030    1.624015
Cl                 3.220624   -0.413150   -1.623710
N                -2.238913   -0.103915    0.470823
C                 2.238735    0.085997    2.123371
N                 0.035268    2.254465   -0.461844
N                 0.207847    0.166065   -2.119653
C                -3.256197   -0.105757   -0.380156
C                 0.398992    2.524379   -1.741420
N                -0.049422   -2.140441   -0.802667
C                -4.586922   -0.301163   -0.016990
H                -5.367223   -0.291861   -0.765522
C                -2.514100   -0.279601    1.787843
N                 2.159455   -0.085743    0.779372
C                 0.409084    1.372270   -2.671125
C                -0.064788    3.275742    0.378824
C                -0.037677   -2.216404   -2.157278
C                -4.859473   -0.504484    1.326605
H                -5.877226   -0.667769    1.659612
C                 0.175390   -0.942085   -2.877658
C                 0.722159    3.812172   -2.157260
H                 1.033579    4.007656   -3.172793
C                 0.562186    0.371847   -4.842702
H                 0.701847    0.452703   -5.913757
C                 4.618229    0.378053    2.009917
H                 5.571201    0.573673    2.486372
C                 3.449274    0.332040    2.763393
H                 3.491433    0.493466    3.830501
C                -0.207507   -3.425740   -2.824451
H                -0.216006   -3.469628   -3.903530
C                -0.192207   -3.268832   -0.120517
C                 0.356108   -0.871759   -4.258065
H                 0.346263   -1.760337   -4.871754
C                 0.586742    1.510554   -4.048289
H                 0.731862    2.480002   -4.501573
C                 3.292883   -0.077410    0.090064
C                -0.360127   -4.524373   -0.700520
H                -0.473201   -5.403994   -0.081936
C                -3.812432   -0.489175    2.242689
H                -4.017010   -0.643035    3.291816
C                -0.375980   -4.592082   -2.084818
H                -0.512280   -5.543553   -2.584327
C                 4.550842    0.154311    0.644258
H                 5.433229    0.153842    0.019318
C                 0.231611    4.597926    0.051439
H                 0.133355    5.380830    0.790772
C                 0.647335    4.859412   -1.244021
H                 0.898852    5.869192   -1.544961
59
Cl 178
Fe                -0.009937   -0.006715   -0.001222
N                -0.164584   -0.114271    2.126864
C                 0.946655   -0.052958    2.876011
C                 0.878137   -0.116153    4.267974
C                -0.367747   -0.230656    4.870575
C                -1.511308   -0.285383    4.083343
C                -1.375028   -0.228761    2.696853
H                -2.481734   -0.365693    4.550348
H                -0.447656   -0.278762    5.949700
H                 1.770443   -0.088488    4.875757
Cl                -0.567655    2.955447    2.004043
Cl                -2.905008    0.216429   -2.084569
Cl                -0.120359   -3.182862    1.645063
Cl                 3.220148   -0.382134   -1.612758
N                -2.245915   -0.085283    0.456662
C                 2.225648    0.054626    2.138892
N                 0.040245    2.248000   -0.473520
N                 0.199482    0.150795   -2.121247
C                -3.260124   -0.071390   -0.398080
C                 0.368810    2.514533   -1.763191
N                -0.037938   -2.151484   -0.786638
C                -4.594013   -0.258410   -0.041728
H                -5.371056   -0.236151   -0.793370
C                -2.528634   -0.268622    1.771228
N                 2.152080   -0.094932    0.791965
C                 0.389843    1.354425   -2.682952
C                -0.057070    3.273110    0.362938
C                -0.031803   -2.234266   -2.141012
C                -4.874018   -0.470626    1.298810
H                -5.894433   -0.628214    1.626377
C                 0.173930   -0.963580   -2.870170
C                 0.648691    3.806621   -2.197175
H                 0.927465    4.001956   -3.222068
C                 0.553273    0.336569   -4.845808
H                 0.694517    0.409487   -5.917226
C                 4.608589    0.324759    2.041988
H                 5.560999    0.502726    2.526408
C                 3.435376    0.278319    2.788726
H                 3.473881    0.422446    3.858431
C                -0.200399   -3.447368   -2.801823
H                -0.214461   -3.496317   -3.880590
C                -0.171605   -3.277859   -0.099062
C                 0.354673   -0.903250   -4.251219
H                 0.351587   -1.796717   -4.857763
C                 0.568452    1.482053   -4.060944
H                 0.709063    2.447919   -4.523026
C                 3.288684   -0.083698    0.108010
C                -0.337249   -4.536762   -0.672642
H                -0.442910   -5.413984   -0.049362
C                -3.830588   -0.471260    2.219020
H                -4.040935   -0.632097    3.265944
C                -0.360608   -4.611044   -2.056344
H                -0.495883   -5.565269   -2.550848
C                 4.546010    0.125817    0.672233
H                 5.431433    0.128524    0.051640
C                 0.199548    4.598992    0.017902
H                 0.105300    5.385124    0.754330
C                 0.571663    4.859578   -1.290910
H                 0.789383    5.872600   -1.606866
59
Cl 179
Fe                -0.007419   -0.006390   -0.000469
N                -0.177552   -0.125542    2.125616
C                 0.929839   -0.073812    2.881672
C                 0.852835   -0.142404    4.272763
C                -0.397331   -0.251698    4.867685
C                -1.536363   -0.296459    4.073588
C                -1.391746   -0.235637    2.687917
H                -2.509950   -0.371932    4.534683
H                -0.483910   -0.303195    5.946130
H                 1.741560   -0.122208    4.886036
Cl                -0.518737    2.951615    2.004504
Cl                -2.904952    0.258453   -2.096344
Cl                -0.096198   -3.190420    1.660463
Cl                 3.218567   -0.357097   -1.601937
N                -2.252089   -0.071819    0.444294
C                 2.213590    0.030065    2.152408
N                 0.042112    2.241677   -0.483167
N                 0.190386    0.137401   -2.122438
C                -3.263541   -0.047084   -0.413577
C                 0.343297    2.505048   -1.780110
N                -0.031381   -2.161681   -0.774373
C                -4.599173   -0.235112   -0.063875
H                -5.373344   -0.203607   -0.818148
C                -2.540739   -0.266257    1.756109
N                 2.145319   -0.102171    0.803453
C                 0.375437    1.338669   -2.691722
C                -0.057084    3.270004    0.349191
C                -0.032227   -2.249037   -2.128576
C                -4.884744   -0.460437    1.273215
H                -5.906593   -0.619809    1.595413
C                 0.171029   -0.981651   -2.864194
C                 0.586010    3.799985   -2.228037
H                 0.839026    3.994774   -3.259620
C                 0.552645    0.306997   -4.846983
H                 0.699066    0.373452   -5.918126
C                 4.599386    0.279711    2.069019
H                 5.551223    0.442410    2.559884
C                 3.422512    0.234713    2.810062
H                 3.457902    0.365225    3.881598
C                -0.205269   -3.463921   -2.785077
H                -0.225779   -3.515767   -3.863588
C                -0.160381   -3.286569   -0.083297
C                 0.355809   -0.929424   -4.245242
H                 0.358686   -1.826776   -4.845990
C                 0.559733    1.457697   -4.069581
H                 0.700951    2.420540   -4.537577
C                 3.284550   -0.089684    0.123980
C                -0.329898   -4.547070   -0.652504
H                -0.431670   -5.422482   -0.026041
C                -3.844698   -0.471327    2.197085
H                -4.059225   -0.642208    3.241558
C                -0.361998   -4.625454   -2.035673
H                -0.500907   -5.580958   -2.526688
C                 4.541202    0.100434    0.696301
H                 5.429310    0.104566    0.079585
C                 0.164372    4.598453   -0.009652
H                 0.069755    5.387515    0.723582
C                 0.503021    4.857594   -1.327820
H                 0.691327    5.872842   -1.655262
59
Cl 180
Fe                 0.000091   -0.000082    0.000500
N                -0.184210   -0.126888    2.123597
C                 0.918906   -0.096384    2.887462
C                 0.832900   -0.200603    4.275513
C                -0.421116   -0.327599    4.859357
C                -1.555127   -0.350281    4.057443
C                -1.401962   -0.250079    2.674675
H                -2.531679   -0.436649    4.510289
H                -0.514338   -0.408752    5.935418
H                 1.717802   -0.195490    4.894627
Cl                -0.452962    2.959597    1.999364
Cl                -2.894970    0.515834   -2.080293
Cl                 0.128357   -3.188252    1.687558
Cl                 3.226629   -0.269625   -1.590319
N                -2.250164    0.013342    0.435841
C                 2.207030    0.019865    2.168428
N                 0.055170    2.241223   -0.496106
N                 0.184369    0.126707   -2.122330
C                -3.258467    0.103734   -0.421174
C                 0.324463    2.497957   -1.801182
N                 0.043849   -2.167335   -0.751758
C                -4.597728   -0.086215   -0.085273
H                -5.369284   -0.001123   -0.838093
C                -2.546737   -0.238306    1.736293
N                 2.146144   -0.080716    0.816659
C                 0.351503    1.325040   -2.704024
C                -0.037584    3.274111    0.330787
C                -0.009104   -2.263129   -2.104432
C                -4.890519   -0.381561    1.236426
H                -5.915277   -0.546260    1.546520
C                 0.158488   -0.998170   -2.854443
C                 0.538917    3.792676   -2.264251
H                 0.765337    3.982916   -3.302832
C                 0.494556    0.277018   -4.854037
H                 0.620942    0.336109   -5.928169
C                 4.594183    0.262314    2.103510
H                 5.544073    0.409090    2.603090
C                 3.413255    0.204410    2.837141
H                 3.443264    0.309322    3.911678
C                -0.192225   -3.483641   -2.747153
H                -0.257014   -3.541346   -3.823678
C                -0.030335   -3.290520   -0.050085
C                 0.315774   -0.955700   -4.239599
H                 0.313627   -1.857989   -4.832999
C                 0.510772    1.433893   -4.085486
H                 0.640281    2.393558   -4.563362
C                 3.288324   -0.052845    0.143218
C                -0.205037   -4.556727   -0.605701
H                -0.261429   -5.430630    0.028537
C                -3.854337   -0.450124    2.162478
H                -4.074640   -0.669185    3.196809
C                -0.300204   -4.642977   -1.985420
H                -0.446873   -5.603152   -2.464948
C                 4.542694    0.117901    0.726238
H                 5.434010    0.135022    0.114376
C                 0.156536    4.602679   -0.042775
H                 0.067927    5.396083    0.686521
C                 0.460853    4.856097   -1.370526
H                 0.626736    5.871309   -1.709956
59
Br 140
Fe                -0.022391    0.040101    0.003475
N                -0.338604   -0.181081    2.101376
C                -1.536163   -0.456983    2.637084
C                -1.686929   -0.664736    4.007657
C                -0.570992   -0.549762    4.827613
C                 0.665563   -0.254792    4.265983
C                 0.753978   -0.092205    2.884817
H                 1.542882   -0.184263    4.892483
H                -0.662839   -0.689678    5.897765
H                -2.661896   -0.876530    4.424664
C                -1.689533   -1.563845   -1.985322
Br                 0.998150   -3.290394    2.042297
Br                 3.000850   -0.110170   -1.757804
Br                 1.124100    3.267122    0.981084
Br                -3.514967    1.749473   -1.565771
N                 1.992055    0.004608    0.828083
C                -2.688490   -0.469501    1.712550
N                -0.694944   -2.367155    0.031514
N                -0.944241   -0.459566   -1.840161
C                 3.120345    0.096848    0.136939
C                -1.742098   -2.467475   -0.818863
N                 0.255255    1.834463   -1.242768
C                 4.366638    0.321690    0.715434
H                 5.256298    0.391032    0.105135
C                 2.043198    0.098672    2.180594
N                -2.563045    0.315235    0.620959
C                -0.613428   -3.252918    1.009280
C                -0.030148    1.635087   -2.554916
C                 4.413548    0.452775    2.096748
H                 5.358475    0.640135    2.592268
C                -0.774901    0.393621   -2.866404
C                -2.773641   -3.379589   -0.629023
H                -3.617014   -3.406772   -1.305206
C                -2.132001   -0.996544   -4.268205
H                -2.596207   -1.208981   -5.223577
C                -4.902641   -1.119939    1.081002
H                -5.802680   -1.701794    1.239665
C                -3.835790   -1.212381    1.971532
H                -3.889795   -1.861788    2.834640
C                 0.330273    2.563822   -3.523195
H                 0.118513    2.387399   -4.567920
C                 0.838591    2.970433   -0.885025
C                -1.346638    0.139416   -4.112260
H                -1.212757    0.823000   -4.938223
C                -2.319986   -1.857587   -3.192978
H                -2.913363   -2.755310   -3.299425
C                -3.616336    0.445786   -0.163443
C                 1.228693    3.959355   -1.785176
H                 1.706414    4.865370   -1.439137
C                 3.242630    0.332271    2.841471
H                 3.275187    0.426756    3.917263
C                 0.978268    3.732699   -3.131408
H                 1.273860    4.467491   -3.870438
C                -4.812324   -0.255347   -0.001797
H                -5.634126   -0.120064   -0.691463
C                -1.595170   -4.203834    1.292362
H                -1.481057   -4.888203    2.121722
C                -2.708032   -4.240936    0.463440
H                -3.505776   -4.948578    0.654228
59
Br 141
Fe                -0.039882    0.031604    0.007840
N                -0.343158   -0.176630    2.108010
C                -1.539142   -0.452881    2.646977
C                -1.686761   -0.654029    4.018845
C                -0.569109   -0.532675    4.835676
C                 0.665981   -0.238929    4.270027
C                 0.751141   -0.083150    2.887861
H                 1.544571   -0.164289    4.894291
H                -0.658448   -0.667359    5.906714
H                -2.660227   -0.866099    4.439194
C                -1.688876   -1.568377   -1.994910
Br                 0.971343   -3.285830    2.055414
Br                 2.983994   -0.128481   -1.761795
Br                 1.095175    3.262818    0.993330
Br                -3.522648    1.720222   -1.571428
N                 1.981517    0.002402    0.826431
C                -2.692192   -0.473593    1.723238
N                -0.708786   -2.366364    0.031449
N                -0.944750   -0.463965   -1.845501
C                 3.107688    0.090614    0.131447
C                -1.748928   -2.470510   -0.827473
N                 0.246695    1.829414   -1.237657
C                 4.356000    0.318634    0.704615
H                 5.243554    0.384522    0.090870
C                 2.037748    0.103767    2.178271
N                -2.566952    0.300961    0.624066
C                -0.632352   -3.251576    1.010389
C                -0.027591    1.630822   -2.552265
C                 4.407798    0.456828    2.085005
H                 5.354450    0.646462    2.576353
C                -0.769281    0.389440   -2.870090
C                -2.779883   -3.384527   -0.644294
H                -3.617804   -3.414650   -1.327120
C                -2.116469   -1.001480   -4.280591
H                -2.574345   -1.214114   -5.238973
C                -4.907155   -1.128268    1.098820
H                -5.807301   -1.708375    1.263143
C                -3.839552   -1.213766    1.989197
H                -3.893355   -1.855595    2.857956
C                 0.340847    2.559613   -3.517428
H                 0.137578    2.383142   -4.563847
C                 0.827046    2.965287   -0.875137
C                -1.332945    0.135134   -4.119598
H                -1.194232    0.819007   -4.944559
C                -2.311152   -1.862741   -3.206633
H                -2.903664   -2.760564   -3.316979
C                -3.621497    0.426755   -0.159792
C                 1.225412    3.954193   -1.771803
H                 1.700610    4.859892   -1.421476
C                 3.239316    0.340262    2.834136
H                 3.275178    0.440003    3.909367
C                 0.986188    3.728099   -3.120139
H                 1.288370    4.462930   -3.856469
C                -4.817749   -0.272114    0.009325
H                -5.640499   -0.141500   -0.680100
C                -1.614087   -4.204477    1.286626
H                -1.504616   -4.888070    2.117243
C                -2.720782   -4.244470    0.449710
H                -3.518430   -4.953614    0.635243
59
Br 142
Fe                -0.057066    0.022345    0.012075
N                -0.347519   -0.171813    2.114602
C                -1.542101   -0.448200    2.656591
C                -1.686863   -0.643118    4.029629
C                -0.567579   -0.516121    4.843496
C                 0.666212   -0.223839    4.274105
C                 0.748359   -0.074375    2.891043
H                 1.546001   -0.145649    4.896268
H                -0.654600   -0.645954    5.915325
H                -2.658959   -0.855228    4.453109
C                -1.688307   -1.573643   -2.004226
Br                 0.945430   -3.281316    2.068107
Br                 2.968010   -0.145099   -1.765133
Br                 1.065469    3.258666    1.004900
Br                -3.528804    1.693695   -1.576555
N                 1.971314    0.000409    0.825202
C                -2.695750   -0.476423    1.733539
N                -0.722257   -2.366175    0.031356
N                -0.945485   -0.468994   -1.850670
C                 3.095486    0.085034    0.126653
C                -1.755332   -2.474480   -0.835987
N                 0.237502    1.823949   -1.232683
C                 4.345691    0.316044    0.694774
H                 5.231219    0.378821    0.077781
C                 2.032432    0.108633    2.176359
N                -2.570196    0.288093    0.627090
C                -0.650410   -3.250946    1.011318
C                -0.025731    1.626028   -2.549614
C                 4.402163    0.460691    2.074259
H                 5.350440    0.652370    2.561668
C                -0.764291    0.384694   -2.873576
C                -2.785179   -3.390952   -0.659523
H                -3.617628   -3.424291   -1.348881
C                -2.101813   -1.006956   -4.292434
H                -2.553635   -1.219732   -5.253655
C                -4.911669   -1.134207    1.115660
H                -5.812190   -1.712188    1.285287
C                -3.843558   -1.213366    2.006071
H                -3.897640   -1.847697    2.880291
C                 0.350469    2.554819   -3.511738
H                 0.155643    2.378131   -4.559741
C                 0.814643    2.959895   -0.865637
C                -1.320235    0.130367   -4.126532
H                -1.177039    0.814658   -4.950413
C                -2.302715   -1.868576   -3.219812
H                -2.894231   -2.766573   -3.333995
C                -3.625813    0.409851   -0.156330
C                 1.220983    3.948777   -1.758868
H                 1.693468    4.854282   -1.404386
C                 3.236004    0.347751    2.827504
H                 3.274964    0.452332    3.902184
C                 0.992941    3.723070   -3.109169
H                 1.301518    4.457907   -3.842843
C                -4.822604   -0.286313    0.019749
H                -5.646106   -0.159833   -0.669541
C                -1.631613   -4.206332    1.280644
H                -1.526407   -4.889247    2.112359
C                -2.732108   -4.249645    0.435832
H                -3.529243   -4.960734    0.616037
59
Br 143
Fe                -0.058350    0.025118    0.013213
N                -0.329707   -0.163870    2.117632
C                -1.521512   -0.441167    2.665338
C                -1.659381   -0.634873    4.039219
C                -0.535817   -0.506677    4.847111
C                 0.695228   -0.215263    4.271264
C                 0.770256   -0.066859    2.887663
H                 1.578222   -0.137087    4.888891
H                -0.617344   -0.635651    5.919480
H                -2.629011   -0.847496    4.468047
C                -1.677127   -1.560244   -2.017251
Br                 0.940738   -3.275190    2.062978
Br                 2.963065   -0.149553   -1.781773
Br                 1.067159    3.260801    1.018483
Br                -3.522188    1.685223   -1.569395
N                 1.979528    0.003439    0.814111
C                -2.678656   -0.472555    1.746507
N                -0.719702   -2.355858    0.021617
N                -0.934226   -0.456418   -1.858042
C                 3.099785    0.084970    0.109007
C                -1.748252   -2.464171   -0.851430
N                 0.244694    1.833654   -1.226210
C                 4.353940    0.314704    0.669193
H                 5.235698    0.374998    0.046571
C                 2.049835    0.113191    2.164746
N                -2.555505    0.285362    0.634963
C                -0.650152   -3.243913    0.998996
C                -0.013491    1.641204   -2.544976
C                 4.419465    0.460666    2.048072
H                 5.371126    0.650959    2.529391
C                -0.750767    0.401418   -2.876665
C                -2.777128   -3.383013   -0.682083
H                -3.606189   -3.416319   -1.375526
C                -2.084426   -0.984917   -4.304325
H                -2.533785   -1.193936   -5.267523
C                -4.897946   -1.129412    1.139651
H                -5.798831   -1.704980    1.315399
C                -3.826773   -1.206023    2.026656
H                -3.879132   -1.835595    2.904402
C                 0.366729    2.573125   -3.502474
H                 0.175473    2.400106   -4.551746
C                 0.822013    2.967642   -0.853540
C                -1.303691    0.152062   -4.131978
H                -1.158790    0.839788   -4.952705
C                -2.288143   -1.850773   -3.235589
H                -2.879591   -2.748147   -3.354869
C                -3.614383    0.406565   -0.144507
C                 1.232724    3.959372   -1.741729
H                 1.705162    4.862886   -1.382133
C                 3.257731    0.350468    2.808462
H                 3.303206    0.455707    3.882831
C                 1.008968    3.739261   -3.093593
H                 1.320860    4.476514   -3.823436
C                -4.811746   -0.286402    0.039799
H                -5.637919   -0.161129   -0.646499
C                -1.630552   -4.202216    1.260636
H                -1.527586   -4.887769    2.090450
C                -2.727360   -4.244790    0.411062
H                -3.523886   -4.957983    0.585544
59
Br 144
Fe                -0.076153    0.017640    0.018160
N                -0.334121   -0.158691    2.124443
C                -1.524552   -0.435977    2.675105
C                -1.659480   -0.624570    4.049957
C                -0.534082   -0.492115    4.854750
C                 0.695700   -0.202247    4.275262
C                 0.767536   -0.058879    2.890942
H                 1.580016   -0.121565    4.890706
H                -0.613158   -0.617263    5.927758
H                -2.627724   -0.837117    4.481932
C                -1.674754   -1.566929   -2.026083
Br                 0.914938   -3.271560    2.076973
Br                 2.945451   -0.164513   -1.785273
Br                 1.035746    3.258258    1.029270
Br                -3.525015    1.661766   -1.574231
N                 1.968777    0.002001    0.812937
C                -2.682161   -0.473413    1.756878
N                -0.732310   -2.356956    0.022355
N                -0.933690   -0.462521   -1.862763
C                 3.086848    0.079722    0.104037
C                -1.753166   -2.469487   -0.859479
N                 0.234154    1.828887   -1.221257
C                 4.343144    0.311210    0.658959
H                 5.222732    0.368226    0.032965
C                 2.044409    0.117460    2.162854
N                -2.557277    0.273945    0.638012
C                -0.667627   -3.244558    1.000691
C                -0.012472    1.636319   -2.542185
C                 4.413786    0.462648    2.036948
H                 5.367286    0.654030    2.514181
C                -0.745292    0.395760   -2.879724
C                -2.780821   -3.390928   -0.697288
H                -3.604069   -3.427448   -1.397482
C                -2.068226   -0.992190   -4.315671
H                -2.511410   -1.201624   -5.281636
C                -4.903122   -1.130321    1.156016
H                -5.805206   -1.702405    1.336867
C                -3.831845   -1.201780    2.043387
H                -3.885645   -1.823431    2.926663
C                 0.374747    2.568277   -3.496802
H                 0.192456    2.394454   -4.547548
C                 0.807356    2.963513   -0.844447
C                -1.290334    0.146043   -4.138390
H                -1.141664    0.834430   -4.957912
C                -2.277566   -1.858450   -3.248289
H                -2.867463   -2.756323   -3.371363
C                -3.616957    0.392617   -0.141208
C                 1.224970    3.955379   -1.729357
H                 1.693765    4.859247   -1.365889
C                 3.254576    0.356224    2.801667
H                 3.303506    0.465422    3.875502
C                 1.012675    3.735020   -3.082984
H                 1.330194    4.472367   -3.810306
C                -4.815777   -0.295971    0.049734
H                -5.642321   -0.173732   -0.636654
C                -1.647263   -4.205589    1.254949
H                -1.548786   -4.890583    2.085757
C                -2.737401   -4.251581    0.397057
H                -3.533261   -4.966898    0.565791
59
Br 145
Fe                -0.095229    0.014148    0.024186
N                -0.338990   -0.153513    2.131496
C                -1.527856   -0.430895    2.685288
C                -1.659424   -0.615038    4.061043
C                -0.531914   -0.478693    4.862390
C                 0.696460   -0.190152    4.279055
C                 0.764669   -0.051275    2.894094
H                 1.582272   -0.107210    4.892091
H                -0.608206   -0.600497    5.935986
H                -2.626090   -0.827701    4.496463
C                -1.668345   -1.575135   -2.034881
Br                 0.888364   -3.268683    2.093969
Br                 2.923154   -0.179306   -1.790169
Br                 1.000553    3.257658    1.040492
Br                -3.525214    1.637797   -1.579989
N                 1.956444    0.001381    0.811128
C                -2.685833   -0.473613    1.767613
N                -0.743173   -2.359068    0.024216
N                -0.930140   -0.469511   -1.867291
C                 3.071810    0.073790    0.097545
C                -1.755422   -2.475649   -0.867128
N                 0.221751    1.825926   -1.216055
C                 4.331036    0.304538    0.646329
H                 5.208077    0.357094    0.016381
C                 2.038546    0.121163    2.160298
N                -2.557936    0.262016    0.640840
C                -0.684935   -3.245591    1.004047
C                -0.011991    1.632362   -2.539141
C                 4.408042    0.460494    2.023456
H                 5.364057    0.651046    2.495967
C                -0.737632    0.389445   -2.882648
C                -2.782708   -3.398801   -0.712416
H                -3.599540   -3.438278   -1.419950
C                -2.046867   -1.002196   -4.327444
H                -2.482936   -1.212814   -5.296388
C                -4.909307   -1.127863    1.172956
H                -5.813418   -1.694961    1.359249
C                -3.838128   -1.194906    2.060845
H                -3.894382   -1.807686    2.950130
C                 0.381120    2.564957   -3.490684
H                 0.209032    2.389804   -4.542941
C                 0.789026    2.962013   -0.834902
C                -1.273621    0.138441   -4.144886
H                -1.121922    0.827759   -4.963092
C                -2.261562   -1.868735   -3.261338
H                -2.848880   -2.767755   -3.388248
C                -3.618277    0.379143   -0.138267
C                 1.212027    3.954734   -1.716338
H                 1.675459    4.859783   -1.348941
C                 3.251842    0.359110    2.793395
H                 3.305325    0.471146    3.866733
C                 1.012098    3.733626   -3.071696
H                 1.334148    4.471620   -3.796370
C                -4.819495   -0.303229    0.059699
H                -5.646172   -0.183305   -0.626922
C                -1.664619   -4.208504    1.250765
H                -1.571894   -4.892458    2.083083
C                -2.747293   -4.257653    0.383671
H                -3.543141   -4.974364    0.546446
59
Br 146
Fe                -0.117792    0.019798    0.032186
N                -0.345448   -0.149287    2.138923
C                -1.532222   -0.426826    2.696540
C                -1.659227   -0.607145    4.073231
C                -0.528894   -0.467003    4.870149
C                 0.697636   -0.179466    4.282155
C                 0.761002   -0.044726    2.896604
H                 1.585411   -0.094161    4.892095
H                -0.601526   -0.585765    5.944340
H                -2.623800   -0.820187    4.513049
C                -1.651803   -1.586101   -2.043607
Br                 0.861536   -3.267856    2.117164
Br                 2.887285   -0.194760   -1.799322
Br                 0.956697    3.261928    1.053313
Br                -3.521701    1.609112   -1.588663
N                 1.939378    0.002401    0.807161
C                -2.690605   -0.473737    1.779544
N                -0.748421   -2.363460    0.028040
N                -0.918885   -0.477700   -1.871260
C                 3.050481    0.065691    0.086357
C                -1.750699   -2.483057   -0.873902
N                 0.205351    1.827800   -1.210134
C                 4.314688    0.289780    0.626463
H                 5.188045    0.334935   -0.009157
C                 2.031068    0.123284    2.155512
N                -2.557586    0.247285    0.643229
C                -0.700744   -3.247017    1.011011
C                -0.012000    1.631253   -2.535498
C                 4.401495    0.448048    2.002805
H                 5.361794    0.633164    2.468741
C                -0.724255    0.382459   -2.885229
C                -2.780413   -3.404891   -0.726718
H                -3.589886   -3.446216   -1.442597
C                -2.012710   -1.017794   -4.340272
H                -2.439391   -1.231415   -5.312734
C                -4.918528   -1.120062    1.192609
H                -5.826319   -1.678915    1.385720
C                -3.847507   -1.183812    2.080968
H                -3.907963   -1.785316    2.977617
C                 0.385497    2.565414   -3.483604
H                 0.226730    2.387696   -4.537543
C                 0.763221    2.966813   -0.824031
C                -1.248346    0.127942   -4.151609
H                -1.095243    0.818789   -4.968286
C                -2.232167   -1.884314   -3.275214
H                -2.814493   -2.786023   -3.405971
C                -3.618459    0.364269   -0.135917
C                 1.189501    3.961481   -1.701656
H                 1.644393    4.869193   -1.330170
C                 3.249751    0.354829    2.780539
H                 3.310791    0.467082    3.853468
C                 1.004379    3.738484   -3.058825
H                 1.329491    4.477965   -3.780614
C                -4.823934   -0.307978    0.070705
H                -5.650484   -0.189314   -0.616268
C                -1.683287   -4.208775    1.250663
H                -1.599594   -4.890162    2.086038
C                -2.757136   -4.259895    0.372740
H                -3.555202   -4.975434    0.529770
59
Br 147
Fe                 8.623944   11.222665    5.792432
N                 9.324494   11.415494    7.784367
C                10.501016   10.842979    8.095866
C                11.006658   10.903037    9.393009
C                10.250179   11.530385   10.376553
C                 9.018597   12.086398   10.050007
C                 8.588096   12.021684    8.725667
H                 8.420283   12.586314   10.799225
H                10.617541   11.580258   11.394300
H                11.953337   10.446884    9.644719
C                 7.109283   11.601196    3.230003
Br                11.602047   13.087802    5.282210
Br                 6.386731   14.450520    4.761193
Br                 8.423876    8.293319    8.553341
Br                 9.777142    8.953379    3.356871
N                 7.317159   13.001932    6.954333
C                11.149716   10.082184    7.004741
N                 9.294211   12.270808    3.959878
N                 6.946074   11.167524    4.492287
C                 6.286157   13.708708    6.523853
C                 8.449073   12.140541    2.906616
N                 6.863046    9.808656    6.809596
C                 5.160897   14.006370    7.293894
H                 4.337222   14.569387    6.877125
C                 7.335915   12.654532    8.261885
N                10.409827    9.938980    5.876708
C                10.480718   12.825405    3.756672
C                 5.690802   10.277359    6.322102
C                 5.149684   13.562526    8.609017
H                 4.289525   13.751151    9.240069
C                 5.742259   10.775718    4.931795
C                 8.822820   12.525892    1.625360
H                 8.149939   12.400508    0.789234
C                 4.789822   11.207842    2.778871
H                 3.943526   11.218140    2.102907
C                12.916804    8.769782    6.055447
H                13.901286    8.322453    6.120494
C                12.412206    9.514350    7.119032
H                13.001943    9.647512    8.014570
C                 4.515931   10.263613    7.064964
H                 3.604079   10.683294    6.662790
C                 6.841004    9.210675    7.988741
C                 4.626331   10.796265    4.096687
H                 3.661547   10.468802    4.458932
C                 6.042652   11.613270    2.332996
H                 6.170973   11.959220    1.317465
C                10.894078    9.202061    4.887052
C                 5.718920    9.146933    8.816059
H                 5.769360    8.663491    9.781886
C                 6.266683   12.901937    9.115314
H                 6.295611   12.573624   10.145368
C                 4.543315    9.715089    8.345097
H                 3.651087    9.708491    8.959418
C                12.145994    8.592013    4.914582
H                12.494267    8.003614    4.077135
C                10.939202   13.244101    2.509449
H                11.919807   13.685926    2.399530
C                10.088142   13.073051    1.426396
H                10.403698   13.374352    0.434789
59
Br 148
Fe                 8.624714   11.223484    5.791551
N                 9.341821   11.411411    7.777700
C                10.517728   10.834474    8.082321
C                11.031034   10.892968    9.376469
C                10.282662   11.523846   10.364037
C                 9.050934   12.083792   10.044724
C                 8.612283   12.019546    8.723004
H                 8.458819   12.585660   10.797538
H                10.656314   11.573025   11.379525
H                11.977371   10.433230    9.622870
C                 7.129102   11.603800    3.217331
Br                11.605809   13.094174    5.302342
Br                 6.386721   14.439663    4.765473
Br                 8.421691    8.302855    8.551802
Br                 9.756087    8.951820    3.347942
N                 7.330284   12.995431    6.956562
C                11.156212   10.071035    6.987241
N                 9.307296   12.276566    3.963400
N                 6.959561   11.166170    4.477249
C                 6.297829   13.703419    6.530943
C                 8.469283   12.147980    2.904282
N                 6.867185    9.811691    6.795892
C                 5.179010   14.006533    7.308185
H                 4.353706   14.570045    6.895343
C                 7.358139   12.653560    8.265694
N                10.408503    9.931959    5.863874
C                10.493865   12.834180    3.769288
C                 5.695729   10.274003    6.299854
C                 5.176236   13.567552    8.624943
H                 4.321176   13.760559    9.261565
C                 5.753997   10.771621    4.909439
C                 8.849790   12.538968    1.626740
H                 8.182064   12.415282    0.786247
C                 4.813449   11.204882    2.751666
H                 3.971207   11.214188    2.070626
C                12.911047    8.750245    6.026975
H                13.893642    8.297942    6.085892
C                12.416566    9.496962    7.093816
H                13.012364    9.627076    7.985808
C                 4.516197   10.255869    7.035118
H                 3.605019   10.670448    6.626202
C                 6.839877    9.214440    7.975537
C                 4.642973   10.790571    4.067739
H                 3.676689   10.460531    4.423612
C                 6.067760   11.615069    2.314126
H                 6.201106   11.963753    1.300153
C                10.883458    9.193401    4.871150
C                 5.712655    9.146985    8.795498
H                 5.758866    8.664853    9.762188
C                 6.295550   12.906590    9.125660
H                 6.331354   12.582666   10.156882
C                 4.537709    9.709496    8.316299
H                 3.641555    9.699751    8.924836
C                12.132469    8.577012    4.890717
H                12.472606    7.987347    4.050808
C                10.959233   13.258050    2.526299
H                11.939671   13.702052    2.423961
C                10.115131   13.089453    1.437439
H                10.436116   13.395116    0.448915
59
Br 149
Fe                 8.609179   11.227037    5.802213
N                 9.342856   11.418659    7.782211
C                10.519889   10.841824    8.081582
C                11.041610   10.905535    9.372059
C                10.300588   11.542475   10.361359
C                 9.067354   12.102266   10.047627
C                 8.619638   12.031518    8.729216
H                 8.481087   12.608371   10.802153
H                10.681147   11.596353   11.374040
H                11.988950   10.445730    9.614443
C                 7.130672   11.594000    3.215290
Br                11.586000   13.110822    5.326869
Br                 6.361176   14.419727    4.769336
Br                 8.411915    8.325319    8.574987
Br                 9.724394    8.947767    3.358849
N                 7.322914   12.992128    6.964256
C                11.149814   10.073592    6.985145
N                 9.299708   12.280210    3.974798
N                 6.956441   11.156489    4.474462
C                 6.287526   13.697833    6.541267
C                 8.469271   12.146311    2.910398
N                 6.859005    9.814408    6.799813
C                 5.175979   14.009241    7.325617
H                 4.347855   14.570169    6.914925
C                 7.362095   12.662529    8.276565
N                10.394500    9.932999    5.867111
C                10.484534   12.843691    3.787381
C                 5.686983   10.263949    6.292898
C                 5.184114   13.582190    8.646221
H                 4.334989   13.782173    9.288597
C                 5.750663   10.756135    4.900664
C                 8.855240   12.538861    1.634989
H                 8.193084   12.411234    0.790690
C                 4.820470   11.179387    2.736496
H                 3.982306   11.182157    2.050373
C                12.895750    8.746046    6.017996
H                13.877654    8.291644    6.072098
C                12.409550    9.497008    7.085660
H                13.011170    9.628572    7.973548
C                 4.502450   10.239273    7.019868
H                 3.590664   10.643632    6.602198
C                 6.828034    9.222368    7.982223
C                 4.644593   10.766284    4.052212
H                 3.678089   10.431235    4.402768
C                 6.074676   11.597435    2.305875
H                 6.211839   11.945746    1.292259
C                10.861955    9.190740    4.873774
C                 5.695516    9.149729    8.794385
H                 5.738829    8.672817    9.763796
C                 6.307153   12.924671    9.143139
H                 6.351683   12.610773   10.177110
C                 4.519367    9.699928    8.304096
H                 3.618981    9.685630    8.906265
C                12.109682    8.571518    4.887126
H                12.443093    7.978792    4.046667
C                10.955394   13.269102    2.546929
H                11.934231   13.717890    2.450326
C                10.118779   13.095873    1.453033
H                10.444179   13.402784    0.466341
59
Br 150
Fe                 8.587851   11.234627    5.817104
N                 9.339549   11.436870    7.791877
C                10.516688   10.854452    8.082254
C                11.057556   10.929915    9.363850
C                10.338361   11.589233   10.354535
C                 9.108384   12.159763   10.049935
C                 8.638597   12.073656    8.739440
H                 8.542260   12.685797   10.805929
H                10.734438   11.653936   11.360610
H                12.003864   10.464480    9.599009
C                 7.128062   11.583624    3.218978
Br                11.553557   13.135109    5.369557
Br                 6.322160   14.390831    4.763706
Br                 8.411441    8.359710    8.610775
Br                 9.671630    8.943725    3.374327
N                 7.314960   13.003282    6.974578
C                11.129621   10.071429    6.986484
N                 9.283602   12.291744    3.998258
N                 6.945514   11.141924    4.476215
C                 6.287131   13.724897    6.558648
C                 8.462307   12.153756    2.927494
N                 6.847367    9.804523    6.804088
C                 5.211016   14.099018    7.364921
H                 4.388442   14.671731    6.959371
C                 7.384885   12.719210    8.296825
N                10.365739    9.932385    5.874245
C                10.465009   12.865974    3.821406
C                 5.669541   10.206588    6.270169
C                 5.248332   13.721150    8.699733
H                 4.427899   13.973222    9.360804
C                 5.743149   10.713764    4.883912
C                 8.854164   12.555049    1.656416
H                 8.199955   12.424775    0.806445
C                 4.832899   11.127156    2.708475
H                 4.003924   11.115738    2.011340
C                12.854761    8.718480    6.016231
H                13.831737    8.253214    6.067183
C                12.383816    9.481520    7.082042
H                12.993236    9.611450    7.964793
C                 4.467080   10.113764    6.962252
H                 3.548596   10.478122    6.523313
C                 6.809884    9.196803    7.978755
C                 4.648709   10.704357    4.019339
H                 3.684728   10.346131    4.353010
C                 6.084531   11.570433    2.295942
H                 6.228665   11.922705    1.284718
C                10.819341    9.179947    4.882131
C                 5.659213    9.058997    8.756622
H                 5.698125    8.570725    9.720581
C                 6.366195   13.046844    9.184904
H                 6.434193   12.771978   10.228488
C                 4.472089    9.557736    8.239125
H                 3.555842    9.489453    8.813082
C                12.059851    8.546494    4.891253
H                12.381240    7.945478    4.051992
C                10.941103   13.300303    2.586179
H                11.916861   13.757489    2.498306
C                10.113699   13.124307    1.485740
H                10.443281   13.437992    0.502571
59
Br 151
Fe                 8.572397   11.240613    5.828642
N                 9.340486   11.445064    7.796496
C                10.518557   10.862267    8.081208
C                11.067964   10.942444    9.358842
C                10.356631   11.607991   10.351159
C                 9.125428   12.178984   10.052410
C                 8.646333   12.086712    8.745696
H                 8.565379   12.709406   10.809852
H                10.759760   11.676974   11.354148
H                12.014980   10.476365    9.589875
C                 7.130074   11.575488    3.217641
Br                11.536977   13.148237    5.391209
Br                 6.294065   14.372132    4.770948
Br                 8.399299    8.384479    8.635323
Br                 9.636061    8.931008    3.388892
N                 7.307713   13.002645    6.984224
C                11.122509   10.074372    6.984094
N                 9.277296   12.294754    4.009086
N                 6.942493   11.135133    4.474479
C                 6.275747   13.720365    6.571237
C                 8.462843   12.152469    2.933661
N                 6.838410    9.808911    6.808651
C                 5.206244   14.099885    7.383719
H                 4.379899   14.668919    6.980663
C                 7.388985   12.728982    8.308315
N                10.350038    9.931910    5.878228
C                10.457246   12.873726    3.837978
C                 5.661079   10.198040    6.263665
C                 5.254732   13.731919    8.720877
H                 4.439512   13.988238    9.386748
C                 5.740488   10.699942    4.875731
C                 8.859688   12.555092    1.664499
H                 8.210657   12.421540    0.811089
C                 4.841486   11.101679    2.693522
H                 4.017212   11.082698    1.990984
C                12.839542    8.716399    6.006551
H                13.816620    8.250766    6.051921
C                12.376967    9.483865    7.072819
H                12.992960    9.617014    7.950545
C                 4.454338   10.098387    6.947120
H                 3.536154   10.452510    6.499311
C                 6.796799    9.206386    7.986017
C                 4.651798   10.680281    4.003990
H                 3.688212   10.315861    4.332031
C                 6.092529   11.553421    2.288155
H                 6.240531   11.904522    1.277077
C                10.795695    9.174715    4.886240
C                 5.641335    9.062705    8.755641
H                 5.676988    8.579425    9.722244
C                 6.377137   13.062264    9.201896
H                 6.453862   12.795296   10.246933
C                 4.454119    9.548887    8.226775
H                 3.534063    9.475574    8.793991
C                12.035889    8.540467    4.888438
H                12.350339    7.935798    4.049164
C                10.938181   13.309602    2.605147
H                11.912494   13.770811    2.522432
C                10.117489   13.129935    1.500318
H                10.450943   13.444865    0.518855
59
Br 152
Fe                 8.558799   11.252842    5.840394
N                 9.341663   11.455468    7.801430
C                10.520591   10.871884    8.079715
C                11.078363   10.955327    9.353467
C                10.374422   11.625533   10.348111
C                 9.141665   12.196789   10.055984
C                 8.653722   12.100212    8.752906
H                 8.587037   12.729839   10.815582
H                10.784305   11.697401   11.348161
H                12.026032   10.488231    9.579873
C                 7.135085   11.567724    3.215909
Br                11.525762   13.159341    5.409674
Br                 6.264162   14.353177    4.780391
Br                 8.387861    8.410583    8.661173
Br                 9.586549    8.907729    3.412132
N                 7.300142   13.003075    6.995471
C                11.114382   10.078897    6.980771
N                 9.274459   12.297929    4.018277
N                 6.942535   11.130018    4.472839
C                 6.262332   13.714235    6.585191
C                 8.466131   12.151713    2.938754
N                 6.831766    9.814849    6.813907
C                 5.197357   14.094624    7.403139
H                 4.365741   14.657620    7.002452
C                 7.392079   12.737998    8.320924
N                10.330804    9.930945    5.883530
C                10.452928   12.881600    3.852397
C                 5.655607   10.192431    6.258025
C                 5.256787   13.735060    8.742091
H                 4.445188   13.992059    9.412110
C                 5.741172   10.687471    4.867891
C                 8.866990   12.556716    1.671526
H                 8.222571   12.420575    0.815063
C                 4.853780   11.074227    2.678317
H                 4.034544   11.046145    1.970203
C                12.821072    8.715008    5.993736
H                13.798684    8.249809    6.031459
C                12.369512    9.488496    7.060409
H                12.994218    9.626702    7.931235
C                 4.444719   10.088571    6.933320
H                 3.527467   10.433691    6.476681
C                 6.785378    9.218451    7.994307
C                 4.658598   10.655684    3.988819
H                 3.695722   10.284705    4.311552
C                 6.103895   11.534878    2.279831
H                 6.255764   11.883434    1.268444
C                10.765082    9.166045    4.892583
C                 5.625200    9.071021    8.756076
H                 5.657001    8.593166    9.725508
C                 6.385226   13.072828    9.219290
H                 6.470277   12.812358   10.265345
C                 4.438709    9.546312    8.216005
H                 3.514984    9.469785    8.776803
C                12.005304    8.531778    4.885529
H                12.310506    7.921307    4.047023
C                10.937506   13.320250    2.621988
H                11.910165   13.785755    2.544010
C                10.122620   13.137814    1.513358
H                10.458942   13.455180    0.533661
59
Br 153
Fe                 8.559784   11.256148    5.840341
N                 9.358789   11.451817    7.794657
C                10.536473   10.863075    8.065978
C                11.100926   10.943017    9.337020
C                10.405128   11.616011   10.335599
C                 9.173100   12.192445   10.050515
C                 8.677672   12.097888    8.750157
H                 8.624632   12.727042   10.813499
H                10.820592   11.685634   11.333507
H                12.047526   10.471404    9.558456
C                 7.155602   11.572707    3.203936
Br                11.534385   13.161234    5.425052
Br                 6.260993   14.343804    4.788520
Br                 8.381330    8.422957    8.661785
Br                 9.569140    8.901385    3.402810
N                 7.312909   12.999149    6.999749
C                11.120827   10.069141    6.962766
N                 9.289327   12.303135    4.020802
N                 6.956414   11.132054    4.458629
C                 6.272582   13.710099    6.594992
C                 8.487307   12.159315    2.936262
N                 6.834289    9.820425    6.800991
C                 5.213775   14.093050    7.419693
H                 4.379688   14.655630    7.023581
C                 7.414084   12.736999    8.325347
N                10.329797    9.924065    5.870406
C                10.468464   12.887573    3.862428
C                 5.660456   10.192443    6.236005
C                 5.282212   13.736155    8.758877
H                 4.475389   13.994946    9.433953
C                 5.753664   10.686494    4.845921
C                 8.894566   12.568277    1.672281
H                 8.254793   12.434060    0.812055
C                 4.879037   11.073660    2.651426
H                 4.064420   11.044282    1.938044
C                12.818585    8.702312    5.964513
H                13.795446    8.235060    5.995742
C                12.375128    9.475864    7.034470
H                13.005440    9.612328    7.901547
C                 4.445366   10.085283    6.902977
H                 3.530139   10.426234    6.439226
C                 6.781530    9.225025    7.981823
C                 4.676747   10.652466    3.959980
H                 3.712826   10.278471    4.276044
C                 6.130219   11.538989    2.261576
H                 6.287221   11.889763    1.251735
C                10.756494    9.158639    4.876591
C                 5.616392    9.074444    8.735339
H                 5.642965    8.597810    9.705528
C                 6.413487   13.074142    9.229636
H                 6.505444   12.815596   10.275583
C                 4.432148    9.544951    8.186392
H                 3.504718    9.465893    8.740690
C                11.995427    8.521822    4.861388
H                12.294031    7.911374    4.020486
C                10.959373   13.330044    2.635866
H                11.932276   13.796105    2.564509
C                10.150510   13.150739    1.522381
H                10.491801   13.471325    0.545456
59
Br 154
Fe                 8.543225   11.258743    5.852032
N                 9.359401   11.458434    7.798176
C                10.537542   10.868860    8.064396
C                11.109552   10.952770    9.331817
C                10.421369   11.631957   10.331548
C                 9.188727   12.209605   10.051641
C                 8.684740   12.109375    8.755026
H                 8.646206   12.748719   10.815691
H                10.843199   11.705312   11.326517
H                12.056417   10.480098    9.549794
C                 7.156846   11.564639    3.203569
Br                11.519540   13.171226    5.444551
Br                 6.232234   14.325135    4.796591
Br                 8.366160    8.447358    8.685519
Br                 9.543931    8.889997    3.411917
N                 7.305122   12.998074    7.008895
C                11.114338   10.071221    6.959985
N                 9.283118   12.304230    4.031394
N                 6.952381   11.126009    4.457955
C                 6.260657   13.705164    6.607530
C                 8.487307   12.156830    2.942770
N                 6.823314    9.826109    6.806516
C                 5.208526   14.093183    7.438351
H                 4.370552   14.651973    7.045073
C                 7.417697   12.745675    8.335679
N                10.316354    9.922596    5.873062
C                10.460948   12.892611    3.877957
C                 5.650622   10.186144    6.230974
C                 5.288442   13.746146    8.779427
H                 4.487019   14.009082    9.459315
C                 5.749829   10.674710    4.839252
C                 8.898999   12.566873    1.680513
H                 8.263759   12.430045    0.817364
C                 4.886888   11.049966    2.638210
H                 4.077126   11.013310    1.919650
C                12.807725    8.703576    5.955436
H                13.785342    8.237611    5.981894
C                12.369737    9.479464    7.025848
H                13.005205    9.619370    7.888614
C                 4.431695   10.072803    6.889690
H                 3.517254   10.404207    6.417579
C                 6.766322    9.235418    7.989731
C                 4.678809   10.631160    3.946600
H                 3.715132   10.252208    4.257433
C                 6.137551   11.522304    2.255001
H                 6.298663   11.870867    1.245042
C                10.738276    9.154840    4.878970
C                 5.596773    9.079639    8.735279
H                 5.619786    8.607612    9.707807
C                 6.424190   13.088509    9.245531
H                 6.524812   12.837457   10.292499
C                 4.413126    9.538664    8.175601
H                 3.482239    9.455127    8.723415
C                11.977966    8.519468    4.857948
H                12.272132    7.907268    4.016753
C                10.956231   13.336246    2.653527
H                11.927868   13.805617    2.586729
C                10.153406   13.153884    1.536236
H                10.498140   13.475441    0.560840
59
Br 155
Fe                 8.526140   11.259151    5.863813
N                 9.360221   11.464540    7.801480
C                10.538480   10.873525    8.062836
C                11.118393   10.961913    9.326368
C                10.438742   11.648753   10.326760
C                 9.206078   12.228614   10.051760
C                 8.693022   12.121955    8.759213
H                 8.670358   12.773581   10.816444
H                10.867265   11.726323   11.318546
H                12.065206   10.487683    9.541085
C                 7.157496   11.555819    3.203730
Br                11.503388   13.181186    5.465469
Br                 6.204641   14.306341    4.803762
Br                 8.349534    8.472738    8.710684
Br                 9.520890    8.879651    3.419473
N                 7.298359   12.997525    7.017376
C                11.107493   10.071564    6.957618
N                 9.275948   12.305173    4.042957
N                 6.947369   11.119260    4.457781
C                 6.250493   13.701839    6.619485
C                 8.486119   12.155096    2.950357
N                 6.810991    9.831123    6.812535
C                 5.206388   14.097674    7.456700
H                 4.365051   14.653417    7.066279
C                 7.423137   12.756593    8.345399
N                10.303130    9.919993    5.875699
C                10.451824   12.898821    3.894930
C                 5.639625   10.177421    6.225449
C                 5.298584   13.762510    8.799945
H                 4.503718   14.031975    9.484951
C                 5.745336   10.660897    4.832328
C                 8.901357   12.568740    1.690369
H                 8.270322   12.430558    0.824389
C                 4.895337   11.022705    2.624143
H                 4.091112   10.977522    1.899868
C                12.796314    8.702226    5.947584
H                13.774328    8.236874    5.969849
C                12.363578    9.480540    7.018246
H                13.003785    9.623294    7.877031
C                 4.416489   10.055510    6.874644
H                 3.502873   10.375822    6.393408
C                 6.749514    9.244855    7.997975
C                 4.680988   10.606508    3.932312
H                 3.717835   10.221581    4.237307
C                 6.145138   11.503258    2.248279
H                 6.310758   11.848998    1.238089
C                10.720670    9.150171    4.881279
C                 5.575216    9.081984    8.734454
H                 5.594438    8.614514    9.709262
C                 6.438211   13.108177    9.261181
H                 6.548144   12.866116   10.309309
C                 4.392110    9.527390    8.162911
H                 3.457453    9.437634    8.703279
C                11.960688    8.515450    4.855113
H                12.250672    7.901669    4.013621
C                10.950661   13.345889    2.673144
H                11.920564   13.819501    2.611256
C                10.153613   13.161582    1.552118
H                10.501038   13.486039    0.578638
59
Br 156
Fe                 8.508813   11.258290    5.875656
N                 9.361291   11.470491    7.804646
C                10.539459   10.877745    8.061391
C                11.127364   10.970923    9.320889
C                10.456619   11.666152   10.321548
C                 9.224263   12.248717   10.051172
C                 8.702020   12.135233    8.762873
H                 8.695679   12.800201   10.816138
H                10.891916   11.748199   11.310021
H                12.073972   10.494943    9.532539
C                 7.157730   11.546806    3.204373
Br                11.486077   13.191884    5.487216
Br                 6.178238   14.287878    4.810449
Br                 8.332113    8.498764    8.736276
Br                 9.499003    8.870100    3.426539
N                 7.292472   12.997483    7.025331
C                11.100625   10.071151    6.955637
N                 9.268130   12.306203    4.055117
N                 6.941826   11.112075    4.457974
C                 6.241541   13.699435    6.630847
C                 8.484234   12.153694    2.958604
N                 6.797800    9.835818    6.818804
C                 5.205917   14.104162    7.474312
H                 4.361463   14.657134    7.086689
C                 7.429643   12.768719    8.354476
N                10.290231    9.916998    5.878490
C                10.441677   12.905774    3.912679
C                 5.627964   10.167482    6.219810
C                 5.310566   13.781655    8.819681
H                 4.522645   14.058558    9.509724
C                 5.740443   10.646243    4.825483
C                 8.902630   12.571839    1.701084
H                 8.275700   12.432654    0.832317
C                 4.903913   10.994587    2.610112
H                 4.105507   10.940680    1.880019
C                12.784702    8.699541    5.940603
H                13.762883    8.234370    5.959014
C                12.357118    9.480336    7.011398
H                13.001784    9.625529    7.866418
C                 4.400601   10.035578    6.858919
H                 3.487891   10.344012    6.368326
C                 6.731821    9.253687    8.006302
C                 4.683151   10.580750    3.917920
H                 3.720695   10.189443    4.216830
C                 6.152642   11.483826    2.241899
H                 6.322934   11.826934    1.231605
C                10.703549    9.145212    4.883737
C                 5.552764    9.082517    8.733198
H                 5.568128    8.619439    9.710167
C                 6.453772   13.130199    9.276069
H                 6.573181   12.897722   10.325302
C                 4.370248    9.513102    8.149333
H                 3.431795    9.416027    8.681805
C                11.943626    8.510661    4.852796
H                12.229544    7.895369    4.011018
C                10.943708   13.357110    2.693720
H                11.911599   13.835453    2.636872
C                10.152411   13.171092    1.568990
H                10.502209   13.499138    0.597565
59
Br 157
Fe                 8.490799   11.257324    5.888140
N                 9.362204   11.477677    7.808272
C                10.540078   10.882639    8.060303
C                11.137144   10.981841    9.315004
C                10.476909   11.687584   10.315347
C                 9.245441   12.273917   10.049631
C                 8.712685   12.152201    8.766317
H                 8.725494   12.833862   10.814340
H                10.919927   11.775170   11.299909
H                12.083388   10.503782    9.523484
C                 7.157110   11.538538    3.206271
Br                11.466233   13.204865    5.511414
Br                 6.150947   14.269312    4.816651
Br                 8.314553    8.526422    8.763005
Br                 9.475396    8.861185    3.434415
N                 7.287163   12.999583    7.033243
C                11.092456   10.070112    6.954549
N                 9.258984   12.308461    4.068977
N                 6.935180   11.104671    4.459087
C                 6.233932   13.700461    6.642424
C                 8.481380   12.153215    2.968421
N                 6.783318    9.839364    6.825337
C                 5.209283   14.118573    7.492762
H                 4.362205   14.669564    7.108055
C                 7.438601   12.786105    8.363591
N                10.276120    9.913911    5.882103
C                10.429987   12.914317    3.932441
C                 5.615144   10.153328    6.213105
C                 5.328365   13.812416    8.840670
H                 4.549509   14.100614    9.536355
C                 5.734765   10.630051    4.818575
C                 8.903290   12.575582    1.713410
H                 8.280971   12.434829    0.841611
C                 4.912408   10.966839    2.596097
H                 4.120169   10.904575    1.859978
C                12.770360    8.693863    5.935296
H                13.748116    8.227674    5.950259
C                12.348605    9.477956    7.005855
H                12.997705    9.624898    7.857183
C                 4.383098   10.004575    6.839395
H                 3.471219   10.298922    6.338761
C                 6.712686    9.257908    8.013163
C                 4.685171   10.553607    3.902894
H                 3.723760   10.154631    4.194727
C                 6.159780   11.465811    2.236473
H                 6.334956   11.807616    1.226601
C                10.684582    9.139502    4.887272
C                 5.528201    9.070299    8.727096
H                 5.539570    8.608264    9.704613
C                 6.474566   13.162564    9.291660
H                 6.605012   12.942459   10.342202
C                 4.346039    9.482880    8.129893
H                 3.403251    9.372381    8.651996
C                11.923945    8.503656    4.851989
H                12.205301    7.886369    4.010139
C                10.935448   13.369864    2.716434
H                11.901116   13.853273    2.664863
C                10.150411   13.181544    1.587778
H                10.502823   13.512965    0.618443
59
Br 158
Fe                 8.490681   11.255736    5.888178
N                 9.379942   11.472176    7.800830
C                10.555758   10.870655    8.046270
C                11.160865   10.967727    9.297274
C                10.511718   11.679964   10.300322
C                 9.282590   12.273919   10.041201
C                 8.740442   12.152102    8.761801
H                 8.771354   12.838853   10.808095
H                10.961602   11.766700   11.281845
H                12.105282   10.484073    9.501002
C                 7.176244   11.542286    3.195680
Br                11.468276   13.210197    5.531957
Br                 6.146943   14.257848    4.824712
Br                 8.301009    8.543366    8.769461
Br                 9.463702    8.857720    3.421036
N                 7.301879   12.996420    7.036975
C                11.098353   10.056410    6.937042
N                 9.270967   12.314046    4.074087
N                 6.946767   11.104885    4.445857
C                 6.247082   13.698772    6.652586
C                 8.500132   12.161603    2.968465
N                 6.780706    9.843504    6.813702
C                 5.232511   14.125385    7.510779
H                 4.383479   14.676979    7.131286
C                 7.465743   12.789941    8.367157
N                10.276006    9.904277    5.868553
C                10.441113   12.923415    3.946483
C                 5.616310   10.147818    6.189077
C                 5.364047   13.826923    8.859194
H                 4.593321   14.122096    9.560981
C                 5.745653   10.624668    4.795412
C                 8.927822   12.590765    1.717639
H                 8.310680   12.452503    0.841774
C                 4.939067   10.960859    2.567114
H                 4.152986   10.895800    1.824665
C                12.767900    8.677362    5.907662
H                13.744488    8.208588    5.917126
C                12.353175    9.460672    6.981415
H                13.006886    9.604723    7.829675
C                 4.379165    9.990161    6.803023
H                 3.470107   10.276747    6.292862
C                 6.702227    9.262695    8.001563
C                 4.703821   10.543955    3.871239
H                 3.742218   10.139541    4.154657
C                 6.186559   11.467204    2.218297
H                 6.367727   11.811829    1.210470
C                10.678309    9.130873    4.870364
C                 5.511825    9.066947    8.703389
H                 5.516687    8.606047    9.681491
C                 6.512350   13.175473    9.302396
H                 6.652333   12.961001   10.352842
C                 4.332735    9.469530    8.093605
H                 3.385479    9.352161    8.606031
C                11.915889    8.491870    4.828027
H                12.191727    7.875788    3.983476
C                10.952192   13.385707    2.735359
H                11.916862   13.871861    2.691406
C                10.173924   13.200577    1.601535
H                10.530671   13.537432    0.635664
59
Br 159
Fe                 0.124706    0.036634   -0.026142
N                 0.113183    0.032593    2.099423
C                -1.046236    0.123282    2.765090
C                -1.083256    0.074789    4.159006
C                 0.112428   -0.067894    4.851464
C                 1.307915   -0.178983    4.149217
C                 1.272600   -0.136829    2.757665
H                 2.238292   -0.318344    4.680782
H                 0.113840   -0.100066    5.934181
H                -2.019156    0.168414    4.691788
C                -1.476107   -1.188034   -2.279195
Br                 0.147966   -3.233772    2.174393
Br                 2.813531   -1.080652   -2.065607
Br                 1.769890    2.979884    1.187312
Br                -2.850216    2.074651   -1.663272
N                 2.209835   -0.496944    0.582524
C                -2.259306    0.311514    1.940125
N                -0.986679   -2.088172   -0.110050
N                -0.572081   -0.236522   -2.009799
C                 3.222167   -0.776588   -0.225554
C                -1.858943   -2.059096   -1.147494
N                 0.910826    1.789793   -1.178391
C                 4.546233   -0.888618    0.192948
H                 5.332713   -1.114370   -0.513666
C                 2.462056   -0.354778    1.906989
N                -2.051009    0.794491    0.690994
C                -1.212791   -2.966401    0.855010
C                 0.750893    1.685672   -2.521204
C                 4.805861   -0.705093    1.544125
H                 5.820448   -0.774711    1.917384
C                -0.150721    0.603519   -2.970499
C                -3.023686   -2.817756   -1.160652
H                -3.721348   -2.743275   -1.983175
C                -1.536438   -0.511124   -4.574635
H                -1.910357   -0.622359   -5.585135
C                -4.631889    0.293107    1.612175
H                -5.634919    0.069456    1.955139
C                -3.532088    0.033459    2.425877
H                -3.666327   -0.390323    3.411356
C                 1.376480    2.561707   -3.400461
H                 1.256990    2.455315   -4.469032
C                 1.647752    2.787015   -0.709091
C                -0.609909    0.483402   -4.279880
H                -0.276918    1.160424   -5.053318
C                -1.986756   -1.354370   -3.566742
H                -2.701346   -2.136337   -3.782100
C                -3.115872    1.118237   -0.026171
C                 2.310767    3.712914   -1.511871
H                 2.903295    4.502756   -1.071478
C                 3.751978   -0.445956    2.416391
H                 3.942314   -0.313977    3.471842
C                 2.174746    3.579845   -2.886519
H                 2.677862    4.270299   -3.552621
C                -4.432089    0.875049    0.368786
H                -5.260051    1.143558   -0.272674
C                -2.351774   -3.768957    0.935344
H                -2.488863   -4.452910    1.761447
C                -3.284892   -3.663508   -0.085760
H                -4.192973   -4.253632   -0.058370
59
Br 160
Fe                 0.110186    0.029976   -0.023518
N                 0.113520    0.039329    2.101963
C                -1.041776    0.139548    2.773536
C                -1.070737    0.102700    4.168028
C                 0.128111   -0.041116    4.854591
C                 1.318880   -0.163881    4.146282
C                 1.275863   -0.130806    2.754712
H                 2.251442   -0.304215    4.673690
H                 0.135670   -0.065150    5.937493
H                -2.002777    0.205418    4.705804
C                -1.465394   -1.198062   -2.291538
Br                 0.114552   -3.222287    2.189547
Br                 2.795281   -1.097177   -2.072938
Br                 1.735128    2.982515    1.203017
Br                -2.869794    2.041604   -1.668060
N                 2.201298   -0.503287    0.576143
C                -2.259638    0.323620    1.954455
N                -0.996861   -2.090357   -0.113722
N                -0.568774   -0.241938   -2.013910
C                 3.209769   -0.788323   -0.235026
C                -1.855202   -2.070472   -1.163121
N                 0.900075    1.789409   -1.169368
C                 4.535286   -0.902850    0.178276
H                 5.318038   -1.133226   -0.530973
C                 2.460094   -0.356740    1.898925
N                -2.058410    0.789417    0.697521
C                -1.229476   -2.967827    0.850675
C                 0.750600    1.685818   -2.513330
C                 4.801410   -0.715606    1.527582
H                 5.817363   -0.787129    1.896754
C                -0.144326    0.601436   -2.970246
C                -3.013502   -2.838644   -1.190051
H                -3.700595   -2.772055   -2.022049
C                -1.510950   -0.518892   -4.586720
H                -1.876130   -0.630985   -5.600321
C                -4.634827    0.312557    1.644063
H                -5.636312    0.098490    1.997467
C                -3.530250    0.058093    2.452855
H                -3.659549   -0.352165    3.444674
C                 1.380687    2.563863   -3.387486
H                 1.269785    2.457491   -4.456985
C                 1.630293    2.788675   -0.694156
C                -0.593140    0.481083   -4.283130
H                -0.258337    1.161435   -5.052848
C                -1.963811   -1.366453   -3.583685
H                -2.671636   -2.152503   -3.806202
C                -3.127148    1.108544   -0.016234
C                 2.297180    3.716642   -1.491309
H                 2.883974    4.507964   -1.045923
C                 3.752014   -0.449940    2.403124
H                 3.947443   -0.314452    3.457172
C                 2.172414    3.583747   -2.867047
H                 2.678971    4.275753   -3.528920
C                -4.441502    0.876993    0.391659
H                -5.272901    1.141070   -0.247176
C                -2.363247   -3.778930    0.917500
H                -2.506339   -4.461647    1.743590
C                -3.282892   -3.683671   -0.116658
H                -4.186525   -4.280978   -0.100227
59
Br 161
Fe                 0.095687    0.022272   -0.021146
N                 0.113984    0.044701    2.104059
C                -1.037086    0.154584    2.781501
C                -1.057925    0.128894    4.176416
C                 0.143953   -0.016904    4.857070
C                 1.329878   -0.151304    4.142788
C                 1.279168   -0.126430    2.751318
H                 2.264581   -0.293125    4.665938
H                 0.157640   -0.033336    5.940053
H                -1.985945    0.241018    4.719157
C                -1.454221   -1.209150   -2.304088
Br                 0.080308   -3.211972    2.203985
Br                 2.777934   -1.115526   -2.080169
Br                 1.698583    2.984260    1.219110
Br                -2.888089    2.008810   -1.672520
N                 2.193061   -0.510783    0.569529
C                -2.259613    0.335697    1.968501
N                -1.007142   -2.093584   -0.117802
N                -0.565444   -0.248189   -2.018126
C                 3.197960   -0.800397   -0.244611
C                -1.851452   -2.082489   -1.178836
N                 0.888639    1.788378   -1.160075
C                 4.525070   -0.915603    0.163469
H                 5.304318   -1.149973   -0.548319
C                 2.458330   -0.359217    1.890514
N                -2.065255    0.784077    0.704030
C                -1.246772   -2.969840    0.846159
C                 0.749942    1.685370   -2.505175
C                 4.797562   -0.723590    1.510740
H                 5.814994   -0.795410    1.875767
C                -0.137578    0.598360   -2.970019
C                -3.003765   -2.859116   -1.218944
H                -3.680118   -2.800098   -2.060226
C                -1.483792   -0.528423   -4.599084
H                -1.839524   -0.641769   -5.615905
C                -4.637303    0.335284    1.676047
H                -5.637316    0.132198    2.039914
C                -3.528138    0.084350    2.479566
H                -3.652780   -0.312301    3.477472
C                 1.383962    2.566048   -3.373945
H                 1.281915    2.459825   -4.444336
C                 1.611231    2.790136   -0.678736
C                -0.575160    0.477220   -4.286568
H                -0.238219    1.160585   -5.052668
C                -1.939653   -1.380019   -3.600896
H                -2.640431   -2.170265   -3.830574
C                -3.137597    1.100015   -0.006002
C                 2.281236    3.720897   -1.469993
H                 2.861470    4.514137   -1.019455
C                 3.752386   -0.452440    2.389475
H                 3.952803   -0.312568    3.441987
C                 2.168111    3.588276   -2.846766
H                 2.677593    4.282372   -3.504197
C                -4.450131    0.881984    0.414923
H                -5.284791    1.142787   -0.220986
C                -2.375799   -3.788465    0.900071
H                -2.525409   -4.469513    1.726376
C                -3.281870   -3.702832   -0.146769
H                -4.181407   -4.306477   -0.140784
59
Br 162
Fe                 0.080522    0.014135   -0.018568
N                 0.113775    0.049203    2.106398
C                -1.032741    0.169805    2.789822
C                -1.045179    0.155396    4.185038
C                 0.159611    0.006436    4.859643
C                 1.340368   -0.140387    4.139321
C                 1.281766   -0.123372    2.748053
H                 2.277174   -0.284373    4.658046
H                 0.179583   -0.002481    5.942615
H                -1.968844    0.277990    4.732824
C                -1.442848   -1.221027   -2.316767
Br                 0.045035   -3.202095    2.218344
Br                 2.760294   -1.136251   -2.086830
Br                 1.665204    2.984875    1.234962
Br                -2.906262    1.975609   -1.676773
N                 2.184127   -0.519788    0.563207
C                -2.259804    0.349478    1.983216
N                -1.017671   -2.097771   -0.122185
N                -0.562635   -0.254780   -2.022167
C                 3.185617   -0.813589   -0.253806
C                -1.847112   -2.096013   -1.195151
N                 0.877111    1.787048   -1.150515
C                 4.514429   -0.928214    0.148990
H                 5.290301   -1.166217   -0.565271
C                 2.455853   -0.362656    1.882272
N                -2.072165    0.779285    0.711127
C                -1.263774   -2.973617    0.840703
C                 0.748439    1.684908   -2.496660
C                 4.793259   -0.730565    1.494056
H                 5.812259   -0.801530    1.854859
C                -0.131339    0.595084   -2.969446
C                -2.992095   -2.882660   -1.249369
H                -3.657117   -2.831733   -2.100110
C                -1.455970   -0.538567   -4.611411
H                -1.801775   -0.653273   -5.631504
C                -4.639929    0.364312    1.709706
H                -5.638515    0.174495    2.084467
C                -3.526273    0.114960    2.507380
H                -3.646445   -0.267423    3.511357
C                 1.385468    2.568689   -3.360201
H                 1.291695    2.462886   -4.431372
C                 1.592282    2.791270   -0.663408
C                -0.557134    0.472997   -4.289743
H                -0.218034    1.159331   -5.052210
C                -1.914713   -1.394432   -3.618282
H                -2.607830   -2.189163   -3.855427
C                -3.147878    1.093551    0.005218
C                 2.264291    3.725385   -1.449020
H                 2.838012    4.520561   -0.993586
C                 3.752151   -0.454550    2.375919
H                 3.957525   -0.309567    3.426757
C                 2.161815    3.593503   -2.826670
H                 2.673365    4.290112   -3.479829
C                -4.458614    0.892145    0.439801
H                -5.296309    1.150992   -0.192893
C                -2.386592   -3.801521    0.880571
H                -2.542261   -4.481622    1.706527
C                -3.278293   -3.726213   -0.179242
H                -4.172610   -4.337564   -0.184560
59
Br 163
Fe                 0.064409    0.006866   -0.015361
N                 0.112475    0.053303    2.109188
C                -1.029466    0.184490    2.798392
C                -1.033697    0.180716    4.193745
C                 0.173867    0.028272    4.862437
C                 1.349470   -0.130512    4.136313
C                 1.283183   -0.120687    2.745312
H                 2.288290   -0.276844    4.650672
H                 0.199992    0.026312    5.945312
H                -1.953028    0.313469    4.746341
C                -1.432622   -1.231249   -2.328187
Br                 0.010844   -3.192740    2.231654
Br                 2.742535   -1.157997   -2.092405
Br                 1.641089    2.985768    1.248948
Br                -2.925184    1.941815   -1.680475
N                 2.174343   -0.529063    0.557659
C                -2.260718    0.363001    1.997882
N                -1.028190   -2.101575   -0.126271
N                -0.560111   -0.260399   -2.025489
C                 3.172709   -0.826430   -0.262048
C                -1.843179   -2.108528   -1.210462
N                 0.867685    1.786053   -1.141268
C                 4.503338   -0.938878    0.135497
H                 5.276088   -1.179932   -0.581118
C                 2.452368   -0.365767    1.874705
N                -2.079491    0.774619    0.718645
C                -1.279751   -2.977934    0.834919
C                 0.747563    1.684597   -2.488292
C                 4.788308   -0.734730    1.478214
H                 5.808954   -0.803460    1.834780
C                -0.125817    0.592811   -2.968227
C                -2.980233   -2.905619   -1.278542
H                -3.634406   -2.862271   -2.138005
C                -1.431083   -0.546112   -4.622072
H                -1.768010   -0.661521   -5.645056
C                -4.642864    0.391743    1.741828
H                -5.639914    0.214536    2.126694
C                -3.525015    0.144543    2.534181
H                -3.640796   -0.223903    3.543837
C                 1.387733    2.570362   -3.347620
H                 1.300995    2.464653   -4.419362
C                 1.577686    2.791816   -0.649730
C                -0.541201    0.470569   -4.291840
H                -0.200364    1.159901   -5.050793
C                -1.892177   -1.406339   -3.633895
H                -2.578193   -2.205013   -3.878151
C                -3.158434    1.086506    0.016331
C                 2.251818    3.728220   -1.430872
H                 2.820729    4.524598   -0.971523
C                 3.750965   -0.454764    2.363083
H                 3.961082   -0.303993    3.412144
C                 2.158059    3.597004   -2.809134
H                 2.671700    4.295297   -3.458851
C                -4.467233    0.900817    0.463592
H                -5.307751    1.157133   -0.166363
C                -2.395484   -3.815882    0.860702
H                -2.556301   -4.495993    1.685655
C                -3.273247   -3.750331   -0.211231
H                -4.161750   -4.369898   -0.227800
59
Br 164
Fe                 0.047636    0.000149   -0.011680
N                 0.110640    0.057064    2.112214
C                -1.026844    0.198302    2.806884
C                -1.023238    0.204098    4.202222
C                 0.186948    0.047962    4.865213
C                 1.357549   -0.121920    4.133605
C                 1.283919   -0.118405    2.742916
H                 2.298263   -0.270724    4.643737
H                 0.218980    0.052139    5.947922
H                -1.938375    0.346282    4.759342
C                -1.423468   -1.240416   -2.338317
Br                -0.022172   -3.184050    2.244240
Br                 2.725077   -1.179707   -2.097321
Br                 1.621196    2.987351    1.261650
Br                -2.942608    1.910607   -1.682907
N                 2.164185   -0.538259    0.552605
C                -2.261862    0.376137    2.012020
N                -1.038644   -2.105214   -0.129829
N                -0.557931   -0.265498   -2.028128
C                 3.159678   -0.838543   -0.269679
C                -1.839687   -2.120308   -1.224519
N                 0.859254    1.785228   -1.132347
C                 4.492198   -0.947666    0.122638
H                 5.262035   -1.191216   -0.596262
C                 2.448363   -0.368510    1.867573
N                -2.086427    0.770694    0.726373
C                -1.294837   -2.982685    0.829303
C                 0.746975    1.684108   -2.480124
C                 4.783111   -0.736604    1.462922
H                 5.805444   -0.802154    1.815240
C                -0.120960    0.590917   -2.966526
C                -2.968457   -2.927918   -1.305968
H                -3.612289   -2.891614   -2.173457
C                -1.408697   -0.552218   -4.631244
H                -1.737611   -0.667962   -5.656798
C                -4.645594    0.418186    1.771484
H                -5.641161    0.252916    2.165373
C                -3.524065    0.172901    2.559129
H                -3.635847   -0.182506    3.573865
C                 1.390569    2.570976   -3.335905
H                 1.310274    2.464964   -4.408087
C                 1.565280    2.792094   -0.637209
C                -0.527033    0.468952   -4.293089
H                -0.184766    1.161210   -5.048697
C                -1.871762   -1.416696   -3.647782
H                -2.551141   -2.218914   -3.898716
C                -3.168204    1.080369    0.027118
C                 2.241824    3.729960   -1.414624
H                 2.806841    4.527210   -0.952000
C                 3.749278   -0.453502    2.350719
H                 3.963906   -0.296634    3.397952
C                 2.155925    3.599042   -2.793337
H                 2.671847    4.298359   -3.440143
C                -4.475103    0.909580    0.485751
H                -5.318072    1.163546   -0.141861
C                -2.402906   -3.831003    0.841297
H                -2.568099   -4.511764    1.664838
C                -3.267228   -3.774653   -0.241917
H                -4.149539   -4.402616   -0.269452
59
Br 165
Fe                 0.030211   -0.006426   -0.007630
N                 0.108358    0.060489    2.115397
C                -1.024680    0.211596    2.815361
C                -1.013438    0.225924    4.210565
C                 0.199247    0.065582    4.867939
C                 1.364883   -0.114846    4.131014
C                 1.284084   -0.116835    2.740674
H                 2.307392   -0.266430    4.636967
H                 0.237060    0.075122    5.950426
H                -1.924407    0.377147    4.772063
C                -1.414630   -1.249854   -2.347641
Br                -0.054688   -3.175823    2.256918
Br                 2.707635   -1.201330   -2.102033
Br                 1.602656    2.989320    1.273819
Br                -2.957151    1.884096   -1.683747
N                 2.153568   -0.547753    0.547734
C                -2.263099    0.390080    2.025925
N                -1.048863   -2.109417   -0.132937
N                -0.556260   -0.270699   -2.030184
C                 3.146331   -0.850509   -0.277084
C                -1.835762   -2.132877   -1.237928
N                 0.850676    1.784420   -1.123458
C                 4.480766   -0.955764    0.109998
H                 5.247800   -1.201431   -0.611174
C                 2.443825   -0.371524    1.860589
N                -2.092762    0.768594    0.734548
C                -1.308925   -2.988564    0.823822
C                 0.745717    1.683500   -2.471893
C                 4.777508   -0.737739    1.447796
H                 5.801532   -0.799671    1.795839
C                -0.116942    0.588919   -2.964363
C                -2.955323   -2.951831   -1.332810
H                -3.588782   -2.922661   -2.208092
C                -1.387389   -0.558442   -4.639508
H                -1.708537   -0.674514   -5.667485
C                -4.648036    0.447626    1.799624
H                -5.642284    0.294724    2.201739
C                -3.523417    0.202582    2.582860
H                -3.631793   -0.140659    3.602114
C                 1.392455    2.571309   -3.324483
H                 1.318193    2.464874   -4.397024
C                 1.553039    2.792380   -0.625169
C                -0.514042    0.467224   -4.293715
H                -0.170654    1.162419   -5.046074
C                -1.851935   -1.427282   -3.660671
H                -2.524406   -2.233188   -3.918155
C                -3.176779    1.077671    0.038154
C                 2.231712    3.731573   -1.399257
H                 2.793088    4.529695   -0.933717
C                 3.747049   -0.452005    2.338495
H                 3.966042   -0.288989    3.383865
C                 2.153084    3.600827   -2.778320
H                 2.671038    4.301060   -3.422510
C                -4.481926    0.922477    0.507194
H                -5.326868    1.175389   -0.118177
C                -2.408236   -3.848230    0.821835
H                -2.577107   -4.530143    1.643659
C                -3.258965   -3.801335   -0.272422
H                -4.134292   -4.438421   -0.311051
59
Br 166
Fe                 0.012337   -0.012726   -0.003460
N                 0.105612    0.063691    2.118491
C                -1.022981    0.224256    2.823670
C                -1.004189    0.246299    4.218642
C                 0.210949    0.081666    4.870414
C                 1.371630   -0.108685    4.128254
C                 1.283739   -0.115650    2.738299
H                 2.315887   -0.263118    4.630037
H                 0.254500    0.096019    5.952631
H                -1.911027    0.406012    4.784413
C                -1.405611   -1.259430   -2.356521
Br                -0.085851   -3.167988    2.268949
Br                 2.690061   -1.223654   -2.106664
Br                 1.584263    2.991789    1.285637
Br                -2.970243    1.860325   -1.683468
N                 2.142497   -0.557619    0.542793
C                -2.264607    0.404193    2.039599
N                -1.058304   -2.113942   -0.136001
N                -0.554683   -0.275840   -2.031964
C                 3.132602   -0.862835   -0.284459
C                -1.831097   -2.145814   -1.250916
N                 0.841908    1.783818   -1.114686
C                 4.468936   -0.963980    0.097412
H                 5.233208   -1.211780   -0.625961
C                 2.438785   -0.374700    1.853473
N                -2.099071    0.767581    0.743051
C                -1.321820   -2.994799    0.818446
C                 0.744125    1.682967   -2.463715
C                 4.771437   -0.738729    1.432623
H                 5.797131   -0.796830    1.776389
C                -0.113298    0.586978   -2.962019
C                -2.941109   -2.976153   -1.358757
H                -3.564223   -2.954155   -2.241563
C                -1.366468   -0.564749   -4.647242
H                -1.679997   -0.681175   -5.677531
C                -4.650430    0.478402    1.826689
H                -5.643384    0.337942    2.236460
C                -3.523077    0.232501    2.605665
H                -3.628321   -0.099334    3.628988
C                 1.393947    2.571579   -3.313274
H                 1.325607    2.464603   -4.386122
C                 1.540704    2.792889   -0.613447
C                -0.501604    0.465481   -4.294041
H                -0.157348    1.163629   -5.043225
C                -1.832094   -1.438032   -3.672944
H                -2.497444   -2.247741   -3.936791
C                -3.184984    1.077080    0.049453
C                 2.221447    3.733292   -1.384391
H                 2.779257    4.532310   -0.916116
C                 3.744291   -0.450393    2.326134
H                 3.967566   -0.281041    3.369571
C                 2.149936    3.602572   -2.763741
H                 2.669872    4.303620   -3.405446
C                -4.488376    0.937706    0.528196
H                -5.335031    1.190354   -0.094957
C                -2.412062   -3.865740    0.803047
H                -2.584307   -4.548726    1.623265
C                -3.249253   -3.828309   -0.301867
H                -4.117370   -4.474459   -0.351181
59
Br 167
Fe                 0.009489   -0.013102   -0.002406
N                 0.120788    0.065736    2.118890
C                -1.002077    0.233102    2.831682
C                -0.973424    0.257155    4.226407
C                 0.245139    0.085396    4.869915
C                 1.399525   -0.112149    4.119915
C                 1.302242   -0.118576    2.730521
H                 2.346239   -0.271733    4.615379
H                 0.296225    0.100147    5.951796
H                -1.875122    0.423138    4.798505
C                -1.385314   -1.253638   -2.370896
Br                -0.097405   -3.161853    2.265513
Br                 2.683348   -1.233923   -2.122764
Br                 1.581946    2.995285    1.303555
Br                -2.970530    1.850405   -1.673834
N                 2.146658   -0.564316    0.529498
C                -2.248001    0.418070    2.055670
N                -1.052476   -2.111648   -0.148689
N                -0.541229   -0.267068   -2.036769
C                 3.132673   -0.869596   -0.302768
C                -1.812553   -2.148237   -1.272387
N                 0.846568    1.793483   -1.103423
C                 4.471402   -0.968558    0.071463
H                 5.231685   -1.216343   -0.656107
C                 2.451035   -0.379313    1.838149
N                -2.089285    0.771288    0.755281
C                -1.317104   -2.998179    0.800412
C                 0.753821    1.697909   -2.453177
C                 4.781792   -0.740871    1.404347
H                 5.809627   -0.796869    1.742026
C                -0.099592    0.602764   -2.959994
C                -2.911992   -2.990623   -1.394699
H                -3.525866   -2.973057   -2.283967
C                -1.339248   -0.545687   -4.657466
H                -1.647482   -0.657894   -5.689817
C                -4.634765    0.511185    1.860154
H                -5.625686    0.382161    2.278520
C                -3.503619    0.260676    2.632075
H                -3.604159   -0.063709    3.658230
C                 1.405622    2.590452   -3.297244
H                 1.341530    2.487140   -4.370683
C                 1.542504    2.801666   -0.596308
C                -0.481980    0.487327   -4.294316
H                -0.138407    1.191648   -5.037984
C                -1.803812   -1.427574   -3.690499
H                -2.462609   -2.239800   -3.962780
C                -3.178017    1.084480    0.067451
C                 2.224380    3.746080   -1.361460
H                 2.779358    4.544149   -0.888228
C                 3.759491   -0.452525    2.303231
H                 3.988760   -0.280579    3.344921
C                 2.157992    3.620616   -2.741471
H                 2.679106    4.324835   -3.378738
C                -4.478765    0.959890    0.557267
H                -5.327969    1.215120   -0.061345
C                -2.397140   -3.881283    0.769957
H                -2.570831   -4.568632    1.586209
C                -3.222141   -3.849830   -0.344186
H                -4.082188   -4.505683   -0.405398
59
Br 168
Fe                 0.006045   -0.013052   -0.001197
N                 0.135462    0.068331    2.119141
C                -0.981545    0.242784    2.839510
C                -0.943047    0.268198    4.233924
C                 0.278775    0.088709    4.869119
C                 1.426731   -0.116088    4.111295
C                 1.320094   -0.121593    2.722517
H                 2.375758   -0.281289    4.600400
H                 0.337359    0.103395    5.950617
H                -1.839499    0.440383    4.812352
C                -1.366149   -1.247137   -2.384730
Br                -0.109548   -3.154925    2.262262
Br                 2.675226   -1.246747   -2.138558
Br                 1.579803    2.998930    1.321081
Br                -2.969857    1.842502   -1.664346
N                 2.149893   -0.572084    0.516137
C                -2.231525    0.433958    2.071584
N                -1.047455   -2.108823   -0.161051
N                -0.528346   -0.258143   -2.041203
C                 3.131612   -0.878240   -0.321011
C                -1.794529   -2.150356   -1.293484
N                 0.851659    1.802710   -1.092186
C                 4.472663   -0.975475    0.045569
H                 5.228794   -1.223963   -0.686078
C                 2.462456   -0.384585    1.822633
N                -2.079464    0.776756    0.767442
C                -1.312593   -3.001262    0.782592
C                 0.764275    1.711919   -2.442605
C                 4.791071   -0.744869    1.375956
H                 5.820992   -0.799084    1.707527
C                -0.086218    0.618433   -2.957647
C                -2.882269   -3.005672   -1.430482
H                -3.486566   -2.993106   -2.326280
C                -1.313999   -0.525270   -4.666912
H                -1.617661   -0.632733   -5.701117
C                -4.618833    0.548789    1.893450
H                -5.607666    0.432433    2.320387
C                -3.484239    0.292379    2.658277
H                -3.580298   -0.024337    3.687220
C                 1.419406    2.607189   -3.281352
H                 1.359772    2.507148   -4.355336
C                 1.545685    2.809427   -0.579420
C                -0.463333    0.509629   -4.294067
H                -0.120249    1.219975   -5.032173
C                -1.777531   -1.415599   -3.707283
H                -2.430558   -2.229575   -3.987893
C                -3.170631    1.094755    0.085366
C                 2.230206    3.756562   -1.338954
H                 2.783146    4.553206   -0.860959
C                 3.773801   -0.455663    2.280101
H                 4.009157   -0.280785    3.319928
C                 2.169313    3.635755   -2.719555
H                 2.692755    4.342134   -3.352513
C                -4.468608    0.986546    0.586208
H                -5.320056    1.245224   -0.027860
C                -2.381379   -3.897228    0.736944
H                -2.556060   -4.589098    1.549153
C                -3.193715   -3.872295   -0.386543
H                -4.044792   -4.538526   -0.459892
59
Br 169
Fe                -0.004398    0.015339    0.000853
N                 0.147643    0.075236    2.120159
C                -0.971161    0.083787    2.858557
C                -0.913191    0.078603    4.252764
C                 0.331688    0.053042    4.867463
C                 1.484594    0.029283    4.090126
C                 1.357120    0.039707    2.703347
H                 2.455404   -0.011685    4.562428
H                 0.404732    0.048857    5.948168
H                -1.813945    0.111060    4.848644
C                -1.175838   -1.341444   -2.431593
Br                 0.351413   -3.157030    2.170584
Br                 2.780309   -0.825358   -2.189859
Br                 1.016542    3.213528    1.429038
Br                -3.206695    1.471191   -1.603905
N                 2.210094   -0.252385    0.479327
C                -2.247108    0.137205    2.111289
N                -0.726714   -2.212537   -0.235555
N                -0.503575   -0.246584   -2.049420
C                 3.211159   -0.410792   -0.375326
C                -1.453274   -2.338964   -1.374762
N                 0.533070    1.975137   -1.023218
C                 4.558060   -0.324216   -0.027922
H                 5.330600   -0.458549   -0.772260
C                 2.511758   -0.040168    1.784057
N                -2.156243    0.501449    0.806546
C                -0.844171   -3.166956    0.676901
C                 0.480207    1.907057   -2.377206
C                 4.860738   -0.064321    1.300915
H                 5.892964    0.022470    1.618093
C                -0.193884    0.715260   -2.933953
C                -2.381408   -3.359450   -1.550106
H                -2.976790   -3.416491   -2.450230
C                -1.228568   -0.544474   -4.688607
H                -1.509345   -0.662708   -5.728084
C                -4.636606   -0.001183    1.976975
H                -5.599308   -0.222428    2.421876
C                -3.467078   -0.138580    2.718933
H                -3.511172   -0.464721    3.748209
C                 1.007643    2.910639   -3.182561
H                 0.980724    2.829263   -4.259521
C                 1.055285    3.063792   -0.474911
C                -0.544738    0.594162   -4.276366
H                -0.308650    1.371190   -4.988862
C                -1.553212   -1.526605   -3.762077
H                -2.072693   -2.421253   -4.074288
C                -3.288351    0.702376    0.146102
C                 1.602464    4.121145   -1.199538
H                 2.019249    4.980680   -0.693205
C                 3.826999    0.069113    2.222831
H                 4.051231    0.262607    3.261845
C                 1.586129    4.025248   -2.583401
H                 2.009433    4.816499   -3.190303
C                -4.557896    0.454350    0.669863
H                -5.443443    0.623325    0.072988
C                -1.744968   -4.229157    0.590418
H                -1.804377   -4.967826    1.377739
C                -2.544746   -4.303103   -0.539944
H                -3.270629   -5.100458   -0.644762
59
Br 170
Fe                -0.004492    0.009578    0.000521
N                 0.165749    0.077618    2.118872
C                -0.947860    0.092573    2.865294
C                -0.879780    0.088781    4.259002
C                 0.369303    0.056368    4.864890
C                 1.516387    0.027071    4.079337
C                 1.378958    0.038735    2.693441
H                 2.490405   -0.018552    4.544497
H                 0.449966    0.051694    5.945044
H                -1.775793    0.126863    4.861585
C                -1.159033   -1.334413   -2.445969
Br                 0.332098   -3.155404    2.167246
Br                 2.778586   -0.838975   -2.206408
Br                 0.988180    3.219853    1.446194
Br                -3.203936    1.459164   -1.594162
N                 2.217881   -0.258028    0.464243
C                -2.228863    0.151760    2.127035
N                -0.725057   -2.211124   -0.248505
N                -0.491808   -0.239676   -2.054448
C                 3.215023   -0.416089   -0.395257
C                -1.439174   -2.338233   -1.395713
N                 0.531480    1.981822   -1.011729
C                 4.563683   -0.323962   -0.055882
H                 5.332222   -0.458478   -0.804317
C                 2.527228   -0.040895    1.766480
N                -2.144649    0.505338    0.818824
C                -0.845619   -3.169453    0.659675
C                 0.490759    1.916795   -2.366247
C                 4.873560   -0.058230    1.270014
H                 5.907323    0.033375    1.580771
C                -0.180450    0.727805   -2.931966
C                -2.358301   -3.364551   -1.583888
H                -2.944296   -3.422579   -2.490040
C                -1.204606   -0.523939   -4.698385
H                -1.481119   -0.636640   -5.739610
C                -4.620601    0.034302    2.011143
H                -5.581915   -0.174397    2.465015
C                -3.446911   -0.108323    2.745437
H                -3.486911   -0.426247    3.777430
C                 1.027360    2.920750   -3.165121
H                 1.010909    2.840511   -4.242377
C                 1.048299    3.069824   -0.457150
C                -0.526181    0.614294   -4.276422
H                -0.290085    1.396801   -4.982931
C                -1.529438   -1.513019   -3.779279
H                -2.044444   -2.407373   -4.099586
C                -3.279744    0.710100    0.164555
C                 1.603623    4.127759   -1.174845
H                 2.015637    4.986412   -0.663132
C                 3.844655    0.074769    2.197237
H                 4.074092    0.273282    3.234157
C                 1.601561    4.033690   -2.558890
H                 2.032029    4.825149   -3.160463
C                -4.547522    0.478219    0.699740
H                -5.435895    0.649981    0.107887
C                -1.737682   -4.237764    0.559764
H                -1.800106   -4.979656    1.343795
C                -2.525061   -4.313274   -0.579119
H                -3.244021   -5.115425   -0.694445
59
Br 171
Fe                -0.001319    0.008691    0.000309
N                 0.181410    0.091784    2.117088
C                -0.929037    0.121013    2.868101
C                -0.855091    0.124836    4.261441
C                 0.396101    0.082974    4.862421
C                 1.539467    0.038917    4.072313
C                 1.396418    0.045948    2.686882
H                 2.514908   -0.013909    4.533651
H                 0.481171    0.082693    5.942241
H                -1.748003    0.175138    4.867659
C                -1.136437   -1.327241   -2.458227
Br                 0.298319   -3.142516    2.176848
Br                 2.782063   -0.865043   -2.213092
Br                 0.984139    3.228474    1.455155
Br                -3.190079    1.455235   -1.599647
N                 2.226351   -0.267338    0.456050
C                -2.212660    0.186685    2.134861
N                -0.726464   -2.203717   -0.255306
N                -0.471745   -0.233485   -2.059365
C                 3.221175   -0.432391   -0.404985
C                -1.424866   -2.333216   -1.412128
N                 0.545421    1.987071   -1.004964
C                 4.571066   -0.341095   -0.069971
H                 5.337044   -0.481598   -0.819924
C                 2.540658   -0.043282    1.756047
N                -2.130512    0.524035    0.822157
C                -0.855872   -3.162458    0.651469
C                 0.517203    1.921648   -2.359833
C                 4.885653   -0.068091    1.253209
H                 5.920500    0.023423    1.560355
C                -0.154204    0.736093   -2.932088
C                -2.337017   -3.363432   -1.612537
H                -2.910856   -3.423882   -2.526223
C                -1.167868   -0.509959   -4.708482
H                -1.438312   -0.619460   -5.751635
C                -4.606170    0.094741    2.030519
H                -5.567695   -0.097604    2.491115
C                -3.430911   -0.052471    2.761314
H                -3.470353   -0.357937    3.797070
C                 1.067024    2.921769   -3.154595
H                 1.061063    2.839892   -4.231821
C                 1.062046    3.073443   -0.447026
C                -0.492492    0.627132   -4.278886
H                -0.252756    1.412196   -4.981342
C                -1.497591   -1.502224   -3.794513
H                -2.010065   -2.395666   -4.121261
C                -3.266202    0.732503    0.169894
C                 1.629707    4.127866   -1.160392
H                 2.040783    4.985038   -0.645447
C                 3.859610    0.072513    2.182337
H                 4.092350    0.277347    3.217281
C                 1.641183    4.032367   -2.544204
H                 2.081888    4.820784   -3.142352
C                -4.534015    0.521490    0.713406
H                -5.423003    0.695411    0.123116
C                -1.741730   -4.234623    0.538990
H                -1.811883   -4.976802    1.322071
C                -2.512987   -4.313382   -0.610588
H                -3.226716   -5.118682   -0.735961
59
Br 172
Fe                -0.001990    0.005052    0.000366
N                 0.198884    0.095900    2.114948
C                -0.906498    0.131480    2.873459
C                -0.823120    0.138672    4.266171
C                 0.431863    0.091592    4.858893
C                 1.569533    0.040762    4.061179
C                 1.417290    0.046818    2.676657
H                 2.547796   -0.015975    4.515941
H                 0.524199    0.092713    5.938106
H                -1.711580    0.194786    4.878342
C                -1.120313   -1.317851   -2.471179
Br                 0.279273   -3.138653    2.173732
Br                 2.780064   -0.879052   -2.229057
Br                 0.973286    3.233018    1.472320
Br                -3.190913    1.439794   -1.590687
N                 2.233727   -0.273075    0.441279
C                -2.194891    0.199620    2.148786
N                -0.724527   -2.200590   -0.267608
N                -0.460034   -0.224552   -2.063241
C                 3.224675   -0.438778   -0.424218
C                -1.410452   -2.330639   -1.431981
N                 0.547166    1.994924   -0.992597
C                 4.576258   -0.343368   -0.096868
H                 5.338319   -0.484707   -0.850642
C                 2.555438   -0.044275    1.738770
N                -2.120146    0.526218    0.832858
C                -0.856428   -3.163262    0.634841
C                 0.527440    1.933420   -2.347883
C                 4.897823   -0.065163    1.223416
H                 5.934140    0.029922    1.524464
C                -0.142412    0.751289   -2.928634
C                -2.312688   -3.367040   -1.645038
H                -2.877033   -3.428701   -2.564487
C                -1.147982   -0.485521   -4.716016
H                -1.415735   -0.588767   -5.760492
C                -4.589640    0.120788    2.061469
H                -5.549010   -0.062219    2.530286
C                -3.410241   -0.027588    2.785270
H                -3.444626   -0.324844    3.823577
C                 1.085141    2.933748   -3.136946
H                 1.086572    2.853569   -4.214308
C                 1.062532    3.079217   -0.429424
C                -0.477725    0.650858   -4.276940
H                -0.239423    1.441883   -4.973178
C                -1.476319   -1.485335   -3.809736
H                -1.984747   -2.378122   -4.144402
C                -3.259121    0.735167    0.186334
C                 1.637218    4.134005   -1.136812
H                 2.046667    4.989128   -0.617191
C                 3.876486    0.076110    2.157484
H                 4.114380    0.285458    3.190348
C                 1.658007    4.041640   -2.520632
H                 2.104781    4.830166   -3.114116
C                -4.524244    0.536089    0.740355
H                -5.416293    0.709874    0.154668
C                -1.732675   -4.241772    0.509184
H                -1.805411   -4.987180    1.288938
C                -2.491239   -4.322274   -0.648645
H                -3.197276   -5.132648   -0.784395
59
Br 173
Fe                 0.001835    0.004462    0.000056
N                 0.214455    0.108009    2.112029
C                -0.887513    0.164995    2.874461
C                -0.798654    0.180942    4.266651
C                 0.457680    0.117657    4.855066
C                 1.591320    0.044539    4.053508
C                 1.434038    0.045579    2.669442
H                 2.570251   -0.024527    4.505054
H                 0.554119    0.123962    5.933897
H                -1.683696    0.255499    4.881760
C                -1.099179   -1.304990   -2.484892
Br                 0.225634   -3.126069    2.183664
Br                 2.780594   -0.919896   -2.236010
Br                 0.975607    3.237148    1.487569
Br                -3.168341    1.451971   -1.598570
N                 2.240603   -0.295153    0.432730
C                -2.177486    0.246660    2.154119
N                -0.734955   -2.190288   -0.276190
N                -0.438454   -0.215392   -2.067494
C                 3.228785   -0.472437   -0.433847
C                -1.402481   -2.320011   -1.451451
N                 0.568171    1.998952   -0.981300
C                 4.581872   -0.384455   -0.110237
H                 5.340952   -0.535168   -0.865199
C                 2.567922   -0.061355    1.728146
N                -2.102631    0.556571    0.834081
C                -0.881087   -3.153099    0.624136
C                 0.563182    1.938162   -2.336861
C                 4.908982   -0.100978    1.207410
H                 5.946679   -0.011056    1.505262
C                -0.109742    0.762294   -2.926466
C                -2.299535   -3.357777   -1.679363
H                -2.849248   -3.420015   -2.607538
C                -1.105961   -0.463439   -4.726535
H                -1.366232   -0.561538   -5.773390
C                -4.573595    0.206064    2.076505
H                -5.533971    0.044558    2.551116
C                -3.393975    0.046747    2.797559
H                -3.429519   -0.238100    3.839295
C                 1.138777    2.933294   -3.119648
H                 1.152390    2.852226   -4.196855
C                 1.085740    3.079393   -0.412789
C                -0.435530    0.668911   -4.277666
H                -0.189683    1.462315   -4.968562
C                -1.444314   -1.466099   -3.827021
H                -1.952914   -2.355626   -4.169892
C                -3.240663    0.774978    0.188832
C                 1.677461    4.129203   -1.113710
H                 2.087746    4.981073   -0.589431
C                 3.890863    0.052554    2.142920
H                 4.132653    0.266722    3.173879
C                 1.714086    4.036352   -2.497089
H                 2.174808    4.820711   -3.085411
C                -4.506610    0.603646    0.750054
H                -5.397948    0.784205    0.165345
C                -1.753429   -4.232855    0.483464
H                -1.838229   -4.978420    1.261824
C                -2.492391   -4.314176   -0.686844
H                -3.194635   -5.125717   -0.834683
59
Br 174
Fe                 0.000359    0.000386    0.000295
N                 0.231260    0.111918    2.108652
C                -0.864453    0.180284    2.879367
C                -0.764584    0.203125    4.270601
C                 0.495806    0.133339    4.849637
C                 1.622537    0.048873    4.039688
C                 1.454682    0.045477    2.656787
H                 2.604415   -0.024644    4.483965
H                 0.600707    0.143926    5.927633
H                -1.644164    0.287448    4.892198
C                -1.079728   -1.298443   -2.498475
Br                 0.195646   -3.120038    2.185220
Br                 2.774092   -0.946017   -2.253830
Br                 0.946976    3.242338    1.510992
Br                -3.169518    1.434761   -1.591056
N                 2.245638   -0.306783    0.415331
C                -2.159337    0.266958    2.168666
N                -0.734622   -2.189218   -0.288382
N                -0.426886   -0.208223   -2.069941
C                 3.229086   -0.487593   -0.456087
C                -1.384372   -2.321669   -1.473381
N                 0.563565    2.006613   -0.964363
C                 4.584151   -0.396636   -0.141225
H                 5.338593   -0.550362   -0.900212
C                 2.581549   -0.066825    1.707664
N                -2.092337    0.562431    0.844851
C                -0.883648   -3.156279    0.607072
C                 0.570130    1.950226   -2.320250
C                 4.919506   -0.106257    1.172689
H                 5.958950   -0.013531    1.463501
C                -0.097290    0.776532   -2.920334
C                -2.265721   -3.369215   -1.717570
H                -2.801475   -3.434907   -2.653572
C                -1.078349   -0.440917   -4.734188
H                -1.332927   -0.532867   -5.782990
C                -4.556348    0.247714    2.110325
H                -5.514313    0.100416    2.594331
C                -3.372527    0.085070    2.823629
H                -3.402666   -0.188526    3.868534
C                 1.152375    2.947589   -3.095288
H                 1.175921    2.868970   -4.172513
C                 1.074708    3.086346   -0.388677
C                -0.416061    0.691486   -4.273812
H                -0.170886    1.491242   -4.957565
C                -1.416050   -1.451870   -3.843675
H                -1.918263   -2.341183   -4.196224
C                -3.233538    0.782852    0.205801
C                 1.671846    4.138494   -1.081679
H                 2.076378    4.989456   -0.551504
C                 3.906997    0.050562    2.113618
H                 4.155028    0.270392    3.141895
C                 1.721559    4.049280   -2.464815
H                 2.187317    4.835344   -3.046858
C                -4.496402    0.629510    0.778922
H                -5.390694    0.811121    0.199078
C                -1.740775   -4.245793    0.449759
H                -1.828406   -4.994780    1.224503
C                -2.461056   -4.331902   -0.731725
H                -3.150952   -5.151446   -0.892908
59
Br 175
Fe                -0.000204    0.003546    0.000430
N                 0.248740    0.123120    2.106617
C                -0.823952    0.279430    2.896106
C                -0.694081    0.313885    4.284834
C                 0.570192    0.170268    4.840972
C                 1.673411    0.007218    4.011365
C                 1.477767   -0.005409    2.632118
H                 2.657231   -0.120190    4.438647
H                 0.696403    0.187123    5.916581
H                -1.552340    0.463356    4.923377
C                -1.048332   -1.292095   -2.523025
Br                 0.149332   -3.108417    2.187752
Br                 2.667208   -1.202617   -2.270137
Br                 0.974022    3.228891    1.541118
Br                -3.119816    1.495520   -1.595578
N                 2.211726   -0.446804    0.383720
C                -2.121254    0.458587    2.207590
N                -0.721948   -2.196093   -0.316258
N                -0.410409   -0.201494   -2.073649
C                 3.170801   -0.708945   -0.494567
C                -1.336011   -2.340014   -1.518876
N                 0.595914    2.001889   -0.942539
C                 4.533446   -0.683941   -0.200734
H                 5.266690   -0.901386   -0.964875
C                 2.580076   -0.196001    1.665962
N                -2.058668    0.683681    0.869729
C                -0.858036   -3.179116    0.563936
C                 0.608279    1.953017   -2.299008
C                 4.904432   -0.374490    1.098994
H                 5.951695   -0.329476    1.372539
C                -0.066082    0.789458   -2.911949
C                -2.161369   -3.423504   -1.801070
H                -2.668278   -3.502038   -2.751847
C                -1.031474   -0.405747   -4.748375
H                -1.277841   -0.485336   -5.800127
C                -4.510044    0.674730    2.200521
H                -5.464776    0.649592    2.711888
C                -3.329856    0.429979    2.895527
H                -3.361906    0.214466    3.953692
C                 1.204195    2.949556   -3.064999
H                 1.234122    2.877072   -4.142398
C                 1.111022    3.075536   -0.358252
C                -0.371064    0.719556   -4.269461
H                -0.116171    1.524919   -4.942811
C                -1.372726   -1.428426   -3.873166
H                -1.868182   -2.314048   -4.243365
C                -3.191049    0.974411    0.242924
C                 1.719687    4.126698   -1.042797
H                 2.126664    4.972316   -0.506014
C                 3.916224   -0.139380    2.049305
H                 4.191725    0.093433    3.067664
C                 1.778195    4.043574   -2.425737
H                 2.253821    4.828638   -3.001096
C                -4.447646    0.976782    0.849268
H                -5.334935    1.212192    0.278114
C                -1.657484   -4.305593    0.367703
H                -1.733555   -5.067116    1.131369
C                -2.337302   -4.409861   -0.835681
H                -2.981788   -5.259040   -1.028386
59
Br 176
Fe                -0.001193    0.001996    0.000431
N                 0.265589    0.127354    2.103552
C                -0.800731    0.289874    2.900651
C                -0.660101    0.327400    4.288123
C                 0.608030    0.181342    4.835014
C                 1.704381    0.013209    3.997568
C                 1.498162   -0.002744    2.619754
H                 2.691053   -0.115976    4.417658
H                 0.742362    0.200252    5.909602
H                -1.512823    0.480344    4.933208
C                -1.029249   -1.281385   -2.536153
Br                 0.134616   -3.103088    2.181021
Br                 2.653593   -1.245600   -2.280487
Br                 0.932320    3.242312    1.560710
Br                -3.122867    1.474190   -1.586333
N                 2.214979   -0.460246    0.368609
C                -2.102113    0.472931    2.220894
N                -0.716318   -2.191855   -0.330282
N                -0.397245   -0.191232   -2.077083
C                 3.167840   -0.731597   -0.513599
C                -1.318051   -2.335787   -1.539117
N                 0.591020    2.012662   -0.928048
C                 4.532668   -0.704081   -0.229688
H                 5.260363   -0.929163   -0.996916
C                 2.592917   -0.199321    1.646156
N                -2.048410    0.684503    0.880410
C                -0.854315   -3.177954    0.546125
C                 0.618107    1.966690   -2.284479
C                 4.913190   -0.382437    1.064231
H                 5.962399   -0.334863    1.329773
C                -0.050396    0.805089   -2.907531
C                -2.131836   -3.424912   -1.832911
H                -2.628739   -3.504560   -2.788850
C                -1.002839   -0.381694   -4.756067
H                -1.243604   -0.455689   -5.809524
C                -4.489205    0.707846    2.229757
H                -5.440041    0.695925    2.748802
C                -3.305580    0.461485    2.918272
H                -3.331332    0.258404    3.979015
C                 1.222192    2.964612   -3.042264
H                 1.264255    2.893477   -4.119387
C                 1.096636    3.086885   -0.336588
C                -0.348008    0.742487   -4.267174
H                -0.091783    1.552747   -4.934129
C                -1.345854   -1.410674   -3.888696
H                -1.837056   -2.295252   -4.266989
C                -3.183480    0.975879    0.258801
C                 1.712637    4.139388   -1.012656
H                 2.111742    4.985030   -0.470034
C                 3.931755   -0.139301    2.019510
H                 4.214399    0.102174    3.033898
C                 1.788442    4.057875   -2.394817
H                 2.270652    4.843910   -2.963328
C                -4.435240    0.994029    0.874703
H                -5.325302    1.229153    0.307772
C                -1.642955   -4.309916    0.338285
H                -1.721260   -5.074173    1.098986
C                -2.309318   -4.415837   -0.872488
H                -2.944864   -5.269588   -1.074460
59
Br 177
Fe                 0.000230    0.000897    0.000173
N                 0.282621    0.139314    2.099918
C                -0.778883    0.306181    2.902856
C                -0.629759    0.347208    4.289228
C                 0.641659    0.201681    4.828868
C                 1.732764    0.030470    3.985413
C                 1.518046    0.009913    2.608841
H                 2.721935   -0.098411    4.399697
H                 0.782352    0.223149    5.902592
H                -1.478249    0.501498    4.939502
C                -1.005377   -1.280142   -2.544708
Br                 0.125037   -3.090205    2.185176
Br                 2.648112   -1.290118   -2.283345
Br                 0.906923    3.259432    1.565811
Br                -3.123305    1.444265   -1.584896
N                 2.221502   -0.468114    0.357525
C                -2.083689    0.489828    2.229647
N                -0.706110   -2.188857   -0.336213
N                -0.378938   -0.188749   -2.080429
C                 3.169830   -0.748302   -0.526745
C                -1.295021   -2.337380   -1.550815
N                 0.593338    2.019605   -0.922730
C                 4.536411   -0.712925   -0.251665
H                 5.260002   -0.945424   -1.020565
C                 2.606887   -0.192194    1.629746
N                -2.037611    0.684636    0.886295
C                -0.845315   -3.175191    0.539700
C                 0.633245    1.971551   -2.278835
C                 4.924101   -0.374157    1.035691
H                 5.974791   -0.319817    1.293979
C                -0.030316    0.809843   -2.906956
C                -2.096546   -3.433476   -1.852256
H                -2.583290   -3.517870   -2.812975
C                -0.971076   -0.375324   -4.762454
H                -1.207043   -0.447597   -5.817115
C                -4.469181    0.740822    2.250543
H                -5.416580    0.742446    2.775958
C                -3.282723    0.496019    2.934690
H                -3.303230    0.308375    3.998336
C                 1.245369    2.967414   -3.032930
H                 1.297755    2.893719   -4.109454
C                 1.092746    3.095484   -0.328972
C                -0.321537    0.749478   -4.268226
H                -0.064580    1.562108   -4.932019
C                -1.315086   -1.407380   -3.898907
H                -1.802151   -2.292287   -4.281735
C                -3.174940    0.973618    0.267667
C                 1.716280    4.146092   -1.001271
H                 2.110064    4.992858   -0.456513
C                 3.947755   -0.123538    1.994239
H                 4.235569    0.130328    3.004165
C                 1.806325    4.061514   -2.382329
H                 2.294977    4.845906   -2.947598
C                -4.422487    1.007583    0.891271
H                -5.314892    1.239808    0.326840
C                -1.622353   -4.313703    0.324284
H                -1.702424   -5.078177    1.084582
C                -2.275111   -4.425682   -0.893351
H                -2.901178   -5.284918   -1.101564
59
Br 178
Fe                -0.000847    0.001435    0.000505
N                 0.298938    0.144578    2.097015
C                -0.756579    0.314221    2.907501
C                -0.597153    0.356069    4.292568
C                 0.678264    0.210013    4.822908
C                 1.762906    0.036961    3.971707
C                 1.537796    0.014349    2.596716
H                 2.755118   -0.092493    4.378510
H                 0.826816    0.232186    5.895560
H                -1.440575    0.510703    4.949295
C                -0.986574   -1.266957   -2.556559
Br                 0.109127   -3.083909    2.178820
Br                 2.632427   -1.340952   -2.288727
Br                 0.879380    3.272365    1.582845
Br                -3.128554    1.421087   -1.573512
N                 2.223912   -0.481432    0.343890
C                -2.065563    0.499766    2.242896
N                -0.702142   -2.181962   -0.348689
N                -0.364905   -0.176365   -2.083424
C                 3.165725   -0.771357   -0.544107
C                -1.278767   -2.329760   -1.569256
N                 0.593148    2.031514   -0.909665
C                 4.534491   -0.729922   -0.280328
H                 5.252390   -0.970168   -1.052182
C                 2.619068   -0.192632    1.610277
N                -2.028715    0.683028    0.897640
C                -0.843464   -3.171586    0.523121
C                 0.645312    1.986481   -2.265524
C                 4.931830   -0.375653    0.999869
H                 5.984439   -0.316091    1.249032
C                -0.013142    0.826708   -2.902729
C                -2.069846   -3.430307   -1.881824
H                -2.546973   -3.515011   -2.847303
C                -0.941519   -0.350709   -4.769402
H                -1.171638   -0.418018   -5.825682
C                -4.449396    0.765012    2.279142
H                -5.392698    0.777428    2.811728
C                -3.259254    0.519774    2.956691
H                -3.272971    0.343005    4.022281
C                 1.264595    2.983440   -3.012355
H                 1.326663    2.911462   -4.088505
C                 1.086124    3.107006   -0.309830
C                -0.296812    0.772680   -4.266030
H                -0.037739    1.589242   -4.924148
C                -1.288389   -1.387918   -3.912952
H                -1.771758   -2.271603   -4.303215
C                -3.169136    0.971230    0.284355
C                 1.716389    4.158524   -0.974584
H                 2.104677    5.004531   -0.424727
C                 3.962554   -0.117593    1.963647
H                 4.257484    0.146776    2.968848
C                 1.820019    4.076160   -2.354748
H                 2.314382    4.861317   -2.913953
C                -4.411687    1.017853    0.916918
H                -5.307150    1.248949    0.356894
C                -1.610534   -4.314620    0.296429
H                -1.692996   -5.082082    1.053447
C                -2.250498   -4.427001   -0.927971
H                -2.868435   -5.289897   -1.145138
59
Br 179
Fe                -0.001157    0.002209    0.000491
N                 0.316521    0.149789    2.093878
C                -0.732532    0.322957    2.912249
C                -0.562148    0.368106    4.295734
C                 0.717476    0.222544    4.816342
C                 1.795142    0.046227    3.957181
C                 1.558997    0.019654    2.583959
H                 2.790522   -0.083083    4.356257
H                 0.874480    0.247367    5.887734
H                -1.400203    0.524403    4.958901
C                -0.966458   -1.252941   -2.569644
Br                 0.083607   -3.076735    2.173161
Br                 2.617020   -1.391304   -2.294062
Br                 0.842541    3.286819    1.600469
Br                -3.134862    1.396465   -1.559968
N                 2.227086   -0.494573    0.329824
C                -2.046090    0.508582    2.256906
N                -0.701966   -2.173747   -0.361782
N                -0.350914   -0.162870   -2.086805
C                 3.162135   -0.794649   -0.561889
C                -1.264982   -2.320013   -1.588849
N                 0.590460    2.044538   -0.896179
C                 4.533036   -0.747945   -0.309690
H                 5.244990   -0.996409   -1.084444
C                 2.632309   -0.192950    1.590067
N                -2.019290    0.680692    0.910006
C                -0.849077   -3.165828    0.506239
C                 0.657095    2.002600   -2.251580
C                 4.940314   -0.378227    0.962952
H                 5.994823   -0.313946    1.202729
C                 0.006268    0.843922   -2.898776
C                -2.047983   -3.423008   -1.912868
H                -2.514443   -3.507056   -2.883595
C                -0.902972   -0.328065   -4.778394
H                -1.123299   -0.391779   -5.836983
C                -4.428421    0.784746    2.309434
H                -5.367338    0.806405    2.849414
C                -3.234051    0.540286    2.979783
H                -3.240143    0.373520    4.047040
C                 1.283170    3.001640   -2.989979
H                 1.356612    2.931775   -4.065570
C                 1.074201    3.120357   -0.289464
C                -0.265220    0.794589   -4.264945
H                -0.001853    1.614245   -4.917474
C                -1.255710   -1.369299   -3.928987
H                -1.733919   -2.252309   -4.327070
C                -3.163382    0.966926    0.302717
C                 1.710688    4.173727   -0.945498
H                 2.091185    5.019573   -0.389977
C                 3.978412   -0.112046    1.931925
H                 4.280731    0.162938    2.932094
C                 1.830312    4.093735   -2.324435
H                 2.330029    4.880424   -2.876680
C                -4.400629    1.024457    0.944565
H                -5.299609    1.253685    0.389442
C                -1.608730   -4.311417    0.268052
H                -1.696512   -5.081227    1.022071
C                -2.234525   -4.423147   -0.963758
H                -2.846252   -5.288115   -1.190057
59
Br 180
Fe                 0.007477    0.005176   -0.001162
N                 0.346197    0.154363    2.089251
C                -0.693261    0.340158    2.917420
C                -0.507331    0.400696    4.298058
C                 0.777528    0.256386    4.806262
C                 1.844684    0.064756    3.937548
C                 1.593240    0.023574    2.567126
H                 2.843633   -0.065650    4.327326
H                 0.946494    0.293267    5.875492
H                -1.337433    0.567587    4.968612
C                -0.924564   -1.240551   -2.588134
Br                 0.014311   -3.061990    2.179160
Br                 2.588891   -1.491421   -2.292674
Br                 0.747508    3.311517    1.623961
Br                -3.143404    1.354206   -1.541722
N                 2.233702   -0.531967    0.314849
C                -2.013384    0.521474    2.274969
N                -0.709206   -2.160462   -0.374577
N                -0.331268   -0.144023   -2.091728
C                 3.156549   -0.860950   -0.579391
C                -1.246900   -2.305292   -1.612956
N                 0.567007    2.068785   -0.880407
C                 4.530446   -0.822505   -0.341775
H                 5.232060   -1.094931   -1.117900
C                 2.654704   -0.211241    1.565194
N                -2.001715    0.676355    0.925978
C                -0.880824   -3.150245    0.491589
C                 0.654347    2.034382   -2.235123
C                 4.954226   -0.429046    0.918247
H                 6.011709   -0.369051    1.145733
C                 0.039456    0.863593   -2.896632
C                -2.028878   -3.404440   -1.952345
H                -2.475571   -3.486050   -2.932614
C                -0.797624   -0.327211   -4.798580
H                -0.981207   -0.399103   -5.863633
C                -4.394404    0.804148    2.351120
H                -5.326930    0.835595    2.901584
C                -3.193035    0.565449    3.010859
H                -3.187276    0.412405    4.080162
C                 1.265734    3.052264   -2.960035
H                 1.355312    2.991023   -4.034840
C                 1.013294    3.154383   -0.262630
C                -0.188424    0.804320   -4.270755
H                 0.088543    1.622113   -4.919806
C                -1.169627   -1.366581   -3.954929
H                -1.626883   -2.256336   -4.362537
C                -3.152206    0.955340    0.327748
C                 1.632803    4.226264   -0.905082
H                 1.982779    5.079434   -0.340773
C                 4.004826   -0.134732    1.891536
H                 4.319796    0.157761    2.882790
C                 1.775179    4.155003   -2.282147
H                 2.262417    4.956662   -2.823903
C                -4.381856    1.024657    0.982743
H                -5.286658    1.247830    0.434667
C                -1.641132   -4.292116    0.238593
H                -1.749445   -5.060223    0.991667
C                -2.240726   -4.402437   -1.006396
H                -2.852151   -5.264442   -1.244488
59
I 140
Fe                 8.073501   11.354208    6.176753
N                10.101766   11.506049    6.803340
C                11.099280   10.859852    6.183978
C                12.424173   11.011628    6.589758
C                12.697129   11.822746    7.684836
C                11.655900   12.480128    8.329162
C                10.358683   12.315770    7.847744
H                11.861289   13.131734    9.166085
H                13.715368   11.943709    8.033914
H                13.215990   10.476854    6.083318
C                 7.416574   11.076553    3.202165
I                10.491785   14.827768    5.440244
I                 5.327170   13.705128    6.668459
I                 7.685099   10.042212    9.600399
I                 7.336209    7.333601    4.794004
N                 8.066146   12.989856    7.633364
C                10.709439    9.929083    5.106640
N                 9.067292   12.534322    4.126442
N                 6.935619   10.898635    4.440453
C                 7.022606   13.733785    7.974014
C                 8.742414   11.716737    3.099204
N                 6.306262   10.284784    6.948113
C                 6.999102   14.559891    9.095538
H                 6.122356   15.144019    9.337584
C                 9.202213   13.077096    8.370841
N                 9.472645    9.396278    5.226447
C                10.167040   13.255514    4.011200
C                 5.316231   10.133977    6.031160
C                 8.143225   14.605760    9.881690
H                 8.166342   15.225080   10.770297
C                 5.698801   10.401586    4.626787
C                 9.573008   11.530505    2.000040
H                 9.297860   10.843157    1.211699
C                 5.376030   10.255961    2.257229
H                 4.761303   10.008219    1.400522
C                11.147701    8.652751    3.132585
H                11.781576    8.384887    2.295651
C                11.571977    9.590709    4.069895
H                12.541846   10.061628    3.983747
C                 4.044855    9.714876    6.400487
H                 3.257342    9.616056    5.667409
C                 6.059549    9.960672    8.210570
C                 4.878976   10.089025    3.544007
H                 3.884913    9.693585    3.692945
C                 6.665252   10.742534    2.076768
H                 7.066219   10.898403    1.084725
C                 9.130735    8.443174    4.380076
C                 4.815967    9.528884    8.667941
H                 4.661941    9.282254    9.709082
C                 9.265007   13.869763    9.509097
H                10.165273   13.916472   10.104839
C                 3.790689    9.424146    7.737837
H                 2.804183    9.102980    8.050084
C                 9.912411    8.038904    3.296080
H                 9.571263    7.267973    2.619211
C                11.077434   13.135011    2.959345
H                11.975817   13.735753    2.928691
C                10.775912   12.229470    1.950353
H                11.460829   12.088797    1.122694
59
I 141
Fe                 8.086758   11.344989    6.164247
N                10.107931   11.504133    6.805313
C                11.107789   10.859125    6.188596
C                12.430933   11.010420    6.599890
C                12.698759   11.820121    7.697452
C                11.654843   12.476771    8.338290
C                10.359641   12.312939    7.851147
H                11.856788   13.127383    9.176847
H                13.715491   11.940820    8.050984
H                13.225230   10.476911    6.095992
C                 7.409335   11.084505    3.195185
I                10.518065   14.808299    5.431308
I                 5.331125   13.699199    6.650180
I                 7.708437   10.021775    9.583676
I                 7.338166    7.348589    4.774769
N                 8.067524   12.984084    7.625314
C                10.720048    9.931080    5.108062
N                 9.074522   12.526419    4.118311
N                 6.932145   10.905253    4.434708
C                 7.021816   13.726600    7.962025
C                 8.740209   11.714017    3.089914
N                 6.314761   10.281928    6.941110
C                 6.992110   14.552034    9.084102
H                 6.113370   15.134647    9.322556
C                 9.199926   13.072937    8.368384
N                 9.479318    9.404716    5.220118
C                10.179077   13.240130    4.001264
C                 5.318786   10.138725    6.029472
C                 8.132598   14.599610    9.875259
H                 8.150953   15.218675   10.764158
C                 5.694094   10.413154    4.624600
C                 9.566747   11.523011    1.988600
H                 9.284218   10.839313    1.199660
C                 5.359431   10.281645    2.255804
H                 4.739088   10.042088    1.400813
C                11.163076    8.654006    3.135598
H                11.800274    8.383813    2.301952
C                11.586462    9.589481    4.075833
H                12.559024   10.055836    3.995524
C                 4.048676    9.720380    6.403860
H                 3.256916    9.626537    5.674703
C                 6.074305    9.952494    8.203274
C                 4.867420   10.110913    3.544125
H                 3.871672    9.720708    3.695681
C                 6.651038   10.760550    2.071549
H                 7.048909   10.917930    1.078474
C                 9.138118    8.452505    4.371888
C                 4.832172    9.522033    8.665956
H                 4.683514    9.271060    9.706846
C                 9.256989   13.865479    9.507010
H                10.154819   13.913216   10.106353
C                 3.801414    9.423847    7.741235
H                 2.816000    9.103333    8.057578
C                 9.924554    8.045183    3.292488
H                 9.584044    7.275602    2.613784
C                11.085666   13.114713    2.946741
H                11.988369   13.708868    2.914576
C                10.774995   12.212718    1.937335
H                11.456890   12.067957    1.107886
59
I 142
Fe                 8.099955   11.335873    6.151223
N                10.114076   11.501882    6.807049
C                11.116292   10.858166    6.192857
C                12.437712   11.008989    6.609513
C                12.700549   11.817309    7.709451
C                11.654008   12.473179    8.346885
C                10.360760   12.309748    7.854263
H                11.852588   13.122838    9.187005
H                13.715798   11.937797    8.067294
H                13.234421   10.476736    6.108093
C                 7.402643   11.091660    3.188093
I                10.541916   14.789854    5.422891
I                 5.335280   13.694993    6.633389
I                 7.729635   10.003392    9.567512
I                 7.340739    7.363022    4.755082
N                 8.069152   12.978410    7.617552
C                10.730788    9.932833    5.109113
N                 9.081081   12.518816    4.110226
N                 6.928788   10.911747    4.428807
C                 7.021513   13.719503    7.951033
C                 8.737914   11.711674    3.080508
N                 6.322738   10.279695    6.933995
C                 6.985895   14.543504    9.074201
H                 6.105300   15.124580    9.309565
C                 9.197963   13.068253    8.366112
N                 9.486281    9.412766    5.213338
C                10.189761   13.226026    3.991437
C                 5.321122   10.144001    6.027489
C                 8.122817   14.592075    9.870224
H                 8.136625   15.210240   10.759833
C                 5.689871   10.423790    4.622120
C                 9.560423   11.516973    1.976898
H                 9.271050   10.836991    1.187196
C                 5.344777   10.303395    2.254202
H                 4.719644   10.070322    1.400905
C                11.178861    8.654980    3.138336
H                11.819456    8.382483    2.308060
C                11.601136    9.588078    4.081462
H                12.576280   10.049973    4.007036
C                 4.051745    9.727928    6.406750
H                 3.255947    9.639475    5.681302
C                 6.087655    9.946306    8.196014
C                 4.857293   10.129751    3.543939
H                 3.860371    9.743551    3.698123
C                 6.638269   10.775900    2.066273
H                 7.033289   10.934147    1.072179
C                 9.145977    8.461357    4.363278
C                 4.846451    9.518572    8.663856
H                 4.702503    9.264350    9.704626
C                 9.249599   13.859885    9.505620
H                10.145054   13.908033   10.108479
C                 3.810541    9.426997    7.744250
H                 2.825812    9.108349    8.064589
C                 9.937232    8.051023    3.288562
H                 9.597538    7.282694    2.608053
C                11.092456   13.096838    2.934074
H                11.998890   13.685205    2.900399
C                10.773324   12.198471    1.924065
H                11.452175   12.050522    1.092680
59
I 143
Fe                 8.100438   11.331838    6.152766
N                10.107651   11.511270    6.822348
C                11.114020   10.870604    6.211770
C                12.433482   11.026531    6.632467
C                12.689459   11.837586    7.732140
C                11.638587   12.491239    8.364771
C                10.347511   12.322405    7.868094
H                11.832275   13.143345    9.204159
H                13.703056   11.962318    8.093200
H                13.234005   10.496802    6.134453
C                 7.382158   11.090753    3.197721
I                10.541445   14.780565    5.417737
I                 5.319617   13.688036    6.628056
I                 7.745686   10.001230    9.572559
I                 7.344740    7.373643    4.760152
N                 8.054276   12.981275    7.619992
C                10.733542    9.943991    5.127245
N                 9.069699   12.511947    4.112921
N                 6.913564   10.912341    4.440695
C                 7.002619   13.718325    7.949499
C                 8.719178   11.706325    3.084352
N                 6.323220   10.278391    6.947504
C                 6.959389   14.543508    9.071737
H                 6.075223   15.120633    9.303412
C                 9.179736   13.077448    8.373020
N                 9.487518    9.425530    5.225625
C                10.179545   13.216677    3.988976
C                 5.315956   10.142681    6.047336
C                 8.093256   14.598778    9.871447
H                 8.101326   15.218234   10.760232
C                 5.675888   10.424338    4.640254
C                 9.536670   11.508606    1.977613
H                 9.241902   10.829351    1.189264
C                 5.318625   10.305705    2.274043
H                 4.688858   10.073705    1.423860
C                11.190163    8.663083    3.160452
H                11.834574    8.389091    2.333634
C                11.608376    9.597404    4.104209
H                12.584152   10.058598    4.033912
C                 4.049328    9.724918    6.433762
H                 3.249424    9.635909    5.712903
C                 6.095706    9.944520    8.210699
C                 4.837572   10.131604    3.566200
H                 3.841196    9.745938    3.725246
C                 6.611891   10.776332    2.079592
H                 7.002347   10.933606    1.083531
C                 9.151117    8.471993    4.375890
C                 4.857554    9.515893    8.685965
H                 4.720053    9.261460    9.727563
C                 9.224373   13.871188    9.511344
H                10.117720   13.923968   10.116925
C                 3.816310    9.423315    7.772543
H                 2.833865    9.103474    8.098656
C                 9.947899    8.059486    3.306116
H                 9.611502    7.289745    2.625583
C                11.077054   13.084851    2.927568
H                11.984794   13.670928    2.889503
C                10.751387   12.186548    1.919599
H                11.426377   12.036209    1.085503
59
I 144
Fe                 8.112620   11.323815    6.139584
N                10.112635   11.507708    6.824826
C                11.121469   10.867503    6.217798
C                12.438902   11.021632    6.645284
C                12.689680   11.831155    7.747370
C                11.636248   12.485418    8.375151
C                10.347504   12.318154    7.871807
H                11.826427   13.136605    9.216068
H                13.701498   11.954590    8.113818
H                13.241742   10.492218    6.150678
C                 7.374425   11.099090    3.191168
I                10.567908   14.760433    5.409445
I                 5.324141   13.685203    6.609805
I                 7.768365    9.984206    9.555925
I                 7.347442    7.388086    4.733458
N                 8.055609   12.976622    7.611424
C                10.744355    9.944389    5.129004
N                 9.076186   12.504719    4.104689
N                 6.909788   10.919349    4.435465
C                 7.002496   13.713213    7.936958
C                 8.715694   11.705115    3.074771
N                 6.331724   10.275915    6.940865
C                 6.953758   14.537978    9.059461
H                 6.068152   15.114398    9.287376
C                 9.177254   13.073289    8.370191
N                 9.494684    9.432082    5.217408
C                10.190381   13.202389    3.978464
C                 5.318761   10.147118    6.046207
C                 8.083919   14.594061    9.864146
H                 8.087786   15.213414   10.753035
C                 5.671563   10.434774    4.638719
C                 9.528135   11.503985    1.964969
H                 9.225631   10.829042    1.175819
C                 5.302922   10.328279    2.273677
H                 4.668147   10.102919    1.425430
C                11.208659    8.664380    3.163419
H                11.857566    8.388749    2.340680
C                11.624392    9.595582    4.111352
H                12.602702   10.052441    4.048566
C                 4.053323    9.730689    6.437854
H                 3.249242    9.646685    5.721036
C                 6.110199    9.937913    8.203909
C                 4.827083   10.150322    3.567324
H                 3.829887    9.767948    3.729290
C                 6.597691   10.793139    2.075172
H                 6.984726   10.951854    1.077993
C                 9.160226    8.480282    4.364433
C                 4.873511    9.511051    8.684671
H                 4.741194    9.253248    9.726121
C                 9.216815   13.867073    9.508679
H                10.107587   13.920069   10.118004
C                 3.826996    9.424370    7.776710
H                 2.845608    9.105652    8.107078
C                 9.963143    8.065588    3.300135
H                 9.628475    7.297731    2.616649
C                11.082967   13.067025    2.913401
H                11.994627   13.646850    2.873360
C                10.747638   12.173161    1.904656
H                11.418778   12.019842    1.067996
59
I 145
Fe                 8.123809   11.318053    6.125872
N                10.116417   11.503386    6.828224
C                11.127674   10.862632    6.225732
C                12.442762   11.013240    6.661528
C                12.688190   11.820736    7.766336
C                11.632370   12.477079    8.387965
C                10.346368   12.313084    7.876535
H                11.818976   13.127009    9.230661
H                13.697921   11.941427    8.139391
H                13.247712   10.483094    6.171150
C                 7.366075   11.107893    3.184487
I                10.595753   14.738670    5.401745
I                 5.329401   13.684391    6.589578
I                 7.793616    9.968136    9.538004
I                 7.350240    7.402469    4.701664
N                 8.056753   12.973542    7.602157
C                10.754746    9.943981    5.131603
N                 9.082386   12.497446    4.096316
N                 6.905928   10.926378    4.430197
C                 7.002698   13.710829    7.922710
C                 8.711317   11.704722    3.064693
N                 6.341182   10.273597    6.934177
C                 6.948804   14.536349    9.044581
H                 6.062207   15.113053    9.267880
C                 9.174296   13.070131    8.367080
N                 9.501627    9.437602    5.208475
C                10.200960   13.187946    3.967641
C                 5.322337   10.150935    6.045482
C                 8.075042   14.593024    9.854513
H                 8.075029   15.213223   10.742823
C                 5.667381   10.444838    4.637551
C                 9.517985   11.501059    1.951178
H                 9.207225   10.831109    1.160964
C                 5.286584   10.350798    2.273943
H                 4.646605   10.132037    1.427876
C                11.228526    8.666975    3.166297
H                11.882607    8.390611    2.347918
C                11.640833    9.594125    4.119681
H                12.621573   10.046849    4.065667
C                 4.058616    9.734767    6.442848
H                 3.250159    9.655162    5.730449
C                 6.126522    9.931034    8.197060
C                 4.816470   10.168577    3.569178
H                 3.818670    9.789119    3.734413
C                 6.582582   10.810344    2.070938
H                 6.965703   10.970786    1.072513
C                 9.169908    8.488548    4.350919
C                 4.891914    9.504814    8.683799
H                 4.765446    9.243319    9.725065
C                 9.209082   13.865092    9.504914
H                10.097041   13.918143   10.118285
C                 3.839828    9.423367    7.781790
H                 2.859927    9.104923    8.116804
C                 9.979761    8.072781    3.292348
H                 9.647447    7.307557    2.604790
C                11.087891   13.049803    2.898264
H                12.003471   13.623259    2.856143
C                10.742221   12.161342    1.888257
H                11.408941   12.005691    1.048497
59
I 146
Fe                 8.134649   11.314039    6.111454
N                10.119807   11.498661    6.831527
C                11.133428   10.856471    6.234485
C                12.445810   11.001947    6.680042
C                12.685609   11.806662    7.788109
C                11.627508   12.466079    8.402645
C                10.344705   12.307069    7.881680
H                11.810371   13.113996    9.247712
H                13.692898   11.923202    8.168999
H                13.252704   10.470236    6.194572
C                 7.357418   11.116484    3.177909
I                10.624160   14.715735    5.394542
I                 5.335725   13.685556    6.567497
I                 7.817215    9.955362    9.523174
I                 7.354116    7.416639    4.665708
N                 8.058094   12.971396    7.592170
C                10.765383    9.943044    5.134209
N                 9.088170   12.490089    4.087844
N                 6.902235   10.932813    4.425147
C                 7.003520   13.710261    7.907067
C                 8.706182   11.704894    3.054258
N                 6.351017   10.271806    6.928449
C                 6.944720   14.537093    9.027857
H                 6.057505   15.114815    9.246010
C                 9.171299   13.067270    8.363574
N                 9.509090    9.442294    5.198474
C                10.210905   13.173698    3.956506
C                 5.326619   10.154104    6.045519
C                 8.066828   14.593924    9.843304
H                 8.063162   15.215431   10.730695
C                 5.663697   10.453767    4.637042
C                 9.506434   11.499796    1.936413
H                 9.187174   10.835345    1.144939
C                 5.270202   10.371907    2.275077
H                 4.624919   10.159395    1.431444
C                11.250018    8.670725    3.168472
H                11.909750    8.394385    2.354639
C                11.658143    9.593080    4.128279
H                12.641161   10.041876    4.083988
C                 4.064704    9.737767    6.448399
H                 3.252210    9.661703    5.740222
C                 6.142778    9.925457    8.191303
C                 4.806272   10.185174    3.571974
H                 3.808115    9.808139    3.740691
C                 6.567038   10.826926    2.067131
H                 6.945759   10.989393    1.067347
C                 9.180774    8.496767    4.335326
C                 4.910292    9.499452    8.683743
H                 4.789363    9.234927    9.724906
C                 9.201519   13.863989    9.500328
H                10.086492   13.916869   10.117958
C                 3.853062    9.421992    7.787437
H                 2.874719    9.103484    8.126917
C                 9.998085    8.080921    3.282580
H                 9.668601    7.318976    2.590046
C                11.091496   13.033783    2.882180
H                12.010800   13.601067    2.837840
C                10.735115   12.151501    1.870520
H                11.396909   11.994342    1.027151
59
I 147
Fe                 8.145797   11.310568    6.096521
N                10.123491   11.493991    6.834173
C                11.139482   10.850199    6.242851
C                12.448947   10.990187    6.698586
C                12.682863   11.791660    7.810252
C                11.622451   12.454045    8.417664
C                10.343100   12.300545    7.886651
H                11.801346   13.099418    9.265524
H                13.687517   11.903673    8.199367
H                13.257784   10.456869    6.218130
C                 7.348867   11.124839    3.171436
I                10.652573   14.692368    5.387582
I                 5.343413   13.688286    6.543642
I                 7.838086    9.944295    9.511807
I                 7.359409    7.430177    4.630266
N                 8.059837   12.969378    7.581672
C                10.776587    9.941946    5.136447
N                 9.093738   12.482822    4.079273
N                 6.898964   10.938625    4.420280
C                 7.004913   13.710138    7.890658
C                 8.700721   11.705610    3.043579
N                 6.360897   10.270350    6.923607
C                 6.941052   14.537894    9.010599
H                 6.053395   15.116916    9.223438
C                 9.168431   13.063927    8.359907
N                 9.517408    9.446588    5.188220
C                10.220337   13.159938    3.945127
C                 5.331367   10.157011    6.046030
C                 8.058696   14.594137    9.832044
H                 8.051233   15.216609   10.718737
C                 5.660687   10.461658    4.636940
C                 9.494105   11.500111    1.920940
H                 9.166280   10.841577    1.128029
C                 5.254305   10.391589    2.276757
H                 4.603737   10.184962    1.435722
C                11.272151    8.674266    3.170406
H                11.937484    8.397999    2.361126
C                11.675994    9.591869    4.136566
H                12.661141   10.036808    4.101947
C                 4.070989    9.740904    6.453967
H                 3.254892    9.668027    5.749630
C                 6.158154    9.921095    8.186531
C                 4.796842   10.200140    3.575319
H                 3.798526    9.825093    3.747589
C                 6.551611   10.842917    2.063635
H                 6.925598   11.007770    1.062455
C                 9.192602    8.504539    4.319599
C                 4.927442    9.495700    8.684154
H                 4.811381    9.228882    9.725286
C                 9.193902   13.861981    9.495867
H                10.075673   13.914226   10.118064
C                 3.865607    9.421652    7.793092
H                 2.888612    9.103396    8.136666
C                10.017215    8.088748    3.272591
H                 9.690619    7.330127    2.575059
C                11.094160   13.019136    2.865459
H                12.016961   13.580513    2.818833
C                10.726923   12.143630    1.851841
H                11.383445   11.985711    1.004502
59
I 148
Fe                 8.144995   11.311111    6.096627
N                10.115096   11.501707    6.849709
C                11.135290   10.858291    6.265248
C                12.441654   10.999363    6.729450
C                12.667605   11.802161    7.841810
C                11.602939   12.465255    8.441068
C                10.327219   12.310468    7.901812
H                11.776070   13.111654    9.289352
H                13.669526   11.914943    8.237700
H                13.254064   10.466132    6.254962
C                 7.325967   11.125825    3.181417
I                10.657740   14.678030    5.382953
I                 5.331499   13.686952    6.529166
I                 7.858341    9.942852    9.518890
I                 7.364975    7.439883    4.624064
N                 8.044747   12.974751    7.581232
C                10.779807    9.950160    5.156180
N                 9.081693   12.476256    4.081005
N                 6.883835   10.938745    4.432964
C                 6.986903   13.714136    7.883329
C                 8.678727   11.703173    3.045829
N                 6.364435   10.268701    6.939077
C                 6.915463   14.544615    9.000889
H                 6.025372   15.122052    9.207777
C                 9.148769   13.073651    8.365467
N                 9.519657    9.455925    5.198395
C                10.209743   13.150137    3.940787
C                 5.329098   10.153599    6.068528
C                 8.028777   14.605876    9.827719
H                 8.015590   15.230819   10.712612
C                 5.647684   10.460463    4.657544
C                 9.464246   11.497201    1.917769
H                 9.128879   10.841680    1.125521
C                 5.225150   10.394789    2.300057
H                 4.568695   10.189804    1.463199
C                11.288605    8.682504    3.193475
H                11.959611    8.406004    2.388980
C                11.685994    9.599801    4.162616
H                12.671619   10.044155    4.135206
C                 4.072463    9.733951    6.484340
H                 3.252130    9.659202    5.785177
C                 6.170539    9.918502    8.203112
C                 4.776702   10.200498    3.601411
H                 3.779645    9.824836    3.779662
C                 6.521082   10.846108    2.078607
H                 6.888222   11.012026    1.075069
C                 9.200665    8.513589    4.327631
C                 4.943930    9.490353    8.708676
H                 4.835206    9.223059    9.750474
C                 9.167044   13.875164    9.499155
H                10.045658   13.931018   10.125460
C                 3.876498    9.413772    7.824589
H                 2.902587    9.092900    8.174432
C                10.032812    8.097390    3.286807
H                 9.710974    7.338861    2.586966
C                11.075796   13.008484    2.855039
H                12.000247   13.566693    2.803503
C                10.699034   12.136226    1.842155
H                11.349561   11.977592    0.990339
59
I 149
Fe                 8.156615   11.307752    6.081445
N                10.119034   11.496348    6.852268
C                11.141590   10.851158    6.273873
C                12.444765   10.986738    6.748499
C                12.664499   11.786257    7.864465
C                11.597478   12.452181    8.456501
C                10.325525   12.302978    7.906919
H                11.766291   13.095937    9.307667
H                13.663567   11.894528    8.268736
H                13.259149   10.451947    6.279171
C                 7.317555   11.134302    3.174950
I                10.685009   14.654364    5.376861
I                 5.342218   13.692482    6.500321
I                 7.879411    9.929562    9.507964
I                 7.371178    7.452407    4.590979
N                 8.047099   12.972701    7.569847
C                10.791454    9.947886    5.158980
N                 9.086928   12.469071    4.072531
N                 6.881319   10.943871    4.428133
C                 6.989282   13.714944    7.864731
C                 8.672819   11.705025    3.034807
N                 6.375016   10.266819    6.934530
C                 6.912370   14.546228    8.981409
H                 6.022306   15.125894    9.182076
C                 9.145842   13.069381    8.361716
N                 9.528704    9.459034    5.189000
C                10.218263   13.137291    3.929510
C                 5.334626   10.156368    6.069342
C                 8.020319   14.605593    9.815486
H                 8.002912   15.231294   10.699776
C                 5.645551   10.467601    4.657739
C                 9.450721   11.500785    1.901184
H                 9.106576   10.852347    1.106882
C                 5.209519   10.414022    2.302386
H                 4.547601   10.214957    1.468404
C                11.310820    8.684251    3.196414
H                11.987206    8.407562    2.396508
C                11.704059    9.597000    4.171568
H                12.691687   10.037360    4.153582
C                 4.079311    9.737682    6.490173
H                 3.255447    9.666486    5.794838
C                 6.186382    9.913623    8.198530
C                 4.767998   10.214586    3.605382
H                 3.770898    9.840806    3.787412
C                 6.505547   10.862347    2.075441
H                 6.867402   11.031382    1.070507
C                 9.213082    8.519997    4.313168
C                 4.961373    9.486647    8.709176
H                 4.857357    9.216932    9.750825
C                 9.158823   13.871870    9.494816
H                10.033630   13.926236   10.126542
C                 3.889347    9.414147    7.830403
H                 2.916639    9.094056    8.184285
C                10.052185    8.103535    3.278097
H                 9.733103    7.348287    2.573458
C                11.076989   12.996444    2.837901
H                12.004553   13.549236    2.784150
C                10.689187   12.132257    1.822310
H                11.333890   11.974428    0.965932
59
I 150
Fe                 8.081678   11.341529    6.183476
N                 9.940995   11.566875    7.166215
C                11.037928   10.950078    6.704696
C                12.275425   11.114180    7.324576
C                12.347836   11.911514    8.460983
C                11.205160   12.550436    8.928997
C                10.008405   12.376210    8.237272
H                11.260154   13.193573    9.795301
H                13.291482   12.040571    8.976871
H                13.150844   10.603230    6.947833
C                 7.514853   11.109508    3.217786
I                10.565997   14.716300    5.724592
I                 5.198338   13.676264    6.258703
I                 7.566050    9.904237    9.560673
I                 7.580510    7.461373    4.591204
N                 7.769629   13.000544    7.642278
C                10.841427   10.047017    5.552161
N                 9.153435   12.494042    4.273626
N                 6.972279   10.913312    4.427019
C                 6.673113   13.726558    7.808481
C                 8.858835   11.722231    3.200522
N                 6.265691   10.239556    6.882340
C                 6.455741   14.561579    8.903460
H                 5.539287   15.127084    8.997424
C                 8.769731   13.120031    8.552819
N                 9.598756    9.523048    5.435141
C                10.271949   13.198036    4.234601
C                 5.305214   10.105475    5.932278
C                 7.461124   14.645306    9.857148
H                 7.333050   15.276393   10.728451
C                 5.733017   10.409284    4.549948
C                 9.741754   11.547734    2.141757
H                 9.490827   10.892583    1.318503
C                 5.514940   10.324658    2.165706
H                 4.937111   10.101018    1.277233
C                11.615739    8.815562    3.653840
H                12.386365    8.565192    2.934613
C                11.869879    9.729823    4.672859
H                12.840751   10.196194    4.770839
C                 4.025374    9.668152    6.247516
H                 3.265359    9.581371    5.484341
C                 5.978931    9.880676    8.125748
C                 4.961396   10.123933    3.425368
H                 3.961287    9.726334    3.520626
C                 6.813616   10.807584    2.051871
H                 7.259745   10.980551    1.082098
C                 9.411035    8.583069    4.524800
C                 4.722601    9.434975    8.533503
H                 4.537158    9.162283    9.562977
C                 8.641100   13.930475    9.673088
H                 9.438806   14.006748   10.397969
C                 3.728268    9.346238    7.568636
H                 2.734254    9.012032    7.840951
C                10.373006    8.199201    3.588734
H                10.157863    7.442083    2.847544
C                11.228618   13.089428    3.223719
H                12.139146   13.671455    3.254877
C                10.961464   12.218665    2.175508
H                11.685227   12.085829    1.380290
59
I 151
Fe                 8.082934   11.335057    6.186464
N                 9.933264   11.571146    7.182054
C                11.033946   10.956568    6.726570
C                12.267920   11.125153    7.352240
C                12.332449   11.925452    8.487086
C                11.185861   12.562689    8.947994
C                 9.992894   12.383206    8.251150
H                11.234987   13.208432    9.812723
H                13.273268   12.058489    9.007112
H                13.146811   10.616210    6.980934
C                 7.492258   11.108045    3.226645
I                10.569800   14.701694    5.721932
I                 5.197687   13.684502    6.234184
I                 7.582235    9.895643    9.567616
I                 7.586880    7.470593    4.589238
N                 7.757294   13.002462    7.640060
C                10.844671   10.052388    5.573440
N                 9.142043   12.485632    4.275240
N                 6.956886   10.911697    4.439072
C                 6.659165   13.727956    7.797740
C                 8.837141   11.718834    3.201268
N                 6.265865   10.236973    6.898045
C                 6.432011   14.561668    8.891821
H                 5.514265   15.126202    8.978751
C                 8.750280   13.123807    8.558114
N                 9.601627    9.530802    5.446706
C                10.260886   13.188921    4.229430
C                 5.298991   10.104845    5.954316
C                 7.429544   14.645993    9.853673
H                 7.293612   15.276130   10.724471
C                 5.718448   10.407889    4.569436
C                 9.711049   11.547710    2.134488
H                 9.452281   10.896756    1.310315
C                 5.485561   10.324422    2.186610
H                 4.902207   10.101243    1.301642
C                11.631097    8.817794    3.682022
H                12.406854    8.565331    2.969074
C                11.879051    9.732508    4.702194
H                12.850183   10.196752    4.807400
C                 4.020323    9.669561    6.277449
H                 3.255396    9.584453    5.519000
C                 5.986091    9.877982    8.143014
C                 4.939986   10.122697    3.449629
H                 3.940598    9.724799    3.550939
C                 6.783420   10.807496    2.064913
H                 7.223336   10.980939    1.092421
C                 9.419176    8.589799    4.536029
C                 4.731628    9.434342    8.558677
H                 4.552430    9.161355    9.589179
C                 8.612136   13.933531    9.677831
H                 9.404538   14.010773   10.408433
C                 3.730944    9.347670    7.600224
H                 2.738153    9.014943    7.878735
C                10.387960    8.203296    3.608132
H                10.177372    7.445579    2.866263
C                11.208704   13.083401    3.209936
H                12.119945   13.664574    3.235589
C                10.931859   12.216991    2.160653
H                11.648543   12.086784    1.358627
59
I 152
Fe                 8.083859   11.329847    6.188928
N                 9.925538   11.576137    7.197532
C                11.029906   10.963070    6.749070
C                12.260040   11.135625    7.381250
C                12.316580   11.939343    8.514101
C                11.166195   12.575650    8.966949
C                 9.977330   12.391112    8.264520
H                11.209333   13.224263    9.829858
H                13.254324   12.076040    9.038715
H                13.142244   10.627917    7.016223
C                 7.468413   11.107523    3.235247
I                10.574481   14.686732    5.718061
I                 5.195465   13.690339    6.211092
I                 7.599069    9.887824    9.575142
I                 7.594116    7.480347    4.585295
N                 7.744852   13.004764    7.637585
C                10.848452   10.057412    5.595644
N                 9.130218   12.477614    4.275954
N                 6.941095   10.910491    4.451112
C                 6.644943   13.729414    7.786864
C                 8.813993   11.716600    3.200990
N                 6.266701   10.233936    6.914004
C                 6.408319   14.562561    8.879433
H                 5.489230   15.125944    8.959340
C                 8.730925   13.128646    8.562679
N                 9.605014    9.538766    5.458011
C                10.249369   13.180139    4.222805
C                 5.293388   10.103248    5.976811
C                 7.398324   14.648342    9.848905
H                 7.254786   15.278097   10.718758
C                 5.703859   10.406127    4.589381
C                 9.677773   11.549685    2.125301
H                 9.410329   10.903544    1.300107
C                 5.454845   10.324404    2.208159
H                 4.865608   10.101630    1.326999
C                11.648757    8.818203    3.712940
H                12.430397    8.562734    3.007530
C                11.889662    9.733763    4.734048
H                12.861115   10.195368    4.847560
C                 4.016265    9.669157    6.307999
H                 3.246328    9.585384    5.554482
C                 5.994319    9.874482    8.160504
C                 4.918170   10.120920    3.474730
H                 3.919863    9.722062    3.582516
C                 6.751463   10.808398    2.078056
H                 7.184493   10.982828    1.102687
C                 9.428555    8.596418    4.547228
C                 4.742140    9.431930    8.584170
H                 4.569525    9.158382    9.615647
C                 8.583464   13.938245    9.681376
H                 9.370672   14.016943   10.417431
C                 3.735052    9.346820    7.632346
H                 2.743777    9.014892    7.917140
C                10.405015    8.206303    3.628950
H                10.199487    7.447684    2.886603
C                11.187334   13.078336    3.193870
H                12.099359   13.658509    3.213648
C                10.899726   12.217132    2.143226
H                11.608493   12.090123    1.333692
59
I 153
Fe                 8.084408   11.326033    6.190784
N                 9.917629   11.581731    7.212702
C                11.025571   10.969767    6.771677
C                12.251774   11.145968    7.410540
C                12.300541   11.953505    8.541001
C                11.146568   12.589430    8.985329
C                 9.961840   12.399853    8.277358
H                11.183864   13.241225    9.846121
H                13.235159   12.093714    9.070246
H                13.137065   10.638928    7.052188
C                 7.443802   11.107493    3.243565
I                10.579533   14.671615    5.713148
I                 5.191578   13.693772    6.190796
I                 7.616186    9.880658    9.582823
I                 7.601888    7.490222    4.580558
N                 7.732354   13.007600    7.635235
C                10.852150   10.062541    5.618106
N                 9.117945   12.469853    4.276048
N                 6.924964   10.909588    4.462973
C                 6.630417   13.730790    7.776904
C                 8.789989   11.714862    3.200177
N                 6.267983   10.230675    6.929844
C                 6.384680   14.563528    8.867821
H                 5.464057   15.125299    8.941180
C                 8.711826   13.134355    8.566871
N                 9.608489    9.546807    5.469279
C                10.237694   13.171110    4.215555
C                 5.288173   10.101162    5.999375
C                 7.367676   14.651380    9.844190
H                 7.216869   15.280880   10.712997
C                 5.689286   10.403992    4.609390
C                 9.643385   11.552002    2.115595
H                 9.366991   10.910780    1.289532
C                 5.423613   10.323843    2.229944
H                 4.828435   10.101121    1.352778
C                11.666851    8.818714    3.744483
H                12.454494    8.560271    3.046879
C                11.900366    9.735103    4.766555
H                12.871947   10.194279    4.888538
C                 4.012724    9.668181    6.338771
H                 3.237718    9.585684    5.590319
C                 6.003139    9.870807    8.177893
C                 4.896335   10.118243    3.500129
H                 3.899463    9.717739    3.614645
C                 6.718621   10.809488    2.091141
H                 7.144373   10.985092    1.112809
C                 9.438360    8.603120    4.558379
C                 4.753394    9.429176    8.609690
H                 4.587493    9.155176    9.642151
C                 8.555365   13.943890    9.684480
H                 9.337627   14.024261   10.425608
C                 3.739847    9.345444    7.664676
H                 2.750184    9.014281    7.955883
C                10.422614    8.209436    3.650012
H                10.222312    7.449956    2.907136
C                11.165709   13.072568    3.177327
H                12.078839   13.651174    3.191308
C                10.866771   12.216960    2.125308
H                11.567482   12.092850    1.308349
59
I 154
Fe                 7.682428   11.311339    6.451892
N                 9.198788   11.794523    7.846805
C                10.450436   11.357195    7.650851
C                11.480665   11.698883    8.525461
C                11.180012   12.488163    9.629467
C                 9.879127   12.940360    9.820310
C                 8.904201   12.588707    8.889478
H                 9.644298   13.579664   10.659061
H                11.956992   12.756456   10.334858
H                12.484578   11.331329    8.364105
C                 7.695236   11.051619    3.447214
I                 9.726457   14.965309    6.475798
I                 4.537956   13.259899    5.852581
I                 6.791221    9.675990    9.681104
I                 8.061106    7.483162    4.839082
N                 6.791718   12.890176    7.797293
C                10.648877   10.449761    6.501478
N                 8.914898   12.611095    4.789762
N                 6.960877   10.782530    4.535202
C                 5.590584   13.443273    7.706957
C                 8.925237   11.837668    3.677074
N                 5.932706    9.957300    6.823678
C                 5.003075   14.193195    8.724847
H                 4.015926   14.616837    8.603741
C                 7.525969   13.122207    8.914727
N                 9.542465    9.781008    6.094946
C                 9.917216   13.457202    4.959439
C                 5.172990    9.738599    5.720256
C                 5.735949   14.382437    9.888618
H                 5.315970   14.951225   10.709536
C                 5.805718   10.104921    4.435413
C                10.003192   11.807794    2.800793
H                 9.997705   11.148523    1.943377
C                 6.065034    9.986624    2.057496
H                 5.708281    9.677598    1.082518
C                12.004581    9.332171    4.878106
H                12.952477    9.179790    4.376027
C                11.890724   10.264497    5.905956
H                12.747055   10.841777    6.226937
C                 3.910918    9.165163    5.805364
H                 3.307963    9.018401    4.920480
C                 5.476297    9.541676    7.996717
C                 5.313981    9.707393    3.194310
H                 4.385068    9.161669    3.111418
C                 7.279323   10.652770    2.178133
H                 7.875272   10.883255    1.305814
C                 9.697432    8.827656    5.191076
C                 4.222060    8.960734    8.178057
H                 3.891115    8.647838    9.158540
C                 7.021232   13.856795    9.980332
H                 7.609632   14.016483   10.872567
C                 3.423867    8.791168    7.054382
H                 2.437464    8.353148    7.149026
C                10.898690    8.568828    4.528619
H                10.964150    7.793075    3.778447
C                11.049001   13.499875    4.143305
H                11.852960   14.194371    4.343602
C                11.097153   12.628758    3.062971
H                11.966003   12.611292    2.415966
59
I 155
Fe                 7.700039   11.310351    6.440918
N                 9.204404   11.788516    7.850822
C                10.456524   11.348888    7.662762
C                11.481233   11.686680    8.545399
C                11.174766   12.476116    9.647631
C                 9.873733   12.931658    9.829438
C                 8.904331   12.582254    8.892066
H                 9.634682   13.571313   10.666715
H                11.947431   12.742104   10.358607
H                12.485411   11.316857    8.391176
C                 7.688343   11.058717    3.437433
I                 9.757598   14.946630    6.475435
I                 4.556449   13.268938    5.830364
I                 6.810943    9.668249    9.676895
I                 8.077295    7.498298    4.807415
N                 6.799395   12.888947    7.786587
C                10.661731   10.444769    6.511787
N                 8.924323   12.605295    4.780944
N                 6.960684   10.787036    4.529356
C                 5.598670   13.442186    7.691716
C                 8.922115   11.840507    3.662014
N                 5.944146    9.957891    6.822031
C                 5.004579   14.187198    8.709461
H                 4.017944   14.610852    8.584317
C                 7.526429   13.116508    8.909654
N                 9.556126    9.783494    6.090418
C                 9.929900   13.448520    4.947201
C                 5.177905    9.743868    5.722210
C                 5.730218   14.371801    9.878473
H                 5.304955   14.936637   10.699401
C                 5.804037   10.111519    4.434756
C                 9.991589   11.815436    2.775287
H                 9.976654   11.162941    1.912862
C                 6.047154   10.001683    2.054672
H                 5.683255    9.696997    1.080972
C                12.028517    9.327943    4.896901
H                12.980823    9.173100    4.404003
C                11.908700   10.255740    5.928167
H                12.764738   10.826866    6.260679
C                 3.914103    9.174737    5.812112
H                 3.306421    9.032132    4.929815
C                 5.490928    9.541970    7.996247
C                 5.303731    9.718780    3.195570
H                 4.373565    9.174608    3.116816
C                 7.262943   10.665970    2.169535
H                 7.852861   10.899192    1.293860
C                 9.715661    8.833602    5.183450
C                 4.235408    8.965220    8.182480
H                 3.907949    8.652092    9.164056
C                 7.015105   13.846370    9.975451
H                 7.597996   14.001876   10.872037
C                 3.431334    8.800118    7.062466
H                 2.443830    8.365438    7.160939
C                10.922449    8.572051    4.532224
H                10.991783    7.799626    3.778980
C                11.053658   13.495194    4.120275
H                11.860693   14.186879    4.317868
C                11.089731   12.632192    3.033037
H                11.952122   12.618157    2.377359
59
I 156
Fe                 7.720465   11.307128    6.429089
N                 9.214016   11.780740    7.854956
C                10.465022   11.330223    7.686715
C                11.478797   11.659723    8.585566
C                11.163370   12.455086    9.680503
C                 9.863633   12.921610    9.841983
C                 8.904898   12.576483    8.892393
H                 9.617884   13.564761   10.674536
H                11.927705   12.716225   10.402188
H                12.481704   11.279756    8.449453
C                 7.671082   11.081014    3.419539
I                 9.810779   14.918977    6.479651
I                 4.578515   13.276194    5.797292
I                 6.842734    9.658945    9.672435
I                 8.096869    7.520040    4.758548
N                 6.810100   12.889551    7.767746
C                10.682055   10.422770    6.540701
N                 8.936437   12.603524    4.765779
N                 6.962025   10.794424    4.519766
C                 5.610721   13.444675    7.664861
C                 8.907173   11.862364    3.631134
N                 5.963970    9.954784    6.820524
C                 5.009973   14.189374    8.678922
H                 4.024896   14.614503    8.546784
C                 7.528521   13.114739    8.896783
N                 9.576476    9.780845    6.089191
C                 9.944197   13.446349    4.922569
C                 5.190263    9.743945    5.725348
C                 5.726645   14.371456    9.853749
H                 5.295890   14.935650   10.672251
C                 5.803492   10.120107    4.434211
C                 9.951946   11.862168    2.714542
H                 9.916013   11.229065    1.838516
C                 6.009621   10.038241    2.049524
H                 5.630578    9.745256    1.078016
C                12.074146    9.278253    4.966261
H                13.037422    9.104282    4.501851
C                11.941399   10.210040    5.992118
H                12.798307   10.765829    6.347328
C                 3.927745    9.172495    5.821841
H                 3.314026    9.032247    4.943514
C                 5.517819    9.534654    7.996218
C                 5.285065    9.740370    3.198626
H                 4.353870    9.197054    3.127276
C                 7.224937   10.704300    2.153446
H                 7.798373   10.951139    1.270654
C                 9.744787    8.828029    5.186503
C                 4.264423    8.955385    8.188639
H                 3.943728    8.639017    9.171401
C                 7.009676   13.843724    9.959795
H                 7.585038   13.996230   10.861689
C                 3.453464    8.792350    7.073525
H                 2.467330    8.355670    7.176714
C                10.964907    8.543156    4.570614
H                11.041435    7.767967    3.820958
C                11.045439   13.514237    4.067163
H                11.855258   14.204555    4.257971
C                11.054438   12.676467    2.959986
H                11.898064   12.681004    2.280161
59
I 157
Fe                 7.738285   11.305485    6.418180
N                 9.219233   11.774814    7.858889
C                10.470398   11.321424    7.699125
C                11.478195   11.646809    8.606281
C                11.157050   12.442965    9.698864
C                 9.857570   12.913448    9.850697
C                 8.904655   12.570500    8.894548
H                 9.607685   13.557365   10.681409
H                11.916795   12.701747   10.426218
H                12.481036   11.263996    8.478029
C                 7.663925   11.089600    3.409771
I                 9.847749   14.897305    6.479029
I                 4.595931   13.285671    5.775707
I                 6.863334    9.650343    9.667826
I                 8.114430    7.536707    4.724313
N                 6.817565   12.888947    7.756771
C                10.694506   10.416830    6.552062
N                 8.947757   12.597531    4.756058
N                 6.962409   10.799249    4.513935
C                 5.618697   13.444377    7.649515
C                 8.904129   11.866109    3.615392
N                 5.976156    9.954803    6.818685
C                 5.011597   14.184381    8.663308
H                 4.027120   14.609642    8.527216
C                 7.528810   13.109670    8.891215
N                 9.590513    9.783167    6.084771
C                 9.959041   13.437096    4.908587
C                 5.196061    9.748727    5.727153
C                 5.721046   14.361725    9.843192
H                 5.285145   14.922023   10.661649
C                 5.802335   10.127111    4.433621
C                 9.938759   11.871681    2.687497
H                 9.891924   11.246199    1.806568
C                 5.990655   10.056025    2.047097
H                 5.603813    9.768409    1.077058
C                12.098407    9.270789    4.989047
H                13.066140    9.093079    4.535432
C                11.958799   10.198925    6.017186
H                12.814753   10.748259    6.384393
C                 3.932179    9.180839    5.828342
H                 3.313895    9.044612    4.952639
C                 5.533459    9.533726    7.995407
C                 5.274629    9.753205    3.200225
H                 4.342161    9.211557    3.133111
C                 7.207310   10.720314    2.145133
H                 7.773931   10.971026    1.259056
C                 9.763999    8.833500    5.179533
C                 4.279173    8.957879    8.192573
H                 3.962183    8.640708    9.176274
C                 7.003509   13.833951    9.954382
H                 7.573337   13.982092   10.860506
C                 3.462444    8.799283    7.081164
H                 2.475516    8.365302    7.188065
C                10.989744    8.543966    4.577171
H                11.070658    7.771437    3.825262
C                11.050298   13.510681    4.040906
H                11.863295   14.198246    4.228144
C                11.045176   12.682379    2.926692
H                11.880687   12.691615    2.236952
59
I 158
Fe                 7.738456   11.303718    6.419215
N                 9.206033   11.779972    7.872021
C                10.458987   11.328772    7.719374
C                11.461539   11.657976    8.630952
C                11.133589   12.457255    9.719199
C                 9.832680   12.926400    9.862791
C                 8.884963   12.578235    8.903379
H                 9.577663   13.572983   10.689865
H                11.889265   12.719849   10.449414
H                12.465790   11.276780    8.509090
C                 7.640709   11.084268    3.413349
I                 9.855550   14.883006    6.472571
I                 4.590957   13.286861    5.761455
I                 6.871208    9.650135    9.680282
I                 8.123428    7.547726    4.721588
N                 6.803691   12.891325    7.753757
C                10.690968   10.424362    6.573585
N                 8.937750   12.588028    4.752348
N                 6.945615   10.795513    4.522128
C                 5.603865   13.443496    7.640951
C                 8.883603   11.858772    3.610627
N                 5.973350    9.953062    6.833769
C                 4.988797   14.180205    8.652433
H                 4.003663   14.602373    8.511558
C                 7.507852   13.113485    8.892268
N                 9.590095    9.791718    6.097082
C                 9.951407   13.426032    4.898274
C                 5.186861    9.746521    5.746928
C                 5.691224   14.358655    9.836314
H                 5.249072   14.916482   10.653106
C                 5.785973   10.122094    4.449521
C                 9.911038   11.864249    2.674916
H                 9.856429   11.240349    1.793336
C                 5.959986   10.047965    2.061985
H                 5.567537    9.758728    1.094679
C                12.105607    9.280214    5.018802
H                13.076538    9.103015    4.571866
C                11.958835   10.206780    6.047329
H                12.812305   10.755448    6.421173
C                 3.922355    9.181131    5.855281
H                 3.299467    9.044967    4.982859
C                 5.535155    9.534590    8.013168
C                 5.251623    9.745327    3.219871
H                 4.319615    9.202145    3.159129
C                 7.176373   10.713815    2.151846
H                 7.737219   10.963947    1.261943
C                 9.769763    8.843242    5.191565
C                 4.280777    8.961378    8.217618
H                 3.968300    8.646421    9.203467
C                 6.974802   13.835124    9.953473
H                 7.539513   13.983934   10.862694
C                 3.458048    8.802302    7.110825
H                 2.470914    8.370240    7.223436
C                10.999853    8.554219    4.597942
H                11.086024    7.782775    3.845523
C                11.035572   13.499749    4.021767
H                11.850912   14.186024    4.203513
C                11.020359   12.673177    2.906411
H                11.850199   12.682459    2.209850
59
I 159
Fe                 7.755359   11.302737    6.408632
N                 9.209579   11.774364    7.876343
C                10.463018   11.322010    7.730035
C                11.460495   11.647769    8.648351
C                11.127383   12.446721    9.735253
C                 9.826574   12.918516    9.871156
C                 8.883783   12.572211    8.906237
H                 9.567864   13.565279   10.696945
H                11.879106   12.707381   10.470225
H                12.464895   11.265188    8.532108
C                 7.635278   11.090484    3.405045
I                 9.890955   14.861422    6.470137
I                 4.608369   13.298816    5.741323
I                 6.891624    9.640017    9.674973
I                 8.140686    7.563148    4.692385
N                 6.810284   12.891183    7.744278
C                10.701323   10.422331    6.581681
N                 8.949156   12.581062    4.743110
N                 6.945862   10.800070    4.517086
C                 5.611002   13.443675    7.627470
C                 8.882898   11.858756    3.597491
N                 5.984491    9.953511    6.831938
C                 4.989316   14.174426    8.639312
H                 4.004735   14.596666    8.494829
C                 7.507088   13.107859    8.888346
N                 9.602530    9.794969    6.093223
C                 9.967648   13.413815    4.886403
C                 5.191564    9.752472    5.748770
C                 5.684325   14.346965    9.828415
H                 5.236802   14.899897   10.645612
C                 5.784749   10.129042    4.449168
C                 9.903551   11.864949    2.654521
H                 9.839619   11.246612    1.769680
C                 5.944300   10.062383    2.060340
H                 5.545351    9.777237    1.094478
C                12.124310    9.284896    5.029534
H                13.097961    9.108605    4.588186
C                11.972254   10.205264    6.062843
H                12.824210   10.749902    6.445856
C                 3.925211    9.191924    5.861764
H                 3.297683    9.060589    4.991953
C                 5.549654    9.534109    8.012271
C                 5.242746    9.756614    3.221540
H                 4.309536    9.215086    3.164602
C                 7.162293   10.725912    2.145058
H                 7.718135   10.978050    1.252588
C                 9.786462    8.851625    5.183046
C                 4.293972    8.965344    8.221432
H                 3.985056    8.649442    9.208097
C                 6.967446   13.823605    9.950291
H                 7.526661   13.967314   10.863729
C                 3.465232    8.811896    7.118430
H                 2.476957    8.383459    7.234797
C                11.020163    8.563718    4.596482
H                11.110030    7.796881    3.839813
C                11.045512   13.487655    4.002197
H                11.865335   14.169146    4.181807
C                11.018248   12.667468    2.882421
H                11.842873   12.676985    2.179693
59
I 160
Fe                 7.772339   11.301842    6.398063
N                 9.212876   11.768602    7.880773
C                10.466716   11.314790    7.741401
C                11.458721   11.636857    8.666879
C                11.120215   12.435685    9.752178
C                 9.819621   12.910481    9.879800
C                 8.882117   12.566126    8.909065
H                 9.557016   13.557537   10.704137
H                11.867702   12.694274   10.492183
H                12.463177   11.252595    8.556730
C                 7.629714   11.097231    3.396533
I                 9.929378   14.838190    6.467569
I                 4.627080   13.312247    5.719670
I                 6.914551    9.628338    9.669026
I                 8.158302    7.579125    4.662886
N                 6.816963   12.891494    7.734161
C                10.711679   10.419801    6.590671
N                 8.961381   12.573889    4.733322
N                 6.946468   10.804867    4.511997
C                 5.618364   13.444508    7.612931
C                 8.882111   11.859172    3.583647
N                 5.996532    9.953763    6.830197
C                 4.989609   14.168929    8.625030
H                 4.005697   14.591364    8.476621
C                 7.505891   13.102231    8.884060
N                 9.615113    9.798096    6.089846
C                 9.984860   13.401220    4.873510
C                 5.196807    9.758679    5.750979
C                 5.676601   14.334969    9.819693
H                 5.223322   14.882669   10.637244
C                 5.783773   10.136372    4.449087
C                 9.895072   11.866764    2.632514
H                 9.821049   11.254512    1.744261
C                 5.927934   10.077696    2.059026
H                 5.522118    9.796880    1.094756
C                12.143377    9.288682    5.041868
H                13.119850    9.112987    4.606554
C                11.985810   10.202798    6.079896
H                12.836166   10.743058    6.472478
C                 3.928602    9.203159    5.869022
H                 3.296051    9.077042    5.002099
C                 5.565646    9.532966    8.011505
C                 5.233664    9.768518    3.223693
H                 4.299236    9.228681    3.170834
C                 7.147509   10.738917    2.138250
H                 7.697915   10.993342    1.243069
C                 9.803460    8.859915    5.175087
C                 4.308744    8.968696    8.225734
H                 4.003807    8.651412    9.213188
C                 6.959161   13.811665    9.946699
H                 7.512431   13.949863   10.864605
C                 3.473496    8.821517    7.126873
H                 2.484101    8.396805    7.247304
C                11.040890    8.572831    4.596067
H                11.134547    7.810747    3.835081
C                11.055546   13.475805    3.980700
H                11.879948   14.152430    4.157759
C                11.015255   12.662787    2.856163
H                11.833960   12.673085    2.146554
59
I 161
Fe                 7.789746   11.301067    6.387449
N                 9.216205   11.762261    7.885371
C                10.470179   11.306020    7.754351
C                11.455880   11.623771    8.688013
C                11.111557   12.423074    9.771075
C                 9.811453   12.901800    9.889050
C                 8.879987   12.559672    8.911785
H                 9.544578   13.549464   10.711548
H                11.854229   12.679232   10.516751
H                12.460138   11.236955    8.585191
C                 7.623944   11.104977    3.387560
I                 9.973388   14.811947    6.465712
I                 4.647899   13.327250    5.695501
I                 6.940437    9.614875    9.662938
I                 8.176559    7.595735    4.632320
N                 6.824054   12.892236    7.722847
C                10.722424   10.415283    6.601817
N                 8.975140   12.566456    4.722754
N                 6.947886   10.809949    4.506792
C                 5.626348   13.446075    7.596496
C                 8.880867   11.861100    3.568274
N                 6.010159    9.953696    6.828814
C                 4.989937   14.163894    8.608559
H                 4.006893   14.586758    8.455680
C                 7.504381   13.096533    8.878950
N                 9.628233    9.800445    6.087242
C                10.003253   13.388993    4.858560
C                 5.203241    9.765054    5.753855
C                 5.668070   14.322809    9.809234
H                 5.208536   14.865017   10.626957
C                 5.783566   10.143937    4.449501
C                 9.883733   11.872752    2.606557
H                 9.798150   11.267835    1.714357
C                 5.910656   10.093953    2.058265
H                 5.497403    9.817658    1.095848
C                12.163850    9.288562    5.058765
H                13.143552    9.112162    4.631053
C                12.000237   10.196598    6.101187
H                12.848986   10.731360    6.504549
C                 3.933102    9.214941    5.877415
H                 3.295085    9.094523    5.013710
C                 5.583771    9.531130    8.011165
C                 5.224637    9.780772    3.226731
H                 4.289136    9.242372    3.178477
C                 7.131519   10.753359    2.131318
H                 7.675479   11.010751    1.233073
C                 9.821322    8.867258    5.168222
C                 4.325662    8.971578    8.230843
H                 4.025075    8.652563    9.219066
C                 6.949874   13.799308    9.942085
H                 7.496506   13.931526   10.864838
C                 3.483373    8.831388    7.136521
H                 2.492821    8.410668    7.261360
C                11.062914    8.579619    4.598471
H                11.160575    7.822324    3.833226
C                11.064072   13.467351    3.954337
H                11.892497   14.140037    4.127523
C                11.008844   12.663433    2.824014
H                11.819604   12.676882    2.105389
59
I 162
Fe                 7.808007   11.300317    6.376431
N                 9.220187   11.755061    7.889553
C                10.474018   11.295455    7.768211
C                11.452635   11.608541    8.710888
C                11.102121   12.408891    9.791107
C                 9.802739   12.892179    9.898308
C                 8.878029   12.552469    8.913898
H                 9.531203   13.540663   10.718645
H                11.839461   12.662391   10.542957
H                12.456445   11.218429    8.616577
C                 7.618197   11.113398    3.377987
I                10.017994   14.784722    6.464155
I                 4.671596   13.343916    5.668557
I                 6.967774    9.600496    9.657705
I                 8.195418    7.612280    4.601363
N                 6.832128   12.893097    7.710039
C                10.734079   10.407967    6.614835
N                 8.989404   12.559278    4.711353
N                 6.950296   10.815073    4.501320
C                 5.635523   13.448047    7.577976
C                 8.878730   11.865364    3.551230
N                 6.025393    9.953396    6.827929
C                 4.990847   14.158765    8.589838
H                 4.008866   14.582300    8.432046
C                 7.503150   13.090280    8.872699
N                 9.642353    9.801527    6.085031
C                10.020878   13.378727    4.841852
C                 5.211028    9.771625    5.757418
C                 5.659287   14.309717    9.796968
H                 5.192988   14.845984   10.614781
C                 5.784546   10.151142    4.450369
C                 9.868943   11.885333    2.576572
H                 9.770823   11.289526    1.679581
C                 5.893392   10.109444    2.058104
H                 5.472469    9.837203    1.097859
C                12.186188    9.281807    5.081262
H                13.169572    9.102466    4.663323
C                12.016071   10.184720    6.127085
H                12.863357   10.712502    6.542449
C                 3.938570    9.228012    5.886851
H                 3.294792    9.113871    5.026588
C                 5.603439    9.529412    8.011435
C                 5.216430    9.792039    3.230672
H                 4.280214    9.254469    3.187604
C                 7.114967   10.768067    2.124235
H                 7.651520   11.028841    1.222560
C                 9.840348    8.872537    5.162673
C                 4.343798    8.975502    8.236811
H                 4.047469    8.654999    9.225831
C                 6.940171   13.785826    9.936244
H                 7.479476   13.911447   10.864211
C                 3.494174    8.842972    7.147290
H                 2.502178    8.427095    7.276790
C                11.086525    8.581861    4.604582
H                11.188285    7.828869    3.835637
C                11.069208   13.465059    3.923814
H                11.900659   14.135169    4.092292
C                10.997703   12.672749    2.786355
H                11.798433   12.692827    2.056715
59
I 163
Fe                 7.808461   11.301655    6.375763
N                 9.205815   11.758421    7.902103
C                10.460887   11.299359    7.790863
C                11.432258   11.614926    8.740221
C                11.073883   12.418974    9.815029
C                 9.773653   12.902358    9.911222
C                 8.856001   12.558312    8.921825
H                 9.495947   13.553607   10.727322
H                11.805799   12.675370   10.571188
H                12.436900   11.224992    8.654692
C                 7.594994   11.109671    3.380029
I                10.031931   14.765810    6.457603
I                 4.673699   13.352564    5.645868
I                 6.986946    9.592858    9.669355
I                 8.206205    7.623924    4.596783
N                 6.818758   12.897147    7.703156
C                10.730592   10.411479    6.639927
N                 8.981638   12.549702    4.704919
N                 6.935763   10.812670    4.508923
C                 5.621992   13.449949    7.563580
C                 8.856817   11.862025    3.542395
N                 6.028117    9.951496    6.844161
C                 4.967450   14.155316    8.572848
H                 3.985615   14.576816    8.408817
C                 7.480226   13.092704    8.871399
N                 9.642952    9.807992    6.098266
C                10.014454   13.368924    4.827510
C                 5.205374    9.771843    5.779696
C                 5.625964   14.303784    9.785757
H                 5.151762   14.835750   10.601836
C                 5.770778   10.146833    4.467931
C                 9.834751   11.888711    2.555528
H                 9.725869   11.298356    1.656207
C                 5.862353   10.099404    2.075142
H                 5.435161    9.823828    1.118625
C                12.195453    9.283794    5.119470
H                13.182635    9.102702    4.711345
C                12.016889   10.185561    6.164888
H                12.861355   10.710587    6.589316
C                 3.931210    9.234332    5.918391
H                 3.280871    9.122955    5.062691
C                 5.612530    9.529527    8.030728
C                 5.194998    9.782714    3.253373
H                 4.260047    9.242365    3.218604
C                 7.082524   10.761473    2.130803
H                 7.611305   11.021399    1.224352
C                 9.847963    8.879914    5.176424
C                 4.352076    8.981164    8.265212
H                 4.061474    8.662154    9.256406
C                 6.907213   13.783126    9.933029
H                 7.439117   13.906800   10.865512
C                 3.493892    8.852092    7.182061
H                 2.500941    8.440894    7.318960
C                11.099010    8.587493    4.630283
H                11.206595    7.835780    3.860882
C                11.051034   13.461116    3.896754
H                11.884283   14.130601    4.058676
C                10.965456   12.675798    2.755492
H                11.756641   12.701035    2.015668
59
I 164
Fe                 7.826068   11.304179    6.363119
N                 9.208479   11.751616    7.904719
C                10.463209   11.289066    7.803478
C                11.426898   11.599361    8.762363
C                11.062016   12.403823    9.834606
C                 9.762639   12.891649    9.919894
C                 8.852287   12.550627    8.922851
H                 9.479856   13.543097   10.734126
H                11.788221   12.657036   10.597321
H                12.430886   11.206022    8.685482
C                 7.588926   11.119256    3.369785
I                10.074617   14.738811    6.454081
I                 4.699106   13.372626    5.616095
I                 7.021681    9.572500    9.662963
I                 8.225923    7.641211    4.564691
N                 6.826035   12.898869    7.688658
C                10.741211   10.404815    6.651667
N                 8.995574   12.543111    4.692304
N                 6.938303   10.819471    4.503001
C                 5.630650   13.453175    7.542902
C                 8.854312   11.867384    3.524544
N                 6.046636    9.950867    6.843632
C                 4.967160   14.150332    8.552034
H                 3.986820   14.573206    8.382698
C                 7.477166   13.085589    8.864055
N                 9.656724    9.809597    6.094661
C                10.032710   13.357697    4.810967
C                 5.214816    9.780057    5.784678
C                 5.614686   14.288725    9.772055
H                 5.133032   14.813673   10.588315
C                 5.772309   10.155179    4.469582
C                 9.820201   11.901721    2.526075
H                 9.698581   11.321403    1.621905
C                 5.844757   10.114417    2.076067
H                 5.409741    9.841935    1.122196
C                12.217084    9.278259    5.140882
H                13.207844    9.094440    4.742757
C                12.031515   10.174746    6.189640
H                12.874051   10.692730    6.626349
C                 3.937821    9.251125    5.930777
H                 3.280421    9.147923    5.079431
C                 5.636918    9.526738    8.031528
C                 5.187040    9.794011    3.258705
H                 4.251779    9.253852    3.229985
C                 7.065404   10.776182    2.123746
H                 7.586441   11.038648    1.213587
C                 9.867121    8.886061    5.169433
C                 4.374497    8.985857    8.273116
H                 4.089108    8.664700    9.265125
C                 6.894666   13.767106    9.926347
H                 7.418307   13.882602   10.864537
C                 3.507174    8.867114    7.196124
H                 2.512383    8.462433    7.338956
C                11.122593    8.590867    4.635062
H                11.234702    7.843604    3.861980
C                11.058267   13.455758    3.868670
H                11.895953   14.120449    4.027422
C                10.955861   12.683018    2.720281
H                11.737850   12.713640    1.970944
59
I 165
Fe                 7.843674   11.307864    6.350061
N                 9.210940   11.745415    7.906669
C                10.465075   11.278985    7.815845
C                11.420575   11.583427    8.784730
C                11.048845   12.387990    9.854511
C                 9.750432   12.880349    9.928651
C                 8.847834   12.542867    8.923490
H                 9.462264   13.531553   10.741232
H                11.768969   12.637584   10.624161
H                12.423743   11.186440    8.716786
C                 7.582667   11.129378    3.359694
I                10.118781   14.711104    6.449514
I                 4.724924   13.393209    5.585157
I                 7.060047    9.546507    9.655709
I                 8.246240    7.659073    4.532097
N                 6.832940   12.900663    7.673395
C                10.751433   10.398563    6.663122
N                 9.009851   12.536695    4.679112
N                 6.940978   10.826799    4.497341
C                 5.639109   13.456703    7.521067
C                 8.851929   11.872715    3.506637
N                 6.066703    9.948979    6.843513
C                 4.966463   14.145616    8.529812
H                 3.987885   14.570275    8.354872
C                 7.473281   13.078129    8.856098
N                 9.670333    9.811578    6.090883
C                10.051895   13.345788    4.793927
C                 5.225018    9.788570    5.790620
C                 5.602347   14.273260    9.757127
H                 5.112961   14.791026   10.573376
C                 5.774048   10.164020    4.472018
C                 9.806094   11.913616    2.497174
H                 9.671654   11.343139    1.588603
C                 5.826460   10.130210    2.077919
H                 5.383265    9.860938    1.126909
C                12.238265    9.273958    5.161528
H                13.232466    9.087727    4.773206
C                12.045571   10.164731    6.213888
H                12.885927   10.675651    6.662948
C                 3.944907    9.269394    5.944755
H                 3.279829    9.175711    5.098246
C                 5.663528    9.521904    8.032616
C                 5.178891    9.805866    3.265082
H                 4.243435    9.265742    3.242777
C                 7.047596   10.791644    2.117156
H                 7.560515   11.056721    1.203186
C                 9.886298    8.892984    5.161995
C                 4.398856    8.989624    8.281920
H                 4.119101    8.665707    9.274630
C                 6.880829   13.750307    9.918886
H                 7.395769   13.857186   10.862898
C                 3.521529    8.883100    7.211801
H                 2.524671    8.485906    7.361097
C                11.146048    8.595452    4.639111
H                11.262863    7.852903    3.862195
C                11.066729   13.448655    3.840627
H                11.909315   14.107894    3.996118
C                10.947202   12.688276    2.685698
H                11.720243   12.723433    1.927333
59
I 166
Fe                 8.083103   11.293101    6.196084
N                 9.622180   11.642061    7.602916
C                10.856031   11.185416    7.344769
C                11.912542   11.427225    8.221909
C                11.662923   12.158891    9.376327
C                10.382521   12.642257    9.624090
C                 9.374280   12.368575    8.703753
H                10.186814   13.236487   10.505051
H                12.463765   12.358645   10.077772
H                12.900341   11.037922    8.018742
C                 7.413554   11.319102    3.267930
I                10.360192   14.688157    6.234649
I                 4.914009   13.423022    5.896944
I                 7.758439    9.282242    9.446085
I                 8.276712    7.797845    4.070785
N                 7.235555   12.799392    7.705854
C                11.010090   10.386192    6.110647
N                 9.009589   12.642614    4.477457
N                 6.937924   10.923765    4.457619
C                 6.034872   13.361669    7.721473
C                 8.689490   12.065242    3.292052
N                 6.391086    9.873482    6.833957
C                 5.479808   13.980677    8.841178
H                 4.490880   14.415476    8.802135
C                 8.001265   12.899333    8.822048
N                 9.870587    9.836402    5.620228
C                10.058808   13.450106    4.506722
C                 5.414991    9.778804    5.895553
C                 6.244442   14.025497    9.998882
H                 5.848502   14.485707   10.896284
C                 5.780354   10.249723    4.544448
C                 9.493647   12.190550    2.165593
H                 9.233647   11.688119    1.244203
C                 5.499662   10.392393    2.170344
H                 4.929766   10.187769    1.272216
C                12.320767    9.376372    4.380771
H                13.266140    9.221346    3.874695
C                12.246851   10.189472    5.508305
H                13.132576   10.670874    5.899114
C                 4.167507    9.237619    6.184139
H                 3.394628    9.194844    5.430188
C                 6.152937    9.359947    8.032847
C                 5.025662    9.971014    3.407945
H                 4.099118    9.419527    3.475526
C                 6.710701   11.068439    2.090131
H                 7.088806   11.409996    1.136782
C                 9.980716    8.988177    4.609250
C                 4.933919    8.799135    8.412771
H                 4.792032    8.403341    9.408633
C                 7.530159   13.495269    9.986005
H                 8.145500   13.538424   10.873355
C                 3.919519    8.759582    7.466421
H                 2.952220    8.342895    7.720591
C                11.175190    8.733628    3.932667
H                11.204180    8.049583    3.095990
C                10.930970   13.632799    3.431990
H                11.787902   14.286181    3.517821
C                10.650254   12.960409    2.250732
H                11.309731   13.059524    1.396811
59
I 167
Fe                -0.012357    0.014506   -0.003177
N                 0.181729    0.151200    2.095819
C                -0.868255   -0.156986    2.870426
C                -0.778063   -0.104468    4.260719
C                 0.431221    0.268736    4.833889
C                 1.518868    0.566617    4.019787
C                 1.360545    0.493653    2.638319
H                 2.470433    0.828094    4.459693
H                 0.529365    0.320845    5.911330
H                -1.634524   -0.330914    4.880135
C                -1.010298   -1.676049   -2.269762
I                 1.383185   -3.034361    2.346435
I                 2.952821   -0.475696   -2.408755
I                 0.121406    3.594177    1.390230
I                -3.694290    0.766117   -1.607587
N                 2.229231    0.307722    0.407745
C                -2.117403   -0.512271    2.163988
N                -0.263196   -2.339495   -0.085630
N                -0.532436   -0.454406   -1.993440
C                 3.227772    0.376717   -0.461953
C                -1.076568   -2.621117   -1.135068
N                 0.042139    2.000317   -1.160508
C                 4.481036    0.913552   -0.167685
H                 5.257656    0.953608   -0.918558
C                 2.464464    0.713895    1.681835
N                -2.211823   -0.080963    0.880911
C                -0.176499   -3.237472    0.884173
C                 0.023356    1.809650   -2.504354
C                 4.695093    1.384959    1.120083
H                 5.648876    1.822777    1.389295
C                -0.425877    0.476598   -2.954315
C                -1.902745   -3.738170   -1.154640
H                -2.568796   -3.916046   -1.987557
C                -1.258113   -1.079111   -4.573450
H                -1.536872   -1.325324   -5.590837
C                -4.307183   -1.475264    2.071569
H                -5.112046   -2.046198    2.518877
C                -3.138240   -1.222815    2.783883
H                -3.021085   -1.586747    3.795180
C                 0.371651    2.818457   -3.394897
H                 0.377883    2.637556   -4.460264
C                 0.326867    3.213280   -0.707486
C                -0.781029    0.191701   -4.270030
H                -0.707796    0.943094   -5.043015
C                -1.383346   -2.027952   -3.566235
H                -1.743719   -3.022836   -3.787573
C                -3.369029   -0.246041    0.258304
C                 0.687383    4.284772   -1.524322
H                 0.920471    5.251441   -1.100332
C                 3.680730    1.267572    2.064322
H                 3.836698    1.614081    3.075989
C                 0.727005    4.066586   -2.894517
H                 1.013735    4.866923   -3.566110
C                -4.446656   -0.954897    0.792619
H                -5.361145   -1.081328    0.230043
C                -0.971720   -4.382729    0.958705
H                -0.877802   -5.070121    1.787781
C                -1.871871   -4.612849   -0.072208
H                -2.520697   -5.480131   -0.046322
59
I 168
Fe                -0.013862    0.011741   -0.002192
N                 0.195894    0.159338    2.094024
C                -0.849352   -0.145036    2.876651
C                -0.748929   -0.089634    4.266088
C                 0.465794    0.280609    4.829773
C                 1.548125    0.574928    4.007330
C                 1.378864    0.501471    2.627160
H                 2.503915    0.834219    4.439496
H                 0.572089    0.333290    5.906411
H                -1.601139   -0.312634    4.892543
C                -1.000497   -1.663499   -2.284113
I                 1.368457   -3.035683    2.341724
I                 2.954006   -0.501990   -2.419779
I                 0.100595    3.596685    1.407122
I                -3.691128    0.753008   -1.597037
N                 2.235149    0.304315    0.392902
C                -2.103696   -0.499964    2.179092
N                -0.263471   -2.336640   -0.099335
N                -0.523618   -0.443589   -1.998226
C                 3.228488    0.373688   -0.482714
C                -1.068645   -2.616143   -1.155841
N                 0.044311    2.008176   -1.148340
C                 4.478456    0.924683   -0.200541
H                 5.250376    0.964987   -0.956220
C                 2.474955    0.722647    1.662148
N                -2.201984   -0.079326    0.892567
C                -0.178338   -3.239699    0.866002
C                 0.038223    1.822320   -2.492922
C                 4.695739    1.409795    1.081576
H                 5.646850    1.859133    1.341088
C                -0.414910    0.493978   -2.952185
C                -1.888372   -3.737680   -1.187305
H                -2.548388   -3.914299   -2.025254
C                -1.246824   -1.048842   -4.583429
H                -1.525596   -1.287243   -5.602672
C                -4.298572   -1.453110    2.104260
H                -5.104272   -2.016015    2.560151
C                -3.125434   -1.199956    2.809407
H                -3.006150   -1.555352    3.823457
C                 0.403441    2.831055   -3.376744
H                 0.421028    2.652251   -4.442377
C                 0.330654    3.218289   -0.688775
C                -0.770425    0.219804   -4.270072
H                -0.697736    0.977921   -5.036613
C                -1.371246   -2.005846   -3.583766
H                -1.730471   -2.999207   -3.813564
C                -3.362587   -0.244449    0.276113
C                 0.706983    4.289847   -1.498450
H                 0.940767    5.253984   -1.069120
C                 3.688218    1.290726    2.032878
H                 3.846154    1.647407    3.040714
C                 0.761486    4.075324   -2.868738
H                 1.061484    4.875653   -3.534526
C                -4.441035   -0.943726    0.821241
H                -5.358402   -1.071103    0.263585
C                -0.967234   -4.390047    0.928009
H                -0.874776   -5.081988    1.753448
C                -1.859175   -4.619003   -0.110229
H                -2.502959   -5.490268   -0.093988
59
I 169
Fe                -0.013017    0.014422   -0.002130
N                 0.208292    0.174491    2.091279
C                -0.833317   -0.126799    2.880083
C                -0.726092   -0.065568    4.268710
C                 0.491837    0.305567    4.825009
C                 1.570095    0.596874    3.996187
C                 1.393446    0.519680    2.617130
H                 2.528350    0.857298    4.422270
H                 0.603572    0.361467    5.900932
H                -1.575069   -0.285653    4.900540
C                -0.975449   -1.651409   -2.300204
I                 1.359885   -3.026100    2.343040
I                 2.963594   -0.515213   -2.426445
I                 0.069562    3.603760    1.422642
I                -3.684545    0.731570   -1.596238
N                 2.242772    0.311345    0.381154
C                -2.090483   -0.485501    2.189394
N                -0.253172   -2.329548   -0.111776
N                -0.506527   -0.430693   -2.004356
C                 3.232524    0.382748   -0.498298
C                -1.045497   -2.610768   -1.177695
N                 0.043847    2.020358   -1.137829
C                 4.477648    0.949495   -0.225660
H                 5.246280    0.991337   -0.984586
C                 2.483588    0.742370    1.645932
N                -2.191377   -0.077463    0.898833
C                -0.169258   -3.236670    0.849999
C                 0.051735    1.839374   -2.483076
C                 4.694679    1.448199    1.051248
H                 5.641818    1.910120    1.303089
C                -0.396418    0.512863   -2.951993
C                -1.854229   -3.739830   -1.222812
H                -2.504420   -3.918476   -2.067967
C                -1.213264   -1.023307   -4.596846
H                -1.486097   -1.256636   -5.618864
C                -4.287568   -1.434865    2.129136
H                -5.093354   -1.991346    2.592701
C                -3.112291   -1.176934    2.828970
H                -2.991708   -1.522241    3.846315
C                 0.426619    2.850762   -3.359809
H                 0.455944    2.674860   -4.425694
C                 0.324188    3.229312   -0.671511
C                -0.744932    0.245731   -4.273199
H                -0.672425    1.009394   -5.034273
C                -1.336961   -1.987572   -3.604010
H                -1.689416   -2.981309   -3.842392
C                -3.353644   -0.246859    0.286453
C                 0.708926    4.303553   -1.473762
H                 0.937239    5.266539   -1.038950
C                 3.692175    1.326177    2.007451
H                 3.849667    1.692833    3.011794
C                 0.778979    4.093446   -2.844012
H                 1.086301    4.895959   -3.503810
C                -4.431995   -0.938620    0.841215
H                -5.350777   -1.070278    0.286889
C                -0.947733   -4.394734    0.898034
H                -0.856715   -5.090170    1.720682
C                -1.827057   -4.626649   -0.150217
H                -2.462462   -5.504176   -0.145002
59
I 170
Fe                -0.013490    0.011669   -0.001890
N                 0.223059    0.183078    2.088457
C                -0.814548   -0.111572    2.885188
C                -0.698264   -0.044114    4.272755
C                 0.524780    0.324301    4.819680
C                 1.598580    0.608520    3.982737
C                 1.412275    0.527537    2.605155
H                 2.560651    0.867226    4.401208
H                 0.643725    0.383754    5.894637
H                -1.543722   -0.258113    4.911331
C                -0.962322   -1.639219   -2.315306
I                 1.344247   -3.027075    2.339457
I                 2.963861   -0.537675   -2.439770
I                 0.049838    3.605300    1.441062
I                -3.682139    0.714065   -1.587896
N                 2.249673    0.307043    0.365716
C                -2.076743   -0.470618    2.203809
N                -0.251949   -2.326688   -0.125644
N                -0.496848   -0.419548   -2.009377
C                 3.234872    0.376307   -0.519027
C                -1.034425   -2.606192   -1.199427
N                 0.044301    2.028757   -1.125173
C                 4.478846    0.950709   -0.256916
H                 5.243234    0.990652   -1.020221
C                 2.495909    0.747345    1.626256
N                -2.181590   -0.075584    0.909361
C                -0.170384   -3.238612    0.831943
C                 0.062800    1.853622   -2.471108
C                 4.700497    1.459451    1.015162
H                 5.646770    1.927591    1.258647
C                -0.385488    0.530800   -2.949800
C                -1.835704   -3.740021   -1.257246
H                -2.478246   -3.918014   -2.108356
C                -1.196488   -0.994210   -4.607683
H                -1.467174   -1.220357   -5.631883
C                -4.279240   -1.408770    2.163267
H                -5.085948   -1.955734    2.636453
C                -3.099431   -1.149823    2.855003
H                -2.976458   -1.484971    3.875415
C                 0.448899    2.866969   -3.340702
H                 0.487086    2.694666   -4.406929
C                 0.323700    3.235230   -0.651888
C                -0.731644    0.273360   -4.273560
H                -0.659520    1.043311   -5.028340
C                -1.319361   -1.966498   -3.622523
H                -1.668827   -2.959138   -3.869580
C                -3.347437   -0.245596    0.303744
C                 0.719021    4.311321   -1.446616
H                 0.946211    5.271992   -1.006135
C                 3.703713    1.339076    1.977508
H                 3.864651    1.712998    2.978635
C                 0.801032    4.106388   -2.816967
H                 1.117165    4.910419   -3.470732
C                -4.426809   -0.925716    0.870728
H                -5.348723   -1.058569    0.321913
C                -0.942018   -4.401671    0.866966
H                -0.853243   -5.101259    1.686335
C                -1.811311   -4.632993   -0.189717
H                -2.441096   -5.514566   -0.194714
59
I 171
Fe                -0.012560    0.014269   -0.001745
N                 0.235900    0.198051    2.085299
C                -0.795590   -0.100321    2.888736
C                -0.672439   -0.025814    4.275266
C                 0.551273    0.352409    4.814117
C                 1.618537    0.640655    3.970262
C                 1.425076    0.553659    2.594039
H                 2.581156    0.908009    4.381985
H                 0.675590    0.416735    5.888185
H                -1.512929   -0.242512    4.919462
C                -0.928319   -1.629357   -2.332813
I                 1.355158   -3.009556    2.336713
I                 2.972594   -0.524300   -2.450731
I                -0.008401    3.609953    1.465203
I                -3.683033    0.669782   -1.582441
N                 2.255150    0.330250    0.351886
C                -2.058569   -0.471290    2.215212
N                -0.227148   -2.320473   -0.141075
N                -0.480232   -0.406166   -2.014642
C                 3.235089    0.409233   -0.537774
C                -0.993568   -2.606094   -1.224958
N                 0.025079    2.043464   -1.109132
C                 4.470802    1.005664   -0.285509
H                 5.230609    1.053383   -1.052929
C                 2.500760    0.782061    1.608479
N                -2.170298   -0.087909    0.917682
C                -0.138656   -3.237663    0.811051
C                 0.056648    1.876622   -2.455950
C                 4.690585    1.525748    0.982272
H                 5.630288    2.010746    1.218092
C                -0.375390    0.552925   -2.946733
C                -1.772589   -3.754439   -1.299143
H                -2.402794   -3.938559   -2.158127
C                -1.159620   -0.968135   -4.620904
H                -1.422685   -1.189212   -5.648188
C                -4.256920   -1.419908    2.190893
H                -5.059414   -1.966263    2.671887
C                -3.075677   -1.149740    2.875859
H                -2.947551   -1.475630    3.898608
C                 0.440979    2.898276   -3.316582
H                 0.490106    2.732111   -4.383347
C                 0.288212    3.250123   -0.626967
C                -0.712379    0.302312   -4.274191
H                -0.646186    1.079363   -5.022197
C                -1.274411   -1.950228   -3.644476
H                -1.609864   -2.944990   -3.901990
C                -3.337365   -0.269243    0.317530
C                 0.680124    4.334392   -1.412395
H                 0.893686    5.294853   -0.964701
C                 3.700764    1.394797    1.950430
H                 3.860688    1.776560    2.948793
C                 0.776748    4.138021   -2.782982
H                 1.091110    4.948705   -3.429348
C                -4.411468   -0.949105    0.894680
H                -5.334736   -1.091198    0.350470
C                -0.888632   -4.415155    0.829392
H                -0.795109   -5.119135    1.644467
C                -1.742135   -4.654939   -0.238168
H                -2.354793   -5.548324   -0.256489
59
I 172
Fe                -0.012951    0.011028   -0.001507
N                 0.250217    0.206284    2.082131
C                -0.777153   -0.084391    2.893789
C                -0.644806   -0.002226    4.278986
C                 0.583945    0.373839    4.807927
C                 1.646561    0.654063    3.955646
C                 1.443415    0.561674    2.581169
H                 2.612924    0.920205    4.359290
H                 0.715541    0.442942    5.880830
H                -1.481644   -0.212090    4.930128
C                -0.915097   -1.616792   -2.347789
I                 1.335500   -3.011055    2.335254
I                 2.972076   -0.551418   -2.463495
I                -0.027173    3.611961    1.483892
I                -3.681220    0.648653   -1.574127
N                 2.261466    0.324214    0.335799
C                -2.045304   -0.455741    2.230210
N                -0.226590   -2.318084   -0.154842
N                -0.470525   -0.394954   -2.019134
C                 3.236712    0.400061   -0.559322
C                -0.981930   -2.601690   -1.247193
N                 0.025630    2.051943   -1.095610
C                 4.471143    1.003932   -0.318254
H                 5.226556    1.049018   -1.090170
C                 2.512497    0.786117    1.587684
N                -2.161233   -0.086455    0.928826
C                -0.140588   -3.240405    0.792715
C                 0.068067    1.890911   -2.442866
C                 4.695601    1.534747    0.944186
H                 5.634396    2.025702    1.171136
C                -0.364404    0.571172   -2.943577
C                -1.752021   -3.755118   -1.335255
H                -2.373577   -3.938406   -2.200662
C                -1.143209   -0.937723   -4.631059
H                -1.404402   -1.151136   -5.660435
C                -4.249610   -1.391129    2.227084
H                -5.053201   -1.926678    2.718292
C                -3.063333   -1.120670    2.903106
H                -2.932577   -1.435763    3.928865
C                 0.464471    2.914199   -3.296083
H                 0.522523    2.751743   -4.363006
C                 0.288626    3.255871   -0.606533
C                -0.699125    0.330774   -4.273508
H                -0.633236    1.114147   -5.014920
C                -1.257074   -1.928016   -3.662785
H                -1.589809   -2.921247   -3.929423
C                -3.332093   -0.268174    0.336008
C                 0.692237    4.341581   -1.384170
H                 0.905463    5.299456   -0.930794
C                 3.711697    1.406440    1.918710
H                 3.875273    1.795951    2.913507
C                 0.800889    4.150317   -2.754536
H                 1.124850    4.962170   -3.394669
C                -4.407521   -0.934519    0.926247
H                -5.334267   -1.077253    0.388166
C                -0.882218   -4.423278    0.796725
H                -0.791170   -5.131657    1.608279
C                -1.724180   -4.662394   -0.280049
H                -2.330030   -5.560112   -0.309656
59
I 173
Fe                 7.977042   11.338903    6.250844
N                 9.212750   11.716494    7.918356
C                10.455669   11.212478    7.924473
C                11.332353   11.472032    8.976517
C                10.899377   12.283349   10.018221
C                 9.612327   12.809792    9.994313
C                 8.782877   12.497752    8.920429
H                 9.273361   13.458030   10.789685
H                11.561944   12.506282   10.845664
H                12.323736   11.041776    8.991173
C                 7.508847   11.215060    3.286725
I                10.473505   14.477519    6.369481
I                 4.927534   13.572598    5.328559
I                 7.464902    9.239028    9.526317
I                 8.407417    7.812126    4.295264
N                 6.865112   12.918674    7.540755
C                10.810858   10.345665    6.781482
N                 9.099734   12.494422    4.553525
N                 6.955870   10.885502    4.462767
C                 5.681911   13.479282    7.332252
C                 8.804366   11.924208    3.357531
N                 6.258259    9.910684    6.845227
C                 4.923279   14.089295    8.331371
H                 3.957029   14.520054    8.109240
C                 7.410650   13.024204    8.778500
N                 9.764679    9.830088    6.086124
C                10.179926   13.258870    4.626483
C                 5.320053    9.856725    5.864884
C                 5.456429   14.130988    9.612243
H                 4.895774   14.582321   10.422042
C                 5.782121   10.238314    4.515409
C                 9.656374   12.019849    2.263731
H                 9.415523   11.527052    1.332171
C                 5.644645   10.264062    2.125636
H                 5.126011   10.022326    1.205908
C                12.385789    9.185938    5.400422
H                13.404030    8.957343    5.109091
C                12.130633   10.056304    6.456212
H                12.945665   10.509868    7.002918
C                 4.018884    9.434533    6.111246
H                 3.280382    9.433711    5.321863
C                 5.929023    9.449518    8.043586
C                 5.093308    9.907198    3.351508
H                 4.157530    9.368372    3.393346
C                 6.867603   10.923095    2.084017
H                 7.303450   11.212066    1.138106
C                10.029284    8.932050    5.148761
C                 4.650215    9.007324    8.383920
H                 4.433117    8.653936    9.382197
C                 6.727028   13.611564    9.837063
H                 7.167375   13.654964   10.823089
C                 3.675331    9.027417    7.396191
H                 2.664881    8.706870    7.620171
C                11.320183    8.584081    4.746341
H                11.479492    7.861278    3.958421
C                11.097876   13.407439    3.585504
H                11.976134   14.026290    3.704984
C                10.835627   12.747637    2.393072
H                11.529224   12.823387    1.564164
59
I 174
Fe                 7.979315   11.351581    6.245785
N                 9.194005   11.730602    7.928144
C                10.435996   11.224534    7.949886
C                11.298393   11.479185    9.014574
C                10.853098   12.289592   10.051925
C                 9.567208   12.817703   10.012224
C                 8.751083   12.508033    8.927314
H                 9.218168   13.463803   10.804957
H                11.504868   12.509675   10.888661
H                12.288469   11.046528    9.041875
C                 7.485915   11.219971    3.284168
I                10.514325   14.448212    6.344762
I                 4.931628   13.593241    5.300008
I                 7.505346    9.214964    9.519723
I                 8.432422    7.837747    4.283378
N                 6.846076   12.929035    7.529549
C                10.805342   10.360962    6.809097
N                 9.098867   12.487742    4.534757
N                 6.945769   10.891782    4.466526
C                 5.662762   13.485564    7.311734
C                 8.784639   11.924293    3.340496
N                 6.273027    9.911726    6.856361
C                 4.889832   14.084216    8.306831
H                 3.923838   14.511581    8.077172
C                 7.378008   13.029360    8.773493
N                 9.767899    9.848152    6.098715
C                10.185300   13.244401    4.597629
C                 5.322949    9.866874    5.886901
C                 5.408700   14.119493    9.593729
H                 4.836691   14.561835   10.400543
C                 5.772545   10.244979    4.532328
C                 9.622959   12.020149    2.236103
H                 9.367649   11.532405    1.305784
C                 5.608950   10.268282    2.144251
H                 5.080520   10.025568    1.230378
C                12.397271    9.205537    5.443997
H                13.419028    8.977601    5.164719
C                12.129018   10.072217    6.499573
H                12.937064   10.523922    7.058079
C                 4.020745    9.456755    6.147623
H                 3.273431    9.464260    5.366581
C                 5.953790    9.449976    8.057112
C                 5.071712    9.911336    3.376285
H                 4.137305    9.371045    3.429132
C                 6.830819   10.928436    2.088904
H                 7.255691   11.217253    1.137965
C                10.044037    8.953558    5.161347
C                 4.674805    9.019296    8.411712
H                 4.466378    8.665379    9.411648
C                 6.679853   13.605798    9.828673
H                 7.109444   13.645168   10.819608
C                 3.688243    9.051280    7.436046
H                 2.677394    8.740448    7.671655
C                11.339798    8.606580    4.774122
H                11.508741    7.886822    3.985419
C                11.089860   13.393036    3.545081
H                11.973528   14.005729    3.655875
C                10.807612   12.741093    2.352894
H                11.490414   12.817080    1.515098
59
I 175
Fe                 8.431945   11.223633    5.726023
N                10.152901   11.361265    6.933017
C                11.239187   10.643911    6.612133
C                12.399678   10.717170    7.380519
C                12.414333   11.562052    8.484153
C                11.284788   12.310235    8.797737
C                10.155382   12.182970    7.993227
H                11.295473   12.987476    9.639766
H                13.304457   11.640116    9.096385
H                13.267287   10.120986    7.135761
C                 7.021543   11.387544    3.088772
I                11.308546   13.961265    5.078243
I                 5.804171   14.132193    5.492985
I                 8.598011    9.142437    9.041503
I                 7.681599    7.852208    3.694614
N                 8.063932   13.007337    7.147953
C                11.105596    9.757290    5.436595
N                 9.117983   12.329576    3.787983
N                 6.824002   11.066204    4.375516
C                 7.010557   13.807236    7.237082
C                 8.369531   11.885974    2.744969
N                 6.747265   10.112770    6.863891
C                 6.676315   14.530289    8.382917
H                 5.796603   15.158147    8.404907
C                 8.920808   12.966388    8.201218
N                 9.834357    9.484374    5.044248
C                10.272104   12.919990    3.512525
C                 5.555478   10.254566    6.228654
C                 7.515765   14.423457    9.482620
H                 7.286777   14.956715   10.397528
C                 5.629832   10.627992    4.801681
C                 8.830360   11.923986    1.434472
H                 8.229403   11.530245    0.626806
C                 4.746927   10.839225    2.586564
H                 3.927759   10.751839    1.883292
C                12.004826    8.338936    3.728842
H                12.846595    7.913976    3.195269
C                12.210180    9.213987    4.791396
H                13.212931    9.474413    5.099936
C                 4.344952   10.030601    6.874210
H                 3.407492   10.180318    6.357797
C                 6.736527    9.656490    8.108594
C                 4.558662   10.497835    3.921437
H                 3.601603   10.126778    4.259042
C                 5.989439   11.290538    2.157399
H                 6.142979   11.574535    1.125894
C                 9.661551    8.581647    4.089548
C                 5.572285    9.405867    8.835908
H                 5.621240    9.046810    9.854348
C                 8.667861   13.649780    9.384720
H                 9.348102   13.576057   10.221338
C                 4.356067    9.622799    8.204114
H                 3.427303    9.453779    8.735796
C                10.708041    7.987873    3.381610
H                10.509693    7.270833    2.597272
C                10.818848   13.000227    2.230384
H                11.775329   13.475976    2.064576
C                10.088095   12.462814    1.180350
H                10.482263   12.488955    0.171503
59
I 176
Fe                 8.446301   11.218900    5.707985
N                10.155825   11.353216    6.929784
C                11.242406   10.630676    6.621753
C                12.394690   10.700367    7.402473
C                12.400939   11.546914    8.505010
C                11.270955   12.299509    8.805823
C                10.149613   12.175420    7.989455
H                11.275013   12.977347    9.647421
H                13.284818   11.622332    9.126553
H                13.262547   10.100423    7.168179
C                 7.014816   11.402286    3.084428
I                11.334130   13.932056    5.063028
I                 5.836001   14.155858    5.446006
I                 8.626584    9.104406    9.014297
I                 7.699130    7.871152    3.654549
N                 8.070754   13.010010    7.121929
C                11.116656    9.742396    5.446791
N                 9.121471   12.328771    3.773827
N                 6.827303   11.073526    4.370974
C                 7.019822   13.814029    7.202303
C                 8.360552   11.901267    2.732998
N                 6.767179   10.103429    6.855391
C                 6.674526   14.533080    8.347532
H                 5.796869   15.164028    8.361848
C                 8.915127   12.962136    8.185209
N                 9.848329    9.480902    5.037133
C                10.274806   12.918914    3.494167
C                 5.571153   10.256654    6.230663
C                 7.500176   14.418308    9.456700
H                 7.262097   14.948132   10.371281
C                 5.635747   10.636005    4.804732
C                 8.807647   11.956093    1.418323
H                 8.197124   11.575385    0.611630
C                 4.735180   10.860334    2.598062
H                 3.910255   10.777985    1.900953
C                12.026136    8.309975    3.756239
H                12.871243    7.874603    3.236522
C                12.224823    9.186081    4.819089
H                13.225641    9.436971    5.141467
C                 4.364154   10.038946    6.884949
H                 3.423728   10.198337    6.376846
C                 6.762875    9.640806    8.097812
C                 4.557179   10.512170    3.932486
H                 3.602373   10.140728    4.275941
C                 5.974794   11.312536    2.161345
H                 6.119742   11.602251    1.130226
C                 9.680369    8.578275    4.081268
C                 5.602558    9.395661    8.833402
H                 5.657008    9.031168    9.849621
C                 8.650830   13.641289    9.368669
H                 9.321242   13.561719   10.212652
C                 4.382907    9.625022    8.212867
H                 3.457250    9.460707    8.751399
C                10.731039    7.971806    3.390558
H                10.536921    7.255086    2.604877
C                10.807656   13.015732    2.207345
H                11.763780   13.490865    2.037777
C                10.063858   12.495346    1.157948
H                10.446931   12.534772    0.145268
59
I 177
Fe                 8.459408   11.213789    5.691948
N                10.156414   11.342608    6.929028
C                11.240496   10.609098    6.639563
C                12.379577   10.666594    7.440081
C                12.374407   11.511070    8.544360
C                11.246730   12.274191    8.826725
C                10.139199   12.163398    7.989703
H                11.242376   12.949353    9.670473
H                13.247577   11.576144    9.182008
H                13.245364   10.058264    7.220263
C                 7.004189   11.418067    3.082495
I                11.355101   13.901595    5.054326
I                 5.907618   14.199968    5.357694
I                 8.674986    9.039389    8.967397
I                 7.714139    7.889328    3.614671
N                 8.086654   13.020584    7.083118
C                11.123463    9.720609    5.464356
N                 9.119627   12.330829    3.762480
N                 6.830194   11.078913    4.368274
C                 7.047557   13.841523    7.139782
C                 8.344899   11.924378    2.723195
N                 6.796719   10.082089    6.844164
C                 6.690901   14.569417    8.276088
H                 5.823212   15.214158    8.271253
C                 8.910460   12.964691    8.162235
N                 9.858640    9.473218    5.035139
C                10.269282   12.926643    3.479536
C                 5.593723   10.248428    6.235702
C                 7.492441   14.445092    9.401726
H                 7.244435   14.981143   10.310023
C                 5.642863   10.640806    4.812449
C                 8.773508   12.009174    1.403928
H                 8.151993   11.646673    0.597280
C                 4.718883   10.880905    2.617297
H                 3.886604   10.803837    1.928395
C                12.043575    8.273255    3.792529
H                12.891795    7.826162    3.288062
C                12.235086    9.149606    4.856372
H                13.233293    9.389383    5.194962
C                 4.393504   10.029483    6.901830
H                 3.447841   10.199973    6.407116
C                 6.804710    9.602546    8.080173
C                 4.554366   10.525023    3.951331
H                 3.602819   10.152683    4.302662
C                 5.954290   11.334709    2.170220
H                 6.087675   11.630540    1.139365
C                 9.695982    8.571279    4.077499
C                 5.651792    9.354205    8.826471
H                 5.716392    8.975508    9.836879
C                 8.633436   13.651309    9.338328
H                 9.286926   13.565929   10.194888
C                 4.426048    9.598919    8.224260
H                 3.506093    9.432963    8.771981
C                10.750663    7.950462    3.405927
H                10.561016    7.234582    2.618399
C                10.783701   13.052669    2.187754
H                11.737400   13.531705    2.015521
C                10.025124   12.555924    1.137602
H                10.393214   12.619075    0.120576
59
I 178
Fe                 8.458351   11.228397    5.689069
N                10.138955   11.357178    6.945960
C                11.221230   10.613380    6.676300
C                12.346060   10.660643    7.496948
C                12.328480   11.504550    8.601536
C                11.202615   12.277111    8.864378
C                10.109347   12.176967    8.007132
H                11.188999   12.950112    9.709714
H                13.190227   11.560920    9.255357
H                13.209606   10.043642    7.293154
C                 6.978364   11.427879    3.089981
I                11.369911   13.866008    5.028115
I                 5.920500   14.222808    5.310840
I                 8.743014    8.948757    8.897643
I                 7.719892    7.902667    3.613304
N                 8.073376   13.041816    7.069404
C                11.114740    9.720571    5.504111
N                 9.105893   12.327590    3.748588
N                 6.822641   11.083400    4.376438
C                 7.039343   13.870336    7.107378
C                 8.313927   11.937140    2.716154
N                 6.830208   10.054700    6.839346
C                 6.674988   14.609968    8.233744
H                 5.812230   15.260986    8.213668
C                 8.884098   12.988508    8.158675
N                 9.854191    9.479820    5.058670
C                10.253766   12.922332    3.456107
C                 5.616462   10.236921    6.256802
C                 7.462177   14.488740    9.369654
H                 7.207612   15.033838   10.270720
C                 5.642318   10.642895    4.836602
C                 8.721640   12.040769    1.391557
H                 8.086148   11.692864    0.589350
C                 4.686394   10.892313    2.656473
H                 3.844291   10.817862    1.979337
C                12.048515    8.254242    3.856679
H                12.900541    7.796789    3.368169
C                12.230885    9.137009    4.916711
H                13.225720    9.372045    5.268374
C                 4.428057   10.015978    6.942816
H                 3.474033   10.199965    6.469156
C                 6.859409    9.551510    8.065303
C                 4.540983   10.531476    3.991421
H                 3.594986   10.157193    4.355485
C                 5.915538   11.346966    2.192762
H                 6.033979   11.644763    1.160740
C                 9.699232    8.572689    4.104688
C                 5.719667    9.299425    8.830615
H                 5.801507    8.901966    9.832569
C                 8.597867   13.686015    9.326104
H                 9.240327   13.603022   10.191126
C                 4.484076    9.564796    8.257850
H                 3.574062    9.397274    8.821478
C                10.758936    7.938741    3.453474
H                10.575415    7.218540    2.668448
C                10.747903   13.065734    2.158358
H                11.700801   13.543416    1.978134
C                 9.970345   12.588057    1.113234
H                10.321847   12.665924    0.091370
59
I 179
Fe                 8.459972   11.229097    5.687019
N                10.128722   11.364481    6.958289
C                11.213730   10.619961    6.701294
C                12.329512   10.668034    7.533878
C                12.300196   11.513429    8.637185
C                11.171639   12.286125    8.887215
C                10.087429   12.184936    8.018397
H                11.148851   12.959735    9.731873
H                13.154876   11.570430    9.300173
H                13.195008   10.050384    7.340597
C                 6.957303   11.429224    3.100865
I                11.375390   13.842425    5.010375
I                 5.928689   14.236888    5.278543
I                 8.767157    8.922795    8.887792
I                 7.740798    7.916796    3.599263
N                 8.061198   13.049994    7.059236
C                11.118752    9.724665    5.530140
N                 9.092726   12.322588    3.742448
N                 6.813549   11.083454    4.388507
C                 7.026984   13.878652    7.086968
C                 8.288636   11.941261    2.715961
N                 6.842317   10.047706    6.850305
C                 6.649909   14.616331    8.210523
H                 5.787410   15.267368    8.181987
C                 8.860014   12.995638    8.157219
N                 9.862906    9.486550    5.070083
C                10.237741   12.919008    3.442119
C                 5.623892   10.237190    6.279943
C                 7.424306   14.493328    9.354958
H                 7.159575   15.036775   10.254090
C                 5.637760   10.642365    4.859265
C                 8.680873   12.057574    1.387695
H                 8.036207   11.717498    0.589461
C                 4.662014   10.891293    2.687913
H                 3.814074   10.816080    2.018191
C                12.067540    8.250522    3.898298
H                12.923931    7.788605    3.421772
C                12.239937    9.135826    4.957840
H                13.231222    9.368686    5.320749
C                 4.440892   10.024537    6.977810
H                 3.483484   10.214875    6.513488
C                 6.880347    9.543752    8.075684
C                 4.528883   10.530036    4.023941
H                 3.586697   10.154549    4.396581
C                 5.886471   11.347747    2.213482
H                 5.995045   11.645919    1.180550
C                 9.716537    8.578091    4.115925
C                 5.746631    9.300043    8.852735
H                 5.835914    8.902280    9.853951
C                 8.560795   13.691217    9.322558
H                 9.193828   13.607144   10.194393
C                 4.507136    9.574024    8.292637
H                 3.601775    9.413362    8.865672
C                10.781971    7.938564    3.479785
H                10.605779    7.217028    2.694322
C                10.716163   13.075382    2.140068
H                11.666931   13.554736    1.953185
C                 9.925908   12.608164    1.099769
H                10.264889   12.696381    0.074522
59
I 180
Fe                 8.461627   11.227601    5.685353
N                10.119296   11.371440    6.969853
C                11.208079   10.628298    6.724274
C                12.315980   10.680033    7.566846
C                12.275028   11.527551    8.668250
C                11.142599   12.297991    8.906902
C                10.066342   12.192976    8.028449
H                11.110542   12.972836    9.750269
H                13.123610   11.587585    9.338769
H                13.184428   10.063662    7.382965
C                 6.936891   11.430747    3.112359
I                11.380636   13.820134    4.992294
I                 5.934922   14.250084    5.249854
I                 8.785702    8.903144    8.882760
I                 7.764375    7.932146    3.583868
N                 8.048313   13.056322    7.050046
C                11.124760    9.730194    5.554429
N                 9.080035   12.317505    3.737149
N                 6.804156   11.083779    4.401008
C                 7.012584   13.883248    7.069372
C                 8.264683   11.943673    2.716804
N                 6.851294   10.043612    6.862405
C                 6.621441   14.615833    8.191540
H                 5.757944   15.265197    8.156017
C                 8.835490   13.000378    8.156304
N                 9.873802    9.494041    5.080147
C                10.222630   12.914536    3.428821
C                 5.628953   10.240073    6.302916
C                 7.383490   14.490339    9.343932
H                 7.107710   15.029796   10.242146
C                 5.632168   10.643591    4.881642
C                 8.642924   12.069095    1.385283
H                 7.989843   11.734770    0.591481
C                 4.637954   10.893612    2.718821
H                 3.784398   10.818964    2.056210
C                12.088501    8.249137    3.937614
H                12.949187    7.783349    3.472740
C                12.250870    9.136844    4.996691
H                13.238497    9.367985    5.370427
C                 4.450842   10.036764    7.011753
H                 3.490662   10.233073    6.555654
C                 6.896893    9.540695    8.087954
C                 4.516115   10.531715    4.055670
H                 3.577150   10.156198    4.436367
C                 5.858396   11.350520    2.234394
H                 5.957935   11.649692    1.200871
C                 9.736127    8.584541    4.125582
C                 5.768623    9.306571    8.875914
H                 5.864373    8.909950    9.877003
C                 8.522367   13.691305    9.320791
H                 9.146385   13.605796   10.198977
C                 4.525976    9.588503    8.326894
H                 3.624835    9.435548    8.908614
C                10.807177    7.940174    3.504074
H                10.638382    7.217544    2.718014
C                10.686678   13.080817    2.122852
H                11.635639   13.561034    1.929118
C                 9.884777   12.621746    1.087858
H                10.212485   12.717539    0.059629
