59
Parent 140
Fe                 0.361698    0.343383   -0.040242
N                -0.273950   -0.039400    1.988313
C                 0.684250   -0.075111    2.931383
C                 0.376986   -0.422443    4.244755
C                -0.945704   -0.725642    4.558991
C                -1.929385   -0.648022    3.579071
C                -1.556163   -0.279067    2.286776
H                -2.963180   -0.851990    3.820905
H                -1.210082   -1.007669    5.570791
H                 1.143199   -0.461461    5.006248
H                 1.149967   -2.222593    1.857342
H                 3.330036    0.972016   -0.498527
H                 1.062283    3.288345    0.528209
H                -2.174564    1.180476   -1.854767
N                 2.139353    0.490318    1.114541
C                -2.485480   -0.047228    1.169796
N                 0.403596   -1.919417   -0.049465
N                -0.043502   -0.271175   -1.961178
C                 3.325645    0.789468    0.569226
C                -0.071845   -2.496863   -1.184268
N                 0.555109    2.106154   -1.095852
C                 4.485650    0.866418    1.329964
H                 5.426859    1.110593    0.854989
C                 2.042059    0.251512    2.445427
N                -1.904546    0.439342    0.051775
C                -0.294586   -1.569516   -2.287856
C                 0.743216   -2.708567    0.982942
C                 0.294805    2.023684   -2.453848
C                 4.398803    0.625822    2.697970
H                 5.281535    0.679389    3.323654
C                -0.043451    0.716722   -2.931016
C                -0.268958   -3.878715   -1.268085
H                -0.668112   -4.314398   -2.174420
C                -0.714280   -0.922158   -4.567491
H                -0.990726   -1.184288   -5.581348
C                -4.657671    0.090331    0.165690
H                -5.730289   -0.056088    0.209171
C                -3.860368   -0.249381    1.254416
H                -4.302853   -0.656902    2.153334
C                 0.371326    3.187736   -3.244736
H                 0.172901    3.126092   -4.307209
C                 0.874838    3.298834   -0.539650
C                -0.391515    0.385656   -4.248540
H                -0.407431    1.153418   -5.011938
C                -0.652561   -1.924064   -3.571017
H                -0.856534   -2.956401   -3.821985
C                -2.675516    0.778013   -0.986499
C                 0.959648    4.457778   -1.274576
H                 1.218233    5.390059   -0.789404
C                 3.164434    0.314289    3.263888
H                 3.083414    0.127032    4.325614
C                 0.701103    4.393212   -2.665545
H                 0.762735    5.288035   -3.274055
C                -4.058195    0.628242   -0.968706
H                -4.640261    0.923450   -1.832343
C                 0.596907   -4.085146    0.959603
H                 0.889466   -4.671419    1.821334
C                 0.061813   -4.680088   -0.187139
H                -0.083615   -5.752804   -0.237218
59
Parent 141
Fe                 0.350886    0.338592   -0.038708
N                -0.273194   -0.034140    1.994010
C                 0.688834   -0.064086    2.933282
C                 0.385706   -0.398760    4.250923
C                -0.936683   -0.695283    4.572843
C                -1.923990   -0.624879    3.595962
C                -1.554756   -0.269269    2.298767
H                -2.957157   -0.824802    3.843733
H                -1.197957   -0.966982    5.588269
H                 1.154704   -0.432973    5.009859
H                 1.092772   -2.230108    1.869802
H                 3.317972    0.961921   -0.514936
H                 1.046807    3.281206    0.543490
H                -2.183146    1.123234   -1.865562
N                 2.135693    0.487875    1.106116
C                -2.487237   -0.051268    1.181229
N                 0.382604   -1.922022   -0.050201
N                -0.033639   -0.269389   -1.966618
C                 3.319345    0.783684    0.553522
C                -0.073551   -2.496873   -1.194423
N                 0.550548    2.105461   -1.088266
C                 4.483470    0.862275    1.307811
H                 5.422417    1.103519    0.826896
C                 2.045109    0.255542    2.438554
N                -1.909192    0.416049    0.053277
C                -0.280895   -1.567145   -2.299032
C                 0.702503   -2.713772    0.986725
C                 0.300191    2.028059   -2.448298
C                 4.403625    0.627185    2.677185
H                 5.289742    0.682024    3.297961
C                -0.029634    0.721953   -2.933086
C                -0.269019   -3.878584   -1.284731
H                -0.652094   -4.312303   -2.198898
C                -0.679951   -0.913931   -4.580825
H                -0.946106   -1.173728   -5.598028
C                -4.661949    0.071275    0.180381
H                -5.734593   -0.073147    0.229423
C                -3.862026   -0.250209    1.272856
H                -4.302710   -0.641526    2.179815
C                 0.380470    3.195286   -3.234142
H                 0.189121    3.137517   -4.298146
C                 0.866333    3.296077   -0.525514
C                -0.364738    0.394021   -4.254677
H                -0.376617    1.164280   -5.015651
C                -0.625529   -1.918628   -3.586707
H                -0.826150   -2.950398   -3.842598
C                -2.682450    0.736571   -0.989177
C                 0.955374    4.457939   -1.255326
H                 1.210690    5.388381   -0.764918
C                 3.171764    0.319978    3.250928
H                 3.095873    0.137554    4.313886
C                 0.705430    4.398756   -2.648121
H                 0.770179    5.296041   -3.252678
C                -4.065177    0.587959   -0.965130
H                -4.649268    0.867869   -1.832475
C                 0.555979   -4.090190    0.957812
H                 0.832110   -4.678267    1.823729
C                 0.042158   -4.682520   -0.199908
H                -0.102458   -5.755096   -0.255079
59
Parent 142
Fe                 0.339012    0.335045   -0.036745
N                -0.272983   -0.028317    1.999798
C                 0.692996   -0.051700    2.935139
C                 0.394090   -0.371673    4.257396
C                -0.927939   -0.661011    4.587381
C                -1.918911   -0.599299    3.613559
C                -1.553866   -0.258576    2.311171
H                -2.951369   -0.794936    3.867575
H                -1.186050   -0.920833    5.606718
H                 1.165864   -0.399829    5.013779
H                 1.035614   -2.236907    1.881339
H                 3.304668    0.951984   -0.532036
H                 1.031508    3.274984    0.559006
H                -2.193776    1.063306   -1.875656
N                 2.131331    0.486106    1.097366
C                -2.489703   -0.056051    1.193097
N                 0.361629   -1.923648   -0.051027
N                -0.024386   -0.266288   -1.971441
C                 3.312311    0.777419    0.536963
C                -0.075484   -2.495693   -1.204287
N                 0.546145    2.105902   -1.080439
C                 4.481032    0.855640    1.284196
H                 5.417734    1.093089    0.797056
C                 2.047809    0.259557    2.431183
N                -1.915116    0.392328    0.055456
C                -0.267331   -1.563526   -2.309670
C                 0.661691   -2.718098    0.989951
C                 0.306194    2.033541   -2.442425
C                 4.408674    0.625012    2.654741
H                 5.298596    0.679319    3.270104
C                -0.015580    0.728381   -2.934656
C                -0.269596   -3.877199   -1.301072
H                -0.636760   -4.308799   -2.222723
C                -0.644264   -0.904507   -4.593706
H                -0.899320   -1.162019   -5.614324
C                -4.666885    0.046997    0.195113
H                -5.739285   -0.097312    0.249438
C                -3.864060   -0.254093    1.291402
H                -4.302455   -0.629545    2.206137
C                 0.391031    3.203797   -3.223280
H                 0.207098    3.149921   -4.288810
C                 0.858339    3.294306   -0.511130
C                -0.336736    0.403559   -4.260349
H                -0.343817    1.176209   -5.018975
C                -0.597797   -1.911924   -3.601929
H                -0.794721   -2.943128   -3.862871
C                -2.690976    0.692517   -0.991244
C                 0.952436    4.458957   -1.235864
H                 1.204771    5.387456   -0.740255
C                 3.179324    0.323331    3.236785
H                 3.109057    0.144663    4.300785
C                 0.711548    4.405136   -2.630469
H                 0.780067    5.304774   -3.231113
C                -4.073459    0.542633   -0.961263
H                -4.659826    0.805478   -1.832394
C                 0.514592   -4.094307    0.955430
H                 0.774159   -4.684315    1.825152
C                 0.021859   -4.683816   -0.212804
H                -0.122188   -5.756195   -0.273068
59
Parent 143
Fe                 0.326479    0.331380   -0.034838
N                -0.274120   -0.022089    2.005746
C                 0.695068   -0.037490    2.937896
C                 0.398757   -0.336403    4.265663
C                -0.923453   -0.615462    4.603671
C                -1.917119   -0.565325    3.631891
C                -1.554874   -0.244603    2.323636
H                -2.949294   -0.754263    3.892017
H                -1.179613   -0.858411    5.627651
H                 1.172462   -0.355040    5.020381
H                 0.986893   -2.240747    1.889546
H                 3.290510    0.941583   -0.547475
H                 1.016284    3.268753    0.574142
H                -2.205235    1.005148   -1.884897
N                 2.125722    0.484363    1.090000
C                -2.493480   -0.059434    1.204440
N                 0.344599   -1.923950   -0.053075
N                -0.016558   -0.262200   -1.976023
C                 3.304637    0.767848    0.521563
C                -0.074207   -2.493787   -1.214501
N                 0.541108    2.106725   -1.072901
C                 4.478850    0.838841    1.260931
H                 5.413780    1.070206    0.767501
C                 2.049353    0.260562    2.424599
N                -1.922206    0.370468    0.057774
C                -0.253589   -1.559315   -2.319987
C                 0.628521   -2.720449    0.991034
C                 0.310241    2.039835   -2.436438
C                 4.414338    0.608127    2.631843
H                 5.308892    0.655526    3.241036
C                -0.003718    0.735637   -2.936010
C                -0.264234   -3.875464   -1.317423
H                -0.616050   -4.305610   -2.245705
C                -0.610731   -0.894583   -4.605678
H                -0.855119   -1.149901   -5.629446
C                -4.672540    0.020656    0.208111
H                -5.744475   -0.125336    0.266882
C                -3.867172   -0.258671    1.308407
H                -4.303328   -0.619087    2.230218
C                 0.398067    3.213362   -3.211948
H                 0.220382    3.163656   -4.278758
C                 0.849388    3.292819   -0.496887
C                -0.311559    0.413848   -4.265350
H                -0.314606    1.188863   -5.021612
C                -0.570426   -1.904761   -3.616497
H                -0.762493   -2.935607   -3.882433
C                -2.700404    0.649446   -0.993188
C                 0.947061    4.460620   -1.216174
H                 1.196203    5.387137   -0.715261
C                 3.186856    0.315381    3.222382
H                 3.122812    0.135930    4.286678
C                 0.713922    4.412561   -2.612231
H                 0.784947    5.314821   -3.208646
C                -4.082413    0.496310   -0.958199
H                -4.670843    0.741294   -1.833129
C                 0.483687   -4.096708    0.951003
H                 0.729579   -4.688332    1.823597
C                 0.011126   -4.684204   -0.226583
H                -0.130117   -5.756669   -0.291755
59
Parent 144
Fe                 0.315052    0.325710   -0.033598
N                -0.274936   -0.016041    2.011334
C                 0.696959   -0.024159    2.940643
C                 0.403042   -0.304334    4.272998
C                -0.919345   -0.573639    4.618117
C                -1.915446   -0.533664    3.648290
C                -1.555629   -0.231503    2.334947
H                -2.947394   -0.716258    3.913779
H                -1.173750   -0.801316    5.646036
H                 1.178715   -0.314798    5.025868
H                 0.945122   -2.244466    1.894339
H                 3.277859    0.929229   -0.561380
H                 1.002683    3.260715    0.588234
H                -2.215640    0.952115   -1.892311
N                 2.120626    0.481752    1.083686
C                -2.496711   -0.062559    1.214852
N                 0.329566   -1.924689   -0.056440
N                -0.009959   -0.258672   -1.980849
C                 3.297612    0.757921    0.507936
C                -0.073648   -2.492354   -1.224836
N                 0.536910    2.106050   -1.066324
C                 4.476384    0.824383    1.240527
H                 5.409704    1.049928    0.741385
C                 2.050522    0.262475    2.419233
N                -1.928571    0.350399    0.060179
C                -0.242081   -1.555691   -2.330032
C                 0.599628   -2.723003    0.990164
C                 0.314549    2.045001   -2.431129
C                 4.418567    0.596211    2.612175
H                 5.316956    0.639292    3.216030
C                 0.006791    0.741990   -2.937745
C                -0.260422   -3.874141   -1.332892
H                -0.599109   -4.302934   -2.266665
C                -0.581745   -0.885261   -4.616828
H                -0.816881   -1.138273   -5.643321
C                -4.677467   -0.003787    0.220447
H                -5.748934   -0.151466    0.283333
C                -3.869732   -0.263119    1.324007
H                -4.303771   -0.609863    2.252014
C                 0.405888    3.221623   -3.201299
H                 0.234219    3.176151   -4.269299
C                 0.841826    3.289585   -0.483591
C                -0.289427    0.423401   -4.270119
H                -0.288637    1.200686   -5.024081
C                -0.547096   -1.898054   -3.630275
H                -0.735198   -2.928459   -3.900776
C                -2.708934    0.610033   -0.994248
C                 0.943434    4.460556   -1.197376
H                 1.189853    5.384917   -0.691149
C                 3.192851    0.311750    3.210435
H                 3.133862    0.133892    4.275334
C                 0.717887    4.418483   -2.594713
H                 0.791871    5.323324   -3.186852
C                -4.090467    0.453789   -0.954564
H                -4.680858    0.682494   -1.832569
C                 0.456338   -4.099194    0.945378
H                 0.690390   -4.692400    1.820150
C                 0.000885   -4.684736   -0.240035
H                -0.138222   -5.757220   -0.309366
59
Parent 145
Fe                 0.305221    0.317574   -0.033137
N                -0.274591   -0.010361    2.016405
C                 0.699873   -0.013251    2.942850
C                 0.408765   -0.280419    4.278480
C                -0.913572   -0.541970    4.629675
C                -1.912279   -0.508645    3.662184
C                -1.555121   -0.220481    2.344987
H                -2.943885   -0.686272    3.932326
H                -1.165907   -0.758838    5.660437
H                 1.186607   -0.286229    5.029174
H                 0.905166   -2.249848    1.897634
H                 3.267703    0.916410   -0.574041
H                 0.988975    3.250672    0.601082
H                -2.223981    0.904962   -1.897781
N                 2.116915    0.478338    1.077835
C                -2.498703   -0.064617    1.224703
N                 0.314613   -1.927036   -0.060421
N                -0.004152   -0.256768   -1.986022
C                 3.291892    0.749780    0.495900
C                -0.074605   -2.492422   -1.235152
N                 0.532769    2.103323   -1.060909
C                 4.473901    0.817381    1.223237
H                 5.405523    1.038950    0.719159
C                 2.052167    0.266061    2.414625
N                -1.933400    0.332464    0.062862
C                -0.232180   -1.553740   -2.339968
C                 0.571030   -2.727151    0.988505
C                 0.319027    2.048120   -2.426803
C                 4.421543    0.595555    2.596157
H                 5.322617    0.639560    3.195942
C                 0.016737    0.746298   -2.940118
C                -0.259602   -3.874181   -1.347629
H                -0.586453   -4.301546   -2.286260
C                -0.554781   -0.878003   -4.627791
H                -0.781149   -1.128804   -5.656782
C                -4.681344   -0.021640    0.233329
H                -5.752573   -0.169142    0.300467
C                -3.871349   -0.264284    1.339126
H                -4.303612   -0.597981    2.272703
C                 0.414375    3.227591   -3.191780
H                 0.249030    3.186213   -4.260960
C                 0.834300    3.284233   -0.471505
C                -0.268390    0.430853   -4.275161
H                -0.263544    1.210238   -5.026964
C                -0.526080   -1.893080   -3.643689
H                -0.710913   -2.922993   -3.918376
C                -2.715757    0.575829   -0.994054
C                 0.940115    4.458303   -1.179858
H                 1.183770    5.380499   -0.668361
C                 3.197771    0.316609    3.200970
H                 3.142620    0.144029    4.266973
C                 0.722617    4.422117   -2.578411
H                 0.799963    5.329421   -3.166341
C                -4.097049    0.418780   -0.949501
H                -4.689289    0.633746   -1.829724
C                 0.427767   -4.103082    0.939528
H                 0.650151   -4.697884    1.816256
C                -0.012263   -4.686536   -0.252924
H                -0.150452   -5.758897   -0.325898
59
Parent 146
Fe                 0.295912    0.308200   -0.033071
N                -0.274170   -0.004909    2.021237
C                 0.702652   -0.003523    2.944944
C                 0.414146   -0.258611    4.283495
C                -0.908255   -0.511963    4.640357
C                -1.909460   -0.483889    3.675183
C                -1.554685   -0.209081    2.354513
H                -2.940848   -0.656000    3.949680
H                -1.158702   -0.718726    5.673650
H                 1.194076   -0.260947    5.032048
H                 0.867732   -2.255590    1.899865
H                 3.259100    0.902505   -0.585439
H                 0.974447    3.240024    0.612962
H                -2.231339    0.861197   -1.902250
N                 2.113695    0.473822    1.072526
C                -2.500610   -0.064769    1.234278
N                 0.301062   -1.930092   -0.064894
N                 0.001230   -0.255665   -1.991278
C                 3.286964    0.740749    0.485147
C                -0.074348   -2.493387   -1.245664
N                 0.527620    2.099826   -1.056170
C                 4.471753    0.810050    1.207871
H                 5.401851    1.027802    0.699330
C                 2.053725    0.268769    2.410510
N                -1.937778    0.316427    0.065718
C                -0.222099   -1.552792   -2.349850
C                 0.544787   -2.731861    0.986099
C                 0.322100    2.050394   -2.422929
C                 4.424157    0.595022    2.582046
H                 5.327512    0.640515    3.178287
C                 0.025596    0.749609   -2.942712
C                -0.256748   -3.875242   -1.362395
H                -0.571875   -4.301368   -2.305586
C                -0.528771   -0.872009   -4.638507
H                -0.746622   -1.120726   -5.669823
C                -4.685150   -0.034428    0.246311
H                -5.756297   -0.180490    0.317683
C                -3.873096   -0.261955    1.353901
H                -4.303899   -0.582572    2.292694
C                 0.420652    3.232660   -3.182780
H                 0.261322    3.195255   -4.253031
C                 0.825459    3.278203   -0.460270
C                -0.248731    0.437204   -4.280151
H                -0.240395    1.218663   -5.029791
C                -0.505176   -1.889238   -3.656871
H                -0.686301   -2.918757   -3.935585
C                -2.721915    0.545028   -0.993255
C                 0.934652    4.455414   -1.163216
H                 1.175284    5.375531   -0.646558
C                 3.202092    0.321357    3.192670
H                 3.150172    0.154563    4.259777
C                 0.724744    4.425008   -2.562792
H                 0.804807    5.334779   -3.146535
C                -4.103130    0.388772   -0.943854
H                -4.697037    0.591195   -1.825920
C                 0.402337   -4.107577    0.932993
H                 0.613788   -4.703879    1.811402
C                -0.022409   -4.689189   -0.266135
H                -0.159034   -5.761502   -0.342672
59
Parent 147
Fe                 0.286477    0.298273   -0.033159
N                -0.274130    0.000265    2.025951
C                 0.704915    0.005560    2.946995
C                 0.418873   -0.237464    4.288314
C                -0.903683   -0.482019    4.650640
C                -1.907311   -0.458576    3.687756
C                -1.554726   -0.197296    2.363783
H                -2.938571   -0.624573    3.966453
H                -1.152377   -0.678647    5.686330
H                 1.200822   -0.236839    5.034766
H                 0.832521   -2.261371    1.901233
H                 3.251076    0.887142   -0.596151
H                 0.960469    3.229599    0.624060
H                -2.238650    0.819009   -1.905959
N                 2.110379    0.468313    1.067518
C                -2.502896   -0.063852    1.243744
N                 0.288756   -1.933438   -0.069711
N                 0.006255   -0.254793   -1.996349
C                 3.282177    0.730464    0.475096
C                -0.072901   -2.494741   -1.256296
N                 0.522138    2.096231   -1.051685
C                 4.469515    0.801460    1.193535
H                 5.398236    1.015198    0.680781
C                 2.054815    0.270619    2.406652
N                -1.942380    0.301380    0.068774
C                -0.211834   -1.552232   -2.359533
C                 0.520754   -2.736777    0.983061
C                 0.324297    2.052432   -2.419110
C                 4.426252    0.593527    2.568936
H                 5.331681    0.640574    3.161912
C                 0.033521    0.752614   -2.945157
C                -0.251747   -3.876824   -1.377249
H                -0.555157   -4.301839   -2.324774
C                -0.503820   -0.866372   -4.648748
H                -0.713503   -1.112998   -5.682240
C                -4.689341   -0.044670    0.259400
H                -5.760475   -0.188670    0.334972
C                -3.875314   -0.257778    1.368491
H                -4.304773   -0.565238    2.312263
C                 0.425634    3.237320   -3.174058
H                 0.271880    3.203695   -4.245258
C                 0.816588    3.272164   -0.449704
C                -0.230456    0.443304   -4.284739
H                -0.219216    1.226870   -5.032157
C                -0.484436   -1.885747   -3.669714
H                -0.661443   -2.914933   -3.952400
C                -2.728205    0.515879   -0.991978
C                 0.928785    4.452404   -1.147453
H                 1.166642    5.370479   -0.625889
C                 3.205704    0.325354    3.184960
H                 3.156671    0.164639    4.253151
C                 0.725789    4.427599   -2.547833
H                 0.808246    5.339724   -3.127553
C                -4.109410    0.361184   -0.937768
H                -4.704914    0.551578   -1.821427
C                 0.380075   -4.112342    0.925774
H                 0.581349   -4.710111    1.805570
C                -0.029396   -4.692280   -0.279761
H                -0.163681   -5.764628   -0.359866
59
Parent 148
Fe                 0.276803    0.288434   -0.033348
N                -0.274595    0.005684    2.030505
C                 0.706643    0.014531    2.948894
C                 0.423037   -0.216446    4.292847
C                -0.899722   -0.451613    4.660540
C                -1.905763   -0.432283    3.699989
C                -1.555315   -0.184758    2.372832
H                -2.936921   -0.591753    3.982822
H                -1.146700   -0.638082    5.698514
H                 1.206995   -0.213388    5.037185
H                 0.798410   -2.266806    1.902142
H                 3.243517    0.869795   -0.606639
H                 0.947382    3.220092    0.634708
H                -2.246482    0.774867   -1.909779
N                 2.106933    0.461908    1.062547
C                -2.505755   -0.062197    1.253129
N                 0.277433   -1.936668   -0.074697
N                 0.011168   -0.253682   -2.001108
C                 3.277503    0.718585    0.465312
C                -0.070322   -2.496014   -1.266944
N                 0.516671    2.093127   -1.047124
C                 4.467258    0.790976    1.179669
H                 5.394769    1.000136    0.662845
C                 2.055458    0.271865    2.402816
N                -1.947562    0.286061    0.071716
C                -0.201200   -1.551535   -2.368948
C                 0.498195   -2.741503    0.979666
C                 0.326045    2.054795   -2.415078
C                 4.427971    0.590587    2.556293
H                 5.335348    0.639017    3.146181
C                 0.040817    0.755906   -2.947233
C                -0.244806   -3.878421   -1.392137
H                -0.536339   -4.302406   -2.343847
C                -0.479766   -0.860376   -4.658398
H                -0.681700   -1.104814   -5.693932
C                -4.694209   -0.053901    0.272750
H                -5.765371   -0.195259    0.352706
C                -3.878168   -0.252116    1.383200
H                -4.306300   -0.545476    2.332019
C                 0.429990    3.242103   -3.165384
H                 0.281453    3.212051   -4.237428
C                 0.808149    3.266708   -0.439502
C                -0.213364    0.449818   -4.288739
H                -0.199839    1.235554   -5.033850
C                -0.463680   -1.881991   -3.682168
H                -0.636209   -2.910869   -3.968847
C                -2.735092    0.485845   -0.990721
C                 0.923230    4.449805   -1.132322
H                 1.158661    5.365866   -0.606121
C                 3.208734    0.328547    3.177471
H                 3.162340    0.174288    4.246739
C                 0.726575    4.430395   -2.533327
H                 0.811304    5.344729   -3.109224
C                -4.116322    0.333280   -0.931534
H                -4.713425    0.511094   -1.816727
C                 0.360077   -4.116971    0.918139
H                 0.551542   -4.716192    1.799129
C                -0.033822   -4.695341   -0.293652
H                -0.165113   -5.767785   -0.377355
59
Parent 149
Fe                 0.267039    0.278976   -0.033672
N                -0.275634    0.012002    2.034830
C                 0.707814    0.023689    2.950560
C                 0.426595   -0.195486    4.296977
C                -0.896437   -0.420489    4.669926
C                -1.904885   -0.404448    3.711766
C                -1.556523   -0.170769    2.381566
H                -2.935960   -0.556999    3.998658
H                -1.141729   -0.596961    5.710043
H                 1.212573   -0.190853    5.039174
H                 0.764946   -2.271406    1.902865
H                 3.236923    0.848488   -0.617178
H                 0.934722    3.211930    0.645115
H                -2.254724    0.727213   -1.914183
N                 2.103584    0.453910    1.057470
C                -2.509257   -0.059282    1.262318
N                 0.267242   -1.939515   -0.079748
N                 0.016120   -0.252170   -2.005486
C                 3.273297    0.703676    0.455598
C                -0.066169   -2.497032   -1.277530
N                 0.511110    2.090837   -1.042323
C                 4.465326    0.776989    1.166117
H                 5.391906    0.980409    0.645337
C                 2.055751    0.272336    2.398925
N                -1.953332    0.270240    0.074303
C                -0.189891   -1.550540   -2.378037
C                 0.477088   -2.745679    0.976128
C                 0.327158    2.057774   -2.410684
C                 4.429515    0.585172    2.544040
H                 5.338708    0.634696    3.131041
C                 0.047432    0.759727   -2.948820
C                -0.235129   -3.879893   -1.406977
H                -0.514322   -4.303008   -2.362772
C                -0.456731   -0.853793   -4.667338
H                -0.651486   -1.095916   -5.704769
C                -4.699807   -0.061882    0.286200
H                -5.771059   -0.199800    0.370765
C                -3.881762   -0.244123    1.397979
H                -4.308652   -0.521789    2.352030
C                 0.433208    3.247347   -3.156586
H                 0.289453    3.220656   -4.229367
C                 0.799721    3.262227   -0.429475
C                -0.197687    0.456988   -4.292024
H                -0.182718    1.244975   -5.034733
C                -0.442721   -1.877794   -3.694161
H                -0.610328   -2.906394   -3.984869
C                -2.742532    0.454060   -0.989846
C                 0.917237    4.448055   -1.117620
H                 1.150338    5.362188   -0.587036
C                 3.211264    0.330589    3.170159
H                 3.167165    0.183542    4.240542
C                 0.726319    4.433798   -2.519079
H                 0.812929    5.350233   -3.091341
C                -4.123838    0.304385   -0.925490
H                -4.722492    0.468512   -1.812268
C                 0.342613   -4.121131    0.910340
H                 0.524498   -4.721721    1.792421
C                -0.034944   -4.698154   -0.307637
H                -0.162298   -5.770786   -0.394953
59
Parent 150
Fe                 0.257634    0.269276   -0.034168
N                -0.276739    0.018990    2.038764
C                 0.708950    0.033058    2.951810
C                 0.430062   -0.174533    4.300542
C                -0.893244   -0.389024    4.678588
C                -1.904090   -0.375781    3.722845
C                -1.557808   -0.155865    2.389771
H                -2.935074   -0.521279    4.013674
H                -1.136848   -0.555695    5.720714
H                 1.218011   -0.168806    5.040638
H                 0.730582   -2.276081    1.903556
H                 3.231756    0.824985   -0.627747
H                 0.922473    3.204256    0.655670
H                -2.262620    0.678550   -1.918516
N                 2.100733    0.445014    1.052114
C                -2.512814   -0.055470    1.271075
N                 0.257299   -1.942646   -0.084813
N                 0.021115   -0.250826   -2.009515
C                 3.269848    0.687267    0.445937
C                -0.061299   -2.498321   -1.288065
N                 0.505712    2.088649   -1.037078
C                 4.463901    0.761709    1.152992
H                 5.389718    0.958937    0.628476
C                 2.056138    0.272614    2.394802
N                -1.959071    0.254633    0.076684
C                -0.178290   -1.549715   -2.386847
C                 0.455956   -2.750080    0.972545
C                 0.327909    2.060771   -2.405746
C                 4.431121    0.579244    2.532233
H                 5.341930    0.630054    3.116619
C                 0.053637    0.763545   -2.949885
C                -0.224016   -3.881690   -1.421818
H                -0.490339   -4.303971   -2.381656
C                -0.434578   -0.846988   -4.675658
H                -0.622621   -1.086601   -5.714888
C                -4.705392   -0.068900    0.299225
H                -5.776750   -0.203054    0.388314
C                -3.885445   -0.234763    1.412235
H                -4.311183   -0.496125    2.371359
C                 0.435432    3.252568   -3.147335
H                 0.296038    3.229144   -4.220759
C                 0.791311    3.257969   -0.419238
C                -0.183027    0.464369   -4.294626
H                -0.167164    1.254695   -5.034831
C                -0.421880   -1.873535   -3.705787
H                -0.584422   -2.901820   -4.000597
C                -2.749817    0.422012   -0.989087
C                 0.910611    4.446512   -1.102816
H                 1.141247    5.358799   -0.567980
C                 3.213645    0.332619    3.162938
H                 3.171512    0.193349    4.234437
C                 0.724915    4.437298   -2.504588
H                 0.812857    5.355820   -3.073282
C                -4.131214    0.275562   -0.919662
H                -4.731346    0.425549   -1.807936
C                 0.325735   -4.125542    0.902445
H                 0.497835   -4.727497    1.785550
C                -0.034593   -4.701270   -0.321727
H                -0.157393   -5.774129   -0.412708
59
Parent 151
Fe                 0.248812    0.258588   -0.034860
N                -0.277456    0.025665    2.042151
C                 0.710411    0.042086    2.952560
C                 0.433821   -0.154558    4.303422
C                -0.889629   -0.359297    4.686238
C                -1.902806   -0.348800    3.732859
C                -1.558649   -0.141849    2.397188
H                -2.933630   -0.487789    4.027391
H                -1.131516   -0.516766    5.730190
H                 1.223597   -0.147641    5.041555
H                 0.697524   -2.281750    1.903315
H                 3.227592    0.805857   -0.637449
H                 0.911660    3.195984    0.666318
H                -2.269656    0.630969   -1.922201
N                 2.098320    0.437589    1.046713
C                -2.515894   -0.052163    1.279168
N                 0.247364   -1.946655   -0.090122
N                 0.026211   -0.250213   -2.013391
C                 3.266793    0.674280    0.436981
C                -0.057677   -2.500246   -1.298470
N                 0.501321    2.085579   -1.031578
C                 4.462500    0.750849    1.141072
H                 5.387445    0.943453    0.613294
C                 2.056754    0.273742    2.390522
N                -1.964272    0.239171    0.078960
C                -0.167896   -1.549458   -2.395340
C                 0.435089   -2.755445    0.968491
C                 0.329530    2.062934   -2.400494
C                 4.432554    0.576668    2.521402
H                 5.344705    0.629390    3.103524
C                 0.060007    0.766641   -2.950691
C                -0.215271   -3.884008   -1.436210
H                -0.469758   -4.305288   -2.399707
C                -0.414404   -0.840414   -4.683395
H                -0.596538   -1.077274   -5.724286
C                -4.710366   -0.075838    0.311464
H                -5.781823   -0.206236    0.404784
C                -3.888637   -0.225993    1.425458
H                -4.313287   -0.471569    2.389193
C                 0.438816    3.256817   -3.137844
H                 0.303732    3.236626   -4.211871
C                 0.784178    3.252790   -0.408871
C                -0.169137    0.471343   -4.296756
H                -0.152286    1.264001   -5.034442
C                -0.403304   -1.869509   -3.716949
H                -0.561816   -2.897310   -4.015768
C                -2.756425    0.390673   -0.988181
C                 0.905469    4.443970   -1.087972
H                 1.133854    5.354359   -0.548938
C                 3.215916    0.336263    3.155996
H                 3.175545    0.204087    4.228453
C                 0.724977    4.439799   -2.489974
H                 0.814451    5.360336   -3.055149
C                -4.137903    0.247491   -0.913985
H                -4.739454    0.383831   -1.803489
C                 0.308134   -4.130792    0.894299
H                 0.470729   -4.734242    1.778175
C                -0.036345   -4.704968   -0.335578
H                -0.155430   -5.777951   -0.429985
59
Parent 152
Fe                 0.240483    0.247042   -0.035529
N                -0.277670    0.031459    2.045153
C                 0.712312    0.050550    2.952978
C                 0.438019   -0.135550    4.305834
C                -0.885428   -0.331580    4.693110
C                -1.900872   -0.324137    3.742027
C                -1.558910   -0.129374    2.404004
H                -2.931464   -0.457255    4.040048
H                -1.125564   -0.480311    5.738743
H                 1.229485   -0.126966    5.042133
H                 0.664967   -2.288894    1.902545
H                 3.223534    0.791451   -0.646530
H                 0.901909    3.187945    0.676948
H                -2.275531    0.586855   -1.924687
N                 2.096127    0.431812    1.041332
C                -2.518307   -0.049675    1.286747
N                 0.237184   -1.951777   -0.095399
N                 0.032098   -0.250523   -2.016948
C                 3.263733    0.664960    0.428467
C                -0.055219   -2.502994   -1.308583
N                 0.497655    2.081774   -1.025719
C                 4.460920    0.744544    1.129769
H                 5.384775    0.934127    0.598985
C                 2.057659    0.275680    2.386135
N                -1.968690    0.224466    0.081463
C                -0.158067   -1.549936   -2.403416
C                 0.413778   -2.762101    0.964244
C                 0.331907    2.064166   -2.394866
C                 4.433915    0.577416    2.510975
H                 5.347291    0.632592    3.090948
C                 0.067070    0.768817   -2.951111
C                -0.209072   -3.886996   -1.450138
H                -0.452545   -4.307035   -2.417033
C                -0.394904   -0.834397   -4.690575
H                -0.571591   -1.068340   -5.733043
C                -4.714463   -0.082480    0.322891
H                -5.786007   -0.209309    0.419992
C                -3.891129   -0.218424    1.437599
H                -4.314775   -0.449530    2.405323
C                 0.442924    3.259952   -3.128232
H                 0.312170    3.242747   -4.202829
C                 0.777772    3.247047   -0.398482
C                -0.155053    0.477596   -4.298396
H                -0.137113    1.272572   -5.033548
C                -0.385973   -1.865992   -3.727589
H                -0.541459   -2.893157   -4.030317
C                -2.762061    0.361515   -0.986761
C                 0.900970    4.440700   -1.073391
H                 1.127114    5.349267   -0.530339
C                 3.218322    0.341411    3.149093
H                 3.179761    0.215478    4.222358
C                 0.725666    4.441337   -2.475553
H                 0.816612    5.363762   -3.037392
C                -4.143606    0.221503   -0.908245
H                -4.746498    0.345443   -1.798643
C                 0.288844   -4.137200    0.886083
H                 0.441854   -4.742305    1.770530
C                -0.040935   -4.709480   -0.349139
H                -0.157377   -5.782460   -0.446835
59
Parent 153
Fe                 0.232031    0.235340   -0.036116
N                -0.277813    0.036822    2.047924
C                 0.714355    0.058126    2.953091
C                 0.442508   -0.118285    4.307775
C                -0.880815   -0.306299    4.699358
C                -1.898600   -0.301508    3.750654
C                -1.559012   -0.117764    2.410526
H                -2.928887   -0.429215    4.052069
H                -1.119069   -0.447091    5.746518
H                 1.235683   -0.108215    5.042213
H                 0.632826   -2.296477    1.901751
H                 3.218790    0.780233   -0.655495
H                 0.890479    3.180653    0.687357
H                -2.280780    0.547334   -1.925818
N                 2.093640    0.426971    1.035824
C                -2.520554   -0.046744    1.294213
N                 0.227162   -1.957470   -0.100333
N                 0.038778   -0.251684   -2.020113
C                 3.260155    0.657654    0.419878
C                -0.052628   -2.506432   -1.318134
N                 0.493425    2.077672   -1.019805
C                 4.458931    0.739995    1.118217
H                 5.381498    0.927431    0.584425
C                 2.058591    0.277390    2.381477
N                -1.972795    0.211466    0.084450
C                -0.147617   -1.551269   -2.410981
C                 0.392591   -2.769266    0.960259
C                 0.334205    2.064627   -2.389201
C                 4.435224    0.578499    2.500088
H                 5.349929    0.635806    3.077757
C                 0.074858    0.769986   -2.951299
C                -0.203133   -3.890653   -1.463245
H                -0.435752   -4.309501   -2.433340
C                -0.373911   -0.829610   -4.697390
H                -0.544773   -1.060780   -5.741426
C                -4.718313   -0.086327    0.334116
H                -5.789998   -0.209156    0.434690
C                -3.893505   -0.209999    1.449241
H                -4.316260   -0.427666    2.420447
C                 0.446527    3.262137   -3.118899
H                 0.320497    3.247530   -4.194076
C                 0.769871    3.241351   -0.388323
C                -0.139681    0.482667   -4.299795
H                -0.120522    1.279849   -5.032510
C                -0.367638   -1.863483   -3.737713
H                -0.520163   -2.890030   -4.044178
C                -2.767242    0.335925   -0.984538
C                 0.894477    4.437332   -1.059367
H                 1.117635    5.344350   -0.512489
C                 3.220875    0.345936    3.141724
H                 3.184383    0.225195    4.215649
C                 0.724872    4.442285   -2.461699
H                 0.816906    5.366474   -3.020437
C                -4.148915    0.199743   -0.901989
H                -4.753094    0.312848   -1.792943
C                 0.269426   -4.144089    0.878376
H                 0.412867   -4.750763    1.763341
C                -0.045940   -4.714550   -0.361896
H                -0.160039   -5.787499   -0.462666
59
Parent 154
Fe                 0.222793    0.224309   -0.036543
N                -0.278609    0.042210    2.050512
C                 0.715852    0.064689    2.952906
C                 0.446633   -0.103392    4.309207
C                -0.876489   -0.283825    4.704965
C                -1.896727   -0.280692    3.758765
C                -1.559686   -0.106469    2.416791
H                -2.926649   -0.403370    4.063501
H                -1.112714   -0.417829    5.753472
H                 1.241597   -0.092611    5.041701
H                 0.602719   -2.303285    1.901253
H                 3.212676    0.771458   -0.664502
H                 0.877998    3.174227    0.697125
H                -2.285927    0.511370   -1.926085
N                 2.090146    0.422772    1.030130
C                -2.523340   -0.042659    1.301558
N                 0.218292   -1.962934   -0.104615
N                 0.046392   -0.253278   -2.022738
C                 3.255419    0.651373    0.411042
C                -0.048748   -2.510070   -1.326699
N                 0.488637    2.073724   -1.014162
C                 4.456038    0.735198    1.106118
H                 5.377190    0.920814    0.569240
C                 2.058884    0.278210    2.376469
N                -1.977204    0.200186    0.087744
C                -0.136115   -1.553126   -2.417712
C                 0.373290   -2.775922    0.956894
C                 0.336116    2.064719   -2.383775
C                 4.436035    0.577622    2.488427
H                 5.352284    0.635962    3.063539
C                 0.082975    0.770486   -2.951265
C                -0.195397   -3.894595   -1.474977
H                -0.417188   -4.312537   -2.448013
C                -0.352184   -0.826002   -4.703481
H                -0.517269   -1.054686   -5.748975
C                -4.722632   -0.086398    0.345079
H                -5.794549   -0.204355    0.448887
C                -3.896522   -0.199414    1.460455
H                -4.318580   -0.404016    2.434789
C                 0.449241    3.263772   -3.110161
H                 0.328057    3.251400   -4.185896
C                 0.760865    3.236083   -0.378778
C                -0.123963    0.486696   -4.300841
H                -0.103988    1.285915   -5.031292
C                -0.348286   -1.861867   -3.746861
H                -0.497714   -2.887893   -4.056730
C                -2.772542    0.313514   -0.981844
C                 0.886402    4.434226   -1.046314
H                 1.106166    5.339941   -0.495899
C                 3.223051    0.348219    3.133687
H                 3.188935    0.231370    4.208113
C                 0.722560    4.442993   -2.448791
H                 0.815273    5.368812   -3.004694
C                -4.154438    0.182253   -0.895505
H                -4.759802    0.285744   -1.786806
C                 0.252584   -4.150544    0.871663
H                 0.387086   -4.758527    1.757123
C                -0.048525   -4.719592   -0.373245
H                -0.159856   -5.792573   -0.476766
59
Parent 155
Fe                 0.212365    0.214668   -0.036673
N                -0.280326    0.047685    2.053039
C                 0.716629    0.070700    2.952430
C                 0.450362   -0.090050    4.310231
C                -0.872443   -0.263326    4.710217
C                -1.895338   -0.261246    3.766741
C                -1.561141   -0.095451    2.423058
H                -2.924798   -0.379280    4.074866
H                -1.106388   -0.391391    5.759975
H                 1.247253   -0.079069    5.040633
H                 0.573343   -2.309119    1.901419
H                 3.204657    0.764528   -0.674097
H                 0.865611    3.168820    0.706240
H                -2.291669    0.477195   -1.925539
N                 2.085249    0.419259    1.023971
C                -2.526934   -0.038084    1.309030
N                 0.210128   -1.967650   -0.108058
N                 0.055089   -0.254620   -2.024627
C                 3.249090    0.645757    0.401445
C                -0.043776   -2.513280   -1.334182
N                 0.483880    2.070504   -1.008840
C                 4.451908    0.729698    1.092788
H                 5.371488    0.913487    0.552581
C                 2.058287    0.278454    2.370880
N                -1.982375    0.190000    0.091485
C                -0.123563   -1.554805   -2.423465
C                 0.354977   -2.781681    0.954326
C                 0.338273    2.065062   -2.378607
C                 4.436157    0.574695    2.475365
H                 5.354252    0.632938    3.047536
C                 0.091707    0.770974   -2.950916
C                -0.186100   -3.898172   -1.485414
H                -0.396843   -4.315384   -2.461233
C                -0.329760   -0.822853   -4.708726
H                -0.489220   -1.049323   -5.755556
C                -4.727657   -0.085367    0.356015
H                -5.799805   -0.198361    0.462862
C                -3.900322   -0.188300    1.471551
H                -4.321695   -0.380243    2.448749
C                 0.452184    3.265437   -3.102035
H                 0.335954    3.255014   -4.178310
C                 0.751955    3.231662   -0.369873
C                -0.107734    0.490364   -4.301417
H                -0.087278    1.291465   -5.029769
C                -0.328003   -1.860406   -3.754890
H                -0.474337   -2.885989   -4.067827
C                -2.778521    0.292559   -0.978621
C                 0.878506    4.431754   -1.034237
H                 1.094941    5.336307   -0.480590
C                 3.224710    0.348549    3.124580
H                 3.193404    0.234540    4.199390
C                 0.720403    4.443908   -2.436832
H                 0.813779    5.371190   -2.990162
C                -4.160627    0.166259   -0.888698
H                -4.767153    0.260491   -1.780218
C                 0.237349   -4.156166    0.865971
H                 0.363188   -4.765274    1.751921
C                -0.049283   -4.724086   -0.383303
H                -0.157445   -5.797142   -0.489387
59
Parent 156
Fe                 0.162449    0.247678   -0.025148
N                -0.309907    0.052909    2.059369
C                 0.698298    0.070817    2.945791
C                 0.444655   -0.077156    4.307307
C                -0.877035   -0.231356    4.720803
C                -1.910757   -0.225466    3.788371
C                -1.588322   -0.073316    2.440213
H                -2.938231   -0.330850    4.107820
H                -1.101750   -0.348716    5.773824
H                 1.249096   -0.070971    5.029701
H                 0.530916   -2.290776    1.930455
H                 3.123778    0.703883   -0.731370
H                 0.809938    3.201478    0.721486
H                -2.318719    0.443018   -1.915220
N                 2.038270    0.395029    0.993302
C                -2.558447   -0.019298    1.328764
N                 0.213788   -1.951150   -0.087377
N                 0.094247   -0.239319   -2.004017
C                 3.192839    0.585402    0.343188
C                 0.003395   -2.500748   -1.317868
N                 0.461138    2.097690   -0.995816
C                 4.412390    0.631740    1.008225
H                 5.325766    0.786236    0.448701
C                 2.034461    0.251411    2.340612
N                -2.015056    0.191342    0.106766
C                -0.064072   -1.542028   -2.408212
C                 0.346128   -2.763643    0.976851
C                 0.340956    2.084996   -2.367671
C                 4.421144    0.477925    2.391313
H                 5.353206    0.508081    2.942688
C                 0.123508    0.785547   -2.935885
C                -0.109284   -3.887592   -1.475271
H                -0.285644   -4.307336   -2.456712
C                -0.245524   -0.816510   -4.698191
H                -0.386393   -1.047192   -5.746754
C                -4.758627   -0.072783    0.376294
H                -5.831211   -0.179340    0.485257
C                -3.931817   -0.161244    1.494000
H                -4.353106   -0.336598    2.474510
C                 0.456088    3.284282   -3.093666
H                 0.358808    3.269329   -4.171746
C                 0.711833    3.262446   -0.356316
C                -0.051714    0.499216   -4.288933
H                -0.035540    1.300601   -5.017082
C                -0.242744   -1.852260   -3.741139
H                -0.371457   -2.880159   -4.053891
C                -2.809420    0.276223   -0.966163
C                 0.841269    4.460844   -1.022817
H                 1.044388    5.368727   -0.469605
C                 3.218326    0.287135    3.068248
H                 3.207397    0.171514    4.143364
C                 0.703928    4.466724   -2.428102
H                 0.798954    5.392841   -2.983125
C                -4.191757    0.153994   -0.873527
H                -4.799126    0.232967   -1.765903
C                 0.257104   -4.140641    0.884898
H                 0.371835   -4.747741    1.773751
C                 0.013634   -4.712640   -0.370708
H                -0.071724   -5.787389   -0.480447
59
Parent 157
Fe                 0.144237    0.264855   -0.020686
N                -0.309205    0.072744    2.065530
C                 0.708122    0.082713    2.941614
C                 0.464112   -0.047161    4.306793
C                -0.856426   -0.176216    4.732996
C                -1.898636   -0.167207    3.809709
C                -1.585939   -0.034193    2.457343
H                -2.924476   -0.257172    4.139037
H                -1.073484   -0.279279    5.789114
H                 1.274838   -0.048346    5.022216
H                 0.406152   -2.284984    1.952138
H                 3.109746    0.562228   -0.775283
H                 0.654340    3.259882    0.736810
H                -2.331818    0.415366   -1.902284
N                 2.035151    0.336488    0.969670
C                -2.562487    0.009723    1.350570
N                 0.183685   -1.943344   -0.078060
N                 0.121925   -0.226119   -1.995678
C                 3.186822    0.470457    0.301247
C                 0.034162   -2.492047   -1.316618
N                 0.413637    2.127485   -0.982915
C                 4.415049    0.492959    0.951712
H                 5.326516    0.601667    0.378486
C                 2.041923    0.222765    2.319855
N                -2.024528    0.201134    0.122940
C                -0.003645   -1.531212   -2.407043
C                 0.274764   -2.756739    0.989364
C                 0.333057    2.104862   -2.358134
C                 4.434775    0.376477    2.338356
H                 5.373772    0.391711    2.878469
C                 0.161270    0.799984   -2.927960
C                -0.051523   -3.879893   -1.482720
H                -0.177022   -4.299361   -2.471970
C                -0.120061   -0.807506   -4.702066
H                -0.222232   -1.040119   -5.754682
C                -4.765240   -0.062600    0.406130
H                -5.837268   -0.169196    0.520384
C                -3.934982   -0.130249    1.522948
H                -4.352634   -0.290181    2.507699
C                 0.433681    3.303722   -3.088026
H                 0.369995    3.280099   -4.168348
C                 0.597869    3.306142   -0.344574
C                 0.035316    0.510336   -4.286271
H                 0.058937    1.312104   -5.013666
C                -0.131850   -1.843421   -3.744702
H                -0.234422   -2.872944   -4.061549
C                -2.821353    0.265437   -0.949393
C                 0.707382    4.504410   -1.014535
H                 0.855920    5.422171   -0.460269
C                 3.234704    0.240302    3.033344
H                 3.233202    0.150488    4.110994
C                 0.619993    4.497554   -2.423736
H                 0.701400    5.423106   -2.981870
C                -4.203146    0.141791   -0.849861
H                -4.814029    0.202242   -1.741259
C                 0.207709   -4.134797    0.890745
H                 0.287779   -4.742467    1.783013
C                 0.032555   -4.706652   -0.375794
H                -0.031543   -5.782193   -0.492078
59
Parent 158
Fe                 0.203955    0.213579   -0.035258
N                -0.271002    0.115220    2.035999
C                 0.746261    0.105030    2.915862
C                 0.496484    0.014582    4.283120
C                -0.827041   -0.055891    4.712277
C                -1.867404   -0.029075    3.788049
C                -1.551103    0.062914    2.433743
H                -2.895945   -0.076282    4.117756
H                -1.047280   -0.128711    5.770241
H                 1.306138   -0.003148    4.999304
H                 0.322367   -2.315131    1.944060
H                 3.209530    0.327659   -0.792241
H                 0.380639    3.205757    0.807523
H                -2.280613    0.391423   -1.933141
N                 2.100592    0.233867    0.946608
C                -2.528070    0.118259    1.329604
N                 0.195808   -1.984903   -0.094897
N                 0.138404   -0.266956   -2.003092
C                 3.265607    0.288896    0.288834
C                 0.105132   -2.534536   -1.337695
N                 0.284443    2.087850   -0.936994
C                 4.486181    0.293991    0.953794
H                 5.407332    0.339092    0.387604
C                 2.088920    0.176978    2.300891
N                -1.981093    0.230716    0.098248
C                 0.076019   -1.568344   -2.428381
C                 0.247881   -2.793544    0.977652
C                 0.232592    2.079995   -2.318118
C                 4.486112    0.242281    2.344187
H                 5.418481    0.247384    2.895807
C                 0.152656    0.778700   -2.914401
C                 0.056137   -3.921999   -1.508070
H                -0.018495   -4.342733   -2.502029
C                -0.000892   -0.817893   -4.714671
H                -0.060757   -1.041021   -5.772672
C                -4.733123    0.142464    0.390153
H                -5.809457    0.105386    0.507620
C                -3.906329    0.068587    1.508869
H                -4.330642   -0.025305    2.499219
C                 0.260735    3.297861   -3.024331
H                 0.225713    3.289822   -4.106278
C                 0.350963    3.266152   -0.274536
C                 0.078793    0.498864   -4.281957
H                 0.082658    1.308950   -5.000634
C                 0.001731   -1.870480   -3.770786
H                -0.050721   -2.898958   -4.102913
C                -2.774403    0.303396   -0.975236
C                 0.376886    4.479977   -0.922989
H                 0.429872    5.397671   -0.351584
C                 3.273795    0.182045    3.027998
H                 3.257608    0.140446    4.108329
C                 0.333069    4.489659   -2.335963
H                 0.355004    5.428645   -2.876919
C                -4.161228    0.264948   -0.871993
H                -4.768585    0.328174   -1.765676
C                 0.207591   -4.173204    0.876489
H                 0.252572   -4.780429    1.771503
C                 0.106514   -4.747141   -0.396270
H                 0.069555   -5.823730   -0.514426
59
Parent 159
Fe                 0.193468    0.202118   -0.035435
N                -0.272351    0.119523    2.038228
C                 0.747063    0.113037    2.915373
C                 0.500559    0.033667    4.283936
C                -0.822080   -0.029830    4.716882
C                -1.864920   -0.007171    3.795174
C                -1.551818    0.073547    2.439505
H                -2.892720   -0.049209    4.127929
H                -1.039857   -0.093961    5.775921
H                 1.312093    0.019486    4.998101
H                 0.294482   -2.322328    1.939596
H                 3.196288    0.314441   -0.802226
H                 0.359654    3.193978    0.817153
H                -2.288250    0.359891   -1.929196
N                 2.094192    0.229433    0.941155
C                -2.531334    0.122008    1.337007
N                 0.188054   -1.990454   -0.100267
N                 0.143810   -0.268552   -2.005276
C                 3.256730    0.280003    0.278766
C                 0.109717   -2.537947   -1.345330
N                 0.277311    2.081733   -0.931813
C                 4.479868    0.285808    0.939075
H                 5.398919    0.327185    0.369196
C                 2.087707    0.178434    2.295590
N                -1.986813    0.220372    0.103267
C                 0.087726   -1.569795   -2.433956
C                 0.230653   -2.800336    0.972018
C                 0.234893    2.078962   -2.312801
C                 4.485062    0.239305    2.329656
H                 5.419582    0.244679    2.877629
C                 0.161608    0.778997   -2.913980
C                 0.064837   -3.925414   -1.517803
H                 0.000310   -4.344945   -2.512999
C                 0.025812   -0.813810   -4.718886
H                -0.025608   -1.034376   -5.777857
C                -4.737898    0.143817    0.401038
H                -5.814126    0.111747    0.520902
C                -3.909377    0.078922    1.519125
H                -4.332254   -0.003065    2.511142
C                 0.265862    3.298861   -3.014852
H                 0.238314    3.294255   -4.097035
C                 0.337207    3.257660   -0.264884
C                 0.098452    0.502706   -4.282152
H                 0.105250    1.314553   -4.998831
C                 0.024394   -1.868474   -3.777872
H                -0.022948   -2.896285   -4.112964
C                -2.781502    0.283855   -0.969833
C                 0.365701    4.473944   -0.909031
H                 0.413382    5.389673   -0.334008
C                 3.275231    0.184086    3.018307
H                 3.262793    0.146730    4.098862
C                 0.331612    4.488591   -2.321896
H                 0.355863    5.429475   -2.859439
C                -4.168198    0.250640   -0.863578
H                -4.777216    0.305956   -1.756644
C                 0.193359   -4.179724    0.868267
H                 0.230188   -4.788469    1.762611
C                 0.105902   -4.751824   -0.406675
H                 0.071905   -5.828306   -0.526701
59
Parent 160
Fe                 0.181419    0.191649   -0.035304
N                -0.275072    0.123338    2.040898
C                 0.746572    0.119195    2.915161
C                 0.503482    0.048414    4.284805
C                -0.818259   -0.008944    4.721423
C                -1.863661    0.011109    3.802374
C                -1.553831    0.082827    2.445525
H                -2.890678   -0.026405    4.138123
H                -1.033475   -0.066269    5.781378
H                 1.316939    0.036525    4.996861
H                 0.268940   -2.328350    1.935770
H                 3.179920    0.304449   -0.812426
H                 0.343105    3.183298    0.825023
H                -2.296665    0.333357   -1.924341
N                 2.085843    0.225885    0.935883
C                -2.535789    0.125939    1.344658
N                 0.180620   -1.995346   -0.104733
N                 0.149928   -0.269965   -2.006946
C                 3.245453    0.273408    0.268373
C                 0.114763   -2.541033   -1.351790
N                 0.271947    2.076045   -0.927643
C                 4.471413    0.280135    0.923515
H                 5.388102    0.319008    0.349667
C                 2.085031    0.179412    2.290375
N                -1.993632    0.212035    0.108827
C                 0.099325   -1.571243   -2.438483
C                 0.215306   -2.806237    0.967325
C                 0.238100    2.077833   -2.308340
C                 4.482448    0.237527    2.314213
H                 5.419337    0.243378    2.858127
C                 0.170602    0.778941   -2.913661
C                 0.075147   -3.928604   -1.525959
H                 0.020818   -4.347223   -2.522170
C                 0.050673   -0.810742   -4.722273
H                 0.006708   -1.029173   -5.782011
C                -4.743702    0.146430    0.411857
H                -5.819815    0.119018    0.533861
C                -3.913599    0.089003    1.529282
H                -4.335126    0.017395    2.522680
C                 0.272171    3.299374   -3.006816
H                 0.251130    3.297713   -4.089149
C                 0.327119    3.249849   -0.256926
C                 0.116892    0.505701   -4.282151
H                 0.126126    1.319030   -4.997130
C                 0.045788   -1.866976   -3.783684
H                 0.002946   -2.894241   -4.121185
C                -2.789562    0.267819   -0.963844
C                 0.358796    4.468269   -0.897306
H                 0.402648    5.382219   -0.319149
C                 3.275469    0.185767    3.008197
H                 3.267279    0.151669    4.088923
C                 0.332956    4.487297   -2.309934
H                 0.359737    5.429799   -2.844503
C                -4.176112    0.239542   -0.854861
H                -4.786726    0.288188   -1.747209
C                 0.182372   -4.185389    0.861386
H                 0.212396   -4.795418    1.755101
C                 0.108247   -4.756000   -0.415434
H                 0.078233   -5.832427   -0.537038
59
Parent 161
Fe                 0.168378    0.181905   -0.034985
N                -0.278758    0.126883    2.043745
C                 0.745200    0.123577    2.914981
C                 0.505689    0.059548    4.285574
C                -0.815139    0.008155    4.725842
C                -1.863192    0.027207    3.809584
C                -1.556745    0.091651    2.451672
H                -2.889393   -0.005948    4.148326
H                -1.027700   -0.043776    5.786613
H                 1.321139    0.048664    4.995410
H                 0.244306   -2.333521    1.932617
H                 3.160617    0.296173   -0.823239
H                 0.327625    3.173068    0.831832
H                -2.305502    0.311616   -1.918828
N                 2.075935    0.222340    0.930495
C                -2.541103    0.131129    1.352471
N                 0.173762   -1.999943   -0.108365
N                 0.157276   -0.271572   -2.008068
C                 3.232122    0.267535    0.257248
C                 0.121461   -2.544166   -1.357149
N                 0.266880    2.070448   -0.924090
C                 4.461209    0.274703    0.906613
H                 5.375263    0.311719    0.328454
C                 2.081321    0.179156    2.284950
N                -2.001226    0.205829    0.114750
C                 0.112275   -1.573009   -2.442078
C                 0.201323   -2.811590    0.963558
C                 0.241132    2.076373   -2.304405
C                 4.478725    0.234717    2.297364
H                 5.418238    0.240670    2.836737
C                 0.179771    0.778325   -2.913290
C                 0.088639   -3.931912   -1.532651
H                 0.045404   -4.349887   -2.529695
C                 0.075844   -0.808822   -4.724927
H                 0.039036   -1.025494   -5.785286
C                -4.750238    0.152861    0.422646
H                -5.826244    0.130734    0.546623
C                -3.918682    0.101139    1.539389
H                -4.338958    0.039198    2.533977
C                 0.277674    3.299348   -2.999663
H                 0.262618    3.300316   -4.082094
C                 0.317578    3.242298   -0.249978
C                 0.135113    0.507689   -4.281922
H                 0.146061    1.322295   -4.995427
C                 0.068233   -1.866256   -3.788385
H                 0.030014   -2.893098   -4.127854
C                -2.798259    0.255722   -0.957445
C                 0.351985    4.462668   -0.886920
H                 0.392229    5.375002   -0.305950
C                 3.274986    0.185655    2.997280
H                 3.271614    0.153874    4.078128
C                 0.333584    4.485661   -2.299252
H                 0.362398    5.429627   -2.831115
C                -4.184665    0.233261   -0.845926
H                -4.796811    0.276681   -1.737479
C                 0.174328   -4.190549    0.855841
H                 0.198187   -4.801619    1.749021
C                 0.114378   -4.760018   -0.422599
H                 0.089608   -5.836435   -0.545488
59
Parent 162
Fe                 0.154706    0.172614   -0.034681
N                -0.283063    0.130358    2.046581
C                 0.743351    0.127207    2.914607
C                 0.507688    0.070333    4.286165
C                -0.812167    0.025882    4.730281
C                -1.863016    0.044545    3.816999
C                -1.560182    0.101394    2.457998
H                -2.888343    0.016520    4.158889
H                -1.021907   -0.020330    5.791878
H                 1.325265    0.060105    4.993608
H                 0.218951   -2.338388    1.929495
H                 3.139452    0.286709   -0.834797
H                 0.310447    3.162792    0.838397
H                -2.315265    0.291924   -1.912737
N                 2.065027    0.217799    0.924694
C                -2.547053    0.138034    1.360610
N                 0.167471   -2.004484   -0.111803
N                 0.165476   -0.273309   -2.008875
C                 3.217480    0.259838    0.245285
C                 0.130485   -2.547376   -1.362117
N                 0.260510    2.064963   -0.920643
C                 4.449919    0.265854    0.888400
H                 5.361153    0.300431    0.305655
C                 2.076999    0.177144    2.279045
N                -2.009582    0.201014    0.121034
C                 0.127418   -1.574909   -2.445304
C                 0.187967   -2.816791    0.959983
C                 0.242895    2.074834   -2.300526
C                 4.474374    0.227625    2.279142
H                 5.416696    0.232361    2.813611
C                 0.189026    0.777526   -2.912753
C                 0.106253   -3.935306   -1.538806
H                 0.075569   -4.352721   -2.536570
C                 0.103588   -0.807256   -4.727231
H                 0.074677   -1.022289   -5.788157
C                -4.757475    0.162839    0.433991
H                -5.833349    0.146823    0.560014
C                -3.924365    0.116052    1.549916
H                -4.343277    0.064005    2.545659
C                 0.280745    3.299252   -2.992622
H                 0.271492    3.302799   -4.075108
C                 0.306026    3.234886   -0.243221
C                 0.154335    0.509358   -4.281497
H                 0.166532    1.325209   -4.993567
C                 0.093813   -1.865814   -3.792634
H                 0.061280   -2.892285   -4.133934
C                -2.807828    0.245833   -0.950523
C                 0.342145    4.457186   -0.876766
H                 0.378230    5.367969   -0.293093
C                 3.274126    0.182067    2.985420
H                 3.275953    0.151842    4.066342
C                 0.330853    4.484011   -2.288775
H                 0.360767    5.429428   -2.817985
C                -4.194068    0.230264   -0.836384
H                -4.807832    0.269084   -1.727019
C                 0.168639   -4.195578    0.850691
H                 0.186337   -4.807587    1.743363
C                 0.124651   -4.764031   -0.429199
H                 0.106553   -5.840451   -0.553237
59
Parent 163
Fe                 0.141439    0.163029   -0.034648
N                -0.287157    0.134298    2.049112
C                 0.741760    0.131355    2.913888
C                 0.510079    0.083091    4.286439
C                -0.808729    0.046718    4.734542
C                -1.862415    0.064688    3.824308
C                -1.563338    0.112637    2.464189
H                -2.886822    0.042623    4.169429
H                -1.015547    0.007357    5.796989
H                 1.329836    0.073815    4.991410
H                 0.192983   -2.343497    1.925539
H                 3.119544    0.273784   -0.846369
H                 0.290346    3.151904    0.845263
H                -2.325679    0.271962   -1.906440
N                 2.054605    0.211835    0.918585
C                -2.552869    0.146184    1.368784
N                 0.161542   -2.009283   -0.115816
N                 0.173488   -0.275172   -2.009777
C                 3.203532    0.249005    0.233315
C                 0.140678   -2.550736   -1.367527
N                 0.252134    2.059432   -0.916971
C                 4.439166    0.252666    0.870412
H                 5.347687    0.283510    0.283237
C                 2.072946    0.174109    2.272838
N                -2.018035    0.196537    0.127354
C                 0.143724   -1.576839   -2.448802
C                 0.174776   -2.822293    0.955739
C                 0.243032    2.073319   -2.296355
C                 4.470291    0.216633    2.261110
H                 5.415288    0.219189    2.790858
C                 0.198133    0.776790   -2.912077
C                 0.125743   -3.938805   -1.545363
H                 0.108241   -4.355574   -2.543738
C                 0.133891   -0.805305   -4.729593
H                 0.114012   -1.018504   -5.791086
C                -4.764746    0.174554    0.445805
H                -5.840433    0.165153    0.574041
C                -3.929846    0.132888    1.560706
H                -4.347167    0.091423    2.557624
C                 0.280988    3.299311   -2.985106
H                 0.277574    3.305604   -4.067609
C                 0.291406    3.227300   -0.236095
C                 0.174807    0.511338   -4.280942
H                 0.188419    1.328558   -4.991423
C                 0.121871   -1.865159   -3.797157
H                 0.096104   -2.891206   -4.140427
C                -2.817751    0.236240   -0.943335
C                 0.328103    4.451650   -0.866045
H                 0.359117    5.360837   -0.279596
C                 3.273378    0.176200    2.973462
H                 3.280178    0.147721    4.054430
C                 0.323948    4.482456   -2.277687
H                 0.353955    5.429412   -2.804121
C                -4.203774    0.228231   -0.826381
H                -4.819309    0.262370   -1.715968
C                 0.163788   -4.200872    0.844931
H                 0.175153   -4.813870    1.737019
C                 0.136667   -4.768202   -0.436283
H                 0.125812   -5.844593   -0.561431
59
Parent 164
Fe                 0.128329    0.153785   -0.034843
N                -0.290875    0.138981    2.051287
C                 0.740736    0.135884    2.912598
C                 0.513373    0.096261    4.286130
C                -0.804223    0.068206    4.738505
C                -1.860930    0.085582    3.831568
C                -1.565975    0.124667    2.470322
H                -2.884302    0.069482    4.180114
H                -1.007831    0.035706    5.801803
H                 1.335474    0.087715    4.988408
H                 0.165016   -2.348372    1.921270
H                 3.100501    0.258144   -0.858582
H                 0.266310    3.141242    0.852006
H                -2.337132    0.252578   -1.899691
N                 2.044633    0.204978    0.911775
C                -2.558475    0.155063    1.377224
N                 0.155153   -2.013906   -0.119924
N                 0.181658   -0.276916   -2.010574
C                 3.190068    0.235895    0.220706
C                 0.151215   -2.553913   -1.372812
N                 0.241862    2.054278   -0.913288
C                 4.428846    0.236493    0.851818
H                 5.334644    0.262554    0.260219
C                 2.069365    0.170655    2.265932
N                -2.026691    0.192560    0.133910
C                 0.161269   -1.578601   -2.452144
C                 0.160230   -2.827589    0.951361
C                 0.242413    2.072003   -2.292121
C                 4.466629    0.203333    2.242443
H                 5.414256    0.203219    2.767485
C                 0.208220    0.776216   -2.911219
C                 0.145444   -3.942077   -1.551625
H                 0.141651   -4.358183   -2.550447
C                 0.168509   -0.803114   -4.731673
H                 0.159407   -1.014447   -5.793677
C                -4.772076    0.187090    0.458577
H                -5.847498    0.184386    0.589305
C                -3.935012    0.150594    1.572136
H                -4.350378    0.119893    2.570267
C                 0.279591    3.299563   -2.977581
H                 0.282600    3.308552   -4.060061
C                 0.273332    3.220104   -0.229042
C                 0.198444    0.513508   -4.280157
H                 0.214364    1.332109   -4.989007
C                 0.153168   -1.864288   -3.801440
H                 0.135089   -2.889891   -4.146650
C                -2.828257    0.227253   -0.935584
C                 0.309750    4.446488   -0.855443
H                 0.334358    5.354144   -0.266324
C                 3.273053    0.169261    2.960816
H                 3.284821    0.142908    4.041815
C                 0.313580    4.481148   -2.266688
H                 0.342894    5.429629   -2.790403
C                -4.213990    0.226937   -0.815458
H                -4.831571    0.256436   -1.703777
C                 0.157454   -4.205926    0.839225
H                 0.161773   -4.819885    1.730707
C                 0.147999   -4.772119   -0.443096
H                 0.144281   -5.848449   -0.569208
59
Parent 165
Fe                 0.113874    0.146381   -0.035081
N                -0.294402    0.143888    2.053400
C                 0.740712    0.141062    2.910271
C                 0.518939    0.110486    4.284928
C                -0.796991    0.090422    4.742700
C                -1.857545    0.106435    3.840023
C                -1.567997    0.136517    2.477436
H                -2.879525    0.095922    4.192898
H                -0.996396    0.065048    5.806984
H                 1.344034    0.103126    4.983728
H                 0.129215   -2.352779    1.917203
H                 3.078247    0.240540   -0.874163
H                 0.232922    3.132142    0.858509
H                -2.351531    0.234295   -1.891071
N                 2.033757    0.197731    0.902824
C                -2.564353    0.163089    1.387446
N                 0.145733   -2.017712   -0.123545
N                 0.191042   -0.277872   -2.010705
C                 3.174788    0.221170    0.204600
C                 0.160967   -2.556235   -1.377284
N                 0.229098    2.050471   -0.909512
C                 4.417339    0.218098    0.828396
H                 5.319788    0.238396    0.231476
C                 2.066191    0.167304    2.256808
N                -2.036640    0.189000    0.141981
C                 0.181525   -1.579521   -2.454661
C                 0.139445   -2.832154    0.947278
C                 0.243558    2.071533   -2.287734
C                 4.463223    0.188527    2.218897
H                 5.414010    0.185368    2.738192
C                 0.222919    0.776388   -2.909732
C                 0.163095   -3.944421   -1.557078
H                 0.174459   -4.359760   -2.556184
C                 0.214479   -0.800277   -4.732762
H                 0.220250   -1.009861   -5.795128
C                -4.780350    0.196284    0.474741
H                -5.855374    0.198729    0.608690
C                -3.940249    0.165536    1.586284
H                -4.352833    0.144518    2.585824
C                 0.280628    3.300548   -2.970138
H                 0.293172    3.312007   -4.052522
C                 0.249195    3.214440   -0.222170
C                 0.231885    0.516235   -4.278627
H                 0.253007    1.336134   -4.985844
C                 0.192091   -1.862703   -3.804654
H                 0.183065   -2.887860   -4.151643
C                -2.840877    0.218231   -0.925658
C                 0.285770    4.442671   -0.845268
H                 0.300918    5.348997   -0.253791
C                 3.273830    0.161953    2.944643
H                 3.291785    0.138127    4.025642
C                 0.301963    4.480736   -2.256091
H                 0.330943    5.430607   -2.777292
C                -4.226201    0.223725   -0.801413
H                -4.846531    0.248235   -1.687951
C                 0.143689   -4.210251    0.833903
H                 0.138402   -4.825181    1.724704
C                 0.153986   -4.775213   -0.449247
H                 0.156401   -5.851443   -0.576267
59
Parent 166
Fe                 0.094219    0.144517   -0.035204
N                -0.297872    0.147711    2.056055
C                 0.743261    0.149644    2.905366
C                 0.530887    0.135486    4.281775
C                -0.782062    0.125298    4.748556
C                -1.849049    0.134539    3.853114
C                -1.568765    0.149044    2.488369
H                -2.868578    0.131468    4.213269
H                -0.974264    0.112960    5.814386
H                 1.360906    0.133908    4.974777
H                 0.067954   -2.356504    1.912563
H                 3.045974    0.215837   -0.899436
H                 0.173589    3.130237    0.864804
H                -2.375341    0.211584   -1.876744
N                 2.019811    0.188772    0.887742
C                -2.571672    0.166526    1.403794
N                 0.126465   -2.018849   -0.126805
N                 0.204025   -0.275066   -2.009086
C                 3.153872    0.199948    0.178423
C                 0.168546   -2.555142   -1.380914
N                 0.209705    2.051971   -0.904613
C                 4.402057    0.189228    0.790943
H                 5.299335    0.199874    0.186029
C                 2.063795    0.163252    2.241323
N                -2.051085    0.183890    0.155022
C                 0.209585   -1.576419   -2.455611
C                 0.098916   -2.834850    0.942479
C                 0.250594    2.075252   -2.282000
C                 4.460254    0.164208    2.181164
H                 5.415764    0.154766    2.691655
C                 0.250853    0.780665   -2.905968
C                 0.176059   -3.943147   -1.562801
H                 0.208171   -4.356975   -2.562103
C                 0.292380   -0.793020   -4.731091
H                 0.324424   -1.000750   -5.793350
C                -4.792250    0.187528    0.501996
H                -5.866553    0.188536    0.641587
C                -3.946443    0.167516    1.609556
H                -4.353831    0.153072    2.611331
C                 0.290929    3.305414   -2.961989
H                 0.322402    3.318638   -4.043959
C                 0.208983    3.214887   -0.215310
C                 0.293090    0.522981   -4.274430
H                 0.327637    1.344170   -4.979615
C                 0.252520   -1.856940   -3.805522
H                 0.256086   -2.881552   -4.154235
C                -2.860506    0.202512   -0.908892
C                 0.248446    4.444382   -0.835856
H                 0.246152    5.349892   -0.242944
C                 3.277470    0.150003    2.918222
H                 3.305147    0.128727    3.999115
C                 0.290125    4.484693   -2.245985
H                 0.321121    5.435552   -2.765265
C                -4.245145    0.205713   -0.777429
H                -4.870355    0.221338   -1.660715
C                 0.107454   -4.212737    0.827031
H                 0.084523   -4.829178    1.716512
C                 0.145194   -4.775588   -0.456647
H                 0.151636   -5.851618   -0.585247
59
Parent 167
Fe                 0.080642    0.143985   -0.035985
N                -0.295366    0.154871    2.057378
C                 0.751586    0.171330    2.899393
C                 0.548139    0.194346    4.277095
C                -0.761719    0.204045    4.752473
C                -1.834741    0.194546    3.864174
C                -1.563555    0.171839    2.497854
H                -2.851855    0.207785    4.230812
H                -0.946826    0.222329    5.819463
H                 1.382471    0.208031    4.964726
H                -0.002185   -2.361493    1.900837
H                 3.026838    0.167291   -0.922075
H                 0.089554    3.128678    0.874677
H                -2.397759    0.168718   -1.862661
N                 2.014072    0.174091    0.872720
C                -2.573778    0.164191    1.419707
N                 0.105023   -2.018350   -0.135403
N                 0.218568   -0.267431   -2.008573
C                 3.142781    0.159681    0.155062
C                 0.173324   -2.550201   -1.390206
N                 0.183677    2.056622   -0.896471
C                 4.395130    0.133013    0.758634
H                 5.288029    0.122828    0.147259
C                 2.067561    0.159542    2.226075
N                -2.061514    0.171763    0.167366
C                 0.238579   -1.567420   -2.459800
C                 0.049415   -2.837463    0.930313
C                 0.257400    2.084635   -2.272327
C                 4.463153    0.118051    2.148547
H                 5.422076    0.095193    2.652180
C                 0.281859    0.791959   -2.900433
C                 0.180544   -3.937657   -1.576764
H                 0.233478   -4.348313   -2.576534
C                 0.375844   -0.775009   -4.729469
H                 0.435764   -0.978562   -5.791326
C                -4.799771    0.145225    0.531487
H                -5.873120    0.133813    0.677784
C                -3.947156    0.149088    1.634046
H                -4.348288    0.139337    2.638437
C                 0.302460    3.317293   -2.947437
H                 0.359776    3.334461   -4.028276
C                 0.152216    3.217314   -0.204011
C                 0.360062    0.539464   -4.268086
H                 0.409508    1.363211   -4.969383
C                 0.315457   -1.842488   -3.809274
H                 0.330264   -2.865784   -4.161511
C                -2.877261    0.166720   -0.891785
C                 0.194486    4.449132   -0.819792
H                 0.167034    5.352720   -0.224581
C                 3.285789    0.130309    2.894333
H                 3.321263    0.114587    3.975117
C                 0.272021    4.494257   -2.228172
H                 0.306483    5.447012   -2.743744
C                -4.260986    0.154891   -0.751615
H                -4.891854    0.151962   -1.630996
C                 0.055324   -4.214989    0.810175
H                 0.008969   -4.834519    1.696598
C                 0.121185   -4.773531   -0.474368
H                 0.126474   -5.849148   -0.606475
59
Parent 168
Fe                -0.002472    0.154112   -0.045521
N                -0.307688    0.155001    2.057770
C                 0.762862    0.166114    2.868791
C                 0.598818    0.184580    4.251918
C                -0.696711    0.197788    4.764717
C                -1.795214    0.195295    3.907502
C                -1.563250    0.174648    2.534207
H                -2.801279    0.211989    4.303209
H                -0.850955    0.213412    5.836608
H                 1.452902    0.192566    4.914881
H                -0.286101   -2.358545    1.876452
H                 2.912653    0.167674   -1.019383
H                -0.152535    3.126501    0.849646
H                -2.520113    0.189744   -1.803095
N                 1.961919    0.170590    0.806570
C                -2.603831    0.169038    1.484700
N                 0.009088   -2.015188   -0.141084
N                 0.279683   -0.266518   -2.000150
C                 3.066374    0.158672    0.052894
C                 0.193451   -2.548179   -1.383093
N                 0.110996    2.058912   -0.905355
C                 4.337438    0.131867    0.616360
H                 5.210961    0.123478   -0.022467
C                 2.057926    0.154390    2.156737
N                -2.127742    0.185780    0.217691
C                 0.346182   -1.566410   -2.445557
C                -0.143573   -2.833978    0.915023
C                 0.306118    2.085577   -2.269647
C                 4.449481    0.114771    2.003502
H                 5.423976    0.091942    2.476312
C                 0.403381    0.792325   -2.887807
C                 0.226494   -3.935334   -1.566948
H                 0.375466   -4.346226   -2.556905
C                 0.669587   -0.777304   -4.697359
H                 0.821801   -0.982615   -5.749633
C                -4.853266    0.140790    0.657862
H                -5.921975    0.121976    0.834314
C                -3.970552    0.144536    1.736596
H                -4.343866    0.126495    2.751582
C                 0.391150    3.318828   -2.940435
H                 0.543450    3.336759   -4.012054
C                 0.001201    3.218601   -0.219695
C                 0.600803    0.537246   -4.243431
H                 0.699647    1.360062   -4.940601
C                 0.538931   -1.843903   -3.782373
H                 0.588809   -2.867745   -4.129570
C                -2.972415    0.180389   -0.818802
C                 0.078030    4.450370   -0.831674
H                -0.015319    5.354138   -0.243471
C                 3.296469    0.125288    2.786720
H                 3.366048    0.108838    3.865914
C                 0.278493    4.495156   -2.228488
H                 0.343036    5.448098   -2.740845
C                -4.351400    0.159467   -0.640173
H                -5.006804    0.156463   -1.501371
C                -0.121619   -4.211879    0.797290
H                -0.248961   -4.830805    1.676190
C                 0.068413   -4.771085   -0.474013
H                 0.092147   -5.846742   -0.603768
59
Parent 169
Fe                -0.003347    0.137626   -0.045989
N                -0.307179    0.162290    2.057567
C                 0.763515    0.178945    2.868398
C                 0.599942    0.209523    4.251335
C                -0.695374    0.228388    4.764431
C                -1.794126    0.219442    3.907592
C                -1.562636    0.186653    2.534513
H                -2.800050    0.240143    4.303455
H                -0.849263    0.253366    5.836199
H                 1.454258    0.222179    4.913925
H                -0.288693   -2.370003    1.867008
H                 2.910867    0.139938   -1.020499
H                -0.158658    3.106962    0.861030
H                -2.521453    0.161907   -1.802211
N                 1.961306    0.161852    0.805860
C                -2.603828    0.173242    1.485649
N                 0.009164   -2.024304   -0.149474
N                 0.281918   -0.270546   -2.002461
C                 3.065343    0.142347    0.051701
C                 0.195169   -2.554153   -1.393223
N                 0.108773    2.048360   -0.898748
C                 4.336759    0.121805    0.614646
H                 5.209899    0.106947   -0.024587
C                 2.058244    0.159802    2.156020
N                -2.128312    0.175684    0.218342
C                 0.349296   -1.569591   -2.452011
C                -0.145415   -2.844922    0.905204
C                 0.305921    2.082038   -2.261975
C                 4.449676    0.119172    2.001819
H                 5.424465    0.101496    2.474246
C                 0.405683    0.790983   -2.886093
C                 0.227844   -3.941190   -1.579426
H                 0.378104   -4.350250   -2.569991
C                 0.675227   -0.772232   -4.700524
H                 0.828923   -0.973481   -5.753355
C                -4.853712    0.144654    0.660046
H                -5.922400    0.131421    0.837129
C                -3.970516    0.155933    1.738343
H                -4.343498    0.149545    2.753588
C                 0.390657    3.318023   -2.926975
H                 0.544982    3.341068   -3.998205
C                -0.003894    3.204112   -0.207675
C                 0.604892    0.541502   -4.241708
H                 0.703841    1.366863   -4.935843
C                 0.543930   -1.841780   -3.790056
H                 0.594539   -2.864411   -4.140881
C                -2.973434    0.163291   -0.817722
C                 0.072271    4.439171   -0.813704
H                -0.023229    5.339955   -0.221278
C                 3.297136    0.137594    2.785581
H                 3.367312    0.132483    3.864851
C                 0.275142    4.491029   -2.209495
H                 0.339455    5.446496   -2.717145
C                -4.352398    0.148963   -0.638336
H                -5.008204    0.140071   -1.499188
C                -0.124026   -4.222313    0.784463
H                -0.252916   -4.843381    1.661611
C                 0.067664   -4.778747   -0.488344
H                 0.090989   -5.854156   -0.620237
59
Parent 170
Fe                -0.002535    0.121437   -0.046246
N                -0.306801    0.170595    2.056841
C                 0.763477    0.192860    2.868278
C                 0.599368    0.234927    4.250807
C                -0.696118    0.258393    4.763240
C                -1.794483    0.242465    3.906042
C                -1.562481    0.198415    2.533415
H                -2.800564    0.266114    4.301330
H                -0.850438    0.292144    5.834707
H                 1.453434    0.252393    4.913607
H                -0.284870   -2.381785    1.858669
H                 2.911390    0.113289   -1.019329
H                -0.153735    3.085979    0.874586
H                -2.520255    0.132763   -1.802966
N                 1.961605    0.154054    0.806548
C                -2.603562    0.176768    1.484541
N                 0.010999   -2.033671   -0.157424
N                 0.281389   -0.274952   -2.005037
C                 3.065798    0.127493    0.052800
C                 0.195566   -2.560409   -1.403327
N                 0.109692    2.037376   -0.891496
C                 4.337151    0.114329    0.616110
H                 5.210400    0.093372   -0.022802
C                 2.058431    0.166855    2.156627
N                -2.127745    0.164783    0.217437
C                 0.348513   -1.573081   -2.458870
C                -0.142982   -2.856136    0.896150
C                 0.304906    2.078159   -2.254195
C                 4.449884    0.126843    2.003250
H                 5.424621    0.115263    2.475974
C                 0.404046    0.789326   -2.884759
C                 0.227405   -3.947315   -1.591977
H                 0.376493   -4.354533   -2.583520
C                 0.671866   -0.767453   -4.704795
H                 0.824510   -0.964655   -5.758533
C                -4.853304    0.147130    0.658606
H                -5.922078    0.139262    0.835488
C                -3.970370    0.166379    1.737013
H                -4.343707    0.171789    2.752126
C                 0.389063    3.317050   -2.913081
H                 0.542054    3.345517   -3.984376
C                -0.001411    3.188925   -0.193933
C                 0.601716    0.545431   -4.240870
H                 0.699752    1.373328   -4.932111
C                 0.541857   -1.839967   -3.798586
H                 0.592307   -2.861365   -4.153183
C                -2.972599    0.144984   -0.818722
C                 0.074268    4.427379   -0.793651
H                -0.019748    5.325094   -0.196346
C                 3.297219    0.152722    2.786609
H                 3.367201    0.159606    3.865881
C                 0.274898    4.486522   -2.189098
H                 0.338851    5.444619   -2.691804
C                -4.351650    0.136942   -0.639614
H                -5.007261    0.121825   -1.500531
C                -0.122426   -4.233026    0.772383
H                -0.250764   -4.856205    1.648101
C                 0.067842   -4.786693   -0.502356
H                 0.090460   -5.861849   -0.636439
59
Parent 171
Fe                -0.002222    0.105365   -0.046394
N                -0.306628    0.179336    2.055906
C                 0.763400    0.207239    2.867735
C                 0.598983    0.261372    4.249768
C                -0.696578    0.289840    4.761711
C                -1.794702    0.266778    3.904406
C                -1.562425    0.211040    2.532298
H                -2.800873    0.293629    4.299250
H                -0.851136    0.332744    5.832819
H                 1.452909    0.283711    4.912600
H                -0.282279   -2.394878    1.849921
H                 2.911631    0.084693   -1.018307
H                -0.150918    3.064216    0.888404
H                -2.519717    0.102672   -1.803164
N                 1.961751    0.145246    0.806929
C                -2.603554    0.181122    1.483644
N                 0.012486   -2.043593   -0.165533
N                 0.280946   -0.279572   -2.007367
C                 3.066037    0.111125    0.053604
C                 0.196390   -2.566929   -1.413562
N                 0.109846    2.026102   -0.883907
C                 4.337361    0.105486    0.617118
H                 5.210679    0.078013   -0.021452
C                 2.058519    0.173716    2.156745
N                -2.127594    0.153964    0.216859
C                 0.348240   -1.576637   -2.465656
C                -0.140965   -2.868265    0.886630
C                 0.303732    2.074107   -2.245961
C                 4.449986    0.133888    2.004038
H                 5.424694    0.128568    2.476933
C                 0.402641    0.787601   -2.882998
C                 0.228160   -3.953636   -1.604971
H                 0.376716   -4.358704   -2.597513
C                 0.669633   -0.762393   -4.708756
H                 0.821611   -0.955383   -5.763361
C                -4.853225    0.150770    0.657607
H                -5.922055    0.148710    0.834320
C                -3.970431    0.178271    1.735959
H                -4.343983    0.196112    2.750844
C                 0.387399    3.315999   -2.898503
H                 0.539487    3.350088   -3.969763
C                -0.000232    3.173266   -0.179747
C                 0.599283    0.549510   -4.239583
H                 0.696495    1.380052   -4.927760
C                 0.540816   -1.838005   -3.806991
H                 0.591443   -2.858092   -4.165479
C                -2.972301    0.126418   -0.819240
C                 0.075042    4.415161   -0.772922
H                -0.017988    5.309700   -0.170716
C                 3.297246    0.167828    2.786971
H                 3.367122    0.187367    3.866093
C                 0.274086    4.481769   -2.167909
H                 0.337727    5.442546   -2.665508
C                -4.351400    0.125182   -0.640338
H                -5.006932    0.103530   -1.501180
C                -0.120474   -4.244626    0.759580
H                -0.248330   -4.870131    1.633698
C                 0.069214   -4.795174   -0.517082
H                 0.091772   -5.870032   -0.653574
59
Parent 172
Fe                -0.004050    0.089119   -0.046226
N                -0.306487    0.187452    2.055398
C                 0.764049    0.221823    2.866501
C                 0.600553    0.289308    4.248030
C                -0.694618    0.323307    4.760577
C                -1.793294    0.292540    3.904241
C                -1.561964    0.223960    2.532602
H                -2.799193    0.323120    4.299494
H                -0.848423    0.376292    5.831344
H                 1.454925    0.317146    4.910073
H                -0.288252   -2.410518    1.839801
H                 2.909504    0.054672   -1.019231
H                -0.159297    3.044975    0.900258
H                -2.522687    0.070491   -1.800663
N                 1.960930    0.135550    0.805841
C                -2.604059    0.185401    1.485157
N                 0.011202   -2.054237   -0.174009
N                 0.282718   -0.283876   -2.008779
C                 3.064721    0.093527    0.052181
C                 0.197668   -2.573456   -1.424010
N                 0.106882    2.015642   -0.876277
C                 4.336461    0.095416    0.614808
H                 5.209340    0.061137   -0.024035
C                 2.058717    0.180222    2.155132
N                -2.129115    0.142397    0.218432
C                 0.351266   -1.579822   -2.471712
C                -0.144875   -2.881961    0.875660
C                 0.304114    2.070446   -2.236979
C                 4.450084    0.140093    2.001217
H                 5.425133    0.141000    2.473435
C                 0.405378    0.786208   -2.879964
C                 0.229619   -3.959879   -1.619040
H                 0.380244   -4.362135   -2.612447
C                 0.676655   -0.756610   -4.710998
H                 0.830759   -0.945160   -5.766088
C                -4.854359    0.154058    0.660962
H                -5.923070    0.158025    0.838371
C                -3.970752    0.190407    1.738395
H                -4.343603    0.221303    2.753217
C                 0.388875    3.314947   -2.883647
H                 0.543850    3.354063   -3.954314
C                -0.005771    3.158941   -0.166912
C                 0.604672    0.554214   -4.236466
H                 0.702621    1.387508   -4.921182
C                 0.546593   -1.835350   -3.814251
H                 0.598228   -2.854036   -4.176706
C                -2.974600    0.106393   -0.816781
C                 0.070353    4.403946   -0.754016
H                -0.024791    5.295513   -0.147742
C                 3.297885    0.182555    2.784523
H                 3.368514    0.215086    3.863281
C                 0.273031    4.477412   -2.147709
H                 0.337546    5.440569   -2.640560
C                -4.353562    0.112124   -0.636958
H                -5.009797    0.083367   -1.497058
C                -0.124425   -4.257687    0.744427
H                -0.254407   -4.886047    1.616170
C                 0.068131   -4.804317   -0.533989
H                 0.090772   -5.878778   -0.673591
59
Parent 173
Fe                -0.006702    0.072790   -0.045728
N                -0.306440    0.195302    2.055147
C                 0.764845    0.236467    2.865144
C                 0.602648    0.318705    4.245996
C                -0.691988    0.359688    4.759349
C                -1.791441    0.321222    3.904345
C                -1.561435    0.238206    2.533314
H                -2.796940    0.356681    4.300187
H                -0.844737    0.423928    5.829652
H                 1.457644    0.352200    4.906967
H                -0.297064   -2.428596    1.829001
H                 2.906489    0.025074   -1.020407
H                -0.171031    3.027143    0.911624
H                -2.527378    0.033627   -1.796695
N                 1.959661    0.125721    0.804543
C                -2.604858    0.190083    1.487553
N                 0.009159   -2.065551   -0.182691
N                 0.285012   -0.287910   -2.009652
C                 3.062757    0.075745    0.050345
C                 0.199289   -2.579981   -1.434780
N                 0.102919    2.005804   -0.868294
C                 4.335063    0.084513    0.611662
H                 5.207320    0.043435   -0.027632
C                 2.058852    0.186140    2.153129
N                -2.131433    0.129457    0.220962
C                 0.355353   -1.582636   -2.477510
C                -0.150552   -2.897127    0.863719
C                 0.305007    2.067167   -2.227377
C                 4.450069    0.144820    1.997360
H                 5.425583    0.151380    2.468570
C                 0.409331    0.785188   -2.876149
C                 0.231684   -3.966015   -1.634272
H                 0.385269   -4.364812   -2.628649
C                 0.686571   -0.750023   -4.712532
H                 0.843695   -0.933891   -5.767992
C                -4.856096    0.156797    0.666109
H                -5.924597    0.167211    0.844529
C                -3.971235    0.203581    1.742108
H                -4.342952    0.249125    2.756786
C                 0.391484    3.314070   -2.868445
H                 0.550503    3.357897   -3.938321
C                -0.013220    3.145560   -0.154366
C                 0.612462    0.559589   -4.232389
H                 0.711661    1.395762   -4.913371
C                 0.554593   -1.831982   -3.821155
H                 0.607628   -2.849162   -4.187745
C                -2.978153    0.083273   -0.812862
C                 0.064310    4.393484   -0.735633
H                -0.033785    5.282191   -0.125634
C                 3.298628    0.195951    2.781259
H                 3.370310    0.241046    3.859494
C                 0.272207    4.473446   -2.127736
H                 0.338057    5.438808   -2.616063
C                -4.356876    0.096274   -0.631686
H                -5.014171    0.058967   -1.490650
C                -0.129944   -4.272115    0.727455
H                -0.262884   -4.903825    1.596317
C                 0.066737   -4.814060   -0.552822
H                 0.089658   -5.888024   -0.696196
59
Parent 174
Fe                -0.007686    0.056966   -0.044958
N                -0.307080    0.203607    2.054520
C                 0.764215    0.249456    2.864496
C                 0.602034    0.346568    4.244342
C                -0.692534    0.397234    4.756996
C                -1.791926    0.353151    3.902229
C                -1.561988    0.255010    2.532199
H                -2.797360    0.395334    4.297562
H                -0.845223    0.473099    5.826549
H                 1.457003    0.384030    4.905135
H                -0.294063   -2.446139    1.820133
H                 2.905688   -0.003912   -1.018567
H                -0.172706    3.009178    0.924599
H                -2.529437   -0.004554   -1.794525
N                 1.958976    0.115089    0.805314
C                -2.605741    0.197541    1.487246
N                 0.011492   -2.076408   -0.190574
N                 0.284401   -0.291564   -2.010849
C                 3.062031    0.056602    0.051668
C                 0.202482   -2.586069   -1.445154
N                 0.101076    1.996352   -0.859942
C                 4.334345    0.069403    0.612901
H                 5.206557    0.021278   -0.025964
C                 2.058244    0.188952    2.153240
N                -2.132690    0.117381    0.221588
C                 0.356475   -1.585067   -2.483594
C                -0.146434   -2.911780    0.853420
C                 0.302616    2.064257   -2.218148
C                 4.449409    0.142880    1.997960
H                 5.424925    0.152816    2.469105
C                 0.407677    0.784521   -2.873038
C                 0.237498   -3.971711   -1.648735
H                 0.391685   -4.367075   -2.644418
C                 0.685984   -0.743087   -4.715442
H                 0.842995   -0.922285   -5.771713
C                -4.857196    0.163224    0.666564
H                -5.925616    0.181178    0.844882
C                -3.971980    0.221102    1.741718
H                -4.343371    0.282845    2.755647
C                 0.388116    3.313575   -2.853898
H                 0.546651    3.362191   -3.923624
C                -0.015236    3.132484   -0.140849
C                 0.610554    0.565310   -4.229594
H                 0.708724    1.404339   -4.907167
C                 0.555791   -1.828224   -3.828912
H                 0.610160   -2.843879   -4.199642
C                -2.979820    0.060407   -0.811391
C                 0.061441    4.383335   -0.716469
H                -0.036817    5.269152   -0.102303
C                 3.298030    0.203211    2.781294
H                 3.369804    0.259030    3.859020
C                 0.268539    4.469802   -2.107849
H                 0.333620    5.437369   -2.591880
C                -4.358438    0.081976   -0.630264
H                -5.016038    0.035455   -1.488546
C                -0.123033   -4.286015    0.712560
H                -0.254515   -4.921047    1.579211
C                 0.074564   -4.823307   -0.570038
H                 0.099667   -5.896761   -0.716860
59
Parent 175
Fe                -0.007360    0.041744   -0.043931
N                -0.307636    0.212577    2.053619
C                 0.763245    0.261925    2.864148
C                 0.600390    0.373260    4.242807
C                -0.694349    0.434003    4.753932
C                -1.793248    0.385087    3.898835
C                -1.562705    0.272403    2.530038
H                -2.798797    0.434029    4.293079
H                -0.847505    0.521044    5.822569
H                 1.454972    0.413861    4.903912
H                -0.286001   -2.462771    1.812538
H                 2.906462   -0.033219   -1.014936
H                -0.169369    2.991616    0.938031
H                -2.529388   -0.040259   -1.793317
N                 1.959017    0.104004    0.807273
C                -2.606160    0.205843    1.485383
N                 0.015571   -2.086640   -0.197732
N                 0.282638   -0.294879   -2.012034
C                 3.062373    0.036564    0.054815
C                 0.206006   -2.591705   -1.454961
N                 0.100568    1.987387   -0.851582
C                 4.334399    0.052338    0.616616
H                 5.206872   -0.003112   -0.021300
C                 2.057660    0.190666    2.154489
N                -2.132843    0.106702    0.221179
C                 0.356056   -1.587246   -2.489488
C                -0.138410   -2.925634    0.844292
C                 0.298691    2.061629   -2.209266
C                 4.448821    0.138349    2.001012
H                 5.424097    0.150872    2.472593
C                 0.403415    0.784008   -2.870264
C                 0.244255   -3.976990   -1.662316
H                 0.397893   -4.369069   -2.659409
C                 0.680104   -0.736254   -4.718817
H                 0.835341   -0.910925   -5.776100
C                -4.857396    0.170398    0.664251
H                -5.925802    0.195533    0.841785
C                -3.972360    0.239142    1.738897
H                -4.343895    0.316602    2.751683
C                 0.381553    3.313247   -2.840057
H                 0.537201    3.366548   -3.909969
C                -0.014522    3.119905   -0.127188
C                 0.603865    0.571029   -4.227372
H                 0.699822    1.412803   -4.901814
C                 0.553424   -1.824374   -3.836777
H                 0.608848   -2.838538   -4.211540
C                -2.979860    0.039391   -0.811294
C                 0.059828    4.373600   -0.697479
H                -0.037424    5.256589   -0.079092
C                 3.297140    0.208283    2.783105
H                 3.368514    0.274353    3.860276
C                 0.263023    4.466386   -2.088561
H                 0.325993    5.436084   -2.568574
C                -4.358445    0.069170   -0.631082
H                -5.015901    0.013700   -1.488946
C                -0.111427   -4.299107    0.699157
H                -0.239643   -4.937323    1.563949
C                 0.085535   -4.831936   -0.585928
H                 0.113399   -5.904887   -0.735946
59
Parent 176
Fe                -0.005767    0.026998   -0.042515
N                -0.307914    0.222029    2.052657
C                 0.762197    0.275258    2.864070
C                 0.598116    0.399773    4.241438
C                -0.697009    0.468551    4.750556
C                -1.795111    0.413860    3.894807
C                -1.563398    0.288097    2.527369
H                -2.800956    0.467816    4.287630
H                -0.851063    0.565788    5.818186
H                 1.452043    0.443965    4.903155
H                -0.274221   -2.478434    1.806074
H                 2.908735   -0.063155   -1.009586
H                -0.161098    2.976097    0.951405
H                -2.527087   -0.073116   -1.792813
N                 1.959842    0.093281    0.810325
C                -2.605983    0.212530    1.482545
N                 0.020371   -2.096250   -0.204203
N                 0.280066   -0.297772   -2.013024
C                 3.063790    0.016620    0.059614
C                 0.208168   -2.596872   -1.464368
N                 0.101830    1.979277   -0.843196
C                 4.335300    0.036044    0.622448
H                 5.208289   -0.027046   -0.014051
C                 2.057304    0.193698    2.156675
N                -2.131802    0.096439    0.220131
C                 0.353454   -1.589155   -2.495124
C                -0.128589   -2.938706    0.836117
C                 0.294813    2.059370   -2.200555
C                 4.448521    0.135741    2.006034
H                 5.423372    0.151506    2.478394
C                 0.397743    0.783636   -2.867583
C                 0.248490   -3.981870   -1.675435
H                 0.399897   -4.370851   -2.674111
C                 0.669531   -0.729621   -4.722439
H                 0.821473   -0.899943   -5.780903
C                -4.856600    0.174901    0.659877
H                -5.925072    0.205945    0.836075
C                -3.972263    0.253900    1.734379
H                -4.344412    0.345418    2.745758
C                 0.374981    3.312946   -2.826959
H                 0.526333    3.370431   -3.897252
C                -0.010240    3.108538   -0.113819
C                 0.593851    0.576696   -4.225404
H                 0.687160    1.421058   -4.896926
C                 0.546930   -1.820449   -3.844684
H                 0.602317   -2.833178   -4.223445
C                -2.978183    0.019513   -0.812206
C                 0.061862    4.364822   -0.679325
H                -0.032925    5.245220   -0.056868
C                 3.296231    0.215563    2.786284
H                 3.366787    0.292774    3.862767
C                 0.259277    4.463355   -2.070318
H                 0.320113    5.434951   -2.546734
C                -4.356822    0.056020   -0.633624
H                -5.013707   -0.007769   -1.491350
C                -0.099076   -4.311398    0.686756
H                -0.223080   -4.952660    1.549897
C                 0.095004   -4.839957   -0.601109
H                 0.124733   -5.912416   -0.754304
59
Parent 177
Fe                -0.003907    0.012201   -0.041063
N                -0.308509    0.231976    2.051168
C                 0.760597    0.291565    2.863471
C                 0.594919    0.430066    4.239311
C                -0.700755    0.504578    4.746186
C                -1.797879    0.441430    3.889776
C                -1.564605    0.302452    2.523923
H                -2.804168    0.498633    4.280990
H                -0.855990    0.612313    5.812638
H                 1.448041    0.479840    4.901668
H                -0.259746   -2.494269    1.799678
H                 2.911473   -0.095663   -1.003061
H                -0.145051    2.959216    0.966909
H                -2.523904   -0.107464   -1.792810
N                 1.960685    0.082832    0.813838
C                -2.605970    0.216698    1.478781
N                 0.025118   -2.106123   -0.210898
N                 0.276444   -0.300877   -2.014060
C                 3.065405   -0.003571    0.065337
C                 0.208095   -2.602216   -1.474267
N                 0.105894    1.970637   -0.833750
C                 4.336275    0.021938    0.629340
H                 5.209947   -0.049404   -0.005348
C                 2.056627    0.200008    2.158916
N                -2.130549    0.084698    0.218421
C                 0.348076   -1.591085   -2.501261
C                -0.117983   -2.952019    0.827770
C                 0.292331    2.056933   -2.190972
C                 4.447963    0.138657    2.011731
H                 5.422297    0.159784    2.484949
C                 0.391050    0.783308   -2.864637
C                 0.249022   -3.986872   -1.689387
H                 0.396435   -4.372712   -2.689907
C                 0.654135   -0.722551   -4.726593
H                 0.801287   -0.888330   -5.786450
C                -4.855750    0.174027    0.654113
H                -5.924353    0.209453    0.828684
C                -3.972420    0.264191    1.728552
H                -4.345485    0.369040    2.738294
C                 0.371193    3.312740   -2.812275
H                 0.516961    3.374832   -3.883072
C                 0.000336    3.096299   -0.098423
C                 0.580939    0.582621   -4.223515
H                 0.671650    1.429704   -4.891916
C                 0.535733   -1.816328   -3.853322
H                 0.589740   -2.827524   -4.236472
C                -2.975987   -0.002715   -0.813869
C                 0.071879    4.355344   -0.658439
H                -0.017631    5.232948   -0.031271
C                 3.294864    0.228941    2.789641
H                 3.364334    0.319878    3.865118
C                 0.261541    4.460088   -2.049590
H                 0.321400    5.433759   -2.521854
C                -4.354752    0.038564   -0.637277
H                -5.010818   -0.034198   -1.494917
C                -0.087267   -4.323937    0.673914
H                -0.206290   -4.968283    1.535449
C                 0.101582   -4.848146   -0.617047
H                 0.132044   -5.920098   -0.773652
59
Parent 178
Fe                -0.002645   -0.003461   -0.039668
N                -0.309514    0.242210    2.049213
C                 0.758663    0.311681    2.861920
C                 0.591414    0.466269    4.235864
C                -0.704838    0.544827    4.740614
C                -1.801056    0.470047    3.883981
C                -1.566242    0.316280    2.520022
H                -2.807815    0.529460    4.273647
H                -0.861221    0.664401    5.805637
H                 1.443773    0.524320    4.898525
H                -0.245706   -2.512009    1.792090
H                 2.913506   -0.130964   -0.996191
H                -0.124737    2.937674    0.985209
H                -2.521037   -0.147101   -1.792165
N                 1.960954    0.073040    0.817106
C                -2.606424    0.218393    1.474873
N                 0.028736   -2.117246   -0.218627
N                 0.272472   -0.304808   -2.015176
C                 3.066386   -0.023436    0.070925
C                 0.205468   -2.608398   -1.485458
N                 0.112011    1.960128   -0.822844
C                 4.336717    0.011674    0.635600
H                 5.211020   -0.068419    0.002824
C                 2.055558    0.210751    2.160275
N                -2.129747    0.070175    0.216812
C                 0.340723   -1.593424   -2.508290
C                -0.109019   -2.966936    0.817945
C                 0.292496    2.053702   -2.179747
C                 4.447058    0.149623    2.016155
H                 5.420961    0.179068    2.489813
C                 0.385023    0.782702   -2.861021
C                 0.245059   -3.992576   -1.705457
H                 0.387319   -4.374882   -2.708105
C                 0.636975   -0.714760   -4.731085
H                 0.778784   -0.875497   -5.792444
C                -4.855378    0.167208    0.648488
H                -5.924133    0.205878    0.821433
C                -3.973065    0.270562    1.722572
H                -4.347069    0.389235    2.730435
C                 0.372800    3.312410   -2.794239
H                 0.513401    3.380267   -3.865373
C                 0.015483    3.081190   -0.079933
C                 0.568049    0.588915   -4.221170
H                 0.657007    1.439089   -4.885843
C                 0.521788   -1.812004   -3.862948
H                 0.573161   -2.821457   -4.251136
C                -2.974219   -0.029859   -0.815139
C                 0.089333    4.343512   -0.632760
H                 0.007106    5.217720    0.000121
C                 3.293205    0.250679    2.791606
H                 3.361668    0.358535    3.865581
C                 0.271573    4.455793   -2.023950
H                 0.332690    5.432018   -2.490728
C                -4.353139    0.014556   -0.640500
H                -5.008391   -0.068845   -1.497796
C                -0.078983   -4.338054    0.658852
H                -0.193370   -4.985771    1.518476
C                 0.103155   -4.857446   -0.635501
H                 0.132799   -5.928833   -0.796129
59
Parent 179
Fe                 0.002750   -0.005106   -0.039163
N                -0.274827    0.271705    2.050468
C                 0.804188    0.362837    2.846688
C                 0.655158    0.541060    4.219860
C                -0.634274    0.619567    4.741714
C                -1.741885    0.522794    3.902074
C                -1.525237    0.347413    2.537727
H                -2.743440    0.582131    4.304896
H                -0.776320    0.756551    5.806654
H                 1.516451    0.616077    4.869103
H                -0.285801   -2.544484    1.746799
H                 2.906809   -0.164788   -1.028759
H                -0.136597    2.917158    1.028323
H                -2.542643   -0.188034   -1.752802
N                 1.978883    0.079840    0.791909
C                -2.579763    0.229543    1.509147
N                 0.024311   -2.115252   -0.252192
N                 0.300113   -0.275052   -2.016307
C                 3.074212   -0.027500    0.032618
C                 0.216113   -2.586365   -1.525201
N                 0.123634    1.970968   -0.792074
C                 4.352211    0.034375    0.577436
H                 5.218033   -0.056092   -0.065532
C                 2.091719    0.255787    2.129087
N                -2.120910    0.063473    0.246512
C                 0.371144   -1.556203   -2.528670
C                -0.137738   -2.982666    0.766641
C                 0.327961    2.085899   -2.143214
C                 4.481318    0.213074    1.951648
H                 5.461640    0.265221    2.409824
C                 0.427819    0.824867   -2.843412
C                 0.248483   -3.967119   -1.768373
H                 0.403163   -4.332968   -2.775319
C                 0.704014   -0.643585   -4.732755
H                 0.861692   -0.787749   -5.794256
C                -4.840627    0.157115    0.717418
H                -5.906814    0.194970    0.905783
C                -3.942731    0.281360    1.776202
H                -4.302051    0.415812    2.787409
C                 0.424413    3.353880   -2.735305
H                 0.583876    3.438959   -3.802564
C                 0.020793    3.079117   -0.031695
C                 0.630897    0.652756   -4.202936
H                 0.731988    1.513196   -4.852434
C                 0.571957   -1.753393   -3.884483
H                 0.625614   -2.756722   -4.287982
C                -2.980764   -0.057138   -0.770659
C                 0.109891    4.350369   -0.561812
H                 0.021908    5.214348    0.084205
C                 3.337880    0.325627    2.740822
H                 3.420585    0.465273    3.810137
C                 0.315528    4.484852   -1.947427
H                 0.389250    5.468398   -2.396647
C                -4.357039   -0.015278   -0.576176
H                -5.024602   -0.115451   -1.422098
C                -0.116622   -4.350763    0.583945
H                -0.250597   -5.012290    1.430115
C                 0.082535   -4.849224   -0.716473
H                 0.105917   -5.917865   -0.895458
59
Parent 180
Fe                 0.001337   -0.005839   -0.038947
N                -0.295324    0.274230    2.047562
C                 0.776662    0.366306    2.853063
C                 0.615599    0.546072    4.224673
C                -0.678421    0.624689    4.735067
C                -1.778635    0.526816    3.885915
C                -1.550022    0.350215    2.523696
H                -2.783706    0.586325    4.279886
H                -0.829860    0.762660    5.798581
H                 1.471067    0.622152    4.881462
H                -0.255811   -2.547592    1.747755
H                 2.913514   -0.161701   -1.003952
H                -0.119731    2.915824    1.035203
H                -2.526566   -0.189138   -1.775001
N                 1.969358    0.082893    0.808590
C                -2.595219    0.231782    1.485744
N                 0.027929   -2.114808   -0.254535
N                 0.282850   -0.271609   -2.018925
C                 3.071379   -0.024185    0.058911
C                 0.204550   -2.583782   -1.530768
N                 0.120954    1.972404   -0.789309
C                 4.344538    0.038056    0.614854
H                 5.215921   -0.052259   -0.020574
C                 2.070457    0.259252    2.146735
N                -2.124718    0.063301    0.227850
C                 0.347496   -1.552163   -2.534177
C                -0.120021   -2.984047    0.765015
C                 0.311040    2.089530   -2.142108
C                 4.461538    0.216702    1.990167
H                 5.437811    0.268897    2.456922
C                 0.401960    0.829374   -2.845606
C                 0.234851   -3.964263   -1.776338
H                 0.377115   -4.328465   -2.785709
C                 0.654892   -0.635977   -4.740548
H                 0.799839   -0.778357   -5.804102
C                -4.848421    0.162256    0.672348
H                -5.916316    0.202231    0.850268
C                -3.960600    0.286132    1.739679
H                -4.329434    0.422586    2.747200
C                 0.402976    3.358233   -2.733128
H                 0.551261    3.444849   -3.801870
C                 0.027368    3.079297   -0.026041
C                 0.589022    0.659732   -4.207522
H                 0.683232    1.521279   -4.856574
C                 0.532335   -1.746951   -3.892820
H                 0.580941   -2.749616   -4.298629
C                -2.974653   -0.056696   -0.797570
C                 0.112629    4.351420   -0.554887
H                 0.032445    5.214371    0.093517
C                 3.311219    0.329161    2.769282
H                 3.384628    0.468853    3.839261
C                 0.303983    4.488071   -1.942194
H                 0.374378    5.472285   -2.390474
C                -4.352693   -0.012246   -0.616382
H                -5.012273   -0.111971   -1.468600
C                -0.099802   -4.351770    0.579953
H                -0.222095   -5.014748    1.426755
C                 0.082989   -4.848055   -0.723832
H                 0.104959   -5.916399   -0.904776
59
F 140
Fe                 7.504090   10.285956    3.810691
N                 8.150304    9.694529    1.967807
C                 7.571703    8.560284    1.430446
C                 7.907205    8.159610    0.136541
C                 8.802048    8.915090   -0.610240
C                 9.400095   10.053773   -0.037686
C                 9.082502   10.402272    1.260216
H                10.132158   10.624744   -0.593296
H                 9.052941    8.621836   -1.621865
H                 7.452348    7.274696   -0.289357
F                 5.148811    8.853451    5.351940
F                 9.905590   12.048436    5.480432
F                 5.637448   10.403057    0.903300
F                 8.410142    7.633664    5.277757
N                 6.304050    8.617265    3.435438
N                 7.142122   12.089238    4.932255
N                 6.364841   11.839666    2.477674
N                 7.871925    9.739707    5.850642
N                 9.435760   11.406333    3.369087
C                10.135699   12.198049    4.170359
C                 9.742732   11.434413    2.034037
C                 6.580604    7.939724    2.257796
C                 5.884955    6.758178    1.956956
H                 6.107739    6.222389    1.044049
C                 4.924787    6.283703    2.828690
H                 4.386481    5.371559    2.601695
C                 4.638041    6.986962    4.017996
H                 3.890043    6.664483    4.728897
C                 5.361344    8.129187    4.242733
C                 6.849424   13.246772    4.323190
C                 6.539050   13.120983    2.894042
C                 5.916640   11.656396    1.250406
C                 5.699446   12.665880    0.321576
C                 5.954252   13.966284    0.730587
H                 5.813684   14.791967    0.044110
C                 6.364089   14.202941    2.043190
H                 6.537231   15.211147    2.392573
C                 6.769999   14.435291    5.046309
H                 6.539585   15.368149    4.551125
C                 6.953515   14.390305    6.424063
H                 6.886455   15.298313    7.010409
C                 7.209425   13.174362    7.050645
H                 7.344759   13.128697    8.121886
C                 7.308762   12.028673    6.266394
C                 7.651959   10.696685    6.794256
C                 7.767446   10.403532    8.143893
H                 7.584380   11.162957    8.890161
H                 5.336318   12.418551   -0.666845
C                10.660257   12.354258    1.521778
C                11.070218   13.127748    3.763045
C                11.313473   13.216847    2.389214
H                10.861093   12.383100    0.459579
H                12.026471   13.938752    2.010212
H                11.582479   13.737322    4.494834
C                 8.210780    8.523673    6.247276
C                 8.122938    9.110075    8.532308
C                 8.355541    8.138225    7.569872
H                 8.218054    8.866268    9.583121
H                 8.637708    7.122392    7.810750
59
F 141
Fe                 7.508986   10.297632    3.804833
N                 8.147044    9.692993    1.962926
C                 7.564646    8.557082    1.433565
C                 7.900253    8.145520    0.143509
C                 8.801056    8.891096   -0.606757
C                 9.403860   10.030553   -0.041517
C                 9.084524   10.391125    1.253004
H                10.140263   10.593148   -0.599919
H                 9.053194    8.588592   -1.615341
H                 7.442918    7.259015   -0.276423
F                 5.170349    8.870162    5.370895
F                 9.878031   12.087875    5.460848
F                 5.665654   10.425450    0.875215
F                 8.502487    7.653990    5.261830
N                 6.308754    8.623605    3.445384
N                 7.121990   12.085100    4.935593
N                 6.368522   11.851563    2.470452
N                 7.896073    9.741385    5.842382
N                 9.426205   11.418674    3.353693
C                10.123373   12.216886    4.151476
C                 9.745565   11.427208    2.020617
C                 6.573288    7.943855    2.266778
C                 5.867571    6.766860    1.971853
H                 6.079373    6.229172    1.057454
C                 4.910445    6.299661    2.851100
H                 4.363970    5.391359    2.628268
C                 4.637144    7.004990    4.042323
H                 3.892091    6.687660    4.758618
C                 5.369486    8.142707    4.260898
C                 6.826354   13.245515    4.332879
C                 6.532523   13.130103    2.899273
C                 5.938354   11.676547    1.235557
C                 5.733014   12.692489    0.311016
C                 5.978091   13.990335    0.733683
H                 5.846465   14.820864    0.051285
C                 6.366694   14.218091    2.054384
H                 6.531903   15.224114    2.413643
C                 6.733210   14.427902    5.064335
H                 6.500491   15.363040    4.574495
C                 6.906682   14.373773    6.442985
H                 6.828903   15.276871    7.035558
C                 7.168613   13.155278    7.062160
H                 7.299205   13.103377    8.133685
C                 7.282811   12.016220    6.270333
C                 7.643152   10.685637    6.790812
C                 7.746236   10.383950    8.139588
H                 7.535021   11.132764    8.889122
H                 5.385949   12.451716   -0.684766
C                10.675337   12.333308    1.506054
C                11.069142   13.133497    3.741011
C                11.327199   13.201750    2.368594
H                10.887428   12.346499    0.445743
H                12.050398   13.912201    1.987317
H                11.578671   13.749055    4.469677
C                 8.261717    8.531294    6.233858
C                 8.125365    9.095709    8.522629
C                 8.396648    8.138706    7.555588
H                 8.210048    8.844926    9.572689
H                 8.701201    7.128345    7.792207
59
F 142
Fe                 7.510450   10.308483    3.797450
N                 8.150326    9.687872    1.961001
C                 7.565233    8.549955    1.438844
C                 7.903365    8.127283    0.153071
C                 8.809435    8.863945   -0.599716
C                 9.414194   10.006006   -0.041715
C                 9.091448   10.378123    1.248778
H                10.153809   10.561856   -0.602598
H                 9.064160    8.552559   -1.604948
H                 7.444756    7.238713   -0.261177
F                 5.183070    8.898896    5.378864
F                 9.856639   12.126666    5.442564
F                 5.699564   10.443715    0.850049
F                 8.545176    7.666721    5.240688
N                 6.312965    8.632235    3.451302
N                 7.108624   12.082199    4.938799
N                 6.375049   11.861564    2.464776
N                 7.911270    9.743055    5.832441
N                 9.420979   11.429639    3.340694
C                10.113542   12.236718    4.133780
C                 9.750525   11.420676    2.009829
C                 6.571089    7.945936    2.275419
C                 5.856895    6.772071    1.988238
H                 6.062046    6.228844    1.075568
C                 4.899275    6.315682    2.872713
H                 4.346115    5.410057    2.655534
C                 4.633375    7.028126    4.061823
H                 3.888034    6.718502    4.781169
C                 5.373202    8.162312    4.272569
C                 6.807049   13.244562    4.342486
C                 6.524889   13.137932    2.905737
C                 5.959963   11.693487    1.223626
C                 5.757938   12.715459    0.304971
C                 5.988185   14.011517    0.740913
H                 5.858395   14.846666    0.063829
C                 6.359836   14.231327    2.067903
H                 6.513667   15.235625    2.436757
C                 6.701484   14.421304    5.081428
H                 6.463291   15.357927    4.597071
C                 6.870639   14.359633    6.460245
H                 6.783466   15.258203    7.058363
C                 7.141849   13.139513    7.072228
H                 7.271175   13.082012    8.143618
C                 7.267841   12.006605    6.273563
C                 7.641335   10.676829    6.786415
C                 7.738722   10.366175    8.133616
H                 7.512863   11.106573    8.887236
H                 5.424580   12.480164   -0.696778
C                10.687581   12.316963    1.491694
C                11.065795   13.144741    3.719227
C                11.335731   13.194034    2.348423
H                10.908691   12.315876    0.433166
H                12.064926   13.896648    1.964078
H                11.571063   13.768209    4.444126
C                 8.288086    8.534300    6.217138
C                 8.129631    9.079344    8.509392
C                 8.418572    8.133180    7.536858
H                 8.209389    8.821157    9.558042
H                 8.732695    7.124421    7.767773
59
F 143
Fe                 7.504172   10.319090    3.788321
N                 8.159170    9.678576    1.963681
C                 7.570861    8.539522    1.446670
C                 7.914869    8.105340    0.165802
C                 8.827979    8.832343   -0.586943
C                 9.433516    9.977522   -0.034847
C                 9.104468   10.361015    1.250445
H                10.177188   10.526844   -0.596723
H                 9.087367    8.512262   -1.588261
H                 7.454815    7.215409   -0.244048
F                 5.180313    8.938758    5.373548
F                 9.839167   12.161908    5.429345
F                 5.740130   10.459053    0.824647
F                 8.568825    7.675949    5.215667
N                 6.311287    8.644368    3.452066
N                 7.099173   12.080844    4.939911
N                 6.383404   11.871015    2.458068
N                 7.920139    9.743889    5.820192
N                 9.419549   11.437090    3.333181
C                10.106323   12.253726    4.121320
C                 9.759644   11.411488    2.005441
C                 6.569328    7.947744    2.282073
C                 5.847059    6.776709    2.002320
H                 6.050354    6.224939    1.094322
C                 4.883909    6.334693    2.887931
H                 4.324715    5.431487    2.676162
C                 4.619151    7.058151    4.071567
H                 3.869430    6.758813    4.790684
C                 5.366015    8.188638    4.274982
C                 6.788853   13.244478    4.350374
C                 6.513220   13.145561    2.911613
C                 5.980160   11.708509    1.212020
C                 5.770134   12.736106    0.301440
C                 5.977874   14.031111    0.751064
H                 5.840312   14.870738    0.081109
C                 6.337497   14.243783    2.082594
H                 6.474516   15.246795    2.461221
C                 6.672262   14.415693    5.096568
H                 6.426885   15.353519    4.618205
C                 6.841008   14.347140    6.475063
H                 6.745775   15.241296    7.078535
C                 7.122939   13.125838    7.079721
H                 7.252927   13.063078    8.150721
C                 7.258704   11.998870    6.274497
C                 7.643807   10.669637    6.779851
C                 7.744546   10.351858    8.125215
H                 7.512931   11.085710    8.883484
H                 5.447867   12.505247   -0.704950
C                10.702274   12.299295    1.483637
C                11.063557   13.155120    3.702969
C                11.345087   13.186394    2.334438
H                10.932185   12.284411    0.427123
H                12.078692   13.882769    1.947148
H                11.563432   13.787222    4.424136
C                 8.306311    8.535851    6.197239
C                 8.145668    9.065827    8.492930
C                 8.441100    8.127836    7.514497
H                 8.228111    8.801844    9.539925
H                 8.762982    7.120073    7.739039
59
F 144
Fe                 7.495059   10.330824    3.778253
N                 8.169037    9.667444    1.969489
C                 7.576321    8.529518    1.454236
C                 7.924756    8.087195    0.177166
C                 8.844811    8.805973   -0.574553
C                 9.451722    9.952355   -0.025906
C                 9.117909   10.344202    1.255445
H                10.198723   10.496684   -0.588161
H                 9.107534    8.479798   -1.573038
H                 7.462076    7.197712   -0.230727
F                 5.172249    8.957878    5.369585
F                 9.825985   12.189648    5.420840
F                 5.778031   10.473043    0.805049
F                 8.574663    7.685000    5.192672
N                 6.306029    8.652241    3.451545
N                 7.092547   12.084574    4.940733
N                 6.392114   11.881848    2.452718
N                 7.921047    9.747404    5.808987
N                 9.419437   11.441805    3.329693
C                10.102086   12.265764    4.113719
C                 9.769744   11.401014    2.005119
C                 6.566841    7.947973    2.286544
C                 5.840667    6.778491    2.009690
H                 6.045156    6.221574    1.105113
C                 4.872902    6.344366    2.893983
H                 4.310913    5.442370    2.684449
C                 4.607664    7.073790    4.074057
H                 3.855578    6.779661    4.792846
C                 5.357523    8.202780    4.274334
C                 6.775194   13.248910    4.356481
C                 6.501805   13.155095    2.916672
C                 5.996430   11.722765    1.203484
C                 5.772806   12.754181    0.300520
C                 5.957272   14.048600    0.761324
H                 5.807282   14.891414    0.098094
C                 6.310012   14.256311    2.095541
H                 6.429386   15.258475    2.482095
C                 6.652425   14.416114    5.108152
H                 6.402275   15.355197    4.634820
C                 6.822915   14.342262    6.486162
H                 6.723532   15.233211    7.093687
C                 7.112307   13.119936    7.085129
H                 7.243790   13.053111    8.155694
C                 7.253304   11.997362    6.274815
C                 7.645619   10.667867    6.773627
C                 7.753445   10.344890    8.117284
H                 7.522315   11.074516    8.879782
H                 5.457982   12.526093   -0.708841
C                10.718426   12.280664    1.480720
C                11.064781   13.160309    3.692712
C                11.356923   13.175850    2.326410
H                10.956568   12.253563    0.426308
H                12.095145   13.866136    1.936998
H                11.560538   13.799104    4.410827
C                 8.313381    8.539469    6.179096
C                 8.161195    9.058850    8.477707
C                 8.455755    8.126196    7.493970
H                 8.249494    8.790717    9.523168
H                 8.782513    7.118697    7.712634
59
F 145
Fe                 7.483397   10.344214    3.769960
N                 8.175251    9.656212    1.978816
C                 7.577861    8.518826    1.466666
C                 7.932079    8.065378    0.194825
C                 8.861468    8.772799   -0.555499
C                 9.470816    9.920390   -0.011354
C                 9.130492   10.323821    1.264410
H                10.223489   10.456935   -0.573438
H                 9.129084    8.437861   -1.549781
H                 7.466553    7.175926   -0.209915
F                 5.163079    8.977862    5.372066
F                 9.808090   12.222987    5.412367
F                 5.817525   10.491806    0.785316
F                 8.586890    7.719689    5.136921
N                 6.297741    8.661481    3.456044
N                 7.082675   12.092625    4.942673
N                 6.399342   11.896449    2.448454
N                 7.921350    9.760703    5.791813
N                 9.417576   11.446719    3.327928
C                10.095646   12.279218    4.106792
C                 9.779922   11.387316    2.007538
C                 6.560447    7.948764    2.296329
C                 5.830487    6.780418    2.023648
H                 6.035696    6.217832    1.122768
C                 4.859215    6.354219    2.907675
H                 4.294700    5.453027    2.701491
C                 4.594538    7.090102    4.084078
H                 3.841140    6.801205    4.803608
C                 5.347099    8.217981    4.279893
C                 6.755867   13.256701    4.364296
C                 6.490069   13.168137    2.922359
C                 6.015796   11.741210    1.194671
C                 5.785297   12.776239    0.297587
C                 5.948466   14.069452    0.769239
H                 5.791648   14.915115    0.111252
C                 6.289062   14.272091    2.107518
H                 6.392222   15.272988    2.501873
C                 6.619846   14.418310    5.122854
H                 6.361918   15.358018    4.654939
C                 6.788116   14.337809    6.500816
H                 6.678620   15.224237    7.113203
C                 7.088497   13.114801    7.093548
H                 7.218530   13.041963    8.164008
C                 7.241378   11.998940    6.276739
C                 7.645662   10.669509    6.765755
C                 7.766227   10.332523    8.104881
H                 7.535427   11.051665    8.877530
H                 5.481670   12.551304   -0.715896
C                10.736911   12.255924    1.480191
C                11.065788   13.164510    3.682687
C                11.371086   13.160274    2.319531
H                10.984983   12.213707    0.428615
H                12.115683   13.842297    1.927703
H                11.556854   13.811325    4.396848
C                 8.327350    8.552588    6.142252
C                 8.187491    9.045259    8.446401
C                 8.483271    8.124845    7.450628
H                 8.286093    8.766130    9.488064
H                 8.820463    7.118160    7.656768
59
F 146
Fe                 7.485360   10.356847    3.762608
N                 8.178367    9.650784    1.980664
C                 7.578628    8.512997    1.472567
C                 7.934736    8.050746    0.205120
C                 8.869303    8.750531   -0.546977
C                 9.479555    9.899653   -0.008510
C                 9.136708   10.312643    1.263817
H                10.234580   10.431079   -0.572306
H                 9.139124    8.408300   -1.538161
H                 7.467715    7.160282   -0.195628
F                 5.163332    8.989834    5.376473
F                 9.795446   12.255464    5.395673
F                 5.844589   10.508437    0.771937
F                 8.589113    7.726957    5.115818
N                 6.295894    8.668879    3.459041
N                 7.077776   12.094702    4.946669
N                 6.406610   11.907123    2.447153
N                 7.923325    9.763438    5.783734
N                 9.415211   11.455872    3.317824
C                10.089725   12.296981    4.091027
C                 9.784218   11.381802    1.999506
C                 6.558027    7.949898    2.303751
C                 5.828126    6.780634    2.036108
H                 6.033452    6.213932    1.137886
C                 4.857174    6.358111    2.922455
H                 4.292654    5.455938    2.720630
C                 4.594249    7.098735    4.095553
H                 3.842318    6.812638    4.817749
C                 5.346863    8.227948    4.285908
C                 6.744923   13.259385    4.372932
C                 6.487128   13.176850    2.928980
C                 6.032956   11.756558    1.189599
C                 5.803382   12.795330    0.296693
C                 5.956028   14.086716    0.776708
H                 5.799515   14.935156    0.122247
C                 6.285885   14.283880    2.118575
H                 6.381073   15.283206    2.518860
C                 6.597943   14.416125    5.136870
H                 6.333442   15.356092    4.673135
C                 6.764385   14.330087    6.514758
H                 6.646854   15.212654    7.131219
C                 7.073502   13.106585    7.102149
H                 7.202651   13.029613    8.172446
C                 7.235127   11.995661    6.280398
C                 7.645429   10.665812    6.762707
C                 7.766397   10.321288    8.099912
H                 7.533671   11.035295    8.876778
H                 5.508675   12.574369   -0.720287
C                10.744964   12.244147    1.468149
C                11.062410   13.176905    3.662277
C                11.375210   13.157165    2.300699
H                10.998718   12.190446    0.418469
H                12.122418   13.834282    1.905352
H                11.549975   13.831373    4.371843
C                 8.330080    8.553583    6.126645
C                 8.189714    9.032646    8.433672
C                 8.486443    8.118267    7.432504
H                 8.288564    8.747481    9.473675
H                 8.824298    7.110650    7.632901
59
F 147
Fe                 7.489069   10.369331    3.755533
N                 8.181033    9.646121    1.981542
C                 7.579027    8.507904    1.477777
C                 7.936400    8.037057    0.214623
C                 8.875728    8.729461   -0.539594
C                 9.486962    9.880043   -0.007030
C                 9.142157   10.302452    1.262046
H                10.244038   10.406471   -0.572778
H                 9.147332    8.380049   -1.527768
H                 7.467911    7.145523   -0.181978
F                 5.165046    9.001838    5.381403
F                 9.783205   12.287982    5.377434
F                 5.870260   10.525102    0.758931
F                 8.594960    7.731790    5.099224
N                 6.295191    8.676241    3.462366
N                 7.073153   12.095607    4.950678
N                 6.413685   11.917238    2.445987
N                 7.926872    9.764838    5.776663
N                 9.412801   11.465534    3.306419
C                10.083967   12.315101    4.073856
C                 9.787924   11.377101    1.990122
C                 6.555914    7.951389    2.311156
C                 5.825871    6.781407    2.048586
H                 6.030805    6.210843    1.152773
C                 4.855482    6.362517    2.937525
H                 4.290709    5.459540    2.740063
C                 4.594797    7.107724    4.107436
H                 3.844380    6.824567    4.832378
C                 5.347807    8.238038    4.292351
C                 6.734164   13.260908    4.381573
C                 6.484984   13.184808    2.935598
C                 6.050078   11.771697    1.184697
C                 5.822924   12.814381    0.295822
C                 5.966348   14.103729    0.784051
H                 5.811425   14.955038    0.132961
C                 6.285076   14.295109    2.129523
H                 6.373207   15.292720    2.535684
C                 6.575553   14.412519    5.150831
H                 6.304204   15.352524    4.691143
C                 6.739873   14.320908    6.528644
H                 6.613828   15.199419    7.149205
C                 7.058076   13.097102    7.110660
H                 7.186234   13.016123    8.180784
C                 7.228959   11.991193    6.284055
C                 7.645230   10.661108    6.760064
C                 7.764676   10.309867    8.095693
H                 7.528584   11.019092    8.875946
H                 5.537234   12.597733   -0.724648
C                10.752159   12.233452    1.454751
C                11.058951   13.189765    3.640391
C                11.378734   13.154861    2.280417
H                11.011206   12.168598    0.407005
H                12.128380   13.827191    1.881534
H                11.543265   13.851722    4.345213
C                 8.334254    8.553593    6.113726
C                 8.189773    9.020251    8.423236
C                 8.489171    8.111635    7.417610
H                 8.287274    8.729658    9.461862
H                 8.827635    7.103284    7.613197
59
F 148
Fe                 7.489297   10.383277    3.747629
N                 8.182134    9.642553    1.983395
C                 7.577737    8.503447    1.484580
C                 7.938631    8.021742    0.227062
C                 8.885294    8.704141   -0.527882
C                 9.498411    9.855971   -0.001274
C                 9.149124   10.290196    1.262789
H                10.260259   10.374860   -0.567573
H                 9.160677    8.345569   -1.511711
H                 7.468657    7.128949   -0.164921
F                 5.164014    9.018844    5.386157
F                 9.768795   12.320457    5.360692
F                 5.896529   10.543558    0.744061
F                 8.614221    7.746146    5.071894
N                 6.291591    8.686239    3.466184
N                 7.065850   12.097993    4.953301
N                 6.418274   11.929047    2.443675
N                 7.934059    9.769814    5.765249
N                 9.410575   11.474147    3.296770
C                10.078874   12.330972    4.059061
C                 9.794155   11.369646    1.983706
C                 6.551028    7.954915    2.319290
C                 5.819582    6.784821    2.062035
H                 6.023883    6.209773    1.168998
C                 4.848940    6.371053    2.953239
H                 4.283059    5.467809    2.760225
C                 4.590571    7.121529    4.119764
H                 3.841023    6.842269    4.847126
C                 5.345056    8.252073    4.299121
C                 6.718258   13.263435    4.389682
C                 6.478053   13.194217    2.941642
C                 6.065538   11.788605    1.178520
C                 5.839518   12.835276    0.294117
C                 5.971116   14.122456    0.791251
H                 5.816563   14.976674    0.143904
C                 6.277688   14.307843    2.140487
H                 6.356586   15.303591    2.553119
C                 6.545394   14.408759    5.165184
H                 6.265552   15.348563    4.710190
C                 6.707310   14.310569    6.542873
H                 6.570589   15.184081    7.168215
C                 7.037204   13.086763    7.118652
H                 7.164445   13.001018    8.188536
C                 7.220121   11.987200    6.286272
C                 7.646185   10.657447    6.754427
C                 7.766541   10.297400    8.087613
H                 7.525002   10.999334    8.872840
H                 5.563824   12.623071   -0.730029
C                10.765215   12.216856    1.445717
C                11.059564   13.197384    3.622382
C                11.389090   13.145447    2.265113
H                11.031553   12.139372    0.400678
H                12.143929   13.810534    1.863892
H                11.540863   13.866077    4.322894
C                 8.348330    8.558490    6.093092
C                 8.199003    9.007841    8.405822
C                 8.504777    8.108118    7.393938
H                 8.297061    8.710175    9.442390
H                 8.848772    7.100392    7.582897
59
F 149
Fe                 7.460736   10.389000    3.745541
N                 8.165588    9.622115    2.001211
C                 7.548886    8.486841    1.506116
C                 7.914442    7.989426    0.255029
C                 8.879368    8.649031   -0.494962
C                 9.507212    9.795171    0.029336
C                 9.150763   10.246439    1.284563
H                10.284710   10.294963   -0.532727
H                 9.159797    8.277379   -1.472512
H                 7.435058    7.100141   -0.133645
F                 5.150609    9.038507    5.410422
F                 9.746830   12.326945    5.362747
F                 5.926719   10.569132    0.725481
F                 8.717502    7.814911    4.987248
N                 6.263380    8.692768    3.484994
N                 7.045635   12.098480    4.960898
N                 6.408079   11.942284    2.447201
N                 7.965672    9.786646    5.736370
N                 9.405571   11.453414    3.306363
C                10.078364   12.307900    4.066771
C                 9.806578   11.323500    2.001732
C                 6.513248    7.955738    2.338671
C                 5.764973    6.795064    2.084038
H                 5.959745    6.216572    1.191103
C                 4.791023    6.395214    2.977353
H                 4.212465    5.499691    2.785872
C                 4.546172    7.148826    4.145713
H                 3.796282    6.878274    4.875983
C                 5.315437    8.269400    4.322265
C                 6.673096   13.261302    4.410103
C                 6.444318   13.203117    2.959486
C                 6.072532   11.811268    1.176083
C                 5.842095   12.864692    0.300762
C                 5.947866   14.147807    0.813881
H                 5.788320   15.006956    0.174318
C                 6.235654   14.322358    2.168825
H                 6.294864   15.314325    2.593834
C                 6.469131   14.392387    5.199358
H                 6.168710   15.330891    4.754886
C                 6.627222   14.279968    6.576466
H                 6.465460   15.141578    7.212275
C                 6.986300   13.057542    7.138649
H                 7.112225   12.960754    8.207856
C                 7.199010   11.974084    6.293033
C                 7.661185   10.649282    6.741605
C                 7.806802   10.269266    8.066439
H                 7.552377   10.948710    8.867409
H                 5.582839   12.660166   -0.729212
C                10.804068   12.141305    1.467565
C                11.085454   13.146329    3.634078
C                11.435976   13.067405    2.284240
H                11.085852   12.043192    0.428427
H                12.212291   13.709338    1.886295
H                11.569104   13.814984    4.333039
C                 8.429214    8.586455    6.033934
C                 8.284521    8.988066    8.354767
C                 8.614226    8.117488    7.324068
H                 8.401988    8.674436    9.384600
H                 8.997001    7.120240    7.492590
59
F 150
Fe                 7.506699   10.395805    3.737809
N                 8.204089    9.628183    1.991564
C                 7.582462    8.488516    1.511472
C                 7.965598    7.961378    0.276215
C                 8.949321    8.596570   -0.468118
C                 9.579904    9.749283    0.042787
C                 9.205133   10.228685    1.281523
H                10.370788   10.230693   -0.516548
H                 9.243309    8.202681   -1.432957
H                 7.483847    7.068818   -0.102519
F                 5.128238    9.220852    5.335938
F                 9.713121   12.412963    5.319767
F                 6.018032   10.585004    0.662331
F                 8.780199    7.828059    4.969076
N                 6.274803    8.759467    3.464588
N                 7.022464   12.075890    4.947386
N                 6.430766   11.941905    2.416556
N                 7.998844    9.784720    5.724331
N                 9.427034   11.479171    3.282722
C                10.077469   12.358438    4.033755
C                 9.851682   11.320222    1.989203
C                 6.525991    7.992038    2.337169
C                 5.749311    6.845538    2.100269
H                 5.942957    6.237868    1.226493
C                 4.745982    6.500773    2.983809
H                 4.145616    5.617140    2.804523
C                 4.491299    7.297022    4.124709
H                 3.711442    7.071964    4.838802
C                 5.290450    8.396882    4.286932
C                 6.621284   13.234351    4.404978
C                 6.414053   13.192733    2.950651
C                 6.114391   11.821985    1.139865
C                 5.854161   12.882298    0.280658
C                 5.906967   14.158713    0.817118
H                 5.722113   15.022992    0.191421
C                 6.173696   14.318628    2.178042
H                 6.191510   15.304474    2.620431
C                 6.372734   14.350376    5.203106
H                 6.046539   15.282654    4.764158
C                 6.521383   14.232013    6.580072
H                 6.324580   15.081831    7.221821
C                 6.918454   13.017829    7.133777
H                 7.039206   12.916217    8.203009
C                 7.173743   11.949461    6.281565
C                 7.676609   10.639622    6.729806
C                 7.840616   10.264281    8.053994
H                 7.576758   10.937533    8.857001
H                 5.613269   12.686881   -0.755546
C                10.857813   12.125855    1.455322
C                11.090441   13.189640    3.599943
C                11.470651   13.074834    2.261448
H                11.160313   12.002864    0.424662
H                12.253358   13.708699    1.863119
H                11.555048   13.880899    4.289762
C                 8.486980    8.593528    6.018566
C                 8.350766    8.994957    8.339545
C                 8.690825    8.129680    7.307600
H                 8.483601    8.685679    9.368823
H                 9.095227    7.140761    7.474648
59
F 151
Fe                 7.516623   10.405693    3.731041
N                 8.214237    9.622553    1.992140
C                 7.587841    8.484257    1.515395
C                 7.973210    7.947652    0.285322
C                 8.964635    8.572596   -0.458125
C                 9.598905    9.724935    0.048390
C                 9.220899   10.214465    1.282361
H                10.394068   10.199184   -0.511006
H                 9.260737    8.171232   -1.419228
H                 7.487585    7.055974   -0.090591
F                 5.125220    9.256010    5.325686
F                 9.700314   12.443516    5.300445
F                 6.050741   10.598178    0.648164
F                 8.793934    7.833690    4.956113
N                 6.275193    8.774893    3.461598
N                 7.015144   12.073192    4.949702
N                 6.437142   11.948152    2.414151
N                 8.007418    9.786045    5.717309
N                 9.431211   11.485462    3.272386
C                10.077360   12.372015    4.018918
C                 9.866315   11.310257    1.984020
C                 6.524947    7.999159    2.339985
C                 5.741951    6.856213    2.107427
H                 5.934698    6.241987    1.238043
C                 4.733392    6.523407    2.989775
H                 4.127944    5.642545    2.813964
C                 4.479986    7.328357    4.124642
H                 3.696230    7.112874    4.837433
C                 5.285827    8.424082    4.282742
C                 6.603812   13.230489    4.412187
C                 6.400767   13.194947    2.956972
C                 6.126572   11.832693    1.135496
C                 5.852723   12.895168    0.283173
C                 5.885164   14.168306    0.828691
H                 5.689095   15.034191    0.208650
C                 6.146181   14.322488    2.191381
H                 6.148565   15.305499    2.640319
C                 6.343381   14.340300    5.215240
H                 6.008142   15.271333    4.780569
C                 6.493031   14.217487    6.591647
H                 6.287571   15.062452    7.237074
C                 6.902638   13.005091    7.140031
H                 7.024410   12.900187    8.208815
C                 7.168107   11.942884    6.283256
C                 7.681214   10.635418    6.726163
C                 7.848326   10.256697    8.049029
H                 7.581537   10.926011    8.854346
H                 5.617676   12.703544   -0.755080
C                10.880356   12.106262    1.450435
C                11.097042   13.194442    3.584685
C                11.489338   13.062179    2.251100
H                11.191955   11.970424    0.424117
H                12.278099   13.688418    1.852658
H                11.557578   13.892486    4.270373
C                 8.499825    8.595680    6.007649
C                 8.364823    8.989010    8.330181
C                 8.706963    8.128533    7.295032
H                 8.500179    8.677074    9.358328
H                 9.115160    7.140531    7.458234
59
F 152
Fe                 7.523714   10.417155    3.723260
N                 8.222697    9.617550    1.993061
C                 7.591025    8.481382    1.518612
C                 7.977885    7.936547    0.293091
C                 8.977161    8.551393   -0.449009
C                 9.616038    9.702221    0.054325
C                 9.235416   10.200899    1.284002
H                10.415773   10.169246   -0.504646
H                 9.274866    8.143375   -1.406802
H                 7.487945    7.046406   -0.080883
F                 5.125446    9.280101    5.321717
F                 9.688464   12.470794    5.283013
F                 6.081048   10.612493    0.634690
F                 8.806353    7.841206    4.942199
N                 6.274785    8.788164    3.459651
N                 7.007838   12.073086    4.951277
N                 6.441411   11.955712    2.411644
N                 8.015357    9.789687    5.709196
N                 9.435153   11.490686    3.263444
C                10.078337   12.382764    4.006351
C                 9.880920   11.299481    1.980566
C                 6.522475    8.006337    2.342218
C                 5.734172    6.866645    2.112475
H                 5.925450    6.248133    1.245820
C                 4.722450    6.542243    2.994488
H                 4.112746    5.663851    2.821046
C                 4.472095    7.352337    4.125981
H                 3.686856    7.143173    4.839037
C                 5.283276    8.444785    4.281168
C                 6.585770   13.228735    4.418443
C                 6.386245   13.198542    2.962466
C                 6.136906   11.844397    1.131002
C                 5.850509   12.908538    0.284886
C                 5.863191   14.178303    0.838788
H                 5.656713   15.045410    0.223853
C                 6.118192   14.327195    2.203205
H                 6.105738   15.307337    2.658168
C                 6.313649   14.332347    5.226184
H                 5.969031   15.261865    4.795688
C                 6.464782   14.205315    6.602017
H                 6.250706   15.045398    7.251002
C                 6.887145   12.995012    7.145282
H                 7.009951   12.887024    8.213633
C                 7.162714   11.938940    6.284090
C                 7.685944   10.633764    6.721475
C                 7.856705   10.251862    8.042975
H                 7.587570   10.917436    8.850595
H                 5.621636   12.720452   -0.755389
C                10.904380   12.084637    1.448532
C                11.106272   13.194987    3.572996
C                11.510828   13.045759    2.244646
H                11.225291   11.936198    0.426853
H                12.306856   13.663312    1.847106
H                11.563758   13.898354    4.255265
C                 8.511971    8.600136    5.995657
C                 8.379301    8.985759    8.319731
C                 8.722865    8.129890    7.281379
H                 8.517503    8.671292    9.346728
H                 9.134665    7.142748    7.440706
59
F 153
Fe                 7.529105   10.429226    3.714951
N                 8.230575    9.612752    1.994468
C                 7.593419    8.478935    1.521939
C                 7.982253    7.925641    0.301288
C                 8.990168    8.529710   -0.438695
C                 9.634091    9.678550    0.061973
C                 9.250342   10.186684    1.286955
H                10.439177   10.137697   -0.495858
H                 9.289871    8.114818   -1.392897
H                 7.487813    7.037302   -0.071061
F                 5.124046    9.304100    5.317291
F                 9.676748   12.496989    5.266482
F                 6.111773   10.627839    0.620996
F                 8.818683    7.850226    4.925882
N                 6.272742    8.801884    3.457163
N                 7.000269   12.074000    4.952342
N                 6.444525   11.963971    2.408951
N                 8.023322    9.794380    5.699747
N                 9.439552   11.494887    3.255730
C                10.080060   12.391979    3.995276
C                 9.896474   11.287405    1.978906
C                 6.518785    8.014122    2.343947
C                 5.725243    6.877731    2.116646
H                 5.915273    6.255035    1.252728
C                 4.710261    6.561561    2.998055
H                 4.096419    5.685638    2.826722
C                 4.462770    7.376493    4.126324
H                 3.676070    7.173357    4.839523
C                 5.279146    8.465683    4.278926
C                 6.566128   13.227441    4.424414
C                 6.369622   13.202464    2.967760
C                 6.146534   11.856760    1.126258
C                 5.847091   12.922180    0.286279
C                 5.838683   14.188165    0.848628
H                 5.621228   15.056177    0.238770
C                 6.087170   14.331783    2.214816
H                 6.059016   15.308764    2.675802
C                 6.281665   14.324370    5.237017
H                 5.926654   15.251976    4.810922
C                 6.434842   14.193056    6.612198
H                 6.211556   15.027843    7.264895
C                 6.871108   12.985307    7.150131
H                 6.995000   12.874191    8.218036
C                 7.157474   11.935854    6.284328
C                 7.691841   10.633247    6.715725
C                 7.868530   10.248488    8.035623
H                 7.598214   10.910347    8.845875
H                 5.624957   12.737645   -0.756087
C                10.930273   12.060808    1.449280
C                11.117117   13.193149    3.563664
C                11.534528   13.026619    2.241144
H                11.260898   11.899479    0.432680
H                12.338504   13.634816    1.845180
H                11.571697   13.901484    4.242716
C                 8.525180    8.605955    5.981707
C                 8.398231    8.984295    8.307378
C                 8.742014    8.132970    7.265501
H                 8.541064    8.667609    9.333058
H                 9.158147    7.146961    7.420554
59
F 154
Fe                 7.486988   10.448395    3.697098
N                 8.241470    9.599462    2.021940
C                 7.598690    8.466971    1.546870
C                 8.006573    7.895214    0.339635
C                 9.035263    8.477876   -0.385785
C                 9.680865    9.627678    0.114108
C                 9.277448   10.155082    1.323383
H                10.500777   10.071830   -0.433905
H                 9.349962    8.048384   -1.328651
H                 7.508437    7.008871   -0.032649
F                 5.069291    9.345911    5.288650
F                 9.654764   12.539176    5.266447
F                 6.162863   10.657656    0.602399
F                 8.786120    7.865755    4.848335
N                 6.237811    8.822269    3.447808
N                 6.991308   12.090254    4.944973
N                 6.440031   11.988400    2.402491
N                 8.015959    9.805070    5.656369
N                 9.440345   11.497938    3.271613
C                10.074815   12.404408    4.003576
C                 9.918626   11.264547    2.008604
C                 6.503844    8.019698    2.349280
C                 5.709187    6.882846    2.122418
H                 5.911919    6.248308    1.270083
C                 4.679955    6.579981    2.991136
H                 4.066779    5.703457    2.820370
C                 4.417557    7.407150    4.108352
H                 3.621628    7.211340    4.813284
C                 5.233443    8.496253    4.260500
C                 6.536075   13.240074    4.428461
C                 6.332618   13.220239    2.972077
C                 6.152422   11.882877    1.117158
C                 5.823533   12.946115    0.285684
C                 5.774877   14.205959    0.859726
H                 5.532108   15.072150    0.256869
C                 6.018295   14.346263    2.227430
H                 5.962862   15.318757    2.695487
C                 6.242998   14.326476    5.252047
H                 5.871057   15.252466    4.836960
C                 6.410529   14.185835    6.624930
H                 6.180711   15.012116    7.286117
C                 6.868422   12.980324    7.150499
H                 7.000281   12.861873    8.216767
C                 7.161369   11.941884    6.273807
C                 7.713749   10.639735    6.685416
C                 7.934869   10.251261    7.997245
H                 7.691816   10.910903    8.817890
H                 5.611298   12.764818   -0.759284
C                10.966463   12.019727    1.481138
C                11.125363   13.190843    3.574691
C                11.564270   12.997158    2.264130
H                11.312930   11.836841    0.473612
H                12.378819   13.592451    1.870140
H                11.572577   13.908888    4.248452
C                 8.527079    8.615702    5.917291
C                 8.476090    8.987178    8.246945
C                 8.785859    8.138959    7.191795
H                 8.654232    8.667824    9.266271
H                 9.207648    7.152914    7.330467
59
F 155
Fe                 7.467709   10.463757    3.683035
N                 8.249416    9.589850    2.036325
C                 7.599251    8.460198    1.561223
C                 8.019776    7.871101    0.365838
C                 9.067558    8.432223   -0.347342
C                 9.719519    9.579705    0.151684
C                 9.301983   10.125520    1.347406
H                10.553356   10.007659   -0.387947
H                 9.392676    7.988989   -1.280279
H                 7.516164    6.987422   -0.005475
F                 5.042463    9.383002    5.272917
F                 9.627020   12.587245    5.250255
F                 6.211554   10.687317    0.581366
F                 8.816925    7.897768    4.794169
N                 6.218048    8.841606    3.442209
N                 6.976966   12.097091    4.941214
N                 6.436313   12.006617    2.396545
N                 8.026745    9.817813    5.626870
N                 9.441532   11.503226    3.274511
C                10.070444   12.418575    3.999552
C                 9.942720   11.239895    2.027009
C                 6.489385    8.030274    2.350888
C                 5.684568    6.900358    2.121583
H                 5.888786    6.259813    1.274098
C                 4.644695    6.611783    2.981953
H                 4.024293    5.740738    2.809185
C                 4.380754    7.445526    4.094803
H                 3.578025    7.258877    4.794479
C                 5.205059    8.527561    4.249061
C                 6.501640   13.242817    4.434633
C                 6.296085   13.229926    2.978045
C                 6.160472   11.906300    1.108137
C                 5.806287   12.968457    0.285789
C                 5.718111   14.220033    0.872998
H                 5.453151   15.085101    0.277915
C                 5.952743   14.353660    2.243040
H                 5.869166   15.319934    2.719772
C                 6.195872   14.318501    5.267662
H                 5.808736   15.242238    4.861634
C                 6.372074   14.169924    6.638729
H                 6.132994   14.987808    7.307026
C                 6.850579   12.967693    7.153699
H                 6.988575   12.842972    8.218529
C                 7.154916   11.940459    6.267836
C                 7.728857   10.642795    6.665014
C                 7.975908   10.250450    7.970973
H                 7.737297   10.902642    8.798887
H                 5.605778   12.792526   -0.762392
C                11.010339   11.971212    1.506148
C                11.139124   13.184361    3.576668
C                11.603732   12.958012    2.281008
H                11.375866   11.763432    0.510338
H                12.433629   13.535126    1.892012
H                11.579701   13.911775    4.244745
C                 8.560514    8.635216    5.872333
C                 8.539325    8.992898    8.204684
C                 8.845751    8.155312    7.140012
H                 8.738230    8.670508    9.219217
H                 9.284784    7.175198    7.266728
59
F 156
Fe                 7.471536   10.475283    3.673984
N                 8.257077    9.585354    2.038744
C                 7.601381    8.457634    1.566127
C                 8.028715    7.854995    0.379881
C                 9.089738    8.399890   -0.326160
C                 9.747460    9.545248    0.170530
C                 9.321723   10.105538    1.356581
H                10.590867    9.960742   -0.363902
H                 9.420769    7.945723   -1.251733
H                 7.520748    6.972947    0.010614
F                 5.032003    9.422070    5.257541
F                 9.608306   12.623268    5.228303
F                 6.247320   10.708052    0.566860
F                 8.844205    7.916644    4.767310
N                 6.211498    8.860672    3.435824
N                 6.966999   12.097398    4.941485
N                 6.437449   12.016821    2.393640
N                 8.039065    9.824644    5.613094
N                 9.446181   11.507708    3.267979
C                10.070258   12.430494    3.987875
C                 9.962999   11.222661    2.031530
C                 6.482315    8.041728    2.350156
C                 5.668578    6.917848    2.121834
H                 5.871603    6.271412    1.278519
C                 4.621639    6.642746    2.978005
H                 3.994447    5.776405    2.806062
C                 4.359014    7.483997    4.085724
H                 3.551104    7.307453    4.782050
C                 5.191886    8.559521    4.239050
C                 6.477068   13.239705    4.441384
C                 6.271696   13.232595    2.984471
C                 6.167684   11.921108    1.103539
C                 5.792919   12.982032    0.288757
C                 5.676088   14.226469    0.885900
H                 5.393563   15.090349    0.297204
C                 5.905547   14.354283    2.257412
H                 5.800146   15.314907    2.741178
C                 6.159379   14.307112    5.280634
H                 5.760951   15.228525    4.880408
C                 6.339694   14.153453    6.650592
H                 6.091820   14.964914    7.323495
C                 6.833833   12.954547    7.158633
H                 6.975223   12.825867    8.222563
C                 7.149154   11.935802    6.266856
C                 7.738387   10.642394    6.656019
C                 7.996534   10.247221    7.959002
H                 7.755775   10.893567    8.790896
H                 5.599276   12.810320   -0.761413
C                11.044370   11.937571    1.516369
C                11.151033   13.181682    3.569624
C                11.634032   12.931276    2.285230
H                11.423327   11.712094    0.529488
H                12.474498   13.495669    1.900272
H                11.586422   13.916625    4.232845
C                 8.586141    8.646502    5.850289
C                 8.574179    8.994538    8.184219
C                 8.883326    8.164426    7.114436
H                 8.782040    8.670018    9.196281
H                 9.332955    7.188328    7.234865
59
F 157
Fe                 7.484489   10.484828    3.667105
N                 8.269551    9.582712    2.038984
C                 7.609283    8.455824    1.570325
C                 8.045034    7.837547    0.395244
C                 9.119619    8.365599   -0.303121
C                 9.781778    9.510239    0.189686
C                 9.346449   10.086803    1.364415
H                10.634870    9.912935   -0.339133
H                 9.457639    7.899009   -1.219949
H                 7.533461    6.956369    0.028856
F                 5.013410    9.487138    5.222053
F                 9.592261   12.661772    5.202590
F                 6.276272   10.720939    0.558386
F                 8.864425    7.926463    4.746528
N                 6.205831    8.888348    3.422378
N                 6.959963   12.093365    4.943597
N                 6.438367   12.021270    2.393971
N                 8.051579    9.826362    5.602898
N                 9.455220   11.513481    3.259467
C                10.072676   12.445730    3.973084
C                 9.986641   11.208064    2.033863
C                 6.478972    8.056895    2.347076
C                 5.655913    6.938932    2.122474
H                 5.860485    6.281360    1.288134
C                 4.597510    6.684230    2.970935
H                 3.963126    5.822562    2.801882
C                 4.331095    7.540562    4.066550
H                 3.513106    7.380438    4.755020
C                 5.174061    8.608404    4.217204
C                 6.456101   13.232239    4.449651
C                 6.247257   13.229329    2.993020
C                 6.168355   11.927855    1.103767
C                 5.767071   12.985045    0.296761
C                 5.622853   14.222436    0.902302
H                 5.318483   15.083249    0.320042
C                 5.853395   14.346791    2.273965
H                 5.726019   15.301565    2.763970
C                 6.129281   14.292521    5.294443
H                 5.720702   15.211709    4.899548
C                 6.315469   14.135167    6.663153
H                 6.061072   14.941204    7.340126
C                 6.823961   12.939539    7.164757
H                 6.969946   12.807804    8.227701
C                 7.147723   11.928143    6.267685
C                 7.749691   10.638445    6.649867
C                 8.017088   10.240815    7.950280
H                 7.775542   10.882613    8.785471
H                 5.575186   12.815643   -0.754109
C                11.078835   11.909663    1.523429
C                11.162740   13.185251    3.558454
C                11.662973   12.911959    2.285355
H                11.469982   11.667786    0.545223
H                12.511620   13.466195    1.903595
H                11.591597   13.929296    4.215753
C                 8.607337    8.650951    5.833400
C                 8.604969    8.991624    8.168420
C                 8.914283    8.166927    7.094461
H                 8.820356    8.665388    9.178360
H                 9.370969    7.193466    7.209596
59
F 158
Fe                 7.496968   10.495610    3.660148
N                 8.282566    9.581065    2.039679
C                 7.616882    8.456323    1.573281
C                 8.060889    7.823044    0.409346
C                 9.150045    8.333319   -0.279616
C                 9.817692    9.475799    0.211039
C                 9.372761   10.068194    1.374252
H                10.681193    9.865053   -0.310877
H                 9.494995    7.854661   -1.187599
H                 7.545100    6.943723    0.044467
F                 4.994614    9.546503    5.187512
F                 9.576710   12.701187    5.176857
F                 6.297369   10.729173    0.553928
F                 8.885187    7.937129    4.727493
N                 6.199634    8.917448    3.407382
N                 6.953413   12.090132    4.945657
N                 6.433843   12.022832    2.396315
N                 8.065720    9.829924    5.593043
N                 9.465619   11.519433    3.252339
C                10.077537   12.459854    3.960294
C                10.013075   11.192178    2.039262
C                 6.474398    8.075101    2.340968
C                 5.640627    6.965040    2.116055
H                 5.846363    6.298327    1.289252
C                 4.569645    6.730105    2.954387
H                 3.926776    5.874818    2.784961
C                 4.300708    7.598645    4.039925
H                 3.472605    7.454221    4.719712
C                 5.155272    8.656914    4.192119
C                 6.433389   13.224343    4.457847
C                 6.218139   13.223467    3.002047
C                 6.161336   11.929825    1.106569
C                 5.731737   12.981236    0.306618
C                 5.560753   14.211730    0.919027
H                 5.233249   15.067924    0.342550
C                 5.794819   14.334742    2.290213
H                 5.646084   15.283629    2.785578
C                 6.098055   14.277969    5.307600
H                 5.677976   15.194069    4.917722
C                 6.292742   14.118551    6.674859
H                 6.032501   14.919567    7.355559
C                 6.817105   12.927186    7.170238
H                 6.969357   12.793493    8.232064
C                 7.148613   11.922662    6.268271
C                 7.764190   10.637381    6.643703
C                 8.042805   10.238973    7.941554
H                 7.801701   10.877246    8.779573
H                 5.539900   12.812601   -0.744383
C                11.118830   11.877522    1.536073
C                11.179640   13.184631    3.551848
C                11.698779   12.886845    2.291864
H                11.523503   11.617883    0.567982
H                12.557895   13.428389    1.915331
H                11.602652   13.936757    4.203711
C                 8.630704    8.657737    5.817572
C                 8.641269    8.993702    8.153253
C                 8.949262    8.173309    7.075613
H                 8.865591    8.666986    9.161097
H                 9.413157    7.202687    7.185818
59
F 159
Fe                 7.504407   10.505704    3.653126
N                 8.292981    9.576621    2.042941
C                 7.621820    8.454678    1.577504
C                 8.073485    7.807635    0.424171
C                 9.176209    8.301151   -0.255351
C                 9.848544    9.441702    0.233483
C                 9.394851   10.048630    1.385760
H                10.721277    9.818839   -0.281890
H                 9.527647    7.811256   -1.154808
H                 7.553878    6.930162    0.060349
F                 4.976478    9.591046    5.160506
F                 9.559441   12.739021    5.151213
F                 6.325741   10.743049    0.546485
F                 8.906163    7.948132    4.709961
N                 6.192087    8.940585    3.395303
N                 6.946094   12.087362    4.947980
N                 6.431908   12.027149    2.397496
N                 8.079244    9.834121    5.583410
N                 9.472397   11.524524    3.246003
C                10.078629   12.473664    3.947436
C                10.034685   11.176029    2.045547
C                 6.467815    8.089844    2.335718
C                 5.623706    6.988159    2.107602
H                 5.829955    6.315017    1.286144
C                 4.541299    6.769903    2.935656
H                 3.890235    5.921359    2.763641
C                 4.271277    7.646918    4.014055
H                 3.434679    7.515481    4.686031
C                 5.136709    8.695738    4.170301
C                 6.410840   13.217040    4.466110
C                 6.191768   13.219332    3.010734
C                 6.161371   11.936352    1.107130
C                 5.707850   12.982885    0.314073
C                 5.509645   14.205251    0.934409
H                 5.162215   15.057425    0.363681
C                 5.742889   14.325087    2.306012
H                 5.573133   15.267268    2.807320
C                 6.066972   14.263922    5.320757
H                 5.635512   15.176831    4.935852
C                 6.270060   14.102561    6.686560
H                 6.004122   14.898560    7.370935
C                 6.810346   12.915768    7.175734
H                 6.969257   12.780519    8.236388
C                 7.148965   11.917881    6.268985
C                 7.778571   10.637413    6.637565
C                 8.069706   10.239539    7.932848
H                 7.829351   10.874807    8.773356
H                 5.519541   12.816749   -0.737957
C                11.152379   11.846544    1.548741
C                11.191102   13.185249    3.544234
C                11.727684   12.863728    2.297430
H                11.569627   11.569662    0.590834
H                12.595924   13.393744    1.925436
H                11.608282   13.945892    4.189942
C                 8.654633    8.665926    5.802509
C                 8.679820    8.998948    8.138575
C                 8.986277    8.182450    7.057596
H                 8.914155    8.672770    9.144321
H                 9.458298    7.215217    7.163069
59
F 160
Fe                 7.509821   10.515870    3.645709
N                 8.301291    9.571542    2.046518
C                 7.624666    8.452625    1.581807
C                 8.082680    7.792938    0.438229
C                 9.197556    8.270820   -0.232632
C                 9.874425    9.409487    0.254373
C                 9.413375   10.029780    1.396552
H                10.755262    9.775508   -0.255166
H                 9.554491    7.770512   -1.124151
H                 7.559400    6.917187    0.075581
F                 4.964194    9.623838    5.142993
F                 9.541112   12.775680    5.124206
F                 6.359803   10.762804    0.535794
F                 8.926242    7.959268    4.693079
N                 6.185697    8.959456    3.386670
N                 6.938441   12.085099    4.949906
N                 6.433183   12.034590    2.396812
N                 8.091594    9.838764    5.573649
N                 9.476857   11.529550    3.238745
C                10.077274   12.487623    3.933172
C                10.052755   11.160692    2.050771
C                 6.461038    8.102321    2.332019
C                 5.607946    7.008189    2.100615
H                 5.813423    6.330951    1.282342
C                 4.517455    6.802635    2.921209
H                 3.859371    5.960035    2.746703
C                 4.248658    7.684944    3.995441
H                 3.406610    7.563113    4.662405
C                 5.122939    8.725969    4.155102
C                 6.389823   13.210788    4.473621
C                 6.169081   13.217388    3.018312
C                 6.167401   11.947729    1.105155
C                 5.692908   12.990189    0.319121
C                 5.467727   14.203330    0.948254
H                 5.102618   15.052022    0.383412
C                 5.697581   14.318309    2.320835
H                 5.507500   15.253090    2.828578
C                 6.037789   14.251020    5.333039
H                 5.595840   15.160950    4.952976
C                 6.248516   14.087634    6.697448
H                 5.977317   14.878786    7.385374
C                 6.803623   12.905253    7.180629
H                 6.968932   12.768700    8.240129
C                 7.148383   11.913567    6.269317
C                 7.790560   10.637471    6.631247
C                 8.091526   10.239351    7.924211
H                 7.850671   10.871171    8.767161
H                 5.510117   12.828067   -0.734499
C                11.181192   11.817523    1.559898
C                11.198845   13.187274    3.534611
C                11.751665   12.842886    2.301008
H                11.610185   11.524064    0.612177
H                12.628039   13.362324    1.933176
H                11.610287   13.956604    4.173671
C                 8.676166    8.674163    5.787735
C                 8.711996    9.003022    8.124378
C                 9.018290    8.190877    7.040167
H                 8.954224    8.676717    9.128215
H                 9.497576    7.226733    7.141145
59
F 161
Fe                 7.515117   10.526879    3.637632
N                 8.308634    9.567105    2.049287
C                 7.626394    8.451596    1.584930
C                 8.089096    7.780716    0.449895
C                 9.215103    8.243777   -0.212900
C                 9.897249    9.379678    0.273100
C                 9.430377   10.012030    1.406272
H                10.785605    9.735045   -0.230885
H                 9.576227    7.734212   -1.097455
H                 7.561619    6.907210    0.087959
F                 4.956630    9.650807    5.130669
F                 9.523822   12.809511    5.097107
F                 6.394320   10.785072    0.524230
F                 8.946055    7.971307    4.676685
N                 6.180943    8.976534    3.379573
N                 6.930942   12.083955    4.951027
N                 6.434823   12.043559    2.395194
N                 8.103496    9.844610    5.563624
N                 9.481328   11.533845    3.231098
C                10.076740   12.499607    3.919309
C                10.070381   11.145215    2.055794
C                 6.454750    8.114308    2.328612
C                 5.593712    7.027007    2.094352
H                 5.797659    6.346930    1.278060
C                 4.497387    6.831693    2.909614
H                 3.833125    5.994387    2.733058
C                 4.231251    7.717540    3.981367
H                 3.385668    7.603311    4.645201
C                 5.113125    8.751868    4.143646
C                 6.369419   13.205609    4.480117
C                 6.147261   13.216518    3.024862
C                 6.174112   11.960934    1.102199
C                 5.678842   12.998912    0.323171
C                 5.426986   14.202191    0.961048
H                 5.044403   15.047039    0.402047
C                 5.653583   14.312218    2.334561
H                 5.443715   15.239216    2.848651
C                 6.009165   14.239187    5.344134
H                 5.556865   15.145978    4.968731
C                 6.227124   14.073933    6.707191
H                 5.950606   14.860244    7.398547
C                 6.796653   12.896088    7.184577
H                 6.967904   12.758384    8.242971
C                 7.147449   11.910478    6.268895
C                 7.801310   10.638589    6.624506
C                 8.110280   10.239857    7.915389
H                 7.868198   10.868098    8.760645
H                 5.501571   12.841028   -0.732027
C                11.210121   11.787816    1.572079
C                11.207943   13.186706    3.526548
C                11.776642   12.820076    2.306518
H                11.650678   11.478198    0.634867
H                12.661618   13.328446    1.943840
H                11.614403   13.963711    4.159476
C                 8.696409    8.683359    5.773137
C                 8.740137    9.007500    8.110458
C                 9.047151    8.199862    7.023200
H                 8.988781    8.680724    9.112576
H                 9.533032    7.238584    7.119986
59
F 162
Fe                 7.521554   10.538673    3.629293
N                 8.315597    9.563576    2.051041
C                 7.627948    8.451537    1.586966
C                 8.093366    7.771368    0.458843
C                 9.228817    8.221258   -0.197323
C                 9.916534    9.353869    0.288134
C                 9.445737    9.996503    1.413932
H                10.811276    9.699706   -0.211179
H                 9.592526    7.703960   -1.076303
H                 7.561428    6.900453    0.097240
F                 4.953422    9.674525    5.121780
F                 9.509781   12.838463    5.071425
F                 6.426455   10.807222    0.513516
F                 8.964265    7.983249    4.661618
N                 6.178559    8.992264    3.373802
N                 6.924102   12.083714    4.951605
N                 6.436451   12.052877    2.393333
N                 8.114455    9.851061    5.554048
N                 9.486595   11.537286    3.223175
C                10.078193   12.509082    3.906359
C                10.087236   11.130800    2.059603
C                 6.450062    8.125535    2.326031
C                 5.582524    7.043793    2.090322
H                 5.784695    6.361164    1.275723
C                 4.482215    6.856940    2.902226
H                 3.812861    6.023888    2.724798
C                 4.219363    7.745797    3.971955
H                 3.371666    7.637861    4.634150
C                 5.107493    8.774782    4.135365
C                 6.350528   13.201417    4.485630
C                 6.127148   13.216248    3.030428
C                 6.180350   11.974098    1.099151
C                 5.665546   13.007273    0.326522
C                 5.388982   14.200863    0.972327
H                 4.990052   15.041636    0.418637
C                 5.612822   14.306504    2.346628
H                 5.384717   15.225929    2.866443
C                 5.982307   14.228624    5.353834
H                 5.520290   15.132261    4.982634
C                 6.206743   14.061736    6.715660
H                 5.925052   14.843428    7.410165
C                 6.789636   12.888320    7.187731
H                 6.966076   12.749602    8.245128
C                 7.146271   11.908435    6.268062
C                 7.810186   10.640233    6.617975
C                 8.124378   10.240110    7.907162
H                 7.880246   10.864683    8.754531
H                 5.493207   12.853290   -0.730065
C                11.237677   11.759970    1.583340
C                11.218671   13.183983    3.519877
C                11.801394   12.797446    2.312436
H                11.688509   11.435896    0.655946
H                12.694572   13.295253    1.955237
H                11.621346   13.967153    4.147595
C                 8.713894    8.692427    5.759611
C                 8.761748    9.010964    8.097790
C                 9.070380    8.207878    7.007742
H                 9.014572    8.683057    9.098493
H                 9.561465    7.248873    7.100825
59
F 163
Fe                 7.528495   10.550818    3.620932
N                 8.322377    9.560631    2.052426
C                 7.629477    8.452035    1.588640
C                 8.096773    7.763304    0.466831
C                 9.240989    8.200582   -0.183179
C                 9.934419    9.329605    0.301992
C                 9.460462    9.981929    1.420964
H                10.835086    9.666283   -0.192936
H                 9.606610    7.676144   -1.057111
H                 7.560261    6.895150    0.105389
F                 4.952032    9.697101    5.114267
F                 9.495836   12.868085    5.044092
F                 6.457682   10.829658    0.503505
F                 8.981626    7.994974    4.647019
N                 6.177251    9.007487    3.368669
N                 6.917565   12.083675    4.952079
N                 6.437893   12.062247    2.391657
N                 8.125169    9.857685    5.544652
N                 9.491860   11.541261    3.214510
C                10.079852   12.518986    3.892563
C                10.103763   11.116953    2.062968
C                 6.446099    8.136586    2.323835
C                 5.572604    7.059970    2.087150
H                 5.772855    6.374968    1.274076
C                 4.469015    6.880913    2.896431
H                 3.794947    6.051782    2.718506
C                 4.209700    7.772521    3.964345
H                 3.360402    7.670401    4.625416
C                 5.103612    8.796616    4.128387
C                 6.332141   13.197318    4.490945
C                 6.107516   13.215885    3.035821
C                 6.186333   11.987237    1.096334
C                 5.652703   13.015284    0.329763
C                 5.352339   14.199007    0.983082
H                 4.937763   15.035489    0.434408
C                 5.573442   14.300445    2.358137
H                 5.327885   15.212248    2.883330
C                 5.956114   14.218193    5.363207
H                 5.484463   15.118533    4.996085
C                 6.187011   14.049879    6.723806
H                 5.900294   14.827006    7.421376
C                 6.783032   12.881013    7.190664
H                 6.964602   12.741430    8.247066
C                 7.145279   11.906724    6.267133
C                 7.818515   10.641984    6.611555
C                 8.136638   10.239995    7.899197
H                 7.890183   10.860811    8.748641
H                 5.485193   12.865158   -0.728152
C                11.264965   11.732457    1.594667
C                11.229728   13.181316    3.512894
C                11.826232   12.774793    2.318532
H                11.725873   11.393899    0.677447
H                12.727705   13.261762    1.967263
H                11.628891   13.970456    4.135347
C                 8.730109    8.701225    5.746479
C                 8.780470    9.013610    8.085606
C                 9.090960    8.215107    6.992844
H                 9.036415    8.684167    9.085011
H                 9.586434    7.258017    7.082394
59
F 164
Fe                 7.535411   10.563313    3.612388
N                 8.328897    9.558116    2.053626
C                 7.630841    8.452949    1.590115
C                 8.099565    7.756068    0.474288
C                 9.252175    8.180969   -0.169677
C                 9.951441    9.306163    0.315472
C                 9.474717    9.967873    1.427837
H                10.857821    9.633811   -0.175101
H                 9.619338    7.649726   -1.038829
H                 7.558416    6.890817    0.112833
F                 4.951470    9.719137    5.107449
F                 9.481838   12.898439    5.015247
F                 6.488809   10.852917    0.493837
F                 8.998037    8.006477    4.632404
N                 6.176392    9.022490    3.363865
N                 6.911235   12.083847    4.952365
N                 6.439041   12.071788    2.390075
N                 8.135669    9.864469    5.535115
N                 9.497041   11.545656    3.205362
C                10.081580   12.529249    3.878146
C                10.120024   11.103385    2.066334
C                 6.442432    8.147618    2.321822
C                 5.563325    7.075852    2.084441
H                 5.761603    6.388563    1.272821
C                 4.456857    6.904214    2.891481
H                 3.778314    6.078807    2.713270
C                 4.201160    7.798437    3.957690
H                 3.350535    7.701846    4.617892
C                 5.100551    8.817900    4.122089
C                 6.313742   13.193168    4.496129
C                 6.087711   13.215327    3.041130
C                 6.192261   12.000680    1.093584
C                 5.640285   13.023271    0.332838
C                 5.316311   14.196674    0.993486
H                 4.886534   15.028637    0.449652
C                 5.534348   14.293857    2.369335
H                 5.271596   15.197804    2.899697
C                 5.929845   14.207558    5.372453
H                 5.448313   15.104345    5.009440
C                 6.167399   14.037990    6.731788
H                 5.875620   14.810458    7.432435
C                 6.776771   12.873961    7.193371
H                 6.963593   12.733641    8.248745
C                 7.144598   11.905331    6.265979
C                 7.826879   10.644007    6.604948
C                 8.148637   10.240042    7.891075
H                 7.900078   10.857174    8.742578
H                 5.477856   12.877173   -0.726433
C                11.292230   11.704705    1.606718
C                11.241095   13.178486    3.505964
C                11.851366   12.751606    2.325437
H                11.763170   11.351413    0.700200
H                12.761362   13.227278    1.980708
H                11.636964   13.973463    4.123063
C                 8.745501    8.709915    5.733277
C                 8.798295    9.016147    8.073337
C                 9.110307    8.222067    6.977913
H                 9.057092    8.685058    9.071462
H                 9.609649    7.266663    7.063985
59
F 165
Fe                 7.542764   10.575964    3.603846
N                 8.335231    9.555864    2.054615
C                 7.632093    8.454137    1.591411
C                 8.101897    7.749369    0.481385
C                 9.262595    8.162085   -0.156664
C                 9.967691    9.283345    0.328531
C                 9.488520    9.954250    1.434439
H                10.879601    9.602077   -0.157700
H                 9.631040    7.624210   -1.021170
H                 7.556169    6.887040    0.119859
F                 4.951818    9.741053    5.101194
F                 9.469068   12.927298    4.986392
F                 6.520730   10.877161    0.484280
F                 9.013927    8.017688    4.618135
N                 6.176024    9.037412    3.359343
N                 6.905256   12.084057    4.952442
N                 6.440330   12.081412    2.388498
N                 8.146026    9.871224    5.525687
N                 9.502498   11.549735    3.196132
C                10.083788   12.538963    3.863727
C                10.135900   11.090101    2.069508
C                 6.438981    8.158704    2.319980
C                 5.554376    7.091726    2.082121
H                 5.750470    6.402221    1.271861
C                 4.445326    6.927367    2.887250
H                 3.762368    6.105643    2.708915
C                 4.193469    7.824114    3.951835
H                 3.341724    7.732966    4.611374
C                 5.098257    8.839020    4.116357
C                 6.295594   13.188825    4.501092
C                 6.067954   13.214400    3.046273
C                 6.198741   12.014454    1.090775
C                 5.628806   13.031239    0.335624
C                 5.280957   14.193691    1.003496
H                 4.836190   15.020826    0.464363
C                 5.495421   14.286459    2.380210
H                 5.215269   15.182152    2.915589
C                 5.903797   14.196636    5.381433
H                 5.412316   15.089667    5.022491
C                 6.148008   14.026001    6.739493
H                 5.851131   14.793754    7.443181
C                 6.770746   12.867028    7.195817
H                 6.962764   12.726074    8.250161
C                 7.144174   11.904087    6.264632
C                 7.835156   10.646125    6.598339
C                 8.160181   10.240150    7.883024
H                 7.909607   10.853675    8.736532
H                 5.471892   12.889423   -0.725060
C                11.318665   11.677604    1.618769
C                11.252463   13.175493    3.499121
C                11.875812   12.728839    2.332480
H                11.799092   11.310065    0.722936
H                12.793964   13.193519    1.994429
H                11.645298   13.976066    4.110894
C                 8.760291    8.718397    5.720348
C                 8.815172    9.018553    8.061312
C                 9.128602    8.228740    6.963335
H                 9.076512    8.685782    9.058213
H                 9.631434    7.274865    7.046071
59
F 166
Fe                 7.550357   10.588455    3.595418
N                 8.341335    9.553502    2.055589
C                 7.633301    8.455113    1.592837
C                 8.104137    7.742485    0.488670
C                 9.272626    8.143236   -0.143545
C                 9.983250    9.260790    0.341462
C                 9.501712    9.940850    1.440861
H                10.900487    9.570776   -0.140457
H                 9.642323    7.598696   -1.003321
H                 7.554119    6.882876    0.127181
F                 4.952525    9.763265    5.094991
F                 9.457612   12.953502    4.958480
F                 6.553994   10.902627    0.474768
F                 9.029570    8.028487    4.604261
N                 6.175878    9.052174    3.355022
N                 6.899562   12.083970    4.952428
N                 6.442223   12.091183    2.386907
N                 8.156138    9.877629    5.516476
N                 9.507975   11.553130    3.187075
C                10.086019   12.547884    3.849538
C                10.150865   11.077277    2.072314
C                 6.435675    8.169520    2.318462
C                 5.545672    7.107248    2.080429
H                 5.739456    6.415427    1.271604
C                 4.434197    6.950243    2.883826
H                 3.746897    6.132131    2.705593
C                 4.186208    7.849685    3.946614
H                 3.333417    7.764064    4.605548
C                 5.096302    8.860123    4.110943
C                 6.278086   13.184186    4.505905
C                 6.048863   13.213166    3.051285
C                 6.206517   12.028837    1.087836
C                 5.619438   13.039708    0.338027
C                 5.247489   14.190527    1.013087
H                 4.788153   15.012652    0.478516
C                 5.457577   14.278480    2.390789
H                 5.159770   15.165458    2.931078
C                 5.878632   14.185462    5.390180
H                 5.377482   15.074709    5.035239
C                 6.129341   14.013869    6.746971
H                 5.827545   14.776964    7.453634
C                 6.765045   12.859971    7.198110
H                 6.962136   12.718441    8.251427
C                 7.143836   11.902621    6.263225
C                 7.843073   10.647912    6.591861
C                 8.170913   10.239839    7.875183
H                 7.918218   10.849749    8.730646
H                 5.468669   12.902619   -0.724168
C                11.342975   11.652356    1.629871
C                11.262662   13.173079    3.491872
C                11.897911   12.708035    2.338525
H                11.832022   11.271657    0.744227
H                12.823225   13.162880    2.006667
H                11.652571   13.979134    4.098286
C                 8.774563    8.726436    5.707775
C                 8.830931    9.020435    8.049645
C                 9.145929    8.234876    6.949194
H                 9.094472    8.685919    9.045380
H                 9.652059    7.282466    7.028708
59
F 167
Fe                 7.558228   10.600515    3.587374
N                 8.347039    9.550946    2.056695
C                 7.634657    8.455547    1.594649
C                 8.106287    7.735475    0.496185
C                 9.281766    8.125318   -0.130945
C                 9.997131    9.239762    0.353312
C                 9.513595    9.928504    1.446612
H                10.918986    9.541850   -0.124894
H                 9.652524    7.574431   -0.986196
H                 7.552519    6.878159    0.134983
F                 4.953189    9.785686    5.088480
F                 9.447464   12.975987    4.932831
F                 6.585837   10.927196    0.466200
F                 9.045411    8.038896    4.591186
N                 6.176002    9.066281    3.351071
N                 6.893955   12.083153    4.952515
N                 6.444691   12.100446    2.385487
N                 8.165639    9.883298    5.507879
N                 9.512944   11.555920    3.178408
C                10.087810   12.555882    3.836092
C                10.163995   11.065795    2.074212
C                 6.432841    8.179361    2.317789
C                 5.538015    7.121293    2.080240
H                 5.729737    6.426776    1.273256
C                 4.424222    6.971647    2.882062
H                 3.732974    6.156739    2.704451
C                 4.179695    7.874324    3.942392
H                 3.325855    7.794343    4.600683
C                 5.094694    8.880756    4.105921
C                 6.262232   13.179400    4.510406
C                 6.032017   13.211827    3.055920
C                 6.214985   12.042731    1.085089
C                 5.612848   13.048129    0.340020
C                 5.218608   14.187643    1.021672
H                 4.746272   15.005032    0.491175
C                 5.423923   14.270751    2.400400
H                 5.109557   15.149224    2.945145
C                 5.855946   14.174632    5.398299
H                 5.346405   15.060549    5.047015
C                 6.112240   14.001980    6.753949
H                 5.806077   14.760776    7.463361
C                 6.759347   12.852628    7.200322
H                 6.960923   12.710493    8.252698
C                 7.142953   11.900454    6.262019
C                 7.849687   10.648745    6.585912
C                 8.179392   10.238306    7.868019
H                 7.924016   10.844449    8.725356
H                 5.468207   12.915827   -0.723630
C                11.363741   11.630720    1.638902
C                11.270787   13.171781    3.484267
C                11.916230   12.690752    2.342711
H                11.860218   11.238660    0.762357
H                12.847327   13.137550    2.016127
H                11.657978   13.982942    4.085581
C                 8.788111    8.733744    5.696010
C                 8.844254    9.021065    8.038875
C                 9.161628    8.240017    6.936013
H                 9.109279    8.684594    9.033554
H                 9.671047    7.289107    7.012477
59
F 168
Fe                 7.565548   10.612293    3.579430
N                 8.352479    9.548247    2.058195
C                 7.636479    8.455237    1.597263
C                 8.109335    7.727531    0.504942
C                 9.291401    8.107089   -0.117285
C                10.010602    9.219205    0.365603
C                 9.524783    9.916724    1.452548
H                10.936714    9.513893   -0.109086
H                 9.663521    7.549755   -0.967740
H                 7.552442    6.871981    0.144363
F                 4.951490    9.809995    5.079337
F                 9.437129   12.997519    4.907866
F                 6.614381   10.950252    0.459228
F                 9.061328    8.049097    4.577826
N                 6.175536    9.080347    3.346666
N                 6.888422   12.081689    4.952833
N                 6.446950   12.109324    2.384581
N                 8.174545    9.888220    5.499323
N                 9.517094   11.558909    3.169948
C                10.088533   12.564253    3.822704
C                10.175768   11.055426    2.075884
C                 6.430370    8.188374    2.317667
C                 5.531368    7.133920    2.081082
H                 5.721885    6.435903    1.276858
C                 4.414723    6.992120    2.880628
H                 3.720005    6.179961    2.704003
C                 4.172409    7.899171    3.937189
H                 3.316926    7.825371    4.594076
C                 5.091868    8.902031    4.099596
C                 6.247955   13.174679    4.514963
C                 6.016914   13.210655    3.060604
C                 6.222541   12.055847    1.083045
C                 5.606861   13.056095    0.342294
C                 5.192578   14.184920    1.029959
H                 4.708449   14.997793    0.503157
C                 5.393599   14.263514    2.409604
H                 5.064053   15.133866    2.958379
C                 5.835971   14.164341    5.406337
H                 5.319312   15.047506    5.058559
C                 6.097272   13.990339    6.760908
H                 5.787521   14.745176    7.472986
C                 6.754272   12.844883    7.202676
H                 6.960015   12.701991    8.254136
C                 7.141877   11.897521    6.261037
C                 7.855527   10.648540    6.580126
C                 8.186867   10.235449    7.860971
H                 7.928661   10.837625    8.720250
H                 5.467593   12.928359   -0.722625
C                11.382078   11.611629    1.646982
C                11.276796   13.172212    3.476005
C                11.931672   12.676355    2.345695
H                11.885487   11.209064    0.779154
H                12.867679   13.116256    2.023804
H                11.661139   13.988564    4.072088
C                 8.801227    8.740403    5.684112
C                 8.856633    9.020411    8.028045
C                 9.176723    8.244244    6.922641
H                 9.123009    8.681773    9.021625
H                 9.689622    7.294947    6.995907
59
F 169
Fe                 7.571915   10.623655    3.571616
N                 8.357516    9.545151    2.060363
C                 7.638547    8.453893    1.601049
C                 8.113374    7.717815    0.515810
C                 9.302059    8.087084   -0.101226
C                10.024332    9.197592    0.379646
C                 9.535598    9.904573    1.459420
H                10.954690    9.484895   -0.091360
H                 9.676093    7.522772   -0.946210
H                 7.553876    6.863533    0.156265
F                 4.945695    9.837487    5.066121
F                 9.425427   13.020284    4.881627
F                 6.641592   10.973204    0.453404
F                 9.078875    8.059919    4.563523
N                 6.173679    9.094780    3.341439
N                 6.882948   12.079565    4.953535
N                 6.449152   12.118245    2.384305
N                 8.183528    9.892589    5.490521
N                 9.520222   11.562332    3.161351
C                10.087728   12.573806    3.808344
C                10.186534   11.045394    2.077781
C                 6.427669    8.196729    2.317976
C                 5.524875    7.145572    2.082514
H                 5.715229    6.443049    1.282205
C                 4.404340    7.012649    2.878420
H                 3.706432    6.203001    2.702877
C                 4.162687    7.925545    3.929536
H                 3.304521    7.858955    4.583695
C                 5.086438    8.924947    4.090886
C                 6.234369   13.169643    4.520045
C                 6.002866   13.209642    3.065780
C                 6.229896   12.069041    1.081708
C                 5.601746   13.064448    0.345105
C                 5.168805   14.182802    1.038548
H                 4.673836   14.991401    0.515247
C                 5.365581   14.256800    2.419093
H                 5.021734   15.119133    2.971732
C                 5.816991   14.153633    5.415049
H                 5.293783   15.034342    5.070869
C                 6.082822   13.977774    6.768558
H                 5.769625   14.728529    7.483443
C                 6.749116   12.835921    7.205559
H                 6.958745   12.691963    8.256101
C                 7.140643   11.893563    6.260401
C                 7.861393   10.647385    6.574323
C                 8.195018   10.231600    7.853716
H                 7.933967   10.829496    8.715121
H                 5.467569   12.941400   -0.721011
C                11.398800   11.593597    1.654804
C                11.280622   13.174611    3.466212
C                11.944871   12.663860    2.347517
H                11.909109   11.180506    0.795959
H                12.885263   13.097483    2.029903
H                11.661695   13.996778    4.056361
C                 8.815471    8.747046    5.671526
C                 8.870562    9.019223    8.016555
C                 9.193688    8.248481    6.908354
H                 9.138859    8.678415    9.008871
H                 9.710926    7.301268    6.978065
59
F 170
Fe                 7.577249   10.634766    3.563839
N                 8.361718    9.541600    2.063058
C                 7.639738    8.452057    1.605499
C                 8.116799    7.707055    0.527887
C                 9.312386    8.065416   -0.083375
C                10.037829    9.174282    0.395446
C                 9.545907    9.891306    1.467380
H                10.972692    9.453722   -0.071451
H                 9.688531    7.493702   -0.922414
H                 7.554658    6.854055    0.169441
F                 4.938201    9.864888    5.052619
F                 9.412188   13.045064    4.852749
F                 6.670971   10.998531    0.447366
F                 9.100621    8.073218    4.548141
N                 6.170635    9.109100    3.336372
N                 6.877354   12.077271    4.954343
N                 6.451739   12.127840    2.384153
N                 8.193564    9.897459    5.481306
N                 9.522562   11.565863    3.152318
C                10.085913   12.584038    3.792662
C                10.196847   11.034479    2.080328
C                 6.423834    8.205015    2.318418
C                 5.516873    7.157632    2.083407
H                 5.707112    6.450689    1.286994
C                 4.392038    7.033958    2.874977
H                 3.690648    6.227218    2.699949
C                 4.151004    7.952588    3.920699
H                 3.289856    7.893475    4.571658
C                 5.079407    8.948037    4.081709
C                 6.220031   13.164063    4.525472
C                 5.988924   13.208747    3.071203
C                 6.238698   12.083756    1.080323
C                 5.598656   13.074516    0.347902
C                 5.146768   14.181768    1.047246
H                 4.641525   14.986235    0.527399
C                 5.338404   14.250425    2.428828
H                 4.980206   15.104321    2.985436
C                 5.796012   14.141459    5.424438
H                 5.265770   15.019439    5.084080
C                 6.065601   13.963111    6.776945
H                 5.747847   14.709005    7.494902
C                 6.741817   12.825239    7.208908
H                 6.954707   12.679755    8.258575
C                 7.138703   11.888875    6.259893
C                 7.867808   10.646188    6.568292
C                 8.204918   10.228075    7.846029
H                 7.940719   10.821232    8.709747
H                 5.470316   12.956854   -0.719533
C                11.415343   11.574070    1.663608
C                11.283692   13.177198    3.455340
C                11.957755   12.650399    2.349506
H                11.932838   11.149659    0.814604
H                12.902734   13.077303    2.036420
H                11.661304   14.005730    4.038766
C                 8.832901    8.755351    5.658087
C                 8.888140    9.019418    8.004196
C                 9.215160    8.254848    6.892980
H                 9.159339    8.676763    8.995083
H                 9.738428    7.310668    6.958794
59
F 171
Fe                 7.580491   10.645893    3.555443
N                 8.366303    9.537662    2.066997
C                 7.641749    8.449193    1.611623
C                 8.123921    7.692143    0.545017
C                 9.328508    8.036821   -0.057040
C                10.056629    9.144683    0.419441
C                 9.558665    9.874896    1.479766
H                10.997674    9.414162   -0.040904
H                 9.709015    7.455238   -0.887276
H                 7.559567    6.840003    0.188023
F                 4.923887    9.897247    5.032083
F                 9.391374   13.082809    4.811994
F                 6.702304   11.027738    0.442328
F                 9.117577    8.083239    4.530354
N                 6.164648    9.125584    3.328426
N                 6.873018   12.074885    4.955957
N                 6.453671   12.138749    2.385429
N                 8.203409    9.900917    5.470618
N                 9.523324   11.572254    3.141419
C                10.080162   12.600790    3.770982
C                10.208484   11.022143    2.085667
C                 6.418747    8.214500    2.317123
C                 5.506481    7.172278    2.080331
H                 5.697685    6.460282    1.288678
C                 4.374875    7.060138    2.864040
H                 3.669168    6.257474    2.687659
C                 4.132809    7.985445    3.903265
H                 3.266653    7.935549    4.548332
C                 5.066939    8.975403    4.066354
C                 6.205209   13.157727    4.532953
C                 5.972629   13.207393    3.078977
C                 6.246691   12.100364    1.080457
C                 5.591978   13.085125    0.353182
C                 5.118689   14.179157    1.059395
H                 4.600858   14.978309    0.543745
C                 5.305956   14.242095    2.441903
H                 4.931841   15.086114    3.003101
C                 5.774805   14.127645    5.436784
H                 5.236268   15.002438    5.101284
C                 6.049969   13.946494    6.787883
H                 5.727784   14.686818    7.509621
C                 6.737552   12.813138    7.213521
H                 6.954640   12.665706    8.262041
C                 7.139670   11.883666    6.259743
C                 7.877983   10.644669    6.561243
C                 8.222886   10.225449    7.836552
H                 7.959214   10.815003    8.702896
H                 5.469280   12.973557   -0.715559
C                11.434540   11.550875    1.676837
C                11.283923   13.184732    3.439632
C                11.971431   12.636382    2.352360
H                11.961620   11.111340    0.841517
H                12.922016   13.054951    2.045028
H                11.655874   14.022871    4.012882
C                 8.849784    8.761953    5.642235
C                 8.913571    9.020322    7.988948
C                 9.239906    8.260533    6.874411
H                 9.191002    8.676776    8.977797
H                 9.768638    7.319074    6.935456
59
F 172
Fe                 7.584210   10.656773    3.547500
N                 8.370736    9.533328    2.071401
C                 7.643724    8.446056    1.617996
C                 8.130991    7.676762    0.563019
C                 9.344448    8.007913   -0.029793
C                10.074734    9.115131    0.443846
C                 9.570940    9.858595    1.492408
H                11.021667    9.374954   -0.010017
H                 9.729349    7.416285   -0.850845
H                 7.564589    6.825268    0.207773
F                 4.909060    9.928763    5.011160
F                 9.371806   13.117337    4.772222
F                 6.731862   11.055509    0.438723
F                 9.131655    8.090799    4.514555
N                 6.158388    9.141789    3.320176
N                 6.869296   12.072342    4.957936
N                 6.455650   12.148966    2.387277
N                 8.212398    9.903519    5.460871
N                 9.524353   11.577550    3.131027
C                10.075051   12.615859    3.750084
C                10.219570   11.009809    2.090984
C                 6.413084    8.224260    2.315214
C                 5.494720    7.188490    2.074795
H                 5.686665    6.472072    1.287331
C                 4.355662    7.088442    2.849493
H                 3.644880    6.290898    2.670307
C                 4.112952    8.019621    3.882798
H                 3.241390    7.979299    4.521228
C                 5.053720    9.002943    4.049706
C                 6.190765   13.150917    4.540593
C                 5.957293   13.205632    3.086810
C                 6.254291   12.115913    1.081314
C                 5.585518   13.094489    0.358754
C                 5.091926   14.175550    1.071273
H                 4.562031   14.969256    0.559475
C                 5.275139   14.233190    2.454612
H                 4.885955   15.067533    3.020038
C                 5.752864   14.112769    5.449225
H                 5.205967   14.984160    5.118414
C                 6.031970   13.928168    6.799150
H                 5.703889   14.662130    7.524720
C                 6.731006   12.799628    7.218647
H                 6.950431   12.649391    8.266255
C                 7.140466   11.878121    6.260046
C                 7.889280   10.643722    6.554755
C                 8.245402   10.225819    7.827426
H                 7.984988   10.813586    8.695972
H                 5.467993   12.988661   -0.711141
C                11.452578   11.528670    1.689806
C                11.284342   13.191133    3.424737
C                11.984277   12.622681    2.355377
H                11.988515   11.075109    0.867697
H                12.940024   13.033546    2.053692
H                11.651095   14.038221    3.988090
C                 8.866121    8.768002    5.627754
C                 8.944048    9.024644    7.974427
C                 9.266818    8.267680    6.857109
H                 9.230326    8.682092    8.961095
H                 9.801069    7.329053    6.913656
59
F 173
Fe                 7.588596   10.667288    3.540143
N                 8.374474    9.528561    2.076069
C                 7.645471    8.442278    1.624815
C                 8.136702    7.661791    0.580820
C                 9.357848    7.981057   -0.004447
C                10.089673    9.088004    0.465616
C                 9.581318    9.843639    1.503712
H                11.041412    9.339481    0.017012
H                 9.746264    7.380260   -0.817129
H                 7.568417    6.810748    0.227581
F                 4.890633    9.963339    4.985764
F                 9.357770   13.142108    4.740462
F                 6.757292   11.079904    0.436452
F                 9.144723    8.096971    4.501244
N                 6.151345    9.157904    3.311298
N                 6.865962   12.069550    4.960054
N                 6.457572   12.157992    2.389312
N                 8.220292    9.905341    5.452375
N                 9.526103   11.580304    3.122550
C                10.072381   12.626043    3.733335
C                10.229064   10.998055    2.095254
C                 6.407397    8.232987    2.314150
C                 5.484062    7.202773    2.070842
H                 5.677937    6.480712    1.289044
C                 4.336779    7.115664    2.835277
H                 3.621589    6.322593    2.653815
C                 4.091799    8.054549    3.860265
H                 3.213949    8.024955    4.490631
C                 5.038772    9.031732    4.030734
C                 6.176969   13.143685    4.547858
C                 5.944265   13.203931    3.094030
C                 6.261343   12.129798    1.082496
C                 5.581167   13.103205    0.363852
C                 5.070454   14.172868    1.081749
H                 4.530787   14.962036    0.573148
C                 5.249497   14.225468    2.465892
H                 4.847417   15.051196    3.034955
C                 5.729609   14.096605    5.461078
H                 5.174645   14.964491    5.134468
C                 6.009632   13.907397    6.810281
H                 5.673422   14.633899    7.539626
C                 6.719839   12.783855    7.224172
H                 6.938758   12.629594    8.271282
C                 7.139735   11.871826    6.260785
C                 7.900576   10.643218    6.549009
C                 8.271062   10.229313    7.818878
H                 8.015884   10.817077    8.688977
H                 5.468297   13.002635   -0.707043
C                11.467631   11.509237    1.700289
C                11.285966   13.194192    3.412931
C                11.995346   12.609784    2.357756
H                12.010424   11.044539    0.888926
H                12.955147   13.014494    2.060639
H                11.649118   14.048024    3.968367
C                 8.882577    8.774135    5.615135
C                 8.978932    9.033010    7.961084
C                 9.296380    8.277191    6.841653
H                 9.276483    8.693549    8.945484
H                 9.836980    7.341963    6.894144
59
F 174
Fe                 7.585160   10.679683    3.528259
N                 8.380921    9.521652    2.085476
C                 7.655600    8.430081    1.641458
C                 8.161428    7.628392    0.621229
C                 9.394149    7.932057    0.051255
C                10.121392    9.045352    0.512333
C                 9.598440    9.822506    1.527352
H                11.081063    9.285587    0.074576
H                 9.794079    7.314677   -0.743204
H                 7.595529    6.773451    0.273687
F                 4.830235   10.041819    4.900809
F                 9.327900   13.191007    4.687990
F                 6.765982   11.104487    0.441718
F                 9.138846    8.089628    4.477928
N                 6.132222    9.184748    3.284448
N                 6.867182   12.066871    4.965218
N                 6.450481   12.169221    2.397659
N                 8.225487    9.900878    5.437127
N                 9.521946   11.590896    3.110751
C                10.058601   12.651255    3.704979
C                10.239261   10.986890    2.105829
C                 6.403477    8.239352    2.311260
C                 5.478903    7.210669    2.066988
H                 5.686480    6.470894    1.305538
C                 4.311557    7.148966    2.803137
H                 3.594828    6.357586    2.620380
C                 4.046907    8.113365    3.798763
H                 3.151110    8.106683    4.404046
C                 4.998155    9.085802    3.973767
C                 6.165827   13.137116    4.562803
C                 5.924685   13.203104    3.110462
C                 6.252801   12.144160    1.091131
C                 5.556054   13.110588    0.379487
C                 5.030585   14.168062    1.105373
H                 4.477295   14.951374    0.602376
C                 5.212521   14.216922    2.489413
H                 4.799306   15.033564    3.063658
C                 5.715565   14.080920    5.483531
H                 5.150989   14.945616    5.164933
C                 6.005426   13.886537    6.830156
H                 5.666659   14.605651    7.565606
C                 6.728016   12.767291    7.233673
H                 6.952597   12.608635    8.278956
C                 7.151008   11.864412    6.262501
C                 7.922273   10.639391    6.538471
C                 8.316723   10.230441    7.802643
H                 8.076846   10.821051    8.675114
H                 5.442070   13.014981   -0.691734
C                11.484177   11.489216    1.718785
C                11.276817   13.212229    3.390246
C                12.002387   12.603762    2.359678
H                12.038821   11.007139    0.925785
H                12.966742   13.001721    2.068234
H                11.631239   14.079066    3.930985
C                 8.892733    8.771393    5.592447
C                 9.030052    9.036451    7.936065
C                 9.328481    8.278462    6.813227
H                 9.346323    8.700792    8.915922
H                 9.871596    7.344296    6.858274
59
F 175
Fe                 7.594151   10.690714    3.522367
N                 8.383621    9.519345    2.087593
C                 7.657066    8.428322    1.646650
C                 8.162353    7.619731    0.633327
C                 9.399388    7.916027    0.065331
C                10.128108    9.028513    0.522201
C                 9.604758    9.814214    1.531497
H                11.089921    9.263493    0.086084
H                 9.799547    7.292700   -0.724331
H                 7.594618    6.765043    0.288286
F                 4.824334   10.064723    4.888682
F                 9.322499   13.206008    4.663874
F                 6.790410   11.127354    0.437841
F                 9.158290    8.099301    4.469185
N                 6.131094    9.196270    3.281458
N                 6.863697   12.064253    4.966409
N                 6.455760   12.178181    2.397694
N                 8.233664    9.903901    5.431433
N                 9.525040   11.593458    3.101339
C                10.059648   12.658604    3.689553
C                10.245828   10.979892    2.103496
C                 6.401332    8.245377    2.314730
C                 5.475322    7.218503    2.072000
H                 5.683485    6.474355    1.315037
C                 4.304707    7.164017    2.804335
H                 3.586131    6.373996    2.623009
C                 4.040233    8.133954    3.793185
H                 3.142328    8.133709    4.395403
C                 4.994380    9.104522    3.966867
C                 6.156265   13.131867    4.567151
C                 5.917806   13.202922    3.114543
C                 6.263307   12.158160    1.090317
C                 5.559240   13.121239    0.381507
C                 5.020431   14.169200    1.111536
H                 4.460801   14.949511    0.610891
C                 5.197340   14.212664    2.496431
H                 4.773950   15.022043    3.073542
C                 5.698494   14.068946    5.490897
H                 5.129137   14.931462    5.174886
C                 5.987619   13.870935    6.837213
H                 5.643105   14.584845    7.575057
C                 6.716996   12.754927    7.237263
H                 6.941076   12.593712    8.282267
C                 7.147304   11.858599    6.263024
C                 7.925084   10.636827    6.535127
C                 8.319886   10.226000    7.798585
H                 8.075693   10.812721    8.672463
H                 5.450050   13.030604   -0.690644
C                11.493767   11.478375    1.719147
C                11.279560   13.215440    3.376479
C                12.009764   12.596928    2.353898
H                12.051791   10.989566    0.932592
H                12.976086   12.991429    2.064254
H                11.632589   14.086397    3.911449
C                 8.906424    8.777339    5.584617
C                 9.039226    9.035406    7.929456
C                 9.342912    8.282763    6.804572
H                 9.355853    8.698296    8.908698
H                 9.890665    7.351192    6.847198
59
F 176
Fe                 7.603583   10.701735    3.516821
N                 8.385703    9.517456    2.089240
C                 7.658042    8.426986    1.651568
C                 8.162040    7.611881    0.644809
C                 9.403179    7.901204    0.078055
C                10.133435    9.012538    0.530593
C                 9.610292    9.806633    1.534798
H                11.097162    9.242422    0.095760
H                 9.803093    7.272193   -0.707191
H                 7.592432    6.757430    0.302424
F                 4.819776   10.085825    4.878890
F                 9.318409   13.219663    4.640768
F                 6.815357   11.150700    0.433695
F                 9.180081    8.110580    4.460823
N                 6.130267    9.207171    3.279438
N                 6.860139   12.061621    4.967354
N                 6.461478   12.187191    2.397450
N                 8.242186    9.907365    5.426067
N                 9.528262   11.595739    3.091955
C                10.061391   12.665222    3.674440
C                10.251942   10.973005    2.100436
C                 6.399008    8.251289    2.318834
C                 5.471906    7.226003    2.077936
H                 5.680330    6.477846    1.325076
C                 4.298578    7.177991    2.807359
H                 3.578332    6.389116    2.627735
C                 4.034784    8.152873    3.789881
H                 3.135309    8.158487    4.389760
C                 4.991606    9.121942    3.961828
C                 6.146754   13.126540    4.571035
C                 5.911721   13.202916    3.118099
C                 6.274774   12.172630    1.089175
C                 5.564314   13.132818    0.382971
C                 5.012552   14.171349    1.116911
H                 4.447320   14.949006    0.618434
C                 5.183875   14.209025    2.502697
H                 4.750621   15.011198    3.082545
C                 5.680797   14.056580    5.497668
H                 5.106765   14.916866    5.184021
C                 5.968326   13.854690    6.843797
H                 5.617516   14.563142    7.583928
C                 6.704341   12.741973    7.240633
H                 6.927328   12.577995    8.285446
C                 7.142664   11.852526    6.263472
C                 7.927019   10.634175    6.532040
C                 8.321245   10.221162    7.794974
H                 8.071626   10.803487    8.670243
H                 5.460324   13.047407   -0.690123
C                11.502808   11.467899    1.718454
C                11.282811   13.217977    3.362742
C                12.017026   12.589934    2.347363
H                12.063717   10.972808    0.937822
H                12.985179   12.981081    2.059263
H                11.634896   14.092634    3.892234
C                 8.921044    8.784140    5.577265
C                 9.047099    9.034340    7.923492
C                 9.357520    8.287712    6.796563
H                 9.363380    8.695564    8.902268
H                 9.910472    7.359115    6.836916
59
F 177
Fe                 7.613158   10.712756    3.511505
N                 8.387156    9.515784    2.090554
C                 7.658467    8.425922    1.656345
C                 8.160570    7.604469    0.655992
C                 9.405734    7.887020    0.089958
C                10.137614    8.996847    0.538035
C                 9.615154    9.799343    1.537613
H                11.103140    9.221645    0.104289
H                 9.805030    7.252465   -0.691114
H                 7.589025    6.750271    0.316404
F                 4.815124   10.106719    4.869573
F                 9.315911   13.231283    4.619451
F                 6.841237   11.174832    0.429382
F                 9.205251    8.124193    4.452508
N                 6.129174    9.217953    3.277808
N                 6.856496   12.058985    4.968094
N                 6.467523   12.196319    2.397015
N                 8.251409    9.911487    5.420853
N                 9.531732   11.597323    3.083017
C                10.064098   12.670485    3.660323
C                10.257753   10.965782    2.097096
C                 6.396192    8.257278    2.323321
C                 5.468214    7.233496    2.084401
H                 5.676788    6.481386    1.335610
C                 4.292303    7.191763    2.811179
H                 3.570471    6.403936    2.633397
C                 4.029316    8.171456    3.787306
H                 3.128390    8.182842    4.384957
C                 4.988758    9.139176    3.957346
C                 6.136955   13.120959    4.574584
C                 5.905896   13.202879    3.121294
C                 6.287056   12.187593    1.087809
C                 5.570588   13.145016    0.384069
C                 5.005747   14.173891    1.121765
H                 4.435192   14.948970    0.625341
C                 5.171024   14.205454    2.508453
H                 4.727839   15.000251    3.090949
C                 5.661974   14.043479    5.504033
H                 5.083133   14.901354    5.192614
C                 5.947180   13.837424    6.850065
H                 5.589375   14.540008    7.592434
C                 6.689987   12.728218    7.243845
H                 6.911335   12.561238    8.288534
C                 7.137221   11.846178    6.263833
C                 7.928655   10.631685    6.529043
C                 8.322137   10.216544    7.791525
H                 8.066202   10.794018    8.668168
H                 5.472176   13.065087   -0.689972
C                11.511552   11.457186    1.717303
C                11.286970   13.219050    3.349907
C                12.024549   12.582031    2.340875
H                12.074836   10.956246    0.942041
H                12.994479   12.969816    2.054187
H                11.638652   14.096837    3.874426
C                 8.937621    8.792422    5.570078
C                 9.055587    9.034222    7.917754
C                 9.374090    8.294300    6.788771
H                 9.371435    8.693858    8.896117
H                 9.933309    7.369368    6.826891
59
F 178
Fe                 7.622723   10.723736    3.506431
N                 8.387672    9.514223    2.091444
C                 7.657686    8.425238    1.660931
C                 8.157018    7.597647    0.666493
C                 9.405940    7.873534    0.100446
C                10.139872    8.981380    0.543961
C                 9.618879    9.792099    1.539627
H                11.107004    9.201030    0.110908
H                 9.803978    7.233635   -0.676891
H                 7.583285    6.743838    0.329860
F                 4.810679   10.126934    4.862036
F                 9.315899   13.239561    4.600987
F                 6.869232   11.200363    0.424647
F                 9.238715    8.143514    4.443808
N                 6.127708    9.228647    3.277177
N                 6.852467   12.056299    4.968507
N                 6.474323   12.205775    2.396166
N                 8.262514    9.917249    5.415709
N                 9.535736   11.597612    3.074715
C                10.068393   12.673368    3.647846
C                10.263174   10.957792    2.093370
C                 6.392443    8.263541    2.328397
C                 5.463562    7.241358    2.091546
H                 5.671899    6.485586    1.346475
C                 4.285407    7.205594    2.816227
H                 3.561927    6.418867    2.640365
C                 4.023745    8.189707    3.786327
H                 3.121677    8.206696    4.382160
C                 4.985876    9.156069    3.954315
C                 6.126444   13.114958    4.577590
C                 5.900395   13.202851    3.123852
C                 6.301022   12.203475    1.085952
C                 5.579030   13.158287    0.384449
C                 5.000599   14.177081    1.125696
H                 4.425052   14.949660    0.631142
C                 5.158917   14.201994    2.513346
H                 4.705417   14.989078    3.098372
C                 5.640984   14.029131    5.509761
H                 5.057191   14.884382    5.200361
C                 5.922466   13.818300    6.855869
H                 5.556427   14.514309    7.600411
C                 6.672259   12.712883    7.246843
H                 6.890942   12.542393    8.291530
C                 7.130072   11.839226    6.264065
C                 7.929655   10.629430    6.526151
C                 8.321685   10.211946    7.788329
H                 8.057234   10.783326    8.666422
H                 5.486942   13.084255   -0.690574
C                11.519950   11.445574    1.715533
C                11.292791   13.217418    3.338655
C                12.032690   12.572196    2.334691
H                12.084866   10.939368    0.944796
H                13.004406   12.956451    2.049272
H                11.645002   14.097422    3.859045
C                 8.958915    8.804176    5.562855
C                 9.065118    9.035696    7.912261
C                 9.395055    8.304375    6.781051
H                 9.380047    8.693624    8.890323
H                 9.962933    7.384641    6.816910
59
F 179
Fe                 7.619543   10.710167    3.516268
N                 8.360922    9.466656    2.117314
C                 7.628040    8.369732    1.717819
C                 8.132780    7.499318    0.764905
C                 9.395219    7.739999    0.208976
C                10.132921    8.855718    0.620401
C                 9.604800    9.711254    1.575387
H                11.109088    9.049521    0.194964
H                 9.798339    7.066063   -0.536326
H                 7.555200    6.639499    0.451229
F                 4.722605   10.232323    4.779570
F                 9.249969   13.298264    4.458085
F                 6.950955   11.299146    0.458182
F                 9.359746    8.166092    4.400505
N                 6.079506    9.249008    3.278789
N                 6.856036   12.003080    5.017969
N                 6.492757   12.226862    2.451286
N                 8.312758    9.880977    5.408714
N                 9.510156   11.576579    3.032570
C                10.026634   12.686197    3.553399
C                10.248600   10.893119    2.088926
C                 6.348647    8.247736    2.370243
C                 5.411690    7.231032    2.146723
H                 5.627669    6.445738    1.435228
C                 4.213291    7.239934    2.839041
H                 3.482242    6.458158    2.672755
C                 3.940793    8.266042    3.759543
H                 3.020947    8.323592    4.324947
C                 4.914777    9.222613    3.919577
C                 6.113088   13.060846    4.655271
C                 5.894304   13.189479    3.203841
C                 6.344816   12.266689    1.138903
C                 5.615626   13.230486    0.458211
C                 5.004588   14.211150    1.225161
H                 4.421242   14.988587    0.747660
C                 5.142219   14.193955    2.615284
H                 4.666281   14.953384    3.218848
C                 5.609405   13.939405    5.610776
H                 5.013807   14.794163    5.323026
C                 5.889035   13.693743    6.951712
H                 5.508134   14.361053    7.714820
C                 6.657316   12.591435    7.313101
H                 6.875972   12.395098    8.353234
C                 7.134509   11.754521    6.306875
C                 7.960492   10.555929    6.537050
C                 8.363710   10.120554    7.789578
H                 8.081437   10.663411    8.680036
H                 5.543254   13.193438   -0.620219
C                11.510519   11.365886    1.706477
C                11.252533   13.219171    3.234089
C                12.010492   12.523180    2.276659
H                12.086833   10.825311    0.968090
H                12.985171   12.896232    1.986488
H                11.592941   14.128799    3.709408
C                 9.049001    8.790420    5.531935
C                 9.144154    8.966245    7.887331
C                 9.500492    8.276211    6.738865
H                 9.468817    8.610844    8.857413
H                10.100782    7.376703    6.752428
59
F 180
Fe                 7.617552   10.712836    3.512853
N                 8.352870    9.473809    2.106694
C                 7.614226    8.384283    1.698304
C                 8.105687    7.529663    0.724718
C                 9.361107    7.779193    0.156115
C                10.104620    8.887382    0.576183
C                 9.589602    9.727472    1.552182
H                11.075111    9.088025    0.141036
H                 9.753929    7.117543   -0.605512
H                 7.523765    6.675181    0.404605
F                 4.761333   10.179863    4.849036
F                 9.275534   13.263489    4.501285
F                 6.963459   11.283564    0.437636
F                 9.342035    8.180000    4.419364
N                 6.087316    9.236766    3.295327
N                 6.841884   12.019856    4.996175
N                 6.495839   12.222907    2.424373
N                 8.293985    9.901186    5.413066
N                 9.512990   11.570776    3.037901
C                10.040058   12.667282    3.575769
C                10.240539   10.900315    2.076348
C                 6.343961    8.250818    2.366911
C                 5.406556    7.234824    2.142901
H                 5.611794    6.462875    1.413871
C                 4.222016    7.226005    2.858885
H                 3.490840    6.444304    2.692826
C                 3.965370    8.232241    3.805147
H                 3.058628    8.273344    4.392720
C                 4.938112    9.190715    3.962390
C                 6.102692   13.075069    4.619940
C                 5.894666   13.192803    3.165912
C                 6.356258   12.255648    1.110708
C                 5.634318   13.217347    0.419057
C                 5.020870   14.204693    1.175023
H                 4.443032   14.980762    0.688677
C                 5.149418   14.195621    2.566017
H                 4.671863   14.960226    3.161662
C                 5.593314   13.961798    5.565261
H                 5.000206   14.814652    5.266981
C                 5.864033   13.727008    6.909785
H                 5.478729   14.400930    7.664837
C                 6.629224   12.627037    7.285275
H                 6.841378   12.439190    8.328337
C                 7.111761   11.781633    6.289170
C                 7.934006   10.583514    6.534155
C                 8.326471   10.153617    7.792004
H                 8.038511   10.701488    8.677588
H                 5.569478   13.173277   -0.659593
C                11.500637   11.375530    1.690311
C                11.265069   13.201015    3.254884
C                12.010484   12.520320    2.276497
H                12.068350   10.845720    0.937569
H                12.983913   12.894769    1.983934
H                11.614630   14.099297    3.744893
C                 9.026047    8.809229    5.546712
C                 9.103120    8.997697    7.901460
C                 9.466804    8.300139    6.759577
H                 9.419173    8.646538    8.875926
H                10.064428    7.399051    6.782956
59
Cl 140
Fe                 0.334787    0.535212    0.065062
N                -0.116119   -0.316864    1.938609
C                 0.850303   -0.266085    2.877321
C                 0.620492   -0.745960    4.162868
C                -0.611188   -1.327125    4.447670
C                -1.588695   -1.399153    3.460757
C                -1.313823   -0.853693    2.209105
H                -2.556754   -1.832652    3.670286
H                -0.807799   -1.722364    5.436528
H                 1.391280   -0.698831    4.918934
Cl                 1.003593    3.360156    1.827977
Cl                -2.727679    1.931428   -1.665639
Cl                 1.699063   -2.948358    1.522047
Cl                 3.446394    0.937661   -1.211028
N                -2.025937    0.231300    0.222640
C                 2.157393    0.221154    2.401974
N                 0.650905    2.442273   -0.624782
N                -0.046383    0.249513   -1.891092
C                -2.959573    0.520791   -0.677810
C                 0.590888    2.541004   -2.016834
N                 0.246203   -1.916505   -0.435072
C                -4.139973   -0.207552   -0.824695
H                -4.854340    0.063830   -1.589781
C                -2.303427   -0.736793    1.130551
N                 2.229475    0.445022    1.062667
C                 0.174735    1.359207   -2.694943
C                 0.990395    3.539606    0.085916
C                -0.575045   -2.040015   -1.510067
C                -4.366604   -1.264091    0.045944
H                -5.262195   -1.865706   -0.048473
C                -0.552709   -0.899416   -2.422323
C                 0.914047    3.760229   -2.641466
H                 0.882552    3.832831   -3.720036
C                -0.661619    0.130573   -4.593402
H                -0.902086    0.071489   -5.647565
C                 4.475715    0.771249    2.637799
H                 5.353727    0.912268    3.255958
C                 3.266104    0.389073    3.216342
H                 3.198675    0.223185    4.281941
C                -1.332098   -3.189115   -1.738649
H                -2.013631   -3.233741   -2.576991
C                 0.428298   -2.995665    0.320512
C                -0.897270   -0.981923   -3.751834
H                -1.287760   -1.904666   -4.158610
C                -0.111343    1.280582   -4.068780
H                 0.070245    2.135772   -4.706035
C                 3.400365    0.768711    0.516396
C                -0.276176   -4.184467    0.170879
H                -0.091013   -5.018329    0.833998
C                -3.450051   -1.515525    1.064284
H                -3.619125   -2.305701    1.782581
C                -1.201746   -4.260848   -0.867304
H                -1.788880   -5.160324   -1.007754
C                 4.559641    0.949838    1.263342
H                 5.487746    1.214815    0.776099
C                 1.309603    4.749666   -0.471184
H                 1.570820    5.592002    0.153762
C                 1.275115    4.849788   -1.884770
H                 1.528536    5.788659   -2.361764
59
Cl 141
Fe                 0.329723    0.518414    0.060208
N                -0.114824   -0.316057    1.942997
C                 0.853385   -0.260813    2.879339
C                 0.625393   -0.732962    4.168036
C                -0.606650   -1.310672    4.458516
C                -1.586297   -1.386974    3.474081
C                -1.312783   -0.849639    2.218577
H                -2.554558   -1.817614    3.688394
H                -0.801935   -1.699800    5.450053
H                 1.397470   -0.682409    4.922543
Cl                 0.966488    3.345492    1.835121
Cl                -2.724580    1.911223   -1.675446
Cl                 1.675184   -2.949511    1.526228
Cl                 3.442096    0.929339   -1.218988
N                -2.023344    0.221204    0.223132
C                 2.159386    0.223668    2.398604
N                 0.644265    2.432593   -0.623085
N                -0.042916    0.245836   -1.899313
C                -2.959191    0.509501   -0.675814
C                 0.594225    2.536672   -2.014682
N                 0.234114   -1.916660   -0.440087
C                -4.144948   -0.212362   -0.811512
H                -4.860826    0.057600   -1.575677
C                -2.304012   -0.737118    1.140935
N                 2.228586    0.441172    1.058061
C                 0.182263    1.357084   -2.699240
C                 0.974579    3.528392    0.093581
C                -0.575805   -2.042520   -1.524189
C                -4.374974   -1.260025    0.068746
H                -5.275014   -1.856306   -0.016675
C                -0.547826   -0.901620   -2.435306
C                 0.922681    3.757420   -2.633257
H                 0.900126    3.832873   -3.711887
C                -0.644059    0.132835   -4.604720
H                -0.878739    0.076217   -5.660316
C                 4.477273    0.778087    2.628538
H                 5.356116    0.923047    3.244606
C                 3.269150    0.396653    3.210538
H                 3.203467    0.235768    4.277013
C                -1.326555   -3.194126   -1.760712
H                -1.999159   -3.240666   -2.606105
C                 0.413464   -2.996863    0.315670
C                -0.885318   -0.981137   -3.766931
H                -1.274951   -1.902369   -4.177970
C                -0.096134    1.281812   -4.074419
H                 0.089192    2.138468   -4.708664
C                 3.398032    0.765305    0.509004
C                -0.286297   -4.187247    0.158361
H                -0.104416   -5.021301    0.822136
C                -3.455867   -1.508774    1.085497
H                -3.627779   -2.291122    1.811614
C                -1.202106   -4.265608   -0.888431
H                -1.785198   -5.166723   -1.035043
C                 4.558283    0.951544    1.253329
H                 5.484972    1.216521    0.763399
C                 1.298252    4.740560   -0.456950
H                 1.551885    5.581463    0.173050
C                 1.277576    4.844721   -1.870248
H                 1.535490    5.784932   -2.342180
59
Cl 142
Fe                 0.332556    0.498939    0.053145
N                -0.109301   -0.309214    1.945917
C                 0.861326   -0.251419    2.879672
C                 0.634635   -0.714148    4.171888
C                -0.599056   -1.284964    4.469260
C                -1.581159   -1.364429    3.487699
C                -1.308250   -0.837501    2.227585
H                -2.550386   -1.790093    3.707343
H                -0.793501   -1.666547    5.463886
H                 1.408605   -0.661790    4.924292
Cl                 0.893746    3.317647    1.846219
Cl                -2.718358    1.891140   -1.691269
Cl                 1.642312   -2.953883    1.534435
Cl                 3.440361    0.922862   -1.229752
N                -2.016762    0.215193    0.221135
C                 2.167488    0.226266    2.392979
N                 0.629446    2.418665   -0.620406
N                -0.037285    0.238545   -1.909065
C                -2.954707    0.500301   -0.676969
C                 0.595493    2.529776   -2.011450
N                 0.219899   -1.919634   -0.445336
C                -4.145560   -0.215483   -0.800493
H                -4.862700    0.051400   -1.564550
C                -2.300978   -0.731071    1.150671
N                 2.233556    0.437621    1.051308
C                 0.192962    1.351828   -2.704306
C                 0.938804    3.512907    0.106848
C                -0.577110   -2.047211   -1.539596
C                -4.379073   -1.252329    0.091356
H                -5.283299   -1.843557    0.015723
C                -0.539694   -0.906893   -2.450634
C                 0.928067    3.754619   -2.619395
H                 0.920538    3.835134   -3.697952
C                -0.616966    0.131539   -4.618852
H                -0.842872    0.077108   -5.676476
C                 4.487041    0.777141    2.614875
H                 5.367866    0.922330    3.228055
C                 3.279672    0.400434    3.201443
H                 3.216341    0.244483    4.268789
C                -1.324089   -3.199480   -1.783888
H                -1.986252   -3.247102   -2.637415
C                 0.392136   -3.000250    0.312393
C                -0.866665   -0.983666   -3.785272
H                -1.255060   -1.903197   -4.201293
C                -0.073342    1.279756   -4.081676
H                 0.117149    2.138249   -4.712008
C                 3.401676    0.760046    0.498508
C                -0.305656   -4.190644    0.147697
H                -0.130603   -5.024480    0.813569
C                -3.457890   -1.495815    1.107498
H                -3.632684   -2.268658    1.843008
C                -1.209819   -4.270000   -0.909168
H                -1.790869   -5.171427   -1.061816
C                 4.564323    0.946793    1.239012
H                 5.489890    1.209522    0.745759
C                 1.264216    4.729699   -0.432209
H                 1.500658    5.569716    0.205632
C                 1.266996    4.839544   -1.845462
H                 1.528242    5.783097   -2.308825
59
Cl 143
Fe                 0.332247    0.480766    0.047600
N                -0.105603   -0.305293    1.948491
C                 0.867201   -0.243909    2.879843
C                 0.641524   -0.695949    4.175893
C                -0.593914   -1.259355    4.480420
C                -1.578241   -1.342986    3.501578
C                -1.305568   -0.827835    2.236492
H                -2.548599   -1.763122    3.726674
H                -0.787839   -1.631984    5.478533
H                 1.417118   -0.640754    4.926389
Cl                 0.853814    3.294994    1.856953
Cl                -2.715674    1.867249   -1.707073
Cl                 1.611198   -2.958708    1.541904
Cl                 3.437722    0.914295   -1.240313
N                -2.012688    0.206716    0.219509
C                 2.173289    0.227661    2.387363
N                 0.618867    2.407024   -0.616082
N                -0.030838    0.233474   -1.917409
C                -2.952181    0.486643   -0.678965
C                 0.595935    2.525391   -2.006496
N                 0.207111   -1.922019   -0.450403
C                -4.146105   -0.225807   -0.792295
H                -4.864008    0.036341   -1.557264
C                -2.299389   -0.728406    1.159929
N                 2.236478    0.432191    1.044521
C                 0.201832    1.349403   -2.707486
C                 0.917002    3.498854    0.119060
C                -0.577743   -2.050382   -1.554062
C                -4.381816   -1.252489    0.110487
H                -5.288587   -1.840787    0.043078
C                -0.531281   -0.910176   -2.464378
C                 0.930314    3.753742   -2.605944
H                 0.931898    3.838981   -3.684216
C                -0.593440    0.133221   -4.630518
H                -0.811845    0.081293   -5.689840
C                 4.493377    0.779196    2.602075
H                 5.375539    0.926931    3.212725
C                 3.287166    0.405421    3.192804
H                 3.225867    0.255249    4.261093
C                -1.322141   -3.202709   -1.805468
H                -1.974696   -3.250835   -2.666316
C                 0.371894   -3.003131    0.309148
C                -0.849379   -0.983833   -3.801461
H                -1.236409   -1.901772   -4.222288
C                -0.054724    1.280964   -4.086550
H                 0.138969    2.141576   -4.713057
C                 3.403080    0.754097    0.488286
C                -0.324978   -4.192909    0.137625
H                -0.157114   -5.026652    0.805454
C                -3.459472   -1.488710    1.127287
H                -3.636099   -2.252603    1.871638
C                -1.218280   -4.272373   -0.928545
H                -1.798258   -5.173545   -1.086642
C                 4.567382    0.943909    1.225480
H                 5.491614    1.205602    0.729179
C                 1.243180    4.719461   -0.411193
H                 1.470186    5.557410    0.232772
C                 1.259192    4.835946   -1.823753
H                 1.521964    5.782445   -2.280201
59
Cl 144
Fe                 0.325336    0.466834    0.044528
N                -0.104953   -0.303253    1.952522
C                 0.870047   -0.237768    2.881173
C                 0.646111   -0.680280    4.180746
C                -0.590318   -1.237903    4.492085
C                -1.576992   -1.326094    3.516083
C                -1.305408   -0.821312    2.246560
H                -2.547913   -1.741997    3.746453
H                -0.783107   -1.602528    5.493367
H                 1.423347   -0.621811    4.929268
Cl                 0.836606    3.281724    1.865372
Cl                -2.716210    1.840343   -1.720974
Cl                 1.581755   -2.962709    1.549533
Cl                 3.431842    0.903836   -1.250187
N                -2.012103    0.195655    0.219704
C                 2.175363    0.229137    2.382668
N                 0.613084    2.399667   -0.611846
N                -0.024815    0.231191   -1.923767
C                -2.952807    0.469724   -0.679719
C                 0.597282    2.523748   -2.001588
N                 0.195221   -1.923117   -0.454500
C                -4.148885   -0.240517   -0.783783
H                -4.867332    0.016178   -1.550073
C                -2.300514   -0.728889    1.170511
N                 2.235106    0.426943    1.038688
C                 0.209377    1.349619   -2.709228
C                 0.907204    3.489184    0.128146
C                -0.577388   -2.051924   -1.567345
C                -4.386219   -1.257265    0.129619
H                -5.294877   -1.843445    0.069756
C                -0.523082   -0.911194   -2.476053
C                 0.933351    3.754174   -2.595487
H                 0.940010    3.842750   -3.673483
C                -0.572890    0.137248   -4.639926
H                -0.784761    0.087780   -5.700685
C                 4.495496    0.783211    2.590048
H                 5.378886    0.934498    3.198051
C                 3.290825    0.411364    3.184992
H                 3.231725    0.266850    4.254184
C                -1.318120   -3.204879   -1.826724
H                -1.961212   -3.253415   -2.694608
C                 0.353525   -3.005157    0.305917
C                -0.833222   -0.981813   -3.815240
H                -1.218230   -1.898509   -4.240641
C                -0.039172    1.284685   -4.089551
H                 0.156704    2.147289   -4.712633
C                 3.400126    0.748271    0.478868
C                -0.341160   -4.194859    0.126644
H                -0.179618   -5.028939    0.795606
C                -3.463068   -1.485585    1.147507
H                -3.641190   -2.240849    1.900246
C                -1.223516   -4.274359   -0.948741
H                -1.801497   -5.175704   -1.113017
C                 4.565971    0.942299    1.212689
H                 5.488663    1.203212    0.713120
C                 1.235157    4.712089   -0.396442
H                 1.458697    5.547741    0.251707
C                 1.257762    4.833982   -1.808103
H                 1.522054    5.782265   -2.259954
59
Cl 145
Fe                 0.317380    0.454145    0.042050
N                -0.104941   -0.300818    1.956886
C                 0.872486   -0.231331    2.882579
C                 0.650432   -0.663819    4.185777
C                -0.587140   -1.214952    4.504319
C                -1.576411   -1.307567    3.531442
C                -1.306047   -0.813688    2.257333
H                -2.547970   -1.718748    3.767428
H                -0.778711   -1.571139    5.508867
H                 1.429492   -0.602177    4.932123
Cl                 0.821807    3.270096    1.874128
Cl                -2.717535    1.811281   -1.736226
Cl                 1.550629   -2.967256    1.558861
Cl                 3.424223    0.891664   -1.260978
N                -2.012477    0.184518    0.220128
C                 2.177126    0.230140    2.377642
N                 0.607027    2.393617   -0.606959
N                -0.017922    0.229273   -1.929446
C                -2.954141    0.451619   -0.680802
C                 0.597952    2.523075   -1.996013
N                 0.183846   -1.924455   -0.458152
C                -4.152046   -0.256813   -0.775487
H                -4.870752   -0.006620   -1.543668
C                -2.302587   -0.728605    1.181917
N                 2.232965    0.421363    1.032599
C                 0.217099    1.350508   -2.710179
C                 0.897636    3.480917    0.137505
C                -0.575492   -2.053526   -1.580630
C                -4.391178   -1.262478    0.149493
H                -5.301587   -1.846665    0.097430
C                -0.513104   -0.912097   -2.487410
C                 0.934816    3.755655   -2.584698
H                 0.945990    3.847439   -3.662389
C                -0.550515    0.141575   -4.648877
H                -0.755416    0.094516   -5.711106
C                 4.497897    0.784590    2.576489
H                 5.382961    0.938544    3.181384
C                 3.294743    0.415774    3.176261
H                 3.238325    0.276861    4.246336
C                -1.312126   -3.207153   -1.848828
H                -1.944968   -3.255972   -2.724160
C                 0.334927   -3.007504    0.303086
C                -0.814622   -0.979739   -3.828784
H                -1.196741   -1.895411   -4.258991
C                -0.023009    1.289037   -4.091782
H                 0.174500    2.153831   -4.711297
C                 3.396383    0.740938    0.468548
C                -0.357194   -4.197165    0.115251
H                -0.202564   -5.031665    0.785317
C                -3.467601   -1.481582    1.169016
H                -3.647365   -2.227376    1.930732
C                -1.227443   -4.276643   -0.970089
H                -1.803097   -5.178196   -1.141224
C                 4.564330    0.938007    1.198360
H                 5.485480    1.197219    0.695067
C                 1.226650    4.706124   -0.381794
H                 1.447173    5.539529    0.270267
C                 1.254690    4.833312   -1.792519
H                 1.519786    5.783411   -2.240069
59
Cl 146
Fe                 0.366376    0.407886    0.019277
N                -0.078210   -0.286010    1.951033
C                 0.903121   -0.215369    2.873820
C                 0.679026   -0.624196    4.183769
C                -0.566411   -1.150135    4.515259
C                -1.559581   -1.243090    3.547161
C                -1.285176   -0.776850    2.263044
H                -2.536946   -1.633919    3.793254
H                -0.760516   -1.485864    5.526349
H                 1.460943   -0.562591    4.927087
Cl                 0.595047    3.173332    1.892564
Cl                -2.690212    1.786671   -1.776888
Cl                 1.488228   -2.988130    1.575154
Cl                 3.443274    0.890223   -1.281452
N                -1.985230    0.189359    0.207706
C                 2.211881    0.227910    2.362202
N                 0.562290    2.357437   -0.605756
N                 0.005301    0.205843   -1.950958
C                -2.929456    0.450061   -0.692164
C                 0.594211    2.504655   -1.990891
N                 0.168233   -1.940247   -0.470320
C                -4.137142   -0.244726   -0.766347
H                -4.856826    0.000360   -1.535266
C                -2.283634   -0.700032    1.188800
N                 2.266584    0.414508    1.016403
C                 0.246721    1.332283   -2.722667
C                 0.774451    3.438606    0.169498
C                -0.572619   -2.068255   -1.606486
C                -4.384843   -1.228180    0.179419
H                -5.303467   -1.800658    0.144433
C                -0.485824   -0.931267   -2.516798
C                 0.924666    3.753783   -2.547062
H                 0.976459    3.863154   -3.622230
C                -0.484475    0.127113   -4.676326
H                -0.671747    0.082309   -5.741926
C                 4.539950    0.757570    2.549805
H                 5.429312    0.900982    3.150980
C                 3.334975    0.404548    3.155546
H                 3.282251    0.270443    4.226349
C                -1.318241   -3.214379   -1.879687
H                -1.934608   -3.261384   -2.766829
C                 0.291880   -3.020413    0.301278
C                -0.767172   -0.995138   -3.863246
H                -1.149516   -1.907175   -4.301080
C                 0.032785    1.274629   -4.108149
H                 0.238911    2.143040   -4.720250
C                 3.429541    0.727635    0.447272
C                -0.414389   -4.200889    0.110230
H                -0.284483   -5.031964    0.789717
C                -3.458522   -1.437843    1.198174
H                -3.644177   -2.164596    1.976658
C                -1.265676   -4.277233   -0.990432
H                -1.851209   -5.171823   -1.164513
C                 4.602604    0.911755    1.171400
H                 5.524077    1.162830    0.664588
C                 1.087405    4.681318   -0.315367
H                 1.244537    5.514094    0.355550
C                 1.181077    4.825951   -1.723491
H                 1.440246    5.789485   -2.145133
59
Cl 147
Fe                 0.359998    0.394977    0.016742
N                -0.079321   -0.278946    1.956444
C                 0.904293   -0.206768    2.876373
C                 0.681784   -0.607962    4.188907
C                -0.564800   -1.127792    4.525994
C                -1.560144   -1.223698    3.560450
C                -1.286696   -0.766162    2.272979
H                -2.537885   -1.610952    3.810685
H                -0.757813   -1.457150    5.539390
H                 1.465531   -0.545168    4.930201
Cl                 0.583305    3.158859    1.898664
Cl                -2.693505    1.762835   -1.789180
Cl                 1.462427   -2.988348    1.582646
Cl                 3.437804    0.876418   -1.289807
N                -1.987426    0.182487    0.208816
C                 2.212848    0.230020    2.359032
N                 0.560303    2.350416   -0.603223
N                 0.009378    0.205024   -1.956208
C                -2.931647    0.434911   -0.693564
C                 0.595975    2.503655   -1.986945
N                 0.159106   -1.939935   -0.474064
C                -4.138737   -0.261396   -0.761947
H                -4.858316   -0.023762   -1.533293
C                -2.285743   -0.697773    1.198410
N                 2.264580    0.409493    1.012160
C                 0.251674    1.333485   -2.724143
C                 0.769236    3.428521    0.176812
C                -0.571334   -2.068773   -1.617688
C                -4.386063   -1.236413    0.192588
H                -5.304207   -1.809925    0.162381
C                -0.479697   -0.931261   -2.526253
C                 0.927291    3.754771   -2.537700
H                 0.981713    3.868121   -3.612325
C                -0.471489    0.132360   -4.683137
H                -0.654984    0.090164   -5.749487
C                 4.541955    0.757565    2.539365
H                 5.432811    0.902691    3.137916
C                 3.337835    0.408920    3.149218
H                 3.287069    0.280324    4.220787
C                -1.312719   -3.216133   -1.897389
H                -1.920981   -3.263906   -2.790048
C                 0.277543   -3.020749    0.298304
C                -0.755978   -0.991988   -3.874033
H                -1.136624   -1.902915   -4.315687
C                 0.042299    1.279516   -4.109908
H                 0.249301    2.149826   -4.719043
C                 3.426559    0.719621    0.439474
C                -0.425206   -4.201875    0.100163
H                -0.299981   -5.033185    0.780224
C                -3.460274   -1.435942    1.213897
H                -3.646208   -2.155492    1.998971
C                -1.266689   -4.279072   -1.008166
H                -1.849322   -5.174450   -1.187785
C                 4.601437    0.905894    1.160254
H                 5.521865    1.154280    0.650227
C                 1.083418    4.673484   -0.302374
H                 1.238067    5.503605    0.372410
C                 1.181203    4.823881   -1.709182
H                 1.441231    5.789182   -2.126241
59
Cl 148
Fe                 0.351280    0.383883    0.015160
N                -0.080935   -0.272900    1.962072
C                 0.904905   -0.199114    2.879099
C                 0.684198   -0.593402    4.193997
C                -0.563283   -1.107809    4.536367
C                -1.560868   -1.206483    3.573395
C                -1.288603   -0.756831    2.282897
H                -2.538839   -1.590573    3.827611
H                -0.755036   -1.431398    5.551862
H                 1.469760   -0.529367    4.933278
Cl                 0.573647    3.148215    1.904284
Cl                -2.696541    1.739951   -1.799958
Cl                 1.438005   -2.988825    1.590085
Cl                 3.430063    0.861696   -1.298478
N                -1.989955    0.175682    0.210657
C                 2.212893    0.231949    2.355962
N                 0.557884    2.345014   -0.600430
N                 0.014073    0.204670   -1.960696
C                -2.934085    0.420453   -0.694136
C                 0.597548    2.503369   -1.982876
N                 0.150981   -1.939640   -0.477263
C                -4.140660   -0.277119   -0.757115
H                -4.860109   -0.046367   -1.530662
C                -2.288225   -0.696122    1.208079
N                 2.261063    0.404736    1.008125
C                 0.256759    1.335076   -2.725085
C                 0.764710    3.420560    0.183397
C                -0.569323   -2.069063   -1.627998
C                -4.387683   -1.244286    0.205431
H                -5.305402   -1.818683    0.179604
C                -0.472760   -0.931028   -2.534800
C                 0.929989    3.755956   -2.529159
H                 0.987011    3.872427   -3.603308
C                -0.457755    0.137373   -4.689237
H                -0.637323    0.097520   -5.756331
C                 4.542996    0.757545    2.528265
H                 5.435551    0.904402    3.123861
C                 3.340021    0.413032    3.142621
H                 3.291610    0.289539    4.214901
C                -1.306809   -3.217468   -1.913971
H                -1.907252   -3.265827   -2.811863
C                 0.264243   -3.021138    0.295715
C                -0.743761   -0.988945   -3.883905
H                -1.122393   -1.898970   -4.329179
C                 0.052050    1.284442   -4.111111
H                 0.259591    2.156587   -4.717453
C                 3.421878    0.711556    0.431433
C                -0.435180   -4.202794    0.090707
H                -0.314551   -5.034401    0.771221
C                -3.462398   -1.434567    1.229013
H                -3.648633   -2.147465    2.020058
C                -1.267186   -4.280582   -1.024934
H                -1.847126   -5.176607   -1.209918
C                 4.598821    0.899980    1.148446
H                 5.518039    1.145555    0.634886
C                 1.080560    4.667278   -0.291084
H                 1.233601    5.495012    0.386997
C                 1.181932    4.822540   -1.696621
H                 1.443063    5.789195   -2.109850
59
Cl 149
Fe                 0.341542    0.373884    0.014038
N                -0.082844   -0.267074    1.967831
C                 0.905287   -0.191799    2.881852
C                 0.686593   -0.579483    4.199017
C                -0.561707   -1.088566    4.546652
C                -1.561679   -1.189721    3.586381
C                -1.290789   -0.747638    2.292978
H                -2.539835   -1.570661    3.844618
H                -0.752060   -1.406650    5.564153
H                 1.474065   -0.514325    4.936187
Cl                 0.563273    3.138852    1.909634
Cl                -2.699249    1.717099   -1.810437
Cl                 1.413631   -2.989567    1.597967
Cl                 3.420753    0.845146   -1.307756
N                -1.992804    0.169092    0.212929
C                 2.212559    0.233635    2.352764
N                 0.554976    2.340380   -0.597534
N                 0.019615    0.204395   -1.964830
C                -2.936843    0.406545   -0.694140
C                 0.598971    2.503458   -1.978723
N                 0.143480   -1.939535   -0.480128
C                -4.143266   -0.291637   -0.751406
H                -4.862625   -0.067462   -1.526963
C                -2.291151   -0.694152    1.218121
N                 2.256763    0.399812    1.004034
C                 0.262331    1.336775   -2.725765
C                 0.759348    3.413635    0.189780
C                -0.566240   -2.069489   -1.638089
C                -4.390259   -1.250730    0.219168
H                -5.307860   -1.825498    0.197943
C                -0.464508   -0.930907   -2.543057
C                 0.932240    3.757466   -2.520793
H                 0.992092    3.876774   -3.594463
C                -0.442380    0.142045   -4.695153
H                -0.617645    0.104346   -5.763026
C                 4.543799    0.756675    2.516227
H                 5.438281    0.905078    3.108546
C                 3.342120    0.416635    3.135513
H                 3.296397    0.298175    4.208484
C                -1.299624   -3.218969   -1.930616
H                -1.891906   -3.267904   -2.833869
C                 0.251380   -3.021752    0.293362
C                -0.729712   -0.986225   -3.893560
H                -1.105864   -1.895514   -4.342461
C                 0.062712    1.289285   -4.112077
H                 0.270558    2.163305   -4.715626
C                 3.416318    0.702624    0.422855
C                -0.444541   -4.203963    0.081285
H                -0.328656   -5.035895    0.762213
C                -3.465299   -1.432281    1.244689
H                -3.651992   -2.138456    2.041633
C                -1.266632   -4.282313   -1.041868
H                -1.843715   -5.179004   -1.232440
C                 4.595602    0.892931    1.135672
H                 5.513543    1.135216    0.618275
C                 1.076547    4.662062   -0.280253
H                 1.227699    5.487596    0.400937
C                 1.181645    4.821849   -1.684511
H                 1.443617    5.789816   -2.094130
59
Cl 150
Fe                 0.331354    0.364143    0.013059
N                -0.085055   -0.261469    1.973605
C                 0.905458   -0.184889    2.884521
C                 0.688947   -0.566056    4.203917
C                -0.560162   -1.069634    4.556931
C                -1.562705   -1.172858    3.599538
C                -1.293347   -0.738263    2.303270
H                -2.541087   -1.550376    3.861932
H                -0.748996   -1.382318    5.576391
H                 1.478433   -0.499918    4.938867
Cl                 0.552640    3.130152    1.914786
Cl                -2.701672    1.694267   -1.820805
Cl                 1.388926   -2.990553    1.606242
Cl                 3.410730    0.827375   -1.317300
N                -1.996045    0.162820    0.215588
C                 2.211931    0.234899    2.349407
N                 0.551605    2.335992   -0.594563
N                 0.025633    0.203890   -1.968789
C                -2.940128    0.393504   -0.693419
C                 0.600071    2.503567   -1.974489
N                 0.136224   -1.939830   -0.482860
C                -4.147114   -0.304067   -0.744211
H                -4.866499   -0.086022   -1.521485
C                -2.294769   -0.691358    1.228753
N                 2.251991    0.394515    0.999835
C                 0.268074    1.338316   -2.726281
C                 0.753307    3.407160    0.195989
C                -0.561995   -2.070493   -1.648440
C                -4.394630   -1.254414    0.234764
H                -5.312738   -1.828541    0.218771
C                -0.455167   -0.931211   -2.551322
C                 0.933781    3.758995   -2.512549
H                 0.996509    3.880956   -3.585738
C                -0.425764    0.146333   -4.701063
H                -0.596415    0.110738   -5.769740
C                 4.544342    0.755152    2.503728
H                 5.440823    0.905039    3.092650
C                 3.344037    0.419700    3.128080
H                 3.301152    0.306203    4.201708
C                -1.290137   -3.221551   -1.948308
H                -1.873501   -3.271313   -2.857286
C                 0.238976   -3.022910    0.290877
C                -0.714101   -0.983967   -3.903305
H                -1.087227   -1.892655   -4.355962
C                 0.073910    1.293944   -4.112877
H                 0.281817    2.169934   -4.713557
C                 3.410266    0.692987    0.414004
C                -0.452455   -4.206072    0.071071
H                -0.341175   -5.038411    0.752258
C                -3.469632   -1.427927    1.261702
H                -3.657102   -2.126952    2.064739
C                -1.263668   -4.285307   -1.060145
H                -1.837026   -5.183037   -1.256928
C                 4.591979    0.885098    1.122457
H                 5.508601    1.123892    0.601113
C                 1.071452    4.657309   -0.269785
H                 1.220520    5.480759    0.414390
C                 1.180204    4.821430   -1.672748
H                 1.442673    5.790715   -2.078926
59
Cl 151
Fe                 0.320798    0.353768    0.011918
N                -0.087952   -0.256149    1.979351
C                 0.905246   -0.178676    2.886887
C                 0.691234   -0.552986    4.208617
C                -0.558839   -1.050068    4.567601
C                -1.564449   -1.154438    3.613581
C                -1.296886   -0.727771    2.314270
H                -2.543273   -1.527437    3.880719
H                -0.745943   -1.357106    5.589097
H                 1.483038   -0.486252    4.941031
Cl                 0.541465    3.121253    1.919916
Cl                -2.703885    1.671052   -1.831718
Cl                 1.362749   -2.991983    1.615420
Cl                 3.400608    0.808598   -1.327024
N                -2.000245    0.157107    0.218757
C                 2.210921    0.235091    2.345601
N                 0.547364    2.331116   -0.591453
N                 0.031420    0.202540   -1.972786
C                -2.944894    0.382315   -0.691283
C                 0.600232    2.503125   -1.970102
N                 0.128870   -1.941261   -0.485831
C                -4.154405   -0.311365   -0.733215
H                -4.874171   -0.098498   -1.511569
C                -2.300253   -0.686080    1.241044
N                 2.246817    0.388150    0.995225
C                 0.273506    1.339193   -2.726674
C                 0.746019    3.400383    0.202178
C                -0.555485   -2.073324   -1.660203
C                -4.403949   -1.250733    0.255721
H                -5.324286   -1.821440    0.246987
C                -0.444349   -0.932761   -2.560273
C                 0.933675    3.760114   -2.504258
H                 0.999151    3.884693   -3.576954
C                -0.407166    0.149845   -4.707469
H                -0.572425    0.116382   -5.777045
C                 4.544500    0.752452    2.490912
H                 5.442937    0.903799    3.076477
C                 3.345558    0.421622    3.120217
H                 3.305499    0.313091    4.194465
C                -1.274706   -3.227626   -1.969744
H                -1.847179   -3.279003   -2.885509
C                 0.227613   -3.025674    0.287364
C                -0.695877   -0.982852   -3.913950
H                -1.064612   -1.891177   -4.370905
C                 0.085739    1.298073   -4.113635
H                 0.293534    2.176242   -4.711172
C                 3.403882    0.682239    0.404862
C                -0.455854   -4.211301    0.057616
H                -0.348259   -5.044351    0.738515
C                -3.477950   -1.417541    1.282907
H                -3.667127   -2.107804    2.093072
C                -1.253602   -4.292581   -1.083235
H                -1.820293   -5.192710   -1.288167
C                 4.587987    0.876110    1.108983
H                 5.503280    1.111433    0.583740
C                 1.064355    4.652383   -0.259443
H                 1.211007    5.473836    0.427658
C                 1.176513    4.820822   -1.661095
H                 1.438851    5.791538   -2.063933
59
Cl 152
Fe                 0.309552    0.342448    0.010490
N                -0.092042   -0.251280    1.984920
C                 0.904215   -0.173584    2.888753
C                 0.693092   -0.540821    4.212887
C                -0.558085   -1.030350    4.578439
C                -1.567371   -1.134536    3.628380
C                -1.302008   -0.715983    2.325897
H                -2.546846   -1.501768    3.900968
H                -0.743172   -1.331717    5.601991
H                 1.487584   -0.474080    4.942387
Cl                 0.529620    3.111863    1.925023
Cl                -2.705502    1.647784   -1.843669
Cl                 1.336139   -2.993467    1.625645
Cl                 3.390309    0.788186   -1.336968
N                -2.005782    0.152215    0.222229
C                 2.209156    0.233643    2.341188
N                 0.541859    2.325403   -0.588230
N                 0.036888    0.199876   -1.976915
C                -2.951857    0.374470   -0.687339
C                 0.598962    2.501784   -1.965611
N                 0.122191   -1.944234   -0.489201
C                -4.167098   -0.309758   -0.716816
H                -4.887842   -0.100117   -1.495140
C                -2.308567   -0.677169    1.255248
N                 2.240964    0.380122    0.990043
C                 0.278399    1.339008   -2.726999
C                 0.736943    3.393019    0.208290
C                -0.545278   -2.078890   -1.673754
C                -4.420945   -1.235048    0.284088
H                -5.346208   -1.797813    0.285580
C                -0.431501   -0.936215   -2.570105
C                 0.930994    3.760587   -2.496000
H                 0.998918    3.887790   -3.568196
C                -0.386506    0.152165   -4.714462
H                -0.545656    0.120907   -5.785014
C                 4.543966    0.747702    2.477764
H                 5.444306    0.900364    3.060063
C                 3.346288    0.421703    3.111831
H                 3.308967    0.318168    4.186660
C                -1.250147   -3.238894   -1.995736
H                -1.809214   -3.293232   -2.919550
C                 0.219210   -3.030548    0.282417
C                -0.674512   -0.983460   -3.925662
H                -1.037157   -1.891717   -4.387529
C                 0.098028    1.301294   -4.114419
H                 0.305383    2.181899   -4.708511
C                 3.396956    0.669660    0.395357
C                -0.450860   -4.221011    0.039928
H                -0.345057   -5.055138    0.719773
C                -3.492407   -1.397799    1.309616
H                -3.684736   -2.077024    2.128280
C                -1.232026   -4.306091   -1.112269
H                -1.787673   -5.210629   -1.327726
C                 4.583409    0.865081    1.095245
H                 5.497417    1.096841    0.566193
C                 1.054311    4.647080   -0.249327
H                 1.198085    5.466658    0.440627
C                 1.169390    4.819864   -1.649676
H                 1.430603    5.792206   -2.049315
59
Cl 153
Fe                 0.298711    0.331282    0.009158
N                -0.095837   -0.246285    1.990337
C                 0.903236   -0.168324    2.890672
C                 0.694867   -0.529006    4.217008
C                -0.557208   -1.011748    4.588588
C                -1.569836   -1.116047    3.642164
C                -1.306590   -0.704966    2.336812
H                -2.549758   -1.478290    3.919689
H                -0.740342   -1.307921    5.614006
H                 1.491860   -0.462219    4.943775
Cl                 0.518884    3.103335    1.929773
Cl                -2.706983    1.625104   -1.854746
Cl                 1.310280   -2.994555    1.635100
Cl                 3.381166    0.765087   -1.346467
N                -2.010794    0.147274    0.225599
C                 2.207378    0.232607    2.337060
N                 0.537273    2.320028   -0.585083
N                 0.042747    0.197629   -1.980778
C                -2.957973    0.366159   -0.683913
C                 0.598548    2.500626   -1.961155
N                 0.115460   -1.946536   -0.492432
C                -4.177913   -0.310015   -0.702451
H                -4.899442   -0.103880   -1.480985
C                -2.315823   -0.669463    1.268298
N                 2.235442    0.371555    0.985061
C                 0.283469    1.339057   -2.727230
C                 0.728913    3.386115    0.214069
C                -0.536223   -2.083432   -1.686333
C                -4.435201   -1.222550    0.309125
H                -5.364423   -1.778673    0.319484
C                -0.419657   -0.938930   -2.579164
C                 0.929282    3.761043   -2.488044
H                 0.999577    3.890666   -3.559755
C                -0.368172    0.155181   -4.720657
H                -0.522289    0.126304   -5.791994
C                 4.543162    0.744237    2.465374
H                 5.445127    0.899016    3.044594
C                 3.346654    0.423146    3.103977
H                 3.311670    0.325423    4.179425
C                -1.228116   -3.248401   -2.019336
H                -1.774543   -3.305487   -2.950505
C                 0.210528   -3.034558    0.277932
C                -0.655579   -0.983063   -3.936327
H                -1.013483   -1.890891   -4.402621
C                 0.109289    1.304909   -4.114846
H                 0.316042    2.187848   -4.705666
C                 3.390538    0.656247    0.386316
C                -0.447407   -4.229105    0.024031
H                -0.343542   -5.064175    0.702996
C                -3.504629   -1.380946    1.333480
H                -3.699543   -2.050157    2.159712
C                -1.213233   -4.317406   -1.138427
H                -1.758910   -5.225714   -1.363260
C                 4.579015    0.854143    1.082217
H                 5.491852    1.082090    0.549497
C                 1.045378    4.642153   -0.239785
H                 1.186334    5.459938    0.452883
C                 1.163350    4.819044   -1.638778
H                 1.423466    5.792911   -2.035411
59
Cl 154
Fe                 0.287733    0.320735    0.008256
N                -0.099882   -0.240753    1.995924
C                 0.901893   -0.162209    2.892830
C                 0.696209   -0.516029    4.221387
C                -0.556685   -0.992170    4.598886
C                -1.572450   -1.097184    3.655943
C                -1.311245   -0.693771    2.347742
H                -2.552709   -1.454783    3.938193
H                -0.737914   -1.282946    5.626188
H                 1.495637   -0.448953    4.945461
Cl                 0.509275    3.095874    1.934783
Cl                -2.709013    1.602377   -1.865044
Cl                 1.284086   -2.994888    1.644526
Cl                 3.372027    0.734828   -1.356506
N                -2.015841    0.142385    0.229244
C                 2.205240    0.231893    2.332969
N                 0.533573    2.315319   -0.581467
N                 0.048598    0.196186   -1.984057
C                -2.963709    0.356818   -0.680876
C                 0.598898    2.500027   -1.956192
N                 0.108347   -1.947891   -0.495403
C                -4.187101   -0.313232   -0.689973
H                -4.909100   -0.111509   -1.469227
C                -2.322644   -0.662465    1.280932
N                 2.229688    0.361332    0.979958
C                 0.288508    1.339793   -2.726917
C                 0.721883    3.379982    0.220119
C                -0.527927   -2.086850   -1.698248
C                -4.447083   -1.213809    0.331521
H                -5.379224   -1.764838    0.349532
C                -0.408610   -0.940601   -2.587475
C                 0.928455    3.761890   -2.479791
H                 1.001038    3.893786   -3.551030
C                -0.351602    0.159443   -4.725969
H                -0.501437    0.133200   -5.797962
C                 4.542021    0.740914    2.452451
H                 5.445549    0.898690    3.028424
C                 3.346593    0.425942    3.095958
H                 3.313780    0.335755    4.172135
C                -1.207073   -3.256560   -2.041774
H                -1.741084   -3.316263   -2.979952
C                 0.201533   -3.037627    0.273726
C                -0.638338   -0.981295   -3.946099
H                -0.992253   -1.888451   -4.416624
C                 0.119641    1.309513   -4.114524
H                 0.325651    2.194785   -4.702086
C                 3.384070    0.639546    0.376832
C                -0.444398   -4.236007    0.008833
H                -0.342342   -5.072033    0.686875
C                -3.515190   -1.366684    1.355517
H                -3.712203   -2.026437    2.188810
C                -1.195231   -4.327323   -1.163425
H                -1.731027   -5.239230   -1.397236
C                 4.574519    0.840813    1.068509
H                 5.486324    1.063642    0.531866
C                 1.037440    4.637935   -0.230175
H                 1.175605    5.454004    0.465087
C                 1.158271    4.818744   -1.627764
H                 1.417280    5.794057   -2.021557
59
Cl 155
Fe                 0.276818    0.310174    0.007376
N                -0.103856   -0.235107    2.001349
C                 0.900571   -0.155902    2.894864
C                 0.697546   -0.502750    4.225627
C                -0.556105   -0.972332    4.608996
C                -1.574917   -1.078257    3.669477
C                -1.315745   -0.682598    2.358469
H                -2.555468   -1.431299    3.956347
H                -0.735434   -1.257608    5.638173
H                 1.499365   -0.435295    4.947029
Cl                 0.500189    3.088949    1.939927
Cl                -2.711433    1.579552   -1.874841
Cl                 1.257546   -2.995367    1.653584
Cl                 3.363429    0.703100   -1.366406
N                -2.020861    0.137390    0.232951
C                 2.203100    0.231307    2.328820
N                 0.529846    2.310840   -0.577615
N                 0.054169    0.195019   -1.987121
C                -2.969340    0.346990   -0.677926
C                 0.599228    2.499579   -1.950975
N                 0.101281   -1.949259   -0.498600
C                -4.195688   -0.317628   -0.678134
H                -4.918110   -0.120629   -1.458206
C                -2.329180   -0.655839    1.293287
N                 2.224054    0.350761    0.974823
C                 0.293247    1.340740   -2.726371
C                 0.715109    3.374117    0.226274
C                -0.519905   -2.089952   -1.710015
C                -4.458005   -1.206505    0.352924
H                -5.392674   -1.752958    0.378157
C                -0.397816   -0.941990   -2.595561
C                 0.927837    3.762738   -2.471421
H                 1.002747    3.896779   -3.542188
C                -0.335517    0.164031   -4.730984
H                -0.481162    0.140500   -5.803597
C                 4.540806    0.737859    2.439610
H                 5.445804    0.898911    3.012364
C                 3.346417    0.429206    3.087924
H                 3.315635    0.347000    4.164807
C                -1.186795   -3.264037   -2.063600
H                -1.708742   -3.326017   -3.008396
C                 0.192296   -3.040654    0.269396
C                -0.621431   -0.979188   -3.955630
H                -0.971298   -1.885691   -4.430332
C                 0.129523    1.314430   -4.113887
H                 0.334665    2.202046   -4.698183
C                 3.377800    0.622220    0.367416
C                -0.442022   -4.242504   -0.006074
H                -0.341979   -5.079463    0.671098
C                -3.524989   -1.353449    1.376771
H                -3.723860   -2.003902    2.216895
C                -1.178095   -4.336499   -1.187773
H                -1.704349   -5.251706   -1.430175
C                 4.570114    0.827149    1.054925
H                 5.480941    1.044611    0.514430
C                 1.029944    4.633895   -0.220606
H                 1.165520    5.448262    0.477168
C                 1.153606    4.818493   -1.616760
H                 1.411680    5.795152   -2.007818
59
Cl 156
Fe                 0.266316    0.298857    0.006023
N                -0.107076   -0.229896    2.006137
C                 0.900113   -0.150513    2.896177
C                 0.699760   -0.490477    4.229106
C                -0.554700   -0.952987    4.618478
C                -1.576698   -1.059247    3.682518
C                -1.319599   -0.671423    2.368748
H                -2.557647   -1.407213    3.974097
H                -0.732093   -1.232701    5.649515
H                 1.503974   -0.422900    4.947820
Cl                 0.490849    3.081936    1.944990
Cl                -2.713771    1.556297   -1.884837
Cl                 1.229182   -2.997776    1.662525
Cl                 3.356716    0.680830   -1.375192
N                -2.025584    0.132241    0.236417
C                 2.201808    0.230278    2.324351
N                 0.524761    2.306060   -0.573881
N                 0.059591    0.193135   -1.990337
C                -2.974947    0.337367   -0.674845
C                 0.598332    2.498697   -1.945878
N                 0.094259   -1.952231   -0.502319
C                -4.204619   -0.320935   -0.665562
H                -4.927684   -0.128358   -1.446144
C                -2.335417   -0.648854    1.305563
N                 2.219383    0.342158    0.969626
C                 0.297563    1.341066   -2.725945
C                 0.707332    3.367947    0.232220
C                -0.511690   -2.094017   -1.722170
C                -4.469384   -1.197536    0.375282
H                -5.406919   -1.738647    0.408238
C                -0.386351   -0.944336   -2.603949
C                 0.925983    3.763091   -2.463284
H                 1.003331    3.899169   -3.533574
C                -0.318005    0.167500   -4.736338
H                -0.458731    0.146506   -5.809641
C                 4.540326    0.734642    2.427940
H                 5.446676    0.897894    2.997928
C                 3.346939    0.430761    3.080119
H                 3.318063    0.354429    4.157482
C                -1.167159   -3.271854   -2.085664
H                -1.677159   -3.335506   -3.036847
C                 0.181946   -3.045206    0.264722
C                -0.602956   -0.978261   -3.965570
H                -0.947909   -1.884365   -4.444550
C                 0.139726    1.318522   -4.113430
H                 0.343796    2.208522   -4.694435
C                 3.372464    0.609061    0.358839
C                -0.441548   -4.249931   -0.021170
H                -0.344492   -5.087817    0.655273
C                -3.534874   -1.338947    1.398545
H                -3.735659   -1.979680    2.245639
C                -1.162551   -4.345963   -1.212306
H                -1.679968   -5.263926   -1.463141
C                 4.566468    0.816530    1.042832
H                 5.476239    1.030328    0.499102
C                 1.021547    4.629475   -0.211385
H                 1.154872    5.442124    0.488833
C                 1.147835    4.817784   -1.606106
H                 1.405094    5.795711   -1.994520
59
Cl 157
Fe                 0.255630    0.287464    0.004536
N                -0.110324   -0.224733    2.010564
C                 0.899965   -0.145479    2.896804
C                 0.702371   -0.477230    4.232204
C                -0.553177   -0.930964    4.628359
C                -1.578741   -1.037148    3.696386
C                -1.323785   -0.658585    2.379483
H                -2.560351   -1.378573    3.993285
H                -0.728587   -1.203978    5.661528
H                 1.509175   -0.409540    4.947986
Cl                 0.480530    3.074695    1.950832
Cl                -2.716484    1.530782   -1.896259
Cl                 1.197586   -3.001716    1.672730
Cl                 3.350068    0.661600   -1.384557
N                -2.030846    0.127122    0.239895
C                 2.200985    0.227811    2.318918
N                 0.517993    2.301302   -0.569558
N                 0.065236    0.190763   -1.993425
C                -2.981375    0.327641   -0.671482
C                 0.595639    2.497914   -1.940235
N                 0.087787   -1.956657   -0.506426
C                -4.215095   -0.322733   -0.651265
H                -4.938985   -0.134718   -1.432197
C                -2.342483   -0.640088    1.318807
N                 2.214894    0.333506    0.963610
C                 0.301613    1.341284   -2.725103
C                 0.697283    3.361888    0.238818
C                -0.501237   -2.099302   -1.735244
C                -4.482816   -1.185117    0.400563
H                -5.423854   -1.719494    0.442445
C                -0.372500   -0.947591   -2.612857
C                 0.921117    3.763928   -2.454504
H                 1.000776    3.902238   -3.524285
C                -0.296964    0.170321   -4.742027
H                -0.431440    0.151768   -5.816157
C                 4.540840    0.727628    2.415282
H                 5.448861    0.891454    2.982439
C                 3.348362    0.428857    3.071223
H                 3.321685    0.357020    4.148935
C                -1.144287   -3.280911   -2.109657
H                -1.641300   -3.345930   -3.067580
C                 0.171278   -3.051320    0.259527
C                -0.580258   -0.978439   -3.976248
H                -0.918301   -1.884582   -4.460008
C                 0.151115    1.322419   -4.112740
H                 0.353629    2.215057   -4.690191
C                 3.367345    0.595901    0.349512
C                -0.440332   -4.259037   -0.037806
H                -0.347012   -5.097938    0.637884
C                -3.546360   -1.320874    1.422796
H                -3.749323   -1.950464    2.277675
C                -1.144389   -4.356979   -1.239177
H                -1.652196   -5.277728   -1.499258
C                 4.563405    0.804012    1.029921
H                 5.472082    1.014221    0.482973
C                 1.009656    4.625441   -0.201477
H                 1.140285    5.436405    0.501209
C                 1.138093    4.817689   -1.594799
H                 1.393568    5.797138   -1.980545
59
Cl 158
Fe                 0.244552    0.276233    0.003017
N                -0.113930   -0.219546    2.014683
C                 0.899834   -0.140480    2.896737
C                 0.704976   -0.461521    4.235143
C                -0.552075   -0.904040    4.639128
C                -1.581594   -1.010099    3.711625
C                -1.328748   -0.643257    2.390974
H                -2.564226   -1.342916    4.014678
H                -0.725565   -1.168317    5.674887
H                 1.514534   -0.393301    4.947740
Cl                 0.468644    3.067081    1.957864
Cl                -2.719796    1.502086   -1.909701
Cl                 1.162737   -3.006839    1.684411
Cl                 3.342732    0.642960   -1.395197
N                -2.037019    0.122194    0.243456
C                 2.200473    0.223221    2.312206
N                 0.509290    2.296679   -0.564341
N                 0.071309    0.188034   -1.996265
C                -2.989001    0.317733   -0.667809
C                 0.590755    2.497485   -1.933762
N                 0.082285   -1.962404   -0.510934
C                -4.227603   -0.322744   -0.634910
H                -4.952501   -0.139560   -1.416054
C                -2.350802   -0.628926    1.333301
N                 2.210230    0.324002    0.956438
C                 0.305359    1.341675   -2.723615
C                 0.684193    3.356071    0.246474
C                -0.487582   -2.105855   -1.749372
C                -4.498827   -1.168500    0.429340
H                -5.444050   -1.694517    0.481556
C                -0.355589   -0.951642   -2.622302
C                 0.912232    3.765737   -2.444662
H                 0.993983    3.906658   -3.513887
C                -0.271853    0.172840   -4.747931
H                -0.398643    0.156701   -5.823019
C                 4.542620    0.714114    2.400717
H                 5.452900    0.876133    2.964760
C                 3.350887    0.421771    3.060626
H                 3.326904    0.352923    4.138566
C                -1.116235   -3.291572   -2.136109
H                -1.598703   -3.357841   -3.101324
C                 0.161118   -3.058927    0.253637
C                -0.552481   -0.979551   -3.987642
H                -0.881285   -1.886194   -4.476750
C                 0.163775    1.326471   -4.111614
H                 0.364018    2.222090   -4.685171
C                 3.362151    0.580844    0.338770
C                -0.436582   -4.270089   -0.056539
H                -0.347438   -5.110145    0.618254
C                -3.559898   -1.298354    1.450039
H                -3.765270   -1.915066    2.313669
C                -1.121241   -4.370069   -1.269121
H                -1.617849   -5.293926   -1.539582
C                 4.560940    0.786818    1.015239
H                 5.468529    0.992731    0.464862
C                 0.992816    4.622107   -0.190362
H                 1.119866    5.431429    0.514875
C                 1.122809    4.818702   -1.582333
H                 1.374985    5.800093   -1.965300
59
Cl 159
Fe                 0.233450    0.264774    0.001443
N                -0.117679   -0.214642    2.018391
C                 0.899689   -0.135950    2.896119
C                 0.707767   -0.446176    4.237479
C                -0.550797   -0.876890    4.649428
C                -1.584459   -0.982421    3.726586
C                -1.333871   -0.627682    2.402175
H                -2.568135   -1.306051    4.035971
H                -0.722246   -1.132247    5.687756
H                 1.520195   -0.377809    4.946751
Cl                 0.455469    3.059392    1.965265
Cl                -2.722934    1.472563   -1.923586
Cl                 1.127892   -3.012360    1.695778
Cl                 3.335391    0.624211   -1.406338
N                -2.043449    0.117494    0.246992
C                 2.199881    0.218058    2.304928
N                 0.499994    2.291917   -0.558827
N                 0.077830    0.184944   -1.998882
C                -2.996959    0.308334   -0.663986
C                 0.585430    2.496880   -1.926976
N                 0.077544   -1.968616   -0.515578
C                -4.240772   -0.321135   -0.618074
H                -4.966781   -0.142354   -1.399199
C                -2.359418   -0.617157    1.347684
N                 2.205474    0.314164    0.948730
C                 0.309147    1.341834   -2.721824
C                 0.670012    3.350146    0.254463
C                -0.472907   -2.112784   -1.763367
C                -4.515528   -1.149902    0.458453
H                -5.465104   -1.666853    0.521165
C                -0.337722   -0.956077   -2.631570
C                 0.902640    3.767430   -2.434468
H                 0.986735    3.911002   -3.503104
C                -0.245942    0.175119   -4.753507
H                -0.364893    0.161468   -5.829509
C                 4.544321    0.699746    2.385647
H                 5.456863    0.859766    2.946595
C                 3.353350    0.413831    3.049462
H                 3.332071    0.347896    4.127614
C                -1.087003   -3.302448   -2.162181
H                -1.554763   -3.369831   -3.134498
C                 0.151623   -3.066943    0.247647
C                -0.523506   -0.981013   -3.998797
H                -0.842635   -1.888198   -4.493249
C                 0.176583    1.330336   -4.110133
H                 0.374133    2.229017   -4.679756
C                 3.356864    0.565445    0.327523
C                -0.431913   -4.281423   -0.075152
H                -0.347024   -5.122636    0.598722
C                -3.573845   -1.274521    1.477232
H                -3.781559   -1.878252    2.349417
C                -1.096916   -4.383331   -1.298681
H                -1.582165   -5.310189   -1.579296
C                 4.558381    0.769028    1.000089
H                 5.464873    0.970650    0.446332
C                 0.974529    4.618728   -0.178910
H                 1.097600    5.426467    0.528850
C                 1.106293    4.819648   -1.569501
H                 1.354953    5.803019   -1.949673
59
Cl 160
Fe                 0.222551    0.252821   -0.000222
N                -0.121511   -0.210019    2.021664
C                 0.899432   -0.132037    2.895096
C                 0.710736   -0.432934    4.239006
C                -0.549082   -0.852572    4.658480
C                -1.586922   -0.956930    3.740283
C                -1.338861   -0.613114    2.412498
H                -2.571433   -1.271898    4.055737
H                -0.718270   -1.100124    5.699061
H                 1.526101   -0.365149    4.944905
Cl                 0.441031    3.051893    1.972473
Cl                -2.725503    1.443881   -1.936995
Cl                 1.094949   -3.017501    1.706065
Cl                 3.328411    0.605049   -1.417414
N                -2.049758    0.113072    0.250347
C                 2.198943    0.213381    2.297596
N                 0.490859    2.286862   -0.553402
N                 0.084645    0.181459   -2.001300
C                -3.004769    0.299992   -0.660168
C                 0.580718    2.495750   -1.920193
N                 0.073270   -1.974749   -0.520138
C                -4.253910   -0.317752   -0.601638
H                -4.981062   -0.142556   -1.382502
C                -2.367874   -0.605655    1.361206
N                 2.200653    0.304417    0.940951
C                 0.313061    1.341463   -2.719955
C                 0.655915    3.343922    0.262300
C                -0.458534   -2.119673   -1.776616
C                -4.532084   -1.130189    0.486296
H                -5.486003   -1.637738    0.559069
C                -0.320386   -0.960719   -2.640266
C                 0.894509    3.768274   -2.424382
H                 0.981566    3.914285   -3.492399
C                -0.221624    0.177196   -4.758464
H                -0.333506    0.166199   -5.835239
C                 4.545165    0.687909    2.370995
H                 5.459654    0.846974    2.929035
C                 3.355044    0.407711    3.038501
H                 3.336220    0.345350    4.116894
C                -1.058515   -3.313120   -2.186487
H                -1.512097   -3.381658   -3.165385
C                 0.142977   -3.074723    0.241923
C                -0.496055   -0.982476   -4.009208
H                -0.806306   -1.889972   -4.508708
C                 0.188628    1.333807   -4.108347
H                 0.383242    2.235482   -4.674162
C                 3.351468    0.550699    0.316409
C                -0.426718   -4.292307   -0.092507
H                -0.345711   -5.134569    0.580510
C                -3.587542   -1.250736    1.502882
H                -3.797532   -1.842103    2.382941
C                -1.072917   -4.396114   -1.326197
H                -1.547099   -5.325819   -1.616151
C                 4.555335    0.753089    0.985338
H                 5.460738    0.950799    0.428401
C                 0.957064    4.614847   -0.167712
H                 1.076092    5.421087    0.542453
C                 1.091404    4.819759   -1.556833
H                 1.337255    5.804891   -1.934260
59
Cl 161
Fe                 0.211773    0.240419   -0.001985
N                -0.125605   -0.205484    2.024585
C                 0.898852   -0.128425    2.893777
C                 0.713497   -0.420879    4.239980
C                -0.547384   -0.829942    4.666632
C                -1.589360   -0.932763    3.753019
C                -1.343972   -0.599088    2.422138
H                -2.574546   -1.239455    4.074329
H                -0.714199   -1.070381    5.709256
H                 1.531784   -0.354036    4.942527
Cl                 0.425235    3.044657    1.979529
Cl                -2.727978    1.416113   -1.949869
Cl                 1.064437   -3.021775    1.715241
Cl                 3.321519    0.585438   -1.428474
N                -2.056169    0.109017    0.253542
C                 2.197576    0.208983    2.290213
N                 0.481660    2.281640   -0.548013
N                 0.091424    0.177738   -2.003540
C                -3.012649    0.292583   -0.656397
C                 0.576322    2.494269   -1.913333
N                 0.069591   -1.980570   -0.524694
C                -4.267084   -0.313009   -0.585691
H                -4.995343   -0.140926   -1.366208
C                -2.376396   -0.594136    1.374033
N                 2.195609    0.294728    0.933119
C                 0.316710    1.340751   -2.717986
C                 0.641804    3.337488    0.270053
C                -0.444071   -2.126531   -1.789368
C                -4.548581   -1.109548    0.512999
H                -5.506774   -1.607470    0.595439
C                -0.303648   -0.965480   -2.648515
C                 0.887588    3.768429   -2.414311
H                 0.978128    3.916691   -3.481680
C                -0.199372    0.179362   -4.762865
H                -0.305075    0.171265   -5.840272
C                 4.545373    0.677060    2.356586
H                 5.461661    0.835545    2.911827
C                 3.356094    0.402409    3.027643
H                 3.339574    0.343939    4.106280
C                -1.029709   -3.323930   -2.209449
H                -1.469338   -3.393928   -3.194559
C                 0.135646   -3.082041    0.236379
C                -0.470342   -0.983728   -4.019032
H                -0.772427   -1.891313   -4.523366
C                 0.199444    1.337184   -4.106213
H                 0.390821    2.241837   -4.668286
C                 3.345865    0.536123    0.305363
C                -0.420076   -4.302729   -0.108766
H                -0.342390   -5.145866    0.563530
C                -3.601194   -1.226766    1.527286
H                -3.813415   -1.806161    2.414717
C                -1.047970   -4.408735   -1.352059
H                -1.510923   -5.341354   -1.650668
C                 4.551892    0.737757    0.970826
H                 5.456262    0.931566    0.410851
C                 0.940438    4.610552   -0.156679
H                 1.055492    5.415334    0.555799
C                 1.078077    4.819162   -1.544220
H                 1.321898    5.805830   -1.918936
59
Cl 162
Fe                 0.200879    0.227731   -0.003783
N                -0.130117   -0.200739    2.027284
C                 0.897940   -0.124842    2.892137
C                 0.716086   -0.409099    4.240538
C                -0.545758   -0.807494    4.674355
C                -1.591959   -0.908455    3.765432
C                -1.349434   -0.584737    2.431555
H                -2.577720   -1.206823    4.092641
H                -0.710054   -1.041018    5.718942
H                 1.537369   -0.343511    4.939643
Cl                 0.407569    3.037672    1.986745
Cl                -2.730891    1.389052   -1.962162
Cl                 1.034173   -3.025482    1.724341
Cl                 3.314254    0.564787   -1.440008
N                -2.063063    0.105600    0.256862
C                 2.195837    0.204429    2.282475
N                 0.471796    2.276325   -0.542374
N                 0.097848    0.173796   -2.005530
C                -3.021073    0.286221   -0.652327
C                 0.571553    2.492576   -1.906132
N                 0.066329   -1.986330   -0.529251
C                -4.280781   -0.306726   -0.569611
H                -5.010141   -0.137549   -1.349729
C                -2.385346   -0.581877    1.386749
N                 2.190198    0.284673    0.924929
C                 0.319771    1.339830   -2.715716
C                 0.626917    3.330947    0.278032
C                -0.428564   -2.133721   -1.802084
C                -4.565543   -1.087271    0.539579
H                -5.528001   -1.575185    0.631589
C                -0.286733   -0.970524   -2.656562
C                 0.880853    3.768164   -2.403936
H                 0.975292    3.918561   -3.470618
C                -0.178004    0.181642   -4.766864
H                -0.277900    0.176677   -5.844827
C                 4.545277    0.665511    2.341677
H                 5.463414    0.823263    2.894063
C                 3.356812    0.396858    3.016360
H                 3.342636    0.342537    4.095236
C                -0.998674   -3.335459   -2.232229
H                -1.423652   -3.407292   -3.223586
C                 0.129100   -3.089226    0.230951
C                -0.444849   -0.984956   -4.028617
H                -0.738616   -1.892563   -4.537823
C                 0.209340    1.340621   -4.103626
H                 0.397121    2.248328   -4.661888
C                 3.339909    0.520798    0.293874
C                -0.411701   -4.313219   -0.124645
H                -0.337126   -5.157056    0.547116
C                -3.615268   -1.201592    1.551445
H                -3.829698   -1.768988    2.446036
C                -1.020492   -4.421909   -1.377601
H                -1.471348   -5.357680   -1.684734
C                 4.548144    0.721437    0.955822
H                 5.451518    0.910956    0.392786
C                 0.923570    4.606024   -0.145461
H                 1.034590    5.409385    0.569266
C                 1.065079    4.818138   -1.531329
H                 1.307385    5.806198   -1.903346
59
Cl 163
Fe                 0.189526    0.214869   -0.005560
N                -0.135336   -0.195441    2.029858
C                 0.896665   -0.121237    2.890009
C                 0.718626   -0.396835    4.240676
C                -0.544254   -0.783297    4.682166
C                -1.595070   -0.881654    3.778360
C                -1.355695   -0.568587    2.441354
H                -2.581436   -1.170719    4.111926
H                -0.705788   -1.009498    5.728785
H                 1.543191   -0.333116    4.936017
Cl                 0.387038    3.030763    1.994650
Cl                -2.734699    1.361599   -1.974592
Cl                 1.001168   -3.029211    1.734628
Cl                 3.306065    0.542097   -1.452735
N                -2.071031    0.103300    0.260602
C                 2.193770    0.198831    2.273870
N                 0.460292    2.270843   -0.536029
N                 0.103569    0.169467   -2.007146
C                -3.030752    0.281220   -0.647579
C                 0.565356    2.490706   -1.898200
N                 0.063476   -1.992680   -0.533935
C                -4.296056   -0.297709   -0.552209
H                -5.026620   -0.131387   -1.331809
C                -2.395445   -0.567335    1.400233
N                 2.184221    0.273394    0.915873
C                 0.321862    1.338747   -2.712826
C                 0.609875    3.324300    0.286737
C                -0.410610   -2.141917   -1.815334
C                -4.584254   -1.061021    0.567935
H                -5.551249   -1.537815    0.670054
C                -0.268547   -0.976182   -2.664690
C                 0.872643    3.767760   -2.392753
H                 0.971320    3.920326   -3.458688
C                -0.155785    0.183973   -4.770592
H                -0.249506    0.182357   -5.849103
C                 4.545222    0.650881    2.325271
H                 5.465474    0.807128    2.874552
C                 3.357528    0.389406    3.003890
H                 3.345967    0.339483    4.082999
C                -0.962415   -3.348668   -2.256395
H                -1.370976   -3.422698   -3.254434
C                 0.123281   -3.097104    0.225234
C                -0.417416   -0.986535   -4.038321
H                -0.701529   -1.894271   -4.552753
C                 0.218811    1.344160   -4.100413
H                 0.402534    2.255115   -4.654620
C                 3.333394    0.503281    0.281199
C                -0.399943   -4.325026   -0.141604
H                -0.328351   -5.169496    0.529679
C                -3.630832   -1.172724    1.577068
H                -3.847560   -1.727262    2.479091
C                -0.987242   -4.437020   -1.404899
H                -1.423821   -5.376480   -1.721257
C                 4.544150    0.701871    0.939340
H                 5.446543    0.886248    0.373040
C                 0.904433    4.601399   -0.133486
H                 1.011019    5.403388    0.583462
C                 1.050227    4.816987   -1.517627
H                 1.291025    5.806441   -1.886902
59
Cl 164
Fe                 0.177857    0.201815   -0.007308
N                -0.141074   -0.189640    2.032285
C                 0.895222   -0.117837    2.887360
C                 0.721322   -0.384418    4.240334
C                -0.542701   -0.757398    4.690016
C                -1.598549   -0.852105    3.791780
C                -1.362594   -0.550462    2.451521
H                -2.585575   -1.130686    4.132137
H                -0.701229   -0.975893    5.738721
H                 1.549481   -0.323478    4.931562
Cl                 0.363873    3.023613    2.003324
Cl                -2.739140    1.332508   -1.987850
Cl                 0.965406   -3.033286    1.745596
Cl                 3.297315    0.516760   -1.466626
N                -2.079828    0.101818    0.264582
C                 2.191535    0.192037    2.264396
N                 0.447184    2.265143   -0.528921
N                 0.108628    0.164823   -2.008371
C                -3.041285    0.276762   -0.642596
C                 0.557794    2.488672   -1.889495
N                 0.061065   -1.999708   -0.538908
C                -4.312433   -0.286808   -0.533921
H                -5.044230   -0.123616   -1.313020
C                -2.406514   -0.550399    1.414455
N                 2.177897    0.260498    0.905936
C                 0.323178    1.337556   -2.709278
C                 0.590632    3.317474    0.296259
C                -0.390741   -2.150857   -1.828980
C                -4.604312   -1.031149    0.597865
H                -5.576071   -1.495682    0.710659
C                -0.249327   -0.982233   -2.672826
C                 0.862850    3.767317   -2.380647
H                 0.966093    3.922151   -3.445766
C                -0.132409    0.186431   -4.774002
H                -0.219396    0.188330   -5.853061
C                 4.545215    0.633672    2.307469
H                 5.467744    0.788061    2.853441
C                 3.358280    0.380414    2.990292
H                 3.349534    0.335484    4.069636
C                -0.922036   -3.362949   -2.281569
H                -1.312961   -3.439209   -3.286438
C                 0.118217   -3.105817    0.218947
C                -0.388096   -0.988302   -4.048042
H                -0.661263   -1.896228   -4.568026
C                 0.228216    1.347798   -4.096576
H                 0.407625    2.262134   -4.646505
C                 3.326530    0.483295    0.267376
C                -0.385169   -4.338066   -0.159742
H                -0.316425   -5.183203    0.510992
C                -3.647644   -1.140028    1.604146
H                -3.866824   -1.680458    2.514049
C                -0.949169   -4.453562   -1.433668
H                -1.369696   -5.397007   -1.759766
C                 4.540013    0.679192    0.921474
H                 5.441428    0.857659    0.351746
C                 0.882746    4.596670   -0.120594
H                 0.984380    5.397312    0.598583
C                 1.033191    4.815794   -1.502965
H                 1.272293    5.806708   -1.869408
59
Cl 165
Fe                 0.166400    0.188694   -0.009008
N                -0.146688   -0.183479    2.034505
C                 0.893986   -0.114356    2.884381
C                 0.724263   -0.371482    4.239681
C                -0.540960   -0.729870    4.697734
C                -1.601930   -0.820502    3.805199
C                -1.369408   -0.531086    2.461640
H                -2.589637   -1.087845    4.152439
H                -0.696443   -0.940166    5.748560
H                 1.556087   -0.313785    4.926698
Cl                 0.338480    3.016245    2.012538
Cl                -2.743861    1.301083   -2.001967
Cl                 0.928526   -3.037522    1.755936
Cl                 3.288859    0.488786   -1.481111
N                -2.088540    0.100257    0.268352
C                 2.189484    0.184750    2.254472
N                 0.433117    2.259511   -0.521230
N                 0.113310    0.160369   -2.009225
C                -3.051492    0.270983   -0.638291
C                 0.549772    2.486749   -1.880137
N                 0.058756   -2.006799   -0.544155
C                -4.327991   -0.277611   -0.516627
H                -5.060813   -0.118567   -1.295612
C                -2.417419   -0.532605    1.428588
N                 2.171745    0.246464    0.895528
C                 0.324237    1.336584   -2.705196
C                 0.569990    3.310648    0.306458
C                -0.371037   -2.159422   -1.842404
C                -4.623422   -1.001901    0.627071
H                -5.599577   -1.454386    0.750352
C                -0.230315   -0.987874   -2.680631
C                 0.852845    3.766987   -2.367692
H                 0.961163    3.924141   -3.431911
C                -0.108845    0.189450   -4.776902
H                -0.188844    0.194982   -5.856476
C                 4.545416    0.615450    2.289021
H                 5.470230    0.768080    2.831603
C                 3.359218    0.371148    2.976149
H                 3.353300    0.331928    4.055724
C                -0.881844   -3.376488   -2.306175
H                -1.255441   -3.454574   -3.317437
C                 0.113246   -3.114669    0.212241
C                -0.358682   -0.989487   -4.057377
H                -0.620619   -1.897494   -4.582959
C                 0.237602    1.351815   -4.092172
H                 0.412790    2.269508   -4.637743
C                 3.319869    0.461483    0.252990
C                -0.370107   -4.350977   -0.178001
H                -0.304199   -5.196874    0.492048
C                -3.663899   -1.106596    1.630984
H                -3.885427   -1.632113    2.548955
C                -0.910907   -4.469500   -1.462044
H                -1.315347   -5.416662   -1.797594
C                 4.536106    0.654618    0.902969
H                 5.436580    0.826543    0.329765
C                 0.859752    4.591955   -0.106848
H                 0.956012    5.391232    0.614590
C                 1.015517    4.814647   -1.487356
H                 1.253086    5.807022   -1.850823
59
Cl 166
Fe                 0.155218    0.175439   -0.010734
N                -0.151895   -0.176821    2.036382
C                 0.893247   -0.110584    2.880929
C                 0.727766   -0.357564    4.238618
C                -0.538672   -0.700121    4.705305
C                -1.604843   -0.786433    3.818617
C                -1.375801   -0.510297    2.471686
H                -2.593245   -1.041655    4.172867
H                -0.691052   -0.901461    5.758327
H                 1.563321   -0.303404    4.921310
Cl                 0.308447    3.008074    2.022381
Cl                -2.748809    1.268212   -2.016271
Cl                 0.889505   -3.042175    1.765650
Cl                 3.280704    0.458242   -1.496325
N                -2.096992    0.098891    0.272097
C                 2.187890    0.177087    2.243932
N                 0.417433    2.253493   -0.512810
N                 0.117457    0.155897   -2.009822
C                -3.061311    0.264462   -0.634285
C                 0.541045    2.484640   -1.869994
N                 0.056060   -2.014282   -0.549795
C                -4.342723   -0.269472   -0.499911
H                -5.076452   -0.115425   -1.279042
C                -2.427901   -0.513832    1.442696
N                 2.165960    0.231366    0.884510
C                 0.325132    1.335658   -2.700569
C                 0.546670    3.303395    0.317581
C                -0.351620   -2.167891   -1.855805
C                -4.641496   -0.972831    0.655815
H                -5.621721   -1.413430    0.789395
C                -0.211378   -0.993297   -2.688292
C                 0.842472    3.766571   -2.353501
H                 0.956733    3.926195   -3.416678
C                -0.084149    0.192825   -4.779421
H                -0.156482    0.202059   -5.859499
C                 4.546127    0.596127    2.269665
H                 5.473275    0.747014    2.808734
C                 3.360665    0.361642    2.961241
H                 3.357639    0.328817    4.041030
C                -0.841790   -3.389540   -2.330619
H                -1.198047   -3.469050   -3.347980
C                 0.107589   -3.123914    0.205056
C                -0.328528   -0.990347   -4.066495
H                -0.578772   -1.898338   -4.597750
C                 0.247633    1.355972   -4.087285
H                 0.418970    2.276974   -4.628379
C                 3.313578    0.437844    0.237864
C                -0.355357   -4.364047   -0.196628
H                -0.292446   -5.210787    0.472624
C                -3.679381   -1.072213    1.657690
H                -3.903068   -1.582131    2.583836
C                -0.872588   -4.485128   -1.490442
H                -1.260726   -5.435756   -1.835328
C                 4.532646    0.628047    0.883577
H                 5.432188    0.792716    0.306804
C                 0.834216    4.586854   -0.091782
H                 0.924176    5.384734    0.632018
C                 0.996626    4.813257   -1.470283
H                 1.232909    5.807140   -1.830445
59
Cl 167
Fe                 0.144513    0.162071   -0.012753
N                -0.156197   -0.170051    2.037559
C                 0.893484   -0.106640    2.876650
C                 0.732514   -0.343211    4.236728
C                -0.534852   -0.669802    4.712185
C                -1.606240   -0.751994    3.831465
C                -1.381036   -0.489394    2.481222
H                -2.595126   -0.995014    4.192819
H                -0.683902   -0.861920    5.767395
H                 1.571834   -0.292486    4.914980
Cl                 0.269945    2.998297    2.032402
Cl                -2.753215    1.233965   -2.030621
Cl                 0.848340   -3.047354    1.774650
Cl                 3.273202    0.424889   -1.512488
N                -2.104745    0.097286    0.275782
C                 2.187095    0.169464    2.232477
N                 0.399216    2.246664   -0.503957
N                 0.121769    0.151113   -2.010527
C                -3.070589    0.257983   -0.630080
C                 0.531482    2.482071   -1.859323
N                 0.053015   -2.022178   -0.555836
C                -4.357057   -0.260068   -0.482642
H                -5.091911   -0.110756   -1.261636
C                -2.437466   -0.494729    1.456618
N                 2.160872    0.215516    0.872606
C                 0.326739    1.334491   -2.695708
C                 0.518415    3.295341    0.329467
C                -0.332203   -2.176426   -1.869183
C                -4.659012   -0.941839    0.685026
H                -5.643400   -1.369655    0.829112
C                -0.191386   -0.998844   -2.696116
C                 0.831283    3.766022   -2.337984
H                 0.952950    3.928417   -3.399877
C                -0.055688    0.195854   -4.781926
H                -0.118852    0.208639   -5.862535
C                 4.547610    0.576496    2.249128
H                 5.477107    0.725847    2.784559
C                 3.362921    0.352549    2.945278
H                 3.362860    0.326820    4.025247
C                -0.802391   -3.402016   -2.354625
H                -1.141060   -3.482623   -3.377868
C                 0.100389   -3.133275    0.197792
C                -0.295524   -0.991563   -4.075683
H                -0.533265   -1.899549   -4.612644
C                 0.260217    1.359685   -4.082347
H                 0.428350    2.283886   -4.618888
C                 3.307969    0.412671    0.221747
C                -0.342862   -4.376756   -0.214832
H                -0.283950   -5.224234    0.453829
C                -3.693996   -1.036472    1.684460
H                -3.919651   -1.530359    2.618714
C                -0.835963   -4.499990   -1.518089
H                -1.208325   -5.453644   -1.871902
C                 4.529906    0.600056    0.863038
H                 5.428508    0.756739    0.282603
C                 0.803508    4.581132   -0.075241
H                 0.885151    5.377607    0.651089
C                 0.974883    4.811549   -1.451489
H                 1.209868    5.807137   -1.807762
59
Cl 168
Fe                 0.134239    0.148646   -0.015037
N                -0.159262   -0.164020    2.038140
C                 0.894966   -0.102962    2.871663
C                 0.738932   -0.329474    4.234041
C                -0.528845   -0.641134    4.718230
C                -1.605435   -0.719634    3.843569
C                -1.384605   -0.469958    2.490209
H                -2.594449   -0.951107    4.212028
H                -0.674212   -0.824409    5.775515
H                 1.582024   -0.281735    4.907756
Cl                 0.222737    2.986949    2.041863
Cl                -2.756556    1.199214   -2.044118
Cl                 0.804459   -3.053611    1.782970
Cl                 3.266692    0.386436   -1.529457
N                -2.111516    0.095251    0.279797
C                 2.187185    0.162372    2.220262
N                 0.378734    2.239069   -0.495152
N                 0.126839    0.145935   -2.011475
C                -3.079219    0.252444   -0.624932
C                 0.521482    2.478990   -1.848543
N                 0.049377   -2.030474   -0.562180
C                -4.371118   -0.247739   -0.463943
H                -5.107545   -0.101872   -1.242101
C                -2.445698   -0.476223    1.470430
N                 2.156603    0.198811    0.859972
C                 0.329864    1.332910   -2.690860
C                 0.484939    3.286601    0.341486
C                -0.312779   -2.185007   -1.882499
C                -4.675976   -0.908081    0.715131
H                -5.664759   -1.321792    0.869919
C                -0.169662   -1.004622   -2.704152
C                 0.819145    3.765375   -2.321648
H                 0.949631    3.930844   -3.381981
C                -0.021933    0.198147   -4.784547
H                -0.074018    0.214200   -5.865697
C                 4.549645    0.558797    2.227534
H                 5.481349    0.707865    2.759185
C                 3.365888    0.345574    2.928400
H                 3.368782    0.328161    4.008516
C                -0.764378   -3.413684   -2.378116
H                -1.084893   -3.495032   -3.407116
C                 0.090567   -3.142689    0.190653
C                -0.258541   -0.993408   -4.084971
H                -0.482971   -1.901420   -4.627580
C                 0.276676    1.362612   -4.077590
H                 0.442536    2.289822   -4.609568
C                 3.303130    0.385861    0.204787
C                -0.334689   -4.388796   -0.232306
H                -0.281513   -5.236897    0.436027
C                -3.707432   -0.999968    1.711282
H                -3.934742   -1.478101    2.653233
C                -0.802925   -4.513669   -1.544725
H                -1.160696   -5.469736   -1.906980
C                 4.527784    0.571848    0.841481
H                 5.425403    0.719888    0.257282
C                 0.766837    4.574986   -0.057924
H                 0.837696    5.370115    0.671008
C                 0.949542    4.809689   -1.431616
H                 1.182737    5.807258   -1.783488
59
Cl 169
Fe                 0.124122    0.134642   -0.017509
N                -0.160898   -0.159760    2.038718
C                 0.897893   -0.100512    2.866481
C                 0.747261   -0.317415    4.231080
C                -0.520429   -0.615116    4.724027
C                -1.602363   -0.689748    3.855638
C                -1.386429   -0.452206    2.499385
H                -2.591265   -0.909853    4.231240
H                -0.661699   -0.790143    5.783256
H                 1.594180   -0.272300    4.900105
Cl                 0.164048    2.973659    2.049333
Cl                -2.758059    1.169358   -2.053884
Cl                 0.757698   -3.061432    1.790520
Cl                 3.260811    0.342804   -1.546707
N                -2.117067    0.094970    0.285520
C                 2.188289    0.155043    2.207740
N                 0.355251    2.230301   -0.487231
N                 0.132242    0.139893   -2.012967
C                -3.086955    0.251647   -0.617247
C                 0.510520    2.474922   -1.838362
N                 0.045287   -2.039681   -0.569002
C                -4.384795   -0.228167   -0.442765
H                -5.123111   -0.083210   -1.219299
C                -2.452621   -0.457124    1.485014
N                 2.153135    0.180957    0.847127
C                 0.334461    1.330280   -2.686493
C                 0.444254    3.276901    0.352545
C                -0.292527   -2.194344   -1.896086
C                -4.692549   -0.868325    0.746582
H                -5.686094   -1.266268    0.911881
C                -0.146028   -1.011228   -2.712632
C                 0.804756    3.764265   -2.305319
H                 0.945473    3.933113   -3.363773
C                 0.017664    0.198937   -4.787576
H                -0.021164    0.217880   -5.869233
C                 4.552392    0.542249    2.205181
H                 5.486240    0.692089    2.732831
C                 3.369810    0.339666    2.910956
H                 3.375790    0.331365    3.991152
C                -0.725743   -3.425618   -2.401784
H                -1.026875   -3.507532   -3.436559
C                 0.078581   -3.152838    0.183261
C                -0.217167   -0.996547   -4.094572
H                -0.427238   -1.904660   -4.642723
C                 0.297545    1.363993   -4.073418
H                 0.462518    2.293937   -4.600850
C                 3.298974    0.357230    0.187457
C                -0.329424   -4.401116   -0.249758
H                -0.283500   -5.249780    0.418383
C                -3.719948   -0.960976    1.738589
H                -3.948789   -1.424469    2.687409
C                -0.771234   -4.527368   -1.571283
H                -1.114736   -5.485491   -1.941818
C                 4.526278    0.543110    0.819251
H                 5.422795    0.682011    0.231144
C                 0.721483    4.568278   -0.040980
H                 0.778145    5.362223    0.690479
C                 0.918290    4.807493   -1.411677
H                 1.148574    5.807425   -1.758717
59
Cl 170
Fe                 0.112563    0.120366   -0.020111
N                -0.160860   -0.158908    2.039486
C                 0.903675   -0.101428    2.859762
C                 0.759990   -0.305770    4.227198
C                -0.507332   -0.585434    4.731183
C                -1.596229   -0.653787    3.870948
C                -1.386773   -0.431497    2.511202
H                -2.585028   -0.857764    4.255743
H                -0.643246   -0.750015    5.792778
H                 1.611665   -0.263779    4.890303
Cl                 0.068965    2.955287    2.053626
Cl                -2.757782    1.141509   -2.060997
Cl                 0.701039   -3.073149    1.798682
Cl                 3.253429    0.285521   -1.568578
N                -2.122666    0.099544    0.295142
C                 2.191616    0.141532    2.191665
N                 0.320974    2.219232   -0.479410
N                 0.137853    0.132096   -2.014887
C                -3.095577    0.260025   -0.604067
C                 0.493570    2.469625   -1.827787
N                 0.042461   -2.052146   -0.577416
C                -4.401668   -0.189987   -0.412707
H                -5.142516   -0.042307   -1.186314
C                -2.460035   -0.429769    1.504492
N                 2.150056    0.156650    0.830830
C                 0.341547    1.326402   -2.681655
C                 0.379558    3.265469    0.363507
C                -0.264859   -2.206712   -1.911700
C                -4.713509   -0.805774    0.788326
H                -5.713715   -1.180696    0.966812
C                -0.114100   -1.019812   -2.722660
C                 0.778696    3.764147   -2.286634
H                 0.932800    3.937891   -3.342408
C                 0.077224    0.197319   -4.791194
H                 0.059393    0.218350   -5.873362
C                 4.558401    0.512945    2.176101
H                 5.495467    0.661211    2.698449
C                 3.377414    0.324716    2.888267
H                 3.388048    0.325840    3.968430
C                -0.674366   -3.440626   -2.430022
H                -0.951051   -3.522828   -3.471535
C                 0.066174   -3.166435    0.173703
C                -0.158240   -1.002739   -4.105335
H                -0.347843   -1.911533   -4.659723
C                 0.331057    1.363031   -4.069333
H                 0.498387    2.295558   -4.591468
C                 3.294954    0.317749    0.165298
C                -0.319910   -4.417474   -0.271635
H                -0.283197   -5.266950    0.396031
C                -3.735188   -0.904850    1.773931
H                -3.966004   -1.351228    2.730402
C                -0.728204   -4.545041   -1.603450
H                -1.053420   -5.505539   -1.984184
C                 4.526220    0.500400    0.790494
H                 5.421240    0.626743    0.197313
C                 0.646118    4.561311   -0.022293
H                 0.677956    5.354412    0.711575
C                 0.864082    4.806373   -1.388948
H                 1.086778    5.810143   -1.729805
59
Cl 171
Fe                 0.097690    0.107730   -0.022096
N                -0.165500   -0.156214    2.040263
C                 0.904727   -0.101631    2.853253
C                 0.767660   -0.292324    4.223467
C                -0.499474   -0.551682    4.738261
C                -1.594971   -0.613367    3.885903
C                -1.391891   -0.407778    2.522619
H                -2.583510   -0.799977    4.279913
H                -0.630402   -0.704773    5.802196
H                 1.623979   -0.254429    4.880755
Cl                 0.007669    2.943893    2.062411
Cl                -2.765378    1.097524   -2.074295
Cl                 0.644497   -3.081890    1.806744
Cl                 3.242184    0.219510   -1.589456
N                -2.133921    0.098568    0.302048
C                 2.190849    0.125671    2.176111
N                 0.293075    2.211664   -0.469804
N                 0.139934    0.127350   -2.015507
C                -3.109919    0.258640   -0.594113
C                 0.474923    2.467485   -1.816313
N                 0.042157   -2.062898   -0.585740
C                -4.423385   -0.160550   -0.384300
H                -5.166715   -0.013867   -1.155710
C                -2.472138   -0.402180    1.523368
N                 2.143079    0.129270    0.815246
C                 0.342415    1.325992   -2.675345
C                 0.332258    3.257197    0.375407
C                -0.233482   -2.217232   -1.926857
C                -4.738585   -0.745567    0.831051
H                -5.744876   -1.096082    1.024424
C                -0.083636   -1.025565   -2.731247
C                 0.750055    3.766295   -2.269729
H                 0.910464    3.944464   -3.323794
C                 0.126650    0.200727   -4.792577
H                 0.126761    0.224922   -5.874821
C                 4.560638    0.477579    2.147617
H                 5.501036    0.623276    2.664660
C                 3.381083    0.305810    2.866095
H                 3.396388    0.317082    3.946110
C                -0.613131   -3.455108   -2.458173
H                -0.865001   -3.537840   -3.505862
C                 0.060470   -3.178906    0.163200
C                -0.103714   -1.004832   -4.114165
H                -0.270985   -1.914192   -4.674708
C                 0.353810    1.366819   -4.063132
H                 0.520155    2.302540   -4.579767
C                 3.287112    0.272567    0.143900
C                -0.296436   -4.433938   -0.295154
H                -0.265513   -5.284600    0.371283
C                -3.754530   -0.846626    1.810585
H                -3.987165   -1.270940    2.776543
C                -0.669499   -4.563270   -1.636854
H                -0.971105   -5.527159   -2.028293
C                 4.522460    0.450802    0.762491
H                 5.416113    0.562769    0.164399
C                 0.588565    4.556642   -0.005399
H                 0.604616    5.348435    0.730388
C                 0.816417    4.807346   -1.369355
H                 1.031026    5.814264   -1.706081
59
Cl 172
Fe                 0.079680    0.096589   -0.023708
N                -0.171552   -0.152808    2.040793
C                 0.905391   -0.100695    2.845001
C                 0.776948   -0.276795    4.218164
C                -0.488987   -0.515670    4.745259
C                -1.592035   -0.571077    3.902128
C                -1.397522   -0.382505    2.535293
H                -2.579396   -0.740553    4.306449
H                -0.613461   -0.656947    5.811596
H                 1.638697   -0.242724    4.868479
Cl                -0.065085    2.934689    2.072436
Cl                -2.778097    1.045627   -2.087153
Cl                 0.568463   -3.091863    1.816484
Cl                 3.227346    0.122524   -1.614183
N                -2.148103    0.096451    0.310820
C                 2.188831    0.108916    2.157031
N                 0.260024    2.204748   -0.457854
N                 0.139216    0.123330   -2.015245
C                -3.127910    0.255926   -0.581418
C                 0.453384    2.466029   -1.802550
N                 0.038698   -2.074492   -0.594612
C                -4.448514   -0.128430   -0.351016
H                -5.194905    0.016834   -1.119717
C                -2.485852   -0.372412    1.544960
N                 2.133645    0.094483    0.796351
C                 0.342311    1.326967   -2.666727
C                 0.277605    3.249948    0.389136
C                -0.198328   -2.227911   -1.942678
C                -4.766069   -0.678397    0.879857
H                -5.778386   -1.000930    1.089889
C                -0.049434   -1.030253   -2.739591
C                 0.719797    3.769162   -2.250135
H                 0.889303    3.951644   -3.302029
C                 0.185272    0.206713   -4.791970
H                 0.207398    0.234503   -5.873900
C                 4.561238    0.441362    2.112047
H                 5.505274    0.587698    2.622223
C                 3.383946    0.289595    2.838535
H                 3.404803    0.316566    3.918151
C                -0.540997   -3.469763   -2.489069
H                -0.762202   -3.552754   -3.543547
C                 0.049485   -3.192213    0.151673
C                -0.039379   -1.005447   -4.121908
H                -0.179138   -1.915194   -4.689197
C                 0.380449    1.372526   -4.054607
H                 0.545989    2.311873   -4.564766
C                 3.276313    0.213792    0.117732
C                -0.271290   -4.451718   -0.321629
H                -0.248182   -5.303766    0.343331
C                -3.775317   -0.781884    1.852190
H                -4.009150   -1.180436    2.828728
C                -0.600200   -4.582610   -1.674107
H                -0.872336   -5.550169   -2.077887
C                 4.516049    0.391510    0.727851
H                 5.407919    0.484351    0.123876
C                 0.524155    4.552660    0.013397
H                 0.522379    5.343211    0.750679
C                 0.765201    4.808868   -1.347469
H                 0.972670    5.818736   -1.679804
59
Cl 173
Fe                 0.057711    0.085419   -0.025851
N                -0.179655   -0.150426    2.041061
C                 0.905199   -0.102881    2.834840
C                 0.787787   -0.266008    4.210804
C                -0.475667   -0.485097    4.751639
C                -1.587535   -0.531615    3.919434
C                -1.404477   -0.356201    2.549551
H                -2.572546   -0.685410    4.335144
H                -0.591869   -0.617160    5.820088
H                 1.655858   -0.237192    4.852843
Cl                -0.168197    2.925464    2.078223
Cl                -2.792654    0.999333   -2.094929
Cl                 0.491594   -3.102679    1.824031
Cl                 3.207514    0.004942   -1.640852
N                -2.165795    0.099492    0.323440
C                 2.185332    0.086405    2.134807
N                 0.215235    2.196660   -0.446738
N                 0.136675    0.117372   -2.015777
C                -3.149954    0.265971   -0.562798
C                 0.424363    2.463290   -1.789222
N                 0.041452   -2.088891   -0.605393
C                -4.479121   -0.071155   -0.309360
H                -5.228764    0.077964   -1.074113
C                -2.503147   -0.333028    1.570977
N                 2.121094    0.052684    0.774701
C                 0.340270    1.326615   -2.657975
C                 0.202748    3.242201    0.400809
C                -0.151073   -2.241922   -1.959690
C                -4.799895   -0.580365    0.937955
H                -5.819616   -0.864369    1.167022
C                -0.009197   -1.036703   -2.748514
C                 0.680859    3.771218   -2.230481
H                 0.864147    3.958012   -3.279295
C                 0.251724    0.212277   -4.790526
H                 0.298964    0.244008   -5.871547
C                 4.560903    0.392293    2.071045
H                 5.509405    0.537354    2.573229
C                 3.386340    0.265337    2.806499
H                 3.413942    0.309500    3.885363
C                -0.446126   -3.488747   -2.521453
H                -0.631330   -3.572933   -3.582659
C                 0.047690   -3.208046    0.138120
C                 0.035052   -1.007371   -4.129162
H                -0.071581   -1.917375   -4.702985
C                 0.409654    1.377278   -4.045640
H                 0.573395    2.320581   -4.548905
C                 3.261995    0.141618    0.088172
C                -0.227380   -4.473170   -0.350001
H                -0.210970   -5.326439    0.313579
C                -3.801539   -0.693923    1.901190
H                -4.037920   -1.061443    2.889196
C                -0.504648   -4.606644   -1.712943
H                -0.739264   -5.578746   -2.129151
C                 4.507137    0.316117    0.688437
H                 5.396816    0.384846    0.078067
C                 0.437511    4.548338    0.030246
H                 0.411109    5.338067    0.767921
C                 0.698462    4.809859   -1.326371
H                 0.898034    5.822841   -1.654037
59
Cl 174
Fe                 0.044325    0.071778   -0.028005
N                -0.185023   -0.147272    2.041444
C                 0.904100   -0.104021    2.829448
C                 0.792897   -0.262134    4.206653
C                -0.468914   -0.471238    4.754727
C                -1.585605   -0.511435    3.928559
C                -1.409179   -0.340571    2.557374
H                -2.568843   -0.658472    4.350590
H                -0.580388   -0.600485    5.824023
H                 1.664478   -0.237707    4.844053
Cl                -0.215603    2.920030    2.082248
Cl                -2.800058    0.955345   -2.105569
Cl                 0.449204   -3.108728    1.825124
Cl                 3.199283   -0.053961   -1.653230
N                -2.176057    0.095755    0.328680
C                 2.182384    0.075045    2.123299
N                 0.192799    2.190654   -0.440619
N                 0.139560    0.112991   -2.016316
C                -3.161949    0.262920   -0.555627
C                 0.410281    2.460740   -1.780844
N                 0.041954   -2.097601   -0.612807
C                -4.495753   -0.043814   -0.288635
H                -5.246682    0.104579   -1.052248
C                -2.513531   -0.310060    1.585243
N                 2.113987    0.030239    0.763592
C                 0.340194    1.325238   -2.653316
C                 0.167309    3.235651    0.407355
C                -0.125640   -2.249633   -1.970800
C                -4.818959   -0.522238    0.970104
H                -5.842785   -0.780779    1.210725
C                 0.012318   -1.040925   -2.753967
C                 0.662501    3.770366   -2.219134
H                 0.852759    3.959354   -3.266260
C                 0.280675    0.216505   -4.789909
H                 0.337410    0.252034   -5.870345
C                 4.558972    0.371267    2.051412
H                 5.509204    0.517631    2.549930
C                 3.385676    0.255522    2.790582
H                 3.415966    0.309532    3.868906
C                -0.393604   -3.499534   -2.539901
H                -0.558601   -3.584443   -3.604373
C                 0.046999   -3.218048    0.129026
C                 0.069671   -1.006644   -4.134197
H                -0.023131   -1.915671   -4.711886
C                 0.421602    1.380793   -4.039793
H                 0.581918    2.326694   -4.539130
C                 3.254201    0.105581    0.073989
C                -0.201585   -4.485560   -0.366445
H                -0.187708   -5.339749    0.295995
C                -3.817027   -0.638751    1.929150
H                -4.055752   -0.982732    2.924981
C                -0.450764   -4.619844   -1.734960
H                -0.663913   -5.594191   -2.157409
C                 4.501441    0.280975    0.669912
H                 5.390038    0.338904    0.056861
C                 0.397433    4.543754    0.039528
H                 0.360536    5.332477    0.777828
C                 0.667364    4.808451   -1.314158
H                 0.863667    5.822853   -1.639394
59
Cl 175
Fe                 0.033440    0.059270   -0.029676
N                -0.188497   -0.142778    2.042070
C                 0.903884   -0.101276    2.825416
C                 0.797212   -0.250971    4.204085
C                -0.463468   -0.449181    4.758373
C                -1.583812   -0.487057    3.936875
C                -1.412098   -0.325140    2.564143
H                -2.565908   -0.626105    4.364137
H                -0.571441   -0.571978    5.828787
H                 1.671428   -0.228610    4.837911
Cl                -0.256602    2.917262    2.086364
Cl                -2.807062    0.911391   -2.115106
Cl                 0.409029   -3.112569    1.824543
Cl                 3.192511   -0.111005   -1.662793
N                -2.183836    0.089817    0.332664
C                 2.180784    0.066367    2.113843
N                 0.174400    2.186966   -0.434380
N                 0.143310    0.111247   -2.016274
C                -3.171110    0.252821   -0.550974
C                 0.400388    2.460210   -1.772073
N                 0.039488   -2.103000   -0.619741
C                -4.507250   -0.033872   -0.273946
H                -5.259412    0.110403   -1.037127
C                -2.520349   -0.294057    1.596406
N                 2.108715    0.009403    0.754632
C                 0.341632    1.325944   -2.648404
C                 0.138028    3.231273    0.413951
C                -0.107242   -2.253405   -1.980800
C                -4.830850   -0.487919    0.993686
H                -5.856698   -0.730028    1.242640
C                 0.029102   -1.042035   -2.758533
C                 0.650678    3.770867   -2.207557
H                 0.848074    3.961642   -3.252980
C                 0.303697    0.223297   -4.788758
H                 0.367516    0.262818   -5.868648
C                 4.558546    0.351208    2.034401
H                 5.510463    0.498419    2.529440
C                 3.386241    0.248106    2.776932
H                 3.418969    0.312697    3.854587
C                -0.354329   -3.505351   -2.555655
H                -0.502477   -3.590307   -3.622609
C                 0.041771   -3.224643    0.120676
C                 0.096192   -1.002533   -4.138560
H                 0.012779   -1.910175   -4.719835
C                 0.432192    1.386557   -4.033506
H                 0.589908    2.334753   -4.529172
C                 3.248307    0.070544    0.062368
C                -0.186111   -4.493370   -0.380718
H                -0.175361   -5.348526    0.280516
C                -3.826312   -0.602101    1.950202
H                -4.065438   -0.928053    2.951944
C                -0.411919   -4.627499   -1.753742
H                -0.608419   -5.603171   -2.181169
C                 4.497593    0.246227    0.654186
H                 5.385256    0.292635    0.038809
C                 0.365803    4.541011    0.048825
H                 0.320135    5.328694    0.787745
C                 0.644868    4.808421   -1.301748
H                 0.839716    5.823859   -1.624611
59
Cl 176
Fe                 0.026743    0.061072   -0.029667
N                -0.177775   -0.131962    2.044085
C                 0.922274   -0.088076    2.816583
C                 0.824181   -0.192828    4.200680
C                -0.434606   -0.349226    4.771097
C                -1.562628   -0.392934    3.959951
C                -1.400373   -0.275940    2.582118
H                -2.543051   -0.501516    4.399628
H                -0.535676   -0.436100    5.845693
H                 1.703732   -0.168075    4.826947
Cl                -0.486935    2.913384    2.074018
Cl                -2.813104    0.800071   -2.134072
Cl                 0.319499   -3.116914    1.815940
Cl                 3.179636   -0.338077   -1.682060
N                -2.185711    0.078686    0.344556
C                 2.198117    0.023742    2.091008
N                 0.091273    2.191962   -0.422949
N                 0.160136    0.120562   -2.014825
C                -3.176898    0.222879   -0.537929
C                 0.356721    2.474829   -1.753284
N                 0.037264   -2.103606   -0.637117
C                -4.515896   -0.025099   -0.238571
H                -5.271807    0.102175   -1.001067
C                -2.517203   -0.252393    1.624243
N                 2.113133   -0.072224    0.734325
C                 0.356823    1.343327   -2.633105
C                -0.018463    3.235472    0.421341
C                -0.065072   -2.247159   -2.000823
C                -4.836956   -0.420645    1.049177
H                -5.865228   -0.630936    1.316395
C                 0.082252   -1.027862   -2.767480
C                 0.587089    3.793689   -2.177227
H                 0.819305    3.992157   -3.214082
C                 0.414147    0.252308   -4.779413
H                 0.516838    0.297944   -5.856080
C                 4.583581    0.224333    1.986465
H                 5.543727    0.355645    2.469951
C                 3.414131    0.186832    2.739773
H                 3.457956    0.285674    3.814415
C                -0.277891   -3.497524   -2.590780
H                -0.389674   -3.578128   -3.662452
C                 0.023207   -3.227007    0.098499
C                 0.197027   -0.981016   -4.142536
H                 0.143269   -1.886088   -4.731148
C                 0.497509    1.411580   -4.015750
H                 0.657676    2.364710   -4.501013
C                 3.249538   -0.081475    0.033824
C                -0.172595   -4.496352   -0.416859
H                -0.177380   -5.354558    0.240488
C                -3.826032   -0.519751    2.000388
H                -4.062665   -0.803416    3.015442
C                -0.348180   -4.625369   -1.796695
H                -0.518058   -5.600821   -2.235890
C                 4.508690    0.070193    0.611633
H                 5.393091    0.059617   -0.010078
C                 0.183358    4.551493    0.065264
H                 0.077308    5.337168    0.800098
C                 0.514272    4.828876   -1.272442
H                 0.692407    5.850114   -1.586570
59
Cl 177
Fe                 0.020054    0.044348   -0.031421
N                -0.180772   -0.129783    2.044989
C                 0.920525   -0.085730    2.815470
C                 0.824833   -0.186212    4.200104
C                -0.433238   -0.337793    4.773222
C                -1.562909   -0.380822    3.964205
C                -1.402966   -0.268781    2.585727
H                -2.542605   -0.485708    4.406383
H                -0.532645   -0.421431    5.848232
H                 1.705729   -0.162056    4.824521
Cl                -0.501681    2.907920    2.076998
Cl                -2.816280    0.765611   -2.140427
Cl                 0.302793   -3.120076    1.810354
Cl                 3.174653   -0.373899   -1.682312
N                -2.190291    0.070600    0.346133
C                 2.195174    0.022995    2.087572
N                 0.085970    2.185901   -0.418969
N                 0.163317    0.117771   -2.015461
C                -3.181855    0.211240   -0.536568
C                 0.356272    2.471654   -1.746503
N                 0.034908   -2.108354   -0.644113
C                -4.521999   -0.024038   -0.232392
H                -5.278270    0.099749   -0.995106
C                -2.521534   -0.245523    1.629747
N                 2.108713   -0.084233    0.731835
C                 0.358293    1.341485   -2.630494
C                -0.025046    3.227908    0.426461
C                -0.058253   -2.250163   -2.009625
C                -4.843564   -0.403026    1.060229
H                -5.872831   -0.602971    1.331514
C                 0.087467   -1.029741   -2.771776
C                 0.590412    3.790019   -2.167956
H                 0.826741    3.989711   -3.203587
C                 0.416940    0.256838   -4.780018
H                 0.519158    0.306510   -5.856535
C                 4.579794    0.230547    1.978865
H                 5.539996    0.369536    2.460091
C                 3.411285    0.195375    2.733734
H                 3.455660    0.303699    3.807451
C                -0.260852   -3.501873   -2.601636
H                -0.365413   -3.582241   -3.674095
C                 0.021197   -3.232905    0.090574
C                 0.202282   -0.977522   -4.147523
H                 0.149427   -1.880890   -4.738928
C                 0.498472    1.414927   -4.011639
H                 0.656327    2.369738   -4.494229
C                 3.244602   -0.097508    0.030476
C                -0.163848   -4.502202   -0.427221
H                -0.168192   -5.361265    0.228989
C                -3.831685   -0.499513    2.010643
H                -4.068830   -0.770832    3.028907
C                -0.329670   -4.630459   -1.809234
H                -0.491142   -5.606421   -2.250464
C                 4.503858    0.063639    0.605592
H                 5.387640    0.049893   -0.016943
C                 0.180972    4.544795    0.073397
H                 0.074021    5.329075    0.809602
C                 0.516792    4.824252   -1.261518
H                 0.698145    5.845653   -1.573261
59
Cl 178
Fe                 0.013720    0.027467   -0.033085
N                -0.183683   -0.127621    2.045564
C                 0.918598   -0.082336    2.814319
C                 0.824986   -0.178454    4.199449
C                -0.432380   -0.326603    4.774865
C                -1.563392   -0.370382    3.967624
C                -1.405447   -0.263110    2.588576
H                -2.542415   -0.472719    4.411890
H                -0.530358   -0.406976    5.850256
H                 1.707010   -0.153772    4.822274
Cl                -0.515536    2.903104    2.079598
Cl                -2.819389    0.734447   -2.145814
Cl                 0.288883   -3.122961    1.804999
Cl                 3.170171   -0.407945   -1.681760
N                -2.194550    0.062278    0.347264
C                 2.192106    0.024068    2.084347
N                 0.081877    2.180260   -0.415016
N                 0.166490    0.115193   -2.015839
C                -3.186453    0.199585   -0.535626
C                 0.357605    2.468534   -1.739509
N                 0.032236   -2.112646   -0.650407
C                -4.527428   -0.025213   -0.227499
H                -5.284056    0.095417   -0.990369
C                -2.525419   -0.241095    1.634114
N                 2.104445   -0.094578    0.729651
C                 0.360125    1.339519   -2.627831
C                -0.029537    3.220717    0.431575
C                -0.053140   -2.252702   -2.017778
C                -4.849231   -0.390233    1.069120
H                -5.879225   -0.581684    1.343739
C                 0.091258   -1.031562   -2.775571
C                 0.597259    3.785978   -2.158420
H                 0.838307    3.986584   -3.192725
C                 0.417107    0.261095   -4.780520
H                 0.517713    0.314793   -5.856981
C                 4.575770    0.239555    1.971680
H                 5.535880    0.386609    2.450692
C                 3.408124    0.206171    2.727973
H                 3.452857    0.323799    3.800712
C                -0.247249   -3.505716   -2.611398
H                -0.345755   -3.585802   -3.684499
C                 0.019027   -3.238395    0.083392
C                 0.204768   -0.973932   -4.152332
H                 0.151553   -1.875589   -4.746432
C                 0.498422    1.418177   -4.007414
H                 0.653951    2.374562   -4.487510
C                 3.239906   -0.111441    0.027627
C                -0.156974   -4.507388   -0.436426
H                -0.160666   -5.367285    0.218678
C                -3.836538   -0.484166    2.018888
H                -4.073961   -0.744981    3.039801
C                -0.314816   -4.634808   -1.820497
H                -0.469284   -5.611145   -2.263403
C                 4.499084    0.059839    0.600077
H                 5.382332    0.043299   -0.023159
C                 0.182398    4.538279    0.081657
H                 0.075273    5.321271    0.819222
C                 0.523866    4.819365   -1.250238
H                 0.709828    5.840690   -1.559501
59
Cl 179
Fe                 0.012089    0.025964   -0.033481
N                -0.182003   -0.105637    2.047115
C                 0.922016   -0.058242    2.813135
C                 0.832747   -0.157108    4.198316
C                -0.422534   -0.311003    4.776632
C                -1.555494   -0.358176    3.972172
C                -1.401857   -0.248211    2.592813
H                -2.532600   -0.466067    4.419302
H                -0.517529   -0.393747    5.852114
H                 1.716634   -0.130568    4.818459
Cl                -0.547539    2.908724    2.120792
Cl                -2.830143    0.722287   -2.144501
Cl                 0.288383   -3.106919    1.763742
Cl                 3.165223   -0.394026   -1.684771
N                -2.197029    0.066523    0.351528
C                 2.193101    0.054954    2.080203
N                 0.067357    2.212790   -0.379529
N                 0.168624    0.171627   -2.012375
C                -3.191631    0.198715   -0.529101
C                 0.348850    2.521201   -1.694359
N                 0.043226   -2.075565   -0.682114
C                -4.531790   -0.023631   -0.215695
H                -5.290608    0.092702   -0.977051
C                -2.524266   -0.229946    1.641029
N                 2.103378   -0.071721    0.726511
C                 0.350871    1.403718   -2.605330
C                -0.046190    3.239858    0.480793
C                -0.031673   -2.197060   -2.055460
C                -4.849971   -0.381085    1.083923
H                -5.879203   -0.570509    1.362762
C                 0.097709   -0.966565   -2.790842
C                 0.595488    3.840967   -2.094923
H                 0.843088    4.055230   -3.124772
C                 0.392136    0.362983   -4.776700
H                 0.479834    0.438376   -5.852973
C                 4.574393    0.290775    1.960626
H                 5.534274    0.449154    2.436484
C                 3.408896    0.250879    2.720042
H                 3.454854    0.374373    3.792094
C                -0.203610   -3.448085   -2.664463
H                -0.293921   -3.516566   -3.739237
C                 0.039236   -3.212070    0.037769
C                 0.197400   -0.880409   -4.170919
H                 0.144081   -1.772020   -4.780312
C                 0.473743    1.510505   -3.980460
H                 0.615554    2.476237   -4.445441
C                 3.237301   -0.083670    0.021809
C                -0.112988   -4.474995   -0.498824
H                -0.108329   -5.343605    0.144622
C                -3.834430   -0.470311    2.030958
H                -4.069077   -0.725250    3.053959
C                -0.258777   -4.586442   -1.888676
H                -0.395036   -5.559467   -2.344681
C                 4.496170    0.102518    0.590224
H                 5.378082    0.089994   -0.035013
C                 0.173378    4.563477    0.151037
H                 0.065565    5.335421    0.900109
C                 0.522340    4.862880   -1.171551
H                 0.714446    5.887674   -1.465189
59
Cl 180
Fe                 0.014132    0.025003   -0.033484
N                -0.161467   -0.113804    2.048573
C                 0.946566   -0.066570    2.808196
C                 0.864951   -0.167858    4.193907
C                -0.386771   -0.323504    4.779054
C                -1.524503   -0.368973    3.981036
C                -1.378609   -0.256251    2.601278
H                -2.499023   -0.477596    4.433683
H                -0.475512   -0.408588    5.854894
H                 1.752176   -0.141971    4.809259
Cl                -0.557578    2.901525    2.108819
Cl                -2.824492    0.708889   -2.130485
Cl                 0.286715   -3.115557    1.771949
Cl                 3.173406   -0.401277   -1.699760
N                -2.185565    0.059455    0.364467
C                 2.213497    0.048659    2.068482
N                 0.069142    2.202521   -0.387187
N                 0.181054    0.156950   -2.012651
C                -3.183474    0.193182   -0.512221
C                 0.355113    2.507800   -1.702926
N                 0.048005   -2.086868   -0.676296
C                -4.522816   -0.022996   -0.191814
H                -5.285003    0.094632   -0.949595
C                -2.506612   -0.234668    1.656028
N                 2.117131   -0.077710    0.715208
C                 0.363995    1.388314   -2.608886
C                -0.051182    3.232022    0.470012
C                -0.023806   -2.211742   -2.048373
C                -4.835637   -0.376731    1.110253
H                -5.864229   -0.561308    1.394636
C                 0.111503   -0.982526   -2.787883
C                 0.599251    3.828045   -2.105469
H                 0.850310    4.040383   -3.134940
C                 0.419550    0.340025   -4.776308
H                 0.514464    0.410894   -5.852277
C                 4.593815    0.288999    1.939258
H                 5.555442    0.449258    2.410939
C                 3.431602    0.246663    2.703383
H                 3.481765    0.369972    3.775255
C                -0.197630   -3.462684   -2.655658
H                -0.285461   -3.533046   -3.730467
C                 0.039626   -3.221365    0.045888
C                 0.219510   -0.902301   -4.166490
H                 0.169006   -1.795886   -4.773121
C                 0.495470    1.489345   -3.984827
H                 0.639660    2.453581   -4.452323
C                 3.248499   -0.088401    0.006383
C                -0.115192   -4.485540   -0.488537
H                -0.114531   -5.352648    0.156964
C                -3.815825   -0.469184    2.052480
H                -4.046501   -0.721977    3.076907
C                -0.258111   -4.599718   -1.877528
H                -0.396152   -5.573251   -2.331899
C                 4.509607    0.100250    0.569424
H                 5.388746    0.088926   -0.059738
C                 0.165159    4.554883    0.137553
H                 0.051471    5.328714    0.883789
C                 0.518878    4.851733   -1.185332
H                 0.708786    5.876393   -1.480862
59
Br 140
Fe                 0.593148    0.198795   -0.101928
N                 0.349370   -0.065690    1.886983
C                -0.851800   -0.231191    2.505639
C                -0.935903   -0.498411    3.852866
C                 0.252636   -0.536949    4.619700
C                 1.469758   -0.339204    4.004033
C                 1.528613   -0.139941    2.613627
H                 2.384784   -0.377395    4.580198
H                 0.202168   -0.714532    5.686759
H                -1.901664   -0.616292    4.325215
C                -1.375888   -0.972099   -2.086268
Br                 1.327877   -3.239046    1.629888
Br                 3.263838   -0.342482   -2.215190
Br                 2.054340    3.140561    1.169451
Br                -2.551202    2.621992   -1.393504
N                 2.537233   -0.108255    0.458984
C                -2.018804    0.016170    1.661959
N                -0.384679   -1.974566   -0.175523
N                -0.488228    0.013667   -1.896490
C                 3.620416   -0.206208   -0.341195
C                -1.472264   -1.940169   -0.987239
N                 1.017337    2.029840   -1.165447
C                 4.911614   -0.242492    0.113244
H                 5.740710   -0.324416   -0.575202
C                 2.725169   -0.118368    1.843696
N                -1.774893    0.798629    0.579049
C                -0.317036   -2.952378    0.722764
C                 0.674739    2.005763   -2.482670
C                 5.112559   -0.185923    1.517656
H                 6.120316   -0.197542    1.914658
C                -0.222477    0.904681   -2.871552
C                -2.561141   -2.782786   -0.816304
H                -3.426023   -2.698519   -1.459675
C                -1.791066   -0.191797   -4.309493
H                -2.302566   -0.273825   -5.260421
C                -4.352204   -0.103043    1.142378
H                -5.349175   -0.483999    1.328472
C                -3.291472   -0.470472    1.957966
H                -3.437041   -1.134147    2.799441
C                 1.103785    2.992015   -3.356813
H                 0.839343    2.955255   -4.403675
C                 1.719062    3.063112   -0.698329
C                -0.847140    0.810467   -4.111590
H                -0.632022    1.520033   -4.897541
C                -2.074751   -1.088350   -3.284758
H                -2.791684   -1.885067   -3.426408
C                -2.825403    1.227963   -0.112094
C                 2.180989    4.094958   -1.510841
H                 2.748798    4.912058   -1.088297
C                 4.031342   -0.140392    2.365565
H                 4.178297   -0.119659    3.437021
C                 1.879330    4.039480   -2.864574
H                 2.229278    4.818958   -3.530167
C                -4.130804    0.796944    0.101761
H                -4.941342    1.165279   -0.511688
C                -1.364755   -3.839960    0.972505
H                -1.263058   -4.603839    1.730834
C                -2.517854   -3.723679    0.209004
H                -3.358968   -4.381845    0.388959
59
Br 141
Fe                 0.575410    0.200765   -0.096724
N                 0.350401   -0.066863    1.893894
C                -0.849270   -0.234383    2.515258
C                -0.929598   -0.501799    3.862727
C                 0.261024   -0.538306    4.626134
C                 1.476583   -0.338809    4.006870
C                 1.531063   -0.139384    2.616786
H                 2.393209   -0.375580    4.580609
H                 0.213844   -0.715860    5.693333
H                -1.893764   -0.621697    4.337855
C                -1.373789   -0.973968   -2.094885
Br                 1.310362   -3.236791    1.637799
Br                 3.251423   -0.342226   -2.218415
Br                 2.036968    3.143509    1.176244
Br                -2.548075    2.607071   -1.393204
N                 2.528781   -0.106099    0.457945
C                -2.016486    0.011742    1.672519
N                -0.393583   -1.972441   -0.176011
N                -0.487610    0.012482   -1.901708
C                 3.609537   -0.201218   -0.345501
C                -1.476707   -1.939618   -0.994137
N                 1.010998    2.030128   -1.162802
C                 4.903077   -0.233129    0.104058
H                 5.729350   -0.313003   -0.588030
C                 2.723988   -0.115481    1.841240
N                -1.770759    0.785855    0.582872
C                -0.330596   -2.949274    0.723834
C                 0.677312    2.004378   -2.482361
C                 5.110130   -0.175465    1.506871
H                 6.119506   -0.183672    1.899833
C                -0.216360    0.902264   -2.876118
C                -2.566778   -2.781390   -0.827140
H                -3.428117   -2.698282   -1.475448
C                -1.774963   -0.198045   -4.322032
H                -2.280187   -0.282138   -5.276134
C                -4.351207   -0.101497    1.157101
H                -5.349344   -0.477459    1.346973
C                -3.290735   -0.467750    1.973203
H                -3.437675   -1.124989    2.819461
C                 1.112045    2.989267   -3.355201
H                 0.854266    2.950928   -4.403690
C                 1.711093    3.063335   -0.693200
C                -0.832949    0.805348   -4.119936
H                -0.613202    1.513475   -4.905893
C                -2.064961   -1.092922   -3.297566
H                -2.780605   -1.890244   -3.442345
C                -2.821768    1.217365   -0.107737
C                 2.178840    4.093724   -1.504340
H                 2.745086    4.910705   -1.079484
C                 4.031751   -0.133463    2.358652
H                 4.182005   -0.112031    3.429649
C                 1.885111    4.036996   -2.859716
H                 2.239653    4.815362   -3.524179
C                -4.128007    0.792439    0.111458
H                -4.938428    1.161539   -0.501667
C                -1.380054   -3.835814    0.969821
H                -1.282493   -4.598583    1.729811
C                -2.529372   -3.720048    0.200550
H                -3.371837   -4.377266    0.377640
59
Br 142
Fe                 0.557766    0.203147   -0.091501
N                 0.351241   -0.067628    1.900670
C                -0.846960   -0.236683    2.524842
C                -0.923432   -0.504038    3.872635
C                 0.269251   -0.538705    4.632541
C                 1.483287   -0.337945    4.009554
C                 1.533342   -0.138650    2.619806
H                 2.401547   -0.373489    4.580784
H                 0.225371   -0.716020    5.699902
H                -1.885983   -0.625674    4.350621
C                -1.370412   -0.976211   -2.103663
Br                 1.293407   -3.234650    1.646171
Br                 3.237085   -0.344043   -2.221578
Br                 2.019772    3.146350    1.183150
Br                -2.546019    2.591685   -1.393787
N                 2.520087   -0.104723    0.456846
C                -2.014517    0.008163    1.683200
N                -0.401477   -1.970523   -0.176523
N                -0.486048    0.011204   -1.906971
C                 3.598075   -0.197940   -0.350091
C                -1.479972   -1.939373   -1.001191
N                 1.004802    2.030824   -1.160107
C                 4.893998   -0.226126    0.094275
H                 5.717253   -0.304725   -0.601562
C                 2.722643   -0.113032    1.838623
N                -1.767372    0.773838    0.586741
C                -0.343371   -2.946235    0.725028
C                 0.679836    2.003563   -2.481878
C                 5.107373   -0.166946    1.495432
H                 6.118415   -0.172205    1.884156
C                -0.209724    0.900027   -2.880595
C                -2.571297   -2.780227   -0.838197
H                -3.428969   -2.698316   -1.491551
C                -1.757626   -0.204748   -4.334651
H                -2.256398   -0.291083   -5.291947
C                -4.350619   -0.099528    1.172253
H                -5.349817   -0.470554    1.366134
C                -3.290227   -0.464270    1.988767
H                -3.438304   -1.114888    2.839912
C                 1.119561    2.987593   -3.353167
H                 0.868303    2.947867   -4.403208
C                 1.702851    3.064146   -0.687845
C                -0.818066    0.800226   -4.128180
H                -0.593959    1.507093   -4.914026
C                -2.053658   -1.098117   -3.310576
H                -2.767661   -1.896329   -3.458575
C                -2.819004    1.206987   -0.103470
C                 2.175690    4.093589   -1.497335
H                 2.740017    4.910620   -1.070037
C                 4.032057   -0.127516    2.351321
H                 4.185866   -0.105138    3.421808
C                 1.889623    4.035876   -2.854262
H                 2.248168    4.813542   -3.517396
C                -4.125934    0.788031    0.121277
H                -4.936366    1.157529   -0.491573
C                -1.394642   -3.831637    0.967220
H                -1.301398   -4.593160    1.729003
C                -2.540020   -3.716473    0.191990
H                -3.383895   -4.372659    0.366178
59
Br 143
Fe                 0.539669    0.209289   -0.085274
N                 0.351184   -0.067190    1.907867
C                -0.845407   -0.237067    2.535141
C                -0.917685   -0.503723    3.883444
C                 0.277225   -0.536611    4.639520
C                 1.489722   -0.335724    4.012361
C                 1.535000   -0.137404    2.622877
H                 2.409831   -0.370411    4.580714
H                 0.236837   -0.713080    5.707143
H                -1.878495   -0.626725    4.364603
C                -1.362910   -0.979185   -2.112764
Br                 1.277302   -3.232478    1.657119
Br                 3.214400   -0.351543   -2.224941
Br                 2.004614    3.149745    1.190386
Br                -2.545901    2.574306   -1.396346
N                 2.509548   -0.105613    0.455511
C                -2.013416    0.005972    1.694594
N                -0.406593   -1.968566   -0.176382
N                -0.481870    0.010418   -1.911998
C                 3.583384   -0.199868   -0.356099
C                -1.479827   -1.939349   -1.008242
N                 0.998907    2.033964   -1.156976
C                 4.882066   -0.226805    0.081535
H                 5.701395   -0.306638   -0.618801
C                 2.720390   -0.112083    1.835504
N                -1.765252    0.762446    0.590741
C                -0.354438   -2.942639    0.727427
C                 0.682043    2.005332   -2.480742
C                 5.103143   -0.165103    1.480849
H                 6.116223   -0.169181    1.864266
C                -0.201214    0.898712   -2.884760
C                -2.572849   -2.778800   -0.849596
H                -3.426356   -2.698085   -1.508586
C                -1.734796   -0.213711   -4.348246
H                -2.225763   -0.303503   -5.309255
C                -4.350906   -0.097307    1.188302
H                -5.351015   -0.463472    1.386605
C                -3.290418   -0.459421    2.005479
H                -3.439360   -1.102612    2.862085
C                 1.124337    2.990074   -3.349922
H                 0.878994    2.949525   -4.401349
C                 1.693974    3.067893   -0.681787
C                -0.799745    0.794581   -4.136622
H                -0.571600    1.500257   -4.922347
C                -2.036592   -1.105604   -3.324607
H                -2.747498   -1.905902   -3.476251
C                -2.817699    1.196037   -0.099603
C                 2.169442    4.097908   -1.489070
H                 2.731007    4.915469   -1.059165
C                 4.031953   -0.125125    2.342087
H                 4.190570   -0.101224    3.411865
C                 1.889737    4.039965   -2.847271
H                 2.250189    4.818213   -3.508687
C                -4.125096    0.782809    0.131077
H                -4.935679    1.151749   -0.481889
C                -1.407994   -3.826391    0.965662
H                -1.319872   -4.586189    1.729781
C                -2.548829   -3.711965    0.183650
H                -3.394476   -4.366676    0.354782
59
Br 144
Fe                 0.514400    0.248252   -0.067453
N                 0.345769   -0.059053    1.920657
C                -0.847188   -0.228210    2.553699
C                -0.911200   -0.492836    3.903028
C                 0.288829   -0.523866    4.651087
C                 1.498540   -0.327005    4.015760
C                 1.534675   -0.132255    2.626068
H                 2.422622   -0.362972    4.577743
H                 0.255013   -0.697913    5.719330
H                -1.868622   -0.617301    4.390596
C                -1.328845   -0.986785   -2.121328
Br                 1.248224   -3.230563    1.698940
Br                 3.134005   -0.389199   -2.237063
Br                 1.996380    3.165507    1.203707
Br                -2.553822    2.542778   -1.407254
N                 2.483819   -0.112533    0.449186
C                -2.016197    0.009560    1.713864
N                -0.404007   -1.967431   -0.164863
N                -0.461236    0.012827   -1.910808
C                 3.542880   -0.225363   -0.377451
C                -1.463869   -1.940117   -1.012606
N                 0.992673    2.056944   -1.146927
C                 4.847491   -0.265070    0.041650
H                 5.655933   -0.360819   -0.669273
C                 2.712191   -0.116206    1.825776
N                -1.767870    0.752066    0.598828
C                -0.369220   -2.936373    0.744471
C                 0.684450    2.023209   -2.472468
C                 5.088364   -0.195479    1.437578
H                 6.106760   -0.207983    1.806549
C                -0.178005    0.902178   -2.883224
C                -2.562919   -2.774329   -0.865872
H                -3.406255   -2.694057   -1.537957
C                -1.668154   -0.240234   -4.368596
H                -2.138747   -0.342751   -5.338486
C                -4.354188   -0.098458    1.209843
H                -5.354366   -0.461555    1.413274
C                -3.293575   -0.449869    2.031211
H                -3.442540   -1.080917    2.896792
C                 1.118920    3.014641   -3.338167
H                 0.880182    2.973124   -4.391053
C                 1.679255    3.094855   -0.668045
C                -0.752460    0.783287   -4.144481
H                -0.520130    1.487810   -4.929874
C                -1.977174   -1.129527   -3.345449
H                -2.674239   -1.940369   -3.505147
C                -2.821776    1.178606   -0.095994
C                 2.145688    4.131527   -1.471667
H                 2.699048    4.953294   -1.039136
C                 4.030174   -0.139300    2.314476
H                 4.203666   -0.112121    3.382013
C                 1.868612    4.073497   -2.830465
H                 2.221339    4.857407   -3.489359
C                -4.128422    0.768070    0.141213
H                -4.939397    1.129620   -0.475605
C                -1.429404   -3.815148    0.972599
H                -1.355389   -4.570771    1.742368
C                -2.558212   -3.701142    0.173339
H                -3.408937   -4.351489    0.335822
59
Br 145
Fe                 0.487467    0.251013   -0.056224
N                 0.335660   -0.057729    1.930231
C                -0.854224   -0.204897    2.575065
C                -0.908455   -0.454046    3.928005
C                 0.297616   -0.490856    4.665759
C                 1.503775   -0.310396    4.018624
C                 1.529929   -0.129443    2.627191
H                 2.431981   -0.346671    4.573725
H                 0.271060   -0.653641    5.735981
H                -1.861981   -0.561551    4.426949
C                -1.310278   -1.011276   -2.137506
Br                 1.221498   -3.224190    1.737415
Br                 3.098184   -0.406911   -2.247723
Br                 1.969116    3.164866    1.221249
Br                -2.552088    2.529244   -1.421832
N                 2.463364   -0.120568    0.443129
C                -2.027357    0.045989    1.745042
N                -0.413478   -1.981727   -0.160049
N                -0.458798   -0.000693   -1.912146
C                 3.516498   -0.238442   -0.390176
C                -1.447969   -1.976201   -1.038270
N                 0.976973    2.056254   -1.134730
C                 4.823917   -0.280850    0.020445
H                 5.627259   -0.380715   -0.695670
C                 2.701470   -0.121498    1.818037
N                -1.775957    0.755982    0.608516
C                -0.373454   -2.962815    0.735998
C                 0.678158    2.020642   -2.462029
C                 5.074712   -0.208609    1.414406
H                 6.095610   -0.223109    1.776378
C                -0.172116    0.892838   -2.880577
C                -2.520675   -2.851592   -0.938116
H                -3.345221   -2.792253   -1.635094
C                -1.627251   -0.263913   -4.388819
H                -2.082829   -0.370656   -5.365395
C                -4.378542    0.008032    1.289436
H                -5.386460   -0.313882    1.522057
C                -3.313664   -0.362253    2.096137
H                -3.467207   -0.967286    2.979249
C                 1.112385    3.015094   -3.324524
H                 0.881624    2.973008   -4.379102
C                 1.656767    3.096548   -0.651364
C                -0.727701    0.770188   -4.149576
H                -0.492240    1.478230   -4.930706
C                -1.937955   -1.159336   -3.372327
H                -2.620663   -1.979265   -3.545723
C                -2.830235    1.202002   -0.075630
C                 2.121886    4.136527   -1.451455
H                 2.669152    4.960477   -1.015348
C                 4.022684   -0.147366    2.298161
H                 4.203367   -0.118246    3.364462
C                 1.852182    4.078323   -2.811613
H                 2.203904    4.864809   -3.467974
C                -4.144665    0.842465    0.197296
H                -4.955141    1.219216   -0.410996
C                -1.408174   -3.882395    0.917350
H                -1.330471   -4.647892    1.676937
C                -2.514560   -3.796198    0.084694
H                -3.344852   -4.480686    0.208169
59
Br 146
Fe                 0.470775    0.253165   -0.049925
N                 0.336069   -0.054919    1.936938
C                -0.850972   -0.196747    2.588809
C                -0.898067   -0.438610    3.943474
C                 0.311754   -0.474174    4.674605
C                 1.515085   -0.299987    4.019567
C                 1.533742   -0.125748    2.627697
H                 2.446256   -0.335498    4.569735
H                 0.290854   -0.631249    5.745790
H                -1.848841   -0.542092    4.448514
C                -1.297459   -1.018633   -2.150522
Br                 1.183148   -3.220909    1.764821
Br                 3.076288   -0.419543   -2.255562
Br                 1.953653    3.165941    1.233236
Br                -2.562299    2.499456   -1.430323
N                 2.453891   -0.124057    0.438391
C                -2.027011    0.050379    1.762700
N                -0.427311   -1.983701   -0.157637
N                -0.451910   -0.004697   -1.916841
C                 3.502167   -0.244009   -0.400389
C                -1.447892   -1.982400   -1.051690
N                 0.970982    2.057983   -1.127721
C                 4.812246   -0.284941    0.003034
H                 5.611385   -0.386423   -0.717545
C                 2.700510   -0.122028    1.811288
N                -1.778739    0.745781    0.615580
C                -0.398138   -2.963082    0.740629
C                 0.680446    2.022299   -2.456808
C                 5.071314   -0.209298    1.394860
H                 6.094324   -0.222415    1.750902
C                -0.160750    0.890483   -2.882601
C                -2.519583   -2.860794   -0.966287
H                -3.333542   -2.805753   -1.675942
C                -1.593061   -0.274791   -4.406087
H                -2.037092   -0.384750   -5.387610
C                -4.380801    0.015385    1.319257
H                -5.388665   -0.299959    1.560940
C                -3.313258   -0.348343    2.125037
H                -3.464563   -0.941657    3.016428
C                 1.115460    3.019359   -3.315998
H                 0.890893    2.977454   -4.371885
C                 1.646061    3.099489   -0.640236
C                -0.702523    0.764843   -4.157106
H                -0.462760    1.473831   -4.936009
C                -1.910045   -1.170989   -3.392548
H                -2.586448   -1.994524   -3.573090
C                -2.835698    1.187662   -0.068439
C                 2.111425    4.142087   -1.436816
H                 2.654245    4.967058   -0.997110
C                 4.024189   -0.146623    2.284400
H                 4.210619   -0.114946    3.349645
C                 1.848130    4.085031   -2.798204
H                 2.199948    4.873708   -3.451880
C                -4.149464    0.835526    0.215603
H                -4.961781    1.207791   -0.392981
C                -1.433421   -3.884600    0.908502
H                -1.365546   -4.648273    1.670890
C                -2.527113   -3.802798    0.058897
H                -3.357566   -4.489061    0.171021
59
Br 147
Fe                 0.456200    0.251137   -0.045586
N                 0.337256   -0.051690    1.942787
C                -0.847306   -0.189198    2.600810
C                -0.888243   -0.423911    3.957084
C                 0.324646   -0.457643    4.682586
C                 1.525515   -0.289153    4.020585
C                 1.537641   -0.121398    2.628408
H                 2.459231   -0.323702    4.566489
H                 0.308680   -0.609172    5.754640
H                -1.836642   -0.524001    4.467279
C                -1.288236   -1.023179   -2.162696
Br                 1.150020   -3.216597    1.785146
Br                 3.059515   -0.433603   -2.261314
Br                 1.938913    3.165266    1.244109
Br                -2.573565    2.469767   -1.438451
N                 2.446316   -0.127725    0.434815
C                -2.026014    0.052723    1.777914
N                -0.440228   -1.983381   -0.157195
N                -0.446421   -0.007499   -1.922382
C                 3.490699   -0.249833   -0.408268
C                -1.449586   -1.985460   -1.063928
N                 0.966205    2.057751   -1.121901
C                 4.803040   -0.288500   -0.010822
H                 5.598644   -0.391646   -0.735070
C                 2.700296   -0.121692    1.805820
N                -1.781333    0.735136    0.621477
C                -0.420155   -2.961072    0.743271
C                 0.683369    2.023061   -2.452684
C                 5.069057   -0.208533    1.378961
H                 6.093804   -0.219687    1.730059
C                -0.150945    0.889001   -2.885449
C                -2.521013   -2.865185   -0.989315
H                -3.326404   -2.813390   -1.708927
C                -1.565995   -0.281318   -4.421188
H                -2.000907   -0.393112   -5.406578
C                -4.381605    0.015062    1.343508
H                -5.388833   -0.296704    1.592384
C                -3.311554   -0.340076    2.149427
H                -3.460151   -0.923100    3.048016
C                 1.120049    3.022331   -3.308527
H                 0.900925    2.981061   -4.365559
C                 1.637388    3.099892   -0.630343
C                -0.681691    0.761783   -4.164346
H                -0.437781    1.471454   -4.941317
C                -1.889032   -1.178071   -3.410233
H                -2.561364   -2.003621   -3.596496
C                -2.841123    1.171188   -0.063038
C                 2.104213    4.144632   -1.423383
H                 2.643421    4.969986   -0.979979
C                 4.025937   -0.144209    2.273166
H                 4.217059   -0.109173    3.337473
C                 1.847262    4.089282   -2.785964
H                 2.200110    4.879782   -3.436877
C                -4.153663    0.822893    0.229870
H                -4.968036    1.189323   -0.379495
C                -1.456397   -3.883296    0.900887
H                -1.396772   -4.645232    1.665718
C                -2.539934   -3.804564    0.038154
H                -3.370942   -4.491490    0.141860
59
Br 148
Fe                 0.442485    0.247416   -0.042247
N                 0.338684   -0.047995    1.947988
C                -0.843737   -0.182729    2.611278
C                -0.879174   -0.411343    3.968922
C                 0.336273   -0.442850    4.689516
C                 1.534983   -0.278798    4.021416
C                 1.541292   -0.116560    2.629157
H                 2.470912   -0.312341    4.563583
H                 0.324711   -0.589681    5.762263
H                -1.825447   -0.509255    4.483508
C                -1.281021   -1.026219   -2.173966
Br                 1.121389   -3.211675    1.800935
Br                 3.045711   -0.448430   -2.265904
Br                 1.923425    3.164394    1.254200
Br                -2.584646    2.441329   -1.445881
N                 2.439707   -0.130902    0.431884
C                -2.024837    0.053453    1.791128
N                -0.451903   -1.981771   -0.157747
N                -0.441583   -0.009718   -1.928232
C                 3.480733   -0.255367   -0.414798
C                -1.451907   -1.986766   -1.074959
N                 0.961837    2.056680   -1.116872
C                 4.795101   -0.291335   -0.022552
H                 5.587592   -0.396301   -0.749949
C                 2.700305   -0.120323    1.801039
N                -1.783774    0.724358    0.626489
C                -0.439596   -2.957752    0.744915
C                 0.686775    2.023157   -2.449355
C                 5.067237   -0.206409    1.365209
H                 6.093487   -0.215285    1.711968
C                -0.142102    0.887901   -2.888685
C                -2.523469   -2.866917   -1.008516
H                -3.321698   -2.817785   -1.736253
C                -1.543666   -0.285390   -4.434519
H                -1.971211   -0.398158   -5.423016
C                -4.381882    0.011332    1.364169
H                -5.388288   -0.298162    1.619127
C                -3.309478   -0.335330    2.170280
H                -3.455328   -0.909419    3.075038
C                 1.126176    3.023982   -3.302033
H                 0.912525    2.983206   -4.360191
C                 1.629583    3.099175   -0.621389
C                -0.663851    0.759962   -4.171156
H                -0.416184    1.470246   -4.946374
C                -1.872306   -1.182622   -3.425878
H                -2.541971   -2.009239   -3.616864
C                -2.846331    1.154438   -0.058580
C                 2.099050    4.145405   -1.411059
H                 2.635090    4.970847   -0.964006
C                 4.027565   -0.140274    2.263408
H                 4.222710   -0.101448    3.326844
C                 1.848924    4.091585   -2.774884
H                 2.203775    4.883364   -3.423146
C                -4.157492    0.808600    0.241944
H                -4.973915    1.169326   -0.368068
C                -1.477017   -3.879910    0.894609
H                -1.424486   -4.640105    1.661700
C                -2.552200   -3.803497    0.021322
H                -3.384000   -4.490404    0.118639
59
Br 149
Fe                 0.429110    0.242638   -0.039572
N                 0.340324   -0.043867    1.952579
C                -0.840260   -0.177420    2.620388
C                -0.870658   -0.401311    3.979134
C                 0.346955   -0.430385    4.695330
C                 1.543764   -0.269438    4.021832
C                 1.544798   -0.111493    2.629738
H                 2.481634   -0.302063    4.560689
H                 0.339403   -0.573561    5.768590
H                -1.814984   -0.498332    4.497501
C                -1.275289   -1.028588   -2.184470
Br                 1.096162   -3.206497    1.813628
Br                 3.034534   -0.462033   -2.270120
Br                 1.905865    3.163732    1.263940
Br                -2.594627    2.415420   -1.451965
N                 2.433917   -0.133312    0.429159
C                -2.023481    0.052959    1.802691
N                -0.462495   -1.979537   -0.158946
N                -0.437558   -0.011706   -1.934069
C                 3.472017   -0.259806   -0.420614
C                -1.454646   -1.987123   -1.084932
N                 0.957135    2.055060   -1.112277
C                 4.788240   -0.292775   -0.032910
H                 5.577989   -0.399275   -0.763064
C                 2.700529   -0.118067    1.796490
N                -1.785839    0.713811    0.630884
C                -0.457114   -2.953628    0.746099
C                 0.690237    2.022572   -2.446499
C                 5.065801   -0.202919    1.352854
H                 6.093360   -0.209354    1.695779
C                -0.134214    0.886819   -2.892038
C                -2.526764   -2.866897   -1.024581
H                -3.318905   -2.819992   -1.759092
C                -1.524543   -0.288364   -4.446580
H                -1.945758   -0.401672   -5.437730
C                -4.381751    0.006064    1.381958
H                -5.387318   -0.301854    1.642066
C                -3.307249   -0.332937    2.188158
H                -3.450570   -0.899345    3.098138
C                 1.133527    3.024240   -3.296210
H                 0.925794    2.983631   -4.355549
C                 1.621656    3.097766   -0.612963
C                -0.648222    0.758584   -4.177567
H                -0.397078    1.469422   -4.951167
C                -1.858424   -1.186036   -3.440061
H                -2.526167   -2.013253   -3.635126
C                -2.850952    1.138485   -0.054623
C                 2.094969    4.144801   -1.399428
H                 2.628085    4.970168   -0.948763
C                 4.029112   -0.135171    2.254530
H                 4.227721   -0.092549    3.317167
C                 1.852491    4.092067   -2.764597
H                 2.210395    4.884526   -3.410345
C                -4.160735    0.794433    0.252462
H                -4.979073    1.150129   -0.357925
C                -1.496042   -3.874957    0.889821
H                -1.449852   -4.633241    1.659215
C                -2.564261   -3.800327    0.007890
H                -3.397163   -4.486555    0.100474
59
Br 150
Fe                 0.416056    0.237014   -0.037436
N                 0.342155   -0.038873    1.956639
C                -0.836761   -0.172107    2.628630
C                -0.862300   -0.392058    3.988340
C                 0.357249   -0.418753    4.700348
C                 1.552302   -0.260363    4.021748
C                 1.548310   -0.105963    2.629995
H                 2.491976   -0.292357    4.557486
H                 0.353530   -0.558890    5.774010
H                -1.804759   -0.488854    4.510192
C                -1.270501   -1.030784   -2.194632
Br                 1.072845   -3.200865    1.824718
Br                 3.025174   -0.474239   -2.274413
Br                 1.884867    3.163316    1.274035
Br                -2.604343    2.390947   -1.457578
N                 2.428832   -0.135221    0.426326
C                -2.022011    0.052346    1.813356
N                -0.472383   -1.977039   -0.160653
N                -0.434335   -0.013657   -1.939815
C                 3.464255   -0.263668   -0.426212
C                -1.457492   -1.987263   -1.094505
N                 0.951555    2.053079   -1.107674
C                 4.782201   -0.293896   -0.042582
H                 5.569450   -0.401867   -0.775216
C                 2.701003   -0.115229    1.791842
N                -1.787804    0.703748    0.634849
C                -0.473444   -2.949083    0.746941
C                 0.693479    2.021482   -2.443705
C                 5.064702   -0.199347    1.341206
H                 6.093424   -0.203641    1.680667
C                -0.127121    0.885681   -2.895334
C                -2.530166   -2.866503   -1.039254
H                -3.316711   -2.821781   -1.779894
C                -1.507325   -0.290728   -4.457943
H                -1.922736   -0.404279   -5.451513
C                -4.381426    0.000435    1.398397
H                -5.386123   -0.306241    1.663273
C                -3.304913   -0.331182    2.204595
H                -3.445778   -0.890439    3.119363
C                 1.141790    3.023455   -3.290454
H                 0.940693    2.982735   -4.351072
C                 1.612702    3.095971   -0.604381
C                -0.633996    0.757467   -4.183657
H                -0.379510    1.468902   -4.955632
C                -1.846189   -1.188945   -3.453545
H                -2.512313   -2.016561   -3.652451
C                -2.855415    1.123203   -0.051001
C                 2.090986    4.143295   -1.387596
H                 2.621138    4.968514   -0.933185
C                 4.030694   -0.129729    2.245999
H                 4.232407   -0.083386    3.307878
C                 1.857281    4.091216   -2.754254
H                 2.219254    4.883870   -3.397487
C                -4.163786    0.780620    0.262203
H                -4.984015    1.131562   -0.348386
C                -1.513905   -3.869346    0.885691
H                -1.473605   -4.625542    1.657471
C                -2.575794   -3.796549   -0.004001
H                -3.409815   -4.481938    0.084657
59
Br 151
Fe                 0.403761    0.230243   -0.036004
N                 0.344355   -0.032412    1.960044
C                -0.832944   -0.165699    2.636179
C                -0.853612   -0.382004    3.996804
C                 0.367766   -0.406560    4.704629
C                 1.561111   -0.250802    4.020955
C                 1.552138   -0.099566    2.629653
H                 2.502543   -0.282644    4.553587
H                 0.367850   -0.543973    5.778630
H                -1.794210   -0.478789    4.522063
C                -1.266358   -1.033160   -2.204821
Br                 1.050366   -3.194519    1.835113
Br                 3.017193   -0.485545   -2.279140
Br                 1.856561    3.163359    1.285615
Br                -2.614478    2.366774   -1.463732
N                 2.424607   -0.136893    0.423022
C                -2.020295    0.052493    1.823462
N                -0.481927   -1.974523   -0.162850
N                -0.431740   -0.015914   -1.945581
C                 3.457487   -0.267688   -0.432049
C                -1.460371   -1.987624   -1.104141
N                 0.944414    2.050675   -1.102721
C                 4.777026   -0.295952   -0.052141
H                 5.561924   -0.405735   -0.787025
C                 2.701956   -0.111900    1.786741
N                -1.789770    0.694398    0.638343
C                -0.489152   -2.944366    0.747453
C                 0.696551    2.019758   -2.440718
C                 5.064123   -0.196865    1.329695
H                 6.093894   -0.199734    1.665981
C                -0.120445    0.884211   -2.898601
C                -2.533364   -2.866517   -1.053600
H                -3.314465   -2.824147   -1.800119
C                -1.491182   -0.292732   -4.469045
H                -1.901084   -0.406198   -5.464911
C                -4.380887   -0.004757    1.414517
H                -5.384639   -0.310284    1.684238
C                -3.302262   -0.328856    2.220540
H                -3.440547   -0.880976    3.140016
C                 1.151220    3.021682   -3.284166
H                 0.958158    2.980572   -4.346272
C                 1.601087    3.094040   -0.594750
C                -0.620442    0.756389   -4.189591
H                -0.362586    1.468543   -4.959814
C                -1.834985   -1.191641   -3.466885
H                -2.499732   -2.019447   -3.669629
C                -2.859966    1.108410   -0.047750
C                 2.085631    4.141318   -1.374273
H                 2.612055    4.966562   -0.915597
C                 4.032613   -0.124478    2.237321
H                 4.237215   -0.074394    3.298455
C                 1.862854    4.089297   -2.742725
H                 2.230081    4.881789   -3.383172
C                -4.166846    0.767231    0.271663
H                -4.989069    1.113349   -0.338988
C                -1.530968   -3.863668    0.881634
H                -1.496287   -4.617621    1.655878
C                -2.586708   -3.793067   -0.015523
H                -3.421682   -4.477753    0.069500
59
Br 152
Fe                 0.392997    0.221630   -0.035538
N                 0.347128   -0.023879    1.962511
C                -0.828491   -0.157408    2.642971
C                -0.844138   -0.369939    4.004516
C                 0.379060   -0.392601    4.708056
C                 1.570640   -0.239965    4.019167
C                 1.556602   -0.091830    2.628351
H                 2.513857   -0.272234    4.548578
H                 0.383016   -0.527363    5.782366
H                -1.782811   -0.466684    4.533266
C                -1.262568   -1.035949   -2.215357
Br                 1.027869   -3.187229    1.845460
Br                 3.010575   -0.496803   -2.284591
Br                 1.816500    3.164201    1.299605
Br                -2.625670    2.341369   -1.471516
N                 2.421548   -0.138602    0.418871
C                -2.018221    0.053786    1.833067
N                -0.491357   -1.972241   -0.165607
N                -0.429292   -0.018907   -1.951586
C                 3.451986   -0.272607   -0.438512
C                -1.463233   -1.988478   -1.114207
N                 0.935123    2.047752   -1.097150
C                 4.772957   -0.300024   -0.061989
H                 5.555608   -0.412398   -0.798874
C                 2.703672   -0.108022    1.780850
N                -1.791913    0.685526    0.641124
C                -0.504673   -2.939689    0.747592
C                 0.699778    2.017163   -2.437366
C                 5.064344   -0.196295    1.317934
H                 6.095058   -0.198740    1.651325
C                -0.113609    0.882088   -2.901937
C                -2.536250   -2.867310   -1.068305
H                -3.311877   -2.827505   -1.820654
C                -1.475734   -0.294253   -4.480128
H                -1.880523   -0.407070   -5.478158
C                -4.380141   -0.009064    1.431160
H                -5.382828   -0.313242    1.706301
C                -3.299073   -0.325276    2.236640
H                -3.434447   -0.869819    3.161039
C                 1.162484    3.018796   -3.276823
H                 0.979697    2.976928   -4.340738
C                 1.585119    3.092228   -0.583273
C                -0.607003    0.755300   -4.195481
H                -0.345731    1.468450   -4.963677
C                -1.824573   -1.194067   -3.480433
H                -2.488400   -2.021654   -3.687125
C                -2.864890    1.093560   -0.045036
C                 2.077515    4.139254   -1.358241
H                 2.598622    4.964975   -0.894377
C                 4.035212   -0.119613    2.228101
H                 4.242568   -0.065542    3.288474
C                 1.869105    4.086425   -2.728945
H                 2.243065    4.878461   -3.366053
C                -4.170183    0.754071    0.281253
H                -4.994639    1.095060   -0.329265
C                -1.547596   -3.858280    0.877237
H                -1.518439   -4.609843    1.654025
C                -2.597075   -3.790336   -0.027440
H                -3.432788   -4.474565    0.053940
59
Br 153
Fe                 0.381287    0.213529   -0.034775
N                 0.348870   -0.016049    1.964607
C                -0.825051   -0.149834    2.649567
C                -0.835384   -0.358396    4.012100
C                 0.389576   -0.378828    4.711228
C                 1.579339   -0.229144    4.016961
C                 1.560060   -0.084294    2.626738
H                 2.524357   -0.261479    4.543104
H                 0.397530   -0.510707    5.785851
H                -1.772018   -0.455123    4.544504
C                -1.258584   -1.038460   -2.225762
Br                 1.007000   -3.180340    1.854543
Br                 3.004163   -0.507710   -2.290122
Br                 1.779883    3.165994    1.312502
Br                -2.638828    2.313732   -1.479746
N                 2.417945   -0.140121    0.414603
C                -2.017298    0.054306    1.842883
N                -0.499702   -1.970338   -0.169037
N                -0.426809   -0.021498   -1.957362
C                 3.446045   -0.277033   -0.444945
C                -1.465346   -1.989520   -1.124488
N                 0.926366    2.045464   -1.091531
C                 4.768420   -0.303245   -0.071567
H                 5.548967   -0.418017   -0.810310
C                 2.704576   -0.103905    1.774752
N                -1.795605    0.675273    0.643807
C                -0.518788   -2.935538    0.746860
C                 0.703248    2.014946   -2.433818
C                 5.063817   -0.194781    1.306394
H                 6.095407   -0.196512    1.637067
C                -0.107013    0.880615   -2.904867
C                -2.538198   -2.868499   -1.083136
H                -3.308606   -2.831124   -1.840952
C                -1.460927   -0.294803   -4.490684
H                -1.860910   -0.406687   -5.490758
C                -4.380849   -0.012824    1.449506
H                -5.382476   -0.314793    1.730854
C                -3.297058   -0.321544    2.253763
H                -3.429325   -0.857987    3.183313
C                 1.174751    3.015508   -3.269712
H                 1.002061    2.972582   -4.335289
C                 1.571066    3.090516   -0.572453
C                -0.594219    0.755155   -4.200818
H                -0.329894    1.469509   -4.966888
C                -1.814312   -1.195916   -3.493674
H                -2.477111   -2.023343   -3.704357
C                -2.871562    1.077574   -0.041937
C                 2.072207    4.136431   -1.343377
H                 2.589182    4.962135   -0.874878
C                 4.036877   -0.114086    2.218924
H                 4.246830   -0.055966    3.278533
C                 1.877628    4.082583   -2.716087
H                 2.259017    4.873470   -3.350213
C                -4.175224    0.740800    0.292150
H                -5.002087    1.076959   -0.317784
C                -1.562622   -3.853587    0.872081
H                -1.538715   -4.602874    1.651240
C                -2.606047   -3.788294   -0.039781
H                -3.442369   -4.472190    0.038070
59
Br 154
Fe                 0.369123    0.205630   -0.033867
N                 0.350122   -0.008249    1.966352
C                -0.822185   -0.141479    2.655973
C                -0.827049   -0.345594    4.019597
C                 0.399614   -0.364166    4.714198
C                 1.587604   -0.218227    4.014393
C                 1.563018   -0.077051    2.624831
H                 2.534427   -0.250871    4.537216
H                 0.411583   -0.492771    5.789159
H                -1.761582   -0.441654    4.555838
C                -1.253815   -1.041572   -2.236326
Br                 0.986629   -3.173638    1.863821
Br                 2.997688   -0.518441   -2.295838
Br                 1.747258    3.166810    1.324967
Br                -2.653246    2.284726   -1.489115
N                 2.414122   -0.142230    0.410199
C                -2.017035    0.055854    1.852853
N                -0.507187   -1.969142   -0.172773
N                -0.424354   -0.024148   -1.962912
C                 3.439864   -0.282028   -0.451459
C                -1.466299   -1.991583   -1.135251
N                 0.917804    2.043284   -1.085588
C                 4.763623   -0.307376   -0.081108
H                 5.542114   -0.424510   -0.821646
C                 2.705089   -0.100518    1.768431
N                -1.800260    0.665036    0.646157
C                -0.531914   -2.932229    0.745641
C                 0.705994    2.013210   -2.429719
C                 5.062889   -0.194528    1.294875
H                 6.095312   -0.195848    1.622941
C                -0.100765    0.879409   -2.907350
C                -2.538394   -2.871442   -1.099074
H                -3.303315   -2.836768   -1.862548
C                -1.445284   -0.295732   -4.501270
H                -1.840087   -0.406816   -5.503491
C                -4.382564   -0.013685    1.469657
H                -5.383185   -0.312239    1.758122
C                -3.295799   -0.315328    2.272057
H                -3.424852   -0.842840    3.207128
C                 1.185428    3.013070   -3.261996
H                 1.021984    2.969431   -4.329012
C                 1.557889    3.088634   -0.561582
C                -0.581406    0.755148   -4.205815
H                -0.314254    1.470905   -4.969627
C                -1.802799   -1.198565   -3.507211
H                -2.463858   -2.026295   -3.722211
C                -2.879342    1.061877   -0.038745
C                 2.066917    4.133765   -1.328481
H                 2.580274    4.959230   -0.855597
C                 4.038065   -0.109675    2.209674
H                 4.250554   -0.047663    3.268511
C                 1.884808    4.079504   -2.702886
H                 2.272906    4.869537   -3.334000
C                -4.181395    0.729282    0.304211
H                -5.010767    1.060884   -0.304804
C                -1.576136   -3.850389    0.865884
H                -1.557364   -4.597486    1.647280
C                -2.613093   -3.788312   -0.053553
H                -3.449582   -4.472450    0.020286
59
Br 155
Fe                 0.357389    0.196579   -0.033195
N                 0.351319   -0.000081    1.967434
C                -0.819384   -0.130469    2.662206
C                -0.818584   -0.328592    4.027131
C                 0.409886   -0.346322    4.716934
C                 1.596073   -0.206469    4.011186
C                 1.566034   -0.070241    2.622200
H                 2.544765   -0.240089    4.530495
H                 0.425936   -0.470525    5.792337
H                -1.750925   -0.422066    4.567640
C                -1.247523   -1.046478   -2.247653
Br                 0.965077   -3.166998    1.874877
Br                 2.990990   -0.529777   -2.302310
Br                 1.716385    3.164878    1.338792
Br                -2.668677    2.254131   -1.500854
N                 2.410421   -0.146131    0.405169
C                -2.017057    0.060571    1.863098
N                -0.514248   -1.969373   -0.176688
N                -0.421760   -0.027765   -1.968374
C                 3.433712   -0.289110   -0.458630
C                -1.465611   -1.995995   -1.147245
N                 0.908780    2.040394   -1.078585
C                 4.758809   -0.314517   -0.091306
H                 5.535201   -0.434180   -0.833640
C                 2.705631   -0.099025    1.761466
N                -1.805545    0.655947    0.647899
C                -0.544704   -2.930519    0.744035
C                 0.707341    2.011743   -2.424353
C                 5.061934   -0.197860    1.282747
H                 6.095171   -0.199546    1.608241
C                -0.094606    0.877810   -2.909269
C                -2.535697   -2.878290   -1.117920
H                -3.294145   -2.847145   -1.887958
C                -1.427118   -0.298167   -4.512553
H                -1.815747   -0.408708   -5.517249
C                -4.385061   -0.008348    1.492668
H                -5.384783   -0.301394    1.789754
C                -3.294944   -0.303306    2.292441
H                -3.420635   -0.820185    3.233852
C                 1.192556    3.012463   -3.252278
H                 1.037422    2.969098   -4.320551
C                 1.543544    3.086188   -0.549090
C                -0.567529    0.754525   -4.210613
H                -0.297637    1.472039   -4.971843
C                -1.788512   -1.203346   -3.521972
H                -2.446649   -2.032084   -3.742074
C                -2.887895    1.047534   -0.035705
C                 2.058179    4.132090   -1.311287
H                 2.567293    4.957481   -0.833707
C                 4.039292   -0.108190    2.199779
H                 4.254403   -0.042474    3.257814
C                 1.887247    4.078712   -2.687154
H                 2.280209    4.869193   -3.314690
C                -4.188444    0.721551    0.317811
H                -5.020421    1.048717   -0.290044
C                -1.588283   -3.850145    0.857769
H                -1.574772   -4.595123    1.641289
C                -2.617415   -3.792651   -0.070675
H                -3.453154   -4.478267   -0.002203
59
Br 156
Fe                 0.348718    0.183013   -0.033854
N                 0.353351    0.011222    1.966374
C                -0.815422   -0.111430    2.667675
C                -0.808661   -0.298701    4.034349
C                 0.422148   -0.317147    4.718862
C                 1.606179   -0.189811    4.006174
C                 1.570409   -0.062644    2.617188
H                 2.556952   -0.225824    4.521445
H                 0.442486   -0.433334    5.795070
H                -1.738624   -0.384987    4.580067
C                -1.238477   -1.054877   -2.260732
Br                 0.938473   -3.159111    1.891379
Br                 2.984161   -0.543780   -2.311337
Br                 1.682910    3.156140    1.358664
Br                -2.687399    2.218582   -1.518969
N                 2.407845   -0.154505    0.397894
C                -2.016757    0.072336    1.873084
N                -0.521699   -1.972237   -0.180675
N                -0.418429   -0.033893   -1.973843
C                 3.428466   -0.302337   -0.468148
C                -1.462466   -2.004900   -1.161848
N                 0.897996    2.035276   -1.068059
C                 4.754691   -0.330708   -0.103942
H                 5.528769   -0.454130   -0.848071
C                 2.707188   -0.101559    1.752461
N                -1.811718    0.649435    0.647616
C                -0.558582   -2.931474    0.742283
C                 0.706288    2.010443   -2.415349
C                 5.061846   -0.211105    1.268427
H                 6.095889   -0.215550    1.591332
C                -0.088024    0.875230   -2.909796
C                -2.528204   -2.892487   -1.142780
H                -3.277970   -2.866510   -1.921421
C                -1.404287   -0.302386   -4.525112
H                -1.785184   -0.412181   -5.532854
C                -4.387825    0.005711    1.519636
H                -5.386430   -0.279331    1.828043
C                -3.293328   -0.281042    2.315957
H                -3.414743   -0.783670    3.265556
C                 1.193369    3.015686   -3.236659
H                 1.045902    2.974872   -4.306124
C                 1.524375    3.082092   -0.530652
C                -0.551302    0.753337   -4.214699
H                -0.278910    1.473737   -4.972345
C                -1.769402   -1.211388   -3.539336
H                -2.422958   -2.041921   -3.766289
C                -2.897830    1.034043   -0.034428
C                 2.040287    4.132475   -1.285937
H                 2.542635    4.958366   -0.802103
C                 4.041769   -0.113790    2.187618
H                 4.259887   -0.044307    3.244740
C                 1.879769    4.082812   -2.663197
H                 2.274225    4.876776   -3.285385
C                -4.196790    0.717381    0.332564
H                -5.031864    1.038457   -0.274288
C                -1.599542   -3.855176    0.846203
H                -1.591997   -4.597959    1.631876
C                -2.617694   -3.805051   -0.094568
H                -3.450926   -4.494488   -0.034338
59
Br 157
Fe                 0.340990    0.167224   -0.034656
N                 0.356003    0.022577    1.964564
C                -0.810755   -0.089865    2.672682
C                -0.798064   -0.265067    4.041109
C                 0.435177   -0.285758    4.720192
C                 1.616954   -0.173320    4.000451
C                 1.575420   -0.056055    2.611436
H                 2.569800   -0.212656    4.511581
H                 0.459826   -0.393142    5.797208
H                -1.725628   -0.342146    4.592182
C                -1.228152   -1.065418   -2.274205
Br                 0.908925   -3.151816    1.910151
Br                 2.977394   -0.558680   -2.321012
Br                 1.649256    3.145830    1.380615
Br                -2.704824    2.183754   -1.538067
N                 2.405737   -0.164905    0.390033
C                -2.015683    0.087471    1.882692
N                -0.529476   -1.977160   -0.184587
N                -0.414621   -0.041796   -1.978987
C                 3.423639   -0.317234   -0.478339
C                -1.458339   -2.016381   -1.177301
N                 0.886358    2.028961   -1.055783
C                 4.750977   -0.348434   -0.117394
H                 5.522699   -0.475217   -0.863400
C                 2.709254   -0.106025    1.742869
N                -1.816880    0.644884    0.646744
C                -0.573530   -2.934327    0.740696
C                 0.704025    2.008627   -2.404548
C                 5.062220   -0.226116    1.253333
H                 6.097084   -0.233142    1.573562
C                -0.081417    0.871668   -2.909319
C                -2.519190   -2.909796   -1.169462
H                -3.259372   -2.889329   -1.957332
C                -1.379816   -0.307718   -4.537645
H                -1.752512   -0.416494   -5.548569
C                -4.389757    0.024646    1.546596
H                -5.387278   -0.251309    1.866554
C                -3.290954   -0.253904    2.339463
H                -3.408209   -0.741193    3.297489
C                 1.191066    3.019673   -3.218689
H                 1.051112    2.981899   -4.289288
C                 1.502976    3.077292   -0.510018
C                -0.534581    0.751558   -4.217918
H                -0.260305    1.475610   -4.971415
C                -1.748240   -1.221363   -3.557324
H                -2.396427   -2.054029   -3.791801
C                -2.906615    1.022533   -0.033797
C                 2.017806    4.133631   -1.257912
H                 2.512072    4.960516   -0.767506
C                 4.044832   -0.121341    2.174734
H                 4.266108   -0.047980    3.230882
C                 1.867298    4.088478   -2.636428
H                 2.261482    4.887094   -3.252816
C                -4.204079    0.716506    0.346901
H                -5.042090    1.031345   -0.259159
C                -1.611304   -3.862723    0.833705
H                -1.610327   -4.603186    1.621593
C                -2.617133   -3.820656   -0.120509
H                -3.447394   -4.514406   -0.069434
59
Br 158
Fe                 0.327960    0.158873   -0.032838
N                 0.356821    0.029703    1.965904
C                -0.808441   -0.077930    2.679124
C                -0.790004   -0.248321    4.048698
C                 0.444760   -0.270496    4.722743
C                 1.624866   -0.164730    3.997115
C                 1.577732   -0.051234    2.609161
H                 2.579493   -0.206386    4.504663
H                 0.473546   -0.374546    5.799961
H                -1.715390   -0.321914    4.603885
C                -1.220561   -1.072429   -2.284858
Br                 0.885386   -3.146426    1.923069
Br                 2.969096   -0.572128   -2.326520
Br                 1.625426    3.144563    1.393448
Br                -2.716216    2.158082   -1.547221
N                 2.401243   -0.170398    0.385672
C                -2.015455    0.095929    1.893495
N                -0.536494   -1.979761   -0.187883
N                -0.412116   -0.046639   -1.983271
C                 3.416449   -0.325140   -0.485009
C                -1.456059   -2.023803   -1.189428
N                 0.877605    2.025845   -1.048022
C                 4.745307   -0.354892   -0.127434
H                 5.514852   -0.483417   -0.875391
C                 2.709196   -0.105977    1.736174
N                -1.820699    0.638703    0.649381
C                -0.586385   -2.935384    0.739108
C                 0.703751    2.006955   -2.398050
C                 5.060547   -0.228269    1.241088
H                 6.096282   -0.234231    1.558511
C                -0.076213    0.869412   -2.909753
C                -2.513628   -2.921007   -1.189868
H                -3.246381   -2.904473   -1.984710
C                -1.360691   -0.311706   -4.547859
H                -1.726768   -0.420012   -5.561255
C                -4.391758    0.037746    1.569130
H                -5.388708   -0.230863    1.896993
C                -3.290449   -0.235516    2.359624
H                -3.405317   -0.711315    3.323684
C                 1.194224    3.019419   -3.208409
H                 1.061132    2.981935   -4.279893
C                 1.489293    3.074909   -0.497925
C                -0.521381    0.750234   -4.221168
H                -0.245349    1.476641   -4.971754
C                -1.731793   -1.228535   -3.571495
H                -2.375601   -2.063023   -3.811545
C                -2.913110    1.012780   -0.029970
C                 2.006918    4.132767   -1.241917
H                 2.496921    4.959932   -0.747719
C                 4.045401   -0.119917    2.164940
H                 4.269475   -0.042383    3.220145
C                 1.865144    4.088806   -2.621325
H                 2.261951    4.888521   -3.234598
C                -4.209324    0.715608    0.360376
H                -5.049233    1.027232   -0.244700
C                -1.622014   -3.866885    0.823907
H                -1.626285   -4.605712    1.613317
C                -2.618534   -3.830304   -0.140227
H                -3.446879   -4.526802   -0.095902
59
Br 159
Fe                 0.313507    0.152828   -0.030281
N                 0.356836    0.036052    1.968030
C                -0.807024   -0.067653    2.686057
C                -0.782695   -0.235038    4.056726
C                 0.453303   -0.258831    4.725652
C                 1.631897   -0.157976    3.994243
C                 1.579014   -0.046763    2.607708
H                 2.588273   -0.201976    4.498211
H                 0.486291   -0.360944    5.802912
H                -1.705913   -0.306328    4.615817
C                -1.213026   -1.078756   -2.294860
Br                 0.863218   -3.141323    1.934972
Br                 2.959518   -0.587241   -2.330669
Br                 1.605084    3.145358    1.404004
Br                -2.726912    2.133578   -1.554639
N                 2.395867   -0.175393    0.382218
C                -2.015700    0.103625    1.904930
N                -0.543069   -1.981914   -0.190961
N                -0.409560   -0.050778   -1.987328
C                 3.408227   -0.332576   -0.490792
C                -1.453575   -2.030569   -1.200912
N                 0.869804    2.023665   -1.041335
C                 4.738734   -0.359851   -0.136715
H                 5.506076   -0.490137   -0.886634
C                 2.708325   -0.105092    1.730106
N                -1.824578    0.632486    0.653009
C                -0.598316   -2.936329    0.737342
C                 0.703897    2.005563   -2.392509
C                 5.058005   -0.227981    1.229335
H                 6.094635   -0.231948    1.543849
C                -0.071227    0.867604   -2.910310
C                -2.507783   -2.931576   -1.209402
H                -3.233384   -2.918777   -2.010815
C                -1.342504   -0.315314   -4.557436
H                -1.702384   -0.423231   -5.573098
C                -4.394117    0.050784    1.591430
H                -5.390588   -0.210474    1.926579
C                -3.290660   -0.217878    2.379614
H                -3.403445   -0.682713    3.349254
C                 1.198197    3.018623   -3.199876
H                 1.071510    2.980901   -4.272121
C                 1.477759    3.073301   -0.487918
C                -0.508944    0.749219   -4.224290
H                -0.231426    1.477819   -4.972196
C                -1.715828   -1.235170   -3.584764
H                -2.355281   -2.071507   -3.829994
C                -2.919575    1.003661   -0.025154
C                 1.998647    4.131826   -1.228847
H                 2.485288    4.959137   -0.731580
C                 4.045044   -0.116522    2.155746
H                 4.271926   -0.034325    3.209940
C                 1.864854    4.088431   -2.608986
H                 2.264563    4.888597   -3.219781
C                -4.214521    0.715510    0.374216
H                -5.056128    1.024651   -0.229752
C                -1.631517   -3.871154    0.814015
H                -1.640568   -4.608731    1.604552
C                -2.619119   -3.839709   -0.159415
H                -3.445394   -4.539047   -0.121696
59
Br 160
Fe                 0.298503    0.147793   -0.027388
N                 0.356163    0.042256    1.970428
C                -0.806159   -0.056758    2.693474
C                -0.775600   -0.221066    4.065345
C                 0.461619   -0.246871    4.728830
C                 1.638624   -0.151143    3.991376
C                 1.579633   -0.042291    2.606365
H                 2.596828   -0.197645    4.491543
H                 0.499035   -0.347100    5.806101
H                -1.696524   -0.289659    4.628543
C                -1.204616   -1.085167   -2.304915
Br                 0.840599   -3.136097    1.947454
Br                 2.948153   -0.606113   -2.334131
Br                 1.585708    3.147075    1.414259
Br                -2.739057    2.106878   -1.562808
N                 2.389652   -0.181248    0.378911
C                -2.016460    0.112313    1.917170
N                -0.549439   -1.984249   -0.193978
N                -0.406460   -0.054831   -1.991322
C                 3.398925   -0.341769   -0.496482
C                -1.450171   -2.037778   -1.212754
N                 0.862216    2.022033   -1.034634
C                 4.731147   -0.366337   -0.146161
H                 5.496129   -0.499104   -0.898064
C                 2.706773   -0.104373    1.723989
N                -1.829201    0.626469    0.657165
C                -0.609712   -2.937967    0.735065
C                 0.704144    2.004559   -2.386899
C                 5.054661   -0.228084    1.217183
H                 6.092234   -0.229762    1.528588
C                -0.066015    0.866107   -2.910699
C                -2.500150   -2.943500   -1.230268
H                -3.218190   -2.934621   -2.038478
C                -1.323807   -0.318605   -4.566896
H                -1.677570   -0.426006   -5.584765
C                -4.397126    0.066148    1.615601
H                -5.393060   -0.186855    1.958554
C                -3.291336   -0.198185    2.400990
H                -3.401793   -0.651469    3.376350
C                 1.202149    3.018156   -3.191416
H                 1.081786    2.980091   -4.264368
C                 1.466569    3.072308   -0.478133
C                -0.496375    0.748686   -4.227175
H                -0.217756    1.479736   -4.972265
C                -1.698877   -1.241803   -3.598088
H                -2.333636   -2.080129   -3.848651
C                -2.927001    0.994659   -0.019585
C                 1.990544    4.131440   -1.216170
H                 2.473860    4.958954   -0.716010
C                 4.044033   -0.112924    2.146276
H                 4.273929   -0.025343    3.199323
C                 1.864512    4.088497   -2.596963
H                 2.266947    4.889091   -3.205401
C                -4.220561    0.716785    0.389549
H                -5.063958    1.023559   -0.213100
C                -1.639446   -3.877269    0.802440
H                -1.652978   -4.614118    1.593591
C                -2.617537   -3.851307   -0.180671
H                -3.440963   -4.554355   -0.150429
59
Br 161
Fe                 0.283335    0.142679   -0.024285
N                 0.354817    0.048228    1.972944
C                -0.805670   -0.044184    2.701487
C                -0.768508   -0.204291    4.074687
C                 0.470132   -0.232811    4.732306
C                 1.645279   -0.143538    3.988410
C                 1.579760   -0.037975    2.604835
H                 2.605439   -0.192721    4.484459
H                 0.512268   -0.330476    5.809621
H                -1.686942   -0.268730    4.642415
C                -1.195008   -1.092318   -2.315304
Br                 0.816595   -3.130859    1.961136
Br                 2.934753   -0.629875   -2.337175
Br                 1.565709    3.149160    1.425240
Br                -2.752668    2.077682   -1.572227
N                 2.382445   -0.188760    0.375383
C                -2.017742    0.123261    1.930383
N                -0.555967   -1.987440   -0.196959
N                -0.402711   -0.059374   -1.995222
C                 3.388422   -0.353750   -0.502434
C                -1.445500   -2.046458   -1.225533
N                 0.854264    2.020541   -1.027259
C                 4.722387   -0.375518   -0.156230
H                 5.484785   -0.511665   -0.910161
C                 2.704492   -0.104502    1.717554
N                -1.834691    0.621216    0.661867
C                -0.620718   -2.941280    0.731948
C                 0.704135    2.003751   -2.380588
C                 5.050471   -0.229659    1.204210
H                 6.089056   -0.228857    1.512221
C                -0.060553    0.864622   -2.910633
C                -2.489541   -2.958703   -1.253967
H                -3.199131   -2.954268   -2.069596
C                -1.304084   -0.321745   -4.576388
H                -1.651664   -0.428348   -5.596473
C                -4.400853    0.086574    1.642654
H                -5.396206   -0.156399    1.994403
C                -3.292408   -0.174118    2.424505
H                -3.400215   -0.614767    3.405926
C                 1.205401    3.018208   -3.182116
H                 1.091469    2.979867   -4.255746
C                 1.454521    3.071701   -0.467583
C                -0.483454    0.748559   -4.229620
H                -0.204204    1.482557   -4.971551
C                -1.680360   -1.248889   -3.611870
H                -2.309865   -2.089395   -3.868250
C                -2.935436    0.986585   -0.013115
C                 1.980990    4.131803   -1.202604
H                 2.460489    4.959735   -0.699472
C                 4.042434   -0.109975    2.136109
H                 4.275638   -0.016199    3.187833
C                 1.862798    4.089405   -2.584005
H                 2.267485    4.890733   -3.189974
C                -4.227553    0.721306    0.407075
H                -5.072824    1.025938   -0.194003
C                -1.645118   -3.887121    0.787907
H                -1.662700   -4.624007    1.578942
C                -2.612410   -3.867527   -0.205909
H                -3.431529   -4.575916   -0.184811
59
Br 162
Fe                 0.268027    0.137409   -0.020989
N                 0.353094    0.053971    1.975696
C                -0.805456   -0.031377    2.709721
C                -0.761592   -0.187314    4.084302
C                 0.478447   -0.218811    4.735880
C                 1.651705   -0.135981    3.985489
C                 1.579467   -0.033664    2.603412
H                 2.613845   -0.187870    4.477311
H                 0.525416   -0.314012    5.813202
H                -1.677481   -0.247315    4.656615
C                -1.185524   -1.099548   -2.325289
Br                 0.792328   -3.125718    1.974784
Br                 2.919981   -0.658294   -2.339183
Br                 1.545248    3.151671    1.436334
Br                -2.764911    2.050235   -1.580457
N                 2.374557   -0.197185    0.371991
C                -2.019087    0.134936    1.943781
N                -0.562993   -1.990990   -0.199635
N                -0.398638   -0.064292   -1.998846
C                 3.377132   -0.367254   -0.508202
C                -1.440671   -2.055720   -1.238272
N                 0.846447    2.018858   -1.019637
C                 4.712910   -0.385079   -0.166432
H                 5.472612   -0.525070   -0.922395
C                 2.701729   -0.104465    1.711076
N                -1.839993    0.616848    0.667063
C                -0.631565   -2.945445    0.728610
C                 0.704425    2.002564   -2.374002
C                 5.045744   -0.229973    1.190802
H                 6.085395   -0.225660    1.495155
C                -0.055125    0.862991   -2.910168
C                -2.477622   -2.975588   -1.278406
H                -3.178395   -2.975970   -2.101585
C                -1.285553   -0.324059   -4.585118
H                -1.627632   -0.429373   -5.607199
C                -4.404460    0.108759    1.669301
H                -5.399266   -0.123893    2.029441
C                -3.293612   -0.148927    2.447718
H                -3.398949   -0.577219    3.434859
C                 1.209156    3.017692   -3.172630
H                 1.101762    2.978927   -4.246902
C                 1.442531    3.070993   -0.456907
C                -0.471352    0.748897   -4.231428
H                -0.191843    1.486078   -4.970079
C                -1.662628   -1.255399   -3.625015
H                -2.287194   -2.097760   -3.887205
C                -2.943437    0.980006   -0.006184
C                 1.971637    4.131910   -1.189013
H                 2.447186    4.960367   -0.683006
C                 4.040398   -0.105655    2.125608
H                 4.277045   -0.004602    3.175828
C                 1.861534    4.089809   -2.570987
H                 2.268560    4.891762   -3.174555
C                -4.234135    0.727799    0.424563
H                -5.081074    1.030793   -0.174972
C                -1.649461   -3.898893    0.772373
H                -1.670592   -4.636251    1.562878
C                -2.605344   -3.886152   -0.232468
H                -3.419193   -4.600806   -0.221228
59
Br 163
Fe                 0.252905    0.131476   -0.017654
N                 0.351146    0.059719    1.978447
C                -0.805314   -0.018051    2.717922
C                -0.754844   -0.169221    4.093865
C                 0.486706   -0.203719    4.739366
C                 1.657948   -0.127787    3.982547
C                 1.578983   -0.029160    2.601834
H                 2.622055   -0.182267    4.470126
H                 0.538523   -0.296053    5.816707
H                -1.668160   -0.224221    4.670789
C                -1.176345   -1.106661   -2.334707
Br                 0.767818   -3.120585    1.988430
Br                 2.904308   -0.689837   -2.340624
Br                 1.523809    3.154607    1.447876
Br                -2.776240    2.024292   -1.587726
N                 2.366086   -0.206282    0.368405
C                -2.020470    0.147057    1.956901
N                -0.570398   -1.994931   -0.202026
N                -0.394332   -0.069448   -2.002018
C                 3.365287   -0.381916   -0.514032
C                -1.435782   -2.065395   -1.250803
N                 0.838500    2.017082   -1.011498
C                 4.702865   -0.395148   -0.176936
H                 5.459789   -0.539398   -0.934900
C                 2.698547   -0.104342    1.704389
N                -1.845232    0.613339    0.672492
C                -0.642239   -2.950369    0.725171
C                 0.704938    2.001115   -2.366876
C                 5.040586   -0.229705    1.176919
H                 6.081330   -0.221300    1.477415
C                -0.049869    0.861396   -2.909095
C                -2.464734   -2.993644   -1.303092
H                -3.156459   -2.999064   -2.133818
C                -1.268542   -0.325235   -4.592872
H                -1.605873   -0.428711   -5.616719
C                -4.407831    0.131102    1.694801
H                -5.402039   -0.091581    2.062786
C                -3.294732   -0.123749    2.470018
H                -3.397639   -0.540204    3.462463
C                 1.213705    3.016566   -3.162656
H                 1.113128    2.977207   -4.237547
C                 1.430486    3.070140   -0.445768
C                -0.460309    0.749954   -4.232378
H                -0.180917    1.490573   -4.967609
C                -1.646020   -1.261038   -3.637320
H                -2.266085   -2.104859   -3.905278
C                -2.951153    0.974406    0.000820
C                 1.962821    4.131539   -1.175009
H                 2.434474    4.960490   -0.666174
C                 4.038036   -0.100549    2.114630
H                 4.278195    0.008530    3.163194
C                 1.861275    4.089474   -2.557534
H                 2.271113    4.891779   -3.158723
C                -4.240420    0.734928    0.441447
H                -5.088911    1.036364   -0.156663
C                -1.652688   -3.912155    0.756260
H                -1.676939   -4.650320    1.545919
C                -2.596738   -3.906504   -0.259717
H                -3.404570   -4.628034   -0.258769
59
Br 164
Fe                 0.237687    0.125235   -0.014405
N                 0.349008    0.065370    1.980954
C                -0.805383   -0.004800    2.725672
C                -0.748363   -0.151444    4.102973
C                 0.494620   -0.189152    4.742370
C                 1.663891   -0.120083    3.979236
C                 1.578220   -0.024874    2.599930
H                 2.629891   -0.177292    4.462637
H                 0.551251   -0.278787    5.819692
H                -1.659115   -0.201423    4.684415
C                -1.167225   -1.113971   -2.343532
Br                 0.743722   -3.115637    2.002024
Br                 2.888796   -0.720058   -2.342341
Br                 1.501128    3.157954    1.459654
Br                -2.786820    1.999582   -1.594640
N                 2.357388   -0.215347    0.364417
C                -2.021902    0.159363    1.969463
N                -0.577489   -1.999302   -0.204180
N                -0.389936   -0.074894   -2.004716
C                 3.353339   -0.396125   -0.520140
C                -1.430508   -2.075518   -1.262877
N                 0.830019    2.015372   -1.003027
C                 4.692682   -0.404700   -0.187650
H                 5.446892   -0.552911   -0.947571
C                 2.695067   -0.104255    1.697286
N                -1.850407    0.610401    0.677723
C                -0.652352   -2.955716    0.721975
C                 0.705243    1.999492   -2.359385
C                 5.035150   -0.229208    1.162774
H                 6.076938   -0.216702    1.459469
C                -0.044948    0.859696   -2.907522
C                -2.451061   -3.012312   -1.327141
H                -3.133645   -3.022917   -2.165294
C                -1.252481   -0.326150   -4.599808
H                -1.585484   -0.427583   -5.625275
C                -4.411092    0.154280    1.719223
H                -5.404709   -0.058333    2.094663
C                -3.295924   -0.098400    2.491250
H                -3.396511   -0.503419    3.488654
C                 1.218619    3.014890   -3.152386
H                 1.125177    2.974706   -4.227871
C                 1.418033    3.069276   -0.434369
C                -0.450102    0.751152   -4.232660
H                -0.171156    1.495337   -4.964437
C                -1.629996   -1.266541   -3.648823
H                -2.245748   -2.111661   -3.922403
C                -2.958632    0.969914    0.007651
C                 1.954260    4.130758   -1.160818
H                 2.422183    4.960135   -0.649244
C                 4.035294   -0.095397    2.103291
H                 4.278844    0.021614    3.150162
C                 1.861681    4.088428   -2.543864
H                 2.274891    4.890744   -3.142724
C                -4.246441    0.743409    0.457725
H                -5.096340    1.043846   -0.138873
C                -1.654933   -3.925962    0.740573
H                -1.682069   -4.664938    1.529376
C                -2.587052   -3.927479   -0.286332
H                -3.388552   -4.655974   -0.295525
59
Br 165
Fe                 0.222156    0.118818   -0.011104
N                 0.346407    0.071088    1.983206
C                -0.805720    0.009585    2.733297
C                -0.742082   -0.131704    4.111904
C                 0.502532   -0.173040    4.745027
C                 1.669598   -0.111990    3.975497
C                 1.577139   -0.020847    2.597443
H                 2.637474   -0.172107    4.454665
H                 0.564072   -0.259341    5.822350
H                -1.650157   -0.175671    4.698020
C                -1.157445   -1.121921   -2.352113
Br                 0.719456   -3.110477    2.016489
Br                 2.872514   -0.748200   -2.345288
Br                 1.476054    3.161723    1.472364
Br                -2.797893    1.974819   -1.601877
N                 2.347893   -0.224809    0.359586
C                -2.023731    0.173121    1.981925
N                -0.583838   -2.004376   -0.206278
N                -0.385590   -0.080626   -2.006820
C                 3.340593   -0.410672   -0.527117
C                -1.423877   -2.086844   -1.275084
N                 0.820215    2.013995   -0.993717
C                 4.681629   -0.415754   -0.199259
H                 5.433035   -0.567976   -0.961175
C                 2.690914   -0.105117    1.689465
N                -1.856153    0.608555    0.683023
C                -0.661364   -2.961966    0.718667
C                 0.704644    1.998124   -2.351011
C                 5.028970   -0.231220    1.147817
H                 6.071793   -0.215606    1.440694
C                -0.040591    0.858117   -2.905161
C                -2.434907   -3.033053   -1.351839
H                -3.107825   -3.049272   -2.197628
C                -1.236187   -0.327127   -4.606255
H                -1.564758   -0.426442   -5.633356
C                -4.414648    0.180295    1.743935
H                -5.407607   -0.021522    2.126979
C                -3.297351   -0.070833    2.512544
H                -3.395511   -0.464145    3.514863
C                 1.223078    3.013294   -3.141118
H                 1.137216    2.972178   -4.217179
C                 1.404143    3.068698   -0.421998
C                -0.440349    0.752603   -4.232157
H                -0.162257    1.500685   -4.960264
C                -1.613154   -1.272557   -3.660105
H                -2.224058   -2.119220   -3.939541
C                -2.966579    0.966871    0.014675
C                 1.944782    4.130062   -1.145535
H                 2.408979    4.959801   -0.631162
C                 4.031948   -0.092301    2.091111
H                 4.278984    0.032061    3.136265
C                 1.861693    4.087337   -2.529074
H                 2.278752    4.889466   -3.125505
C                -4.252861    0.754273    0.474383
H                -5.104110    1.053969   -0.120647
C                -1.654885   -3.941603    0.724177
H                -1.684533   -4.681556    1.511969
C                -2.574424   -3.950891   -0.313908
H                -3.368681   -4.687062   -0.333666
59
Br 166
Fe                 0.205490    0.112441   -0.007247
N                 0.341903    0.077336    1.985332
C                -0.806976    0.028692    2.742015
C                -0.735940   -0.103083    4.121750
C                 0.511350   -0.148620    4.747780
C                 1.675072   -0.099837    3.971027
C                 1.575069   -0.016435    2.593622
H                 2.645094   -0.162717    4.445391
H                 0.578526   -0.228494    5.825260
H                -1.640730   -0.137348    4.713561
C                -1.145098   -1.131469   -2.361260
Br                 0.693524   -3.103736    2.034345
Br                 2.849843   -0.781793   -2.350461
Br                 1.443936    3.166749    1.488745
Br                -2.812441    1.946730   -1.610684
N                 2.334655   -0.237163    0.352675
C                -2.027359    0.192196    1.995956
N                -0.588448   -2.011163   -0.208783
N                -0.381483   -0.086605   -2.007726
C                 3.323363   -0.431133   -0.536604
C                -1.412732   -2.101957   -1.289401
N                 0.806735    2.013942   -0.981446
C                 4.666071   -0.436031   -0.214301
H                 5.413805   -0.594901   -0.978470
C                 2.684276   -0.108814    1.679755
N                -1.864564    0.609293    0.689556
C                -0.667074   -2.971284    0.713710
C                 0.701746    1.998148   -2.339688
C                 5.019742   -0.242309    1.129284
H                 6.063834   -0.226136    1.417557
C                -0.037251    0.857559   -2.900701
C                -2.409623   -3.061767   -1.382094
H                -3.070694   -3.085370   -2.236936
C                -1.217212   -0.327635   -4.612565
H                -1.540361   -0.424516   -5.641612
C                -4.419998    0.216577    1.773349
H                -5.412060    0.028798    2.165726
C                -3.299925   -0.034140    2.537508
H                -3.395010   -0.413399    3.545504
C                 1.226079    3.013136   -3.126256
H                 1.149192    2.971065   -4.202936
C                 1.385657    3.069518   -0.405926
C                -0.430340    0.755592   -4.229904
H                -0.153849    1.508677   -4.953431
C                -1.592233   -1.279787   -3.672486
H                -2.196148   -2.128932   -3.959238
C                -2.977149    0.966713    0.023376
C                 1.931434    4.130817   -1.125881
H                 2.391249    4.960937   -0.608197
C                 4.026742   -0.095009    2.075763
H                 4.278392    0.036686    3.118880
C                 1.859524    4.087657   -2.509938
H                 2.281215    4.889552   -3.103416
C                -4.261754    0.771810    0.494703
H                -5.114454    1.070625   -0.098677
C                -1.646715   -3.964776    0.702374
H                -1.677443   -4.706822    1.488145
C                -2.550821   -3.984504   -0.348890
H                -3.334097   -4.731868   -0.382097
59
Br 167
Fe                 0.185156    0.093858   -0.002645
N                 0.320591    0.085049    1.987551
C                -0.813733    0.095401    2.760979
C                -0.728717    0.027853    4.139967
C                 0.532358   -0.014169    4.752333
C                 1.681326   -0.015636    3.962446
C                 1.565640    0.008470    2.579226
H                 2.657378   -0.065381    4.426243
H                 0.612112   -0.047032    5.831437
H                -1.624494    0.041706    4.745862
C                -1.105193   -1.162853   -2.383917
Br                 0.670155   -3.086324    2.066159
Br                 2.745076   -0.972586   -2.346232
Br                 1.212452    3.204672    1.546308
Br                -2.852973    1.865650   -1.647954
N                 2.284177   -0.286108    0.333348
C                -2.044725    0.257650    2.020673
N                -0.571102   -2.035706   -0.223182
N                -0.373964   -0.104331   -2.005813
C                 3.258258   -0.536651   -0.560548
C                -1.363419   -2.150505   -1.326167
N                 0.740595    2.017668   -0.941644
C                 4.603466   -0.550530   -0.258803
H                 5.336777   -0.757889   -1.025281
C                 2.655842   -0.119956    1.655857
N                -1.891048    0.626415    0.702422
C                -0.638836   -3.005655    0.690749
C                 0.693364    1.994126   -2.303028
C                 4.981837   -0.304848    1.073200
H                 6.030645   -0.292087    1.343989
C                -0.022331    0.849896   -2.885832
C                -2.315870   -3.150418   -1.455004
H                -2.952205   -3.192385   -2.327677
C                -1.146176   -0.341365   -4.629966
H                -1.447083   -0.435675   -5.665963
C                -4.437883    0.329893    1.834513
H                -5.427339    0.181807    2.249786
C                -3.309897    0.079811    2.590477
H                -3.396879   -0.259973    3.613031
C                 1.249094    3.005850   -3.072057
H                 1.221630    2.955184   -4.150892
C                 1.275548    3.085229   -0.346608
C                -0.386056    0.752360   -4.223396
H                -0.106711    1.516116   -4.934702
C                -1.520511   -1.309469   -3.705782
H                -2.099998   -2.168363   -4.013121
C                -3.004718    0.974626    0.036111
C                 1.847883    4.144814   -1.047995
H                 2.271513    4.984929   -0.515745
C                 4.007580   -0.109160    2.027831
H                 4.277839    0.055301    3.061809
C                 1.847842    4.087729   -2.433827
H                 2.294491    4.887043   -3.012338
C                -4.287572    0.826866    0.534923
H                -5.142735    1.114663   -0.060366
C                -1.572950   -4.041236    0.640716
H                -1.594898   -4.790884    1.419479
C                -2.444573   -4.090425   -0.436365
H                -3.192499   -4.871339   -0.499180
59
Br 168
Fe                 0.169690    0.086075   -0.000291
N                 0.318263    0.088743    1.987973
C                -0.811665    0.112034    2.768084
C                -0.718096    0.056692    4.147318
C                 0.546113    0.013297    4.752127
C                 1.690546   -0.000017    3.955028
C                 1.566318    0.013652    2.572810
H                 2.669047   -0.049979    4.413485
H                 0.632422   -0.011013    5.830945
H                -1.609896    0.080294    4.758744
C                -1.092960   -1.170584   -2.394479
Br                 0.642009   -3.082752    2.077577
Br                 2.723501   -1.018952   -2.349458
Br                 1.150719    3.214951    1.563656
Br                -2.871597    1.826681   -1.655145
N                 2.272736   -0.300104    0.325018
C                -2.046154    0.271839    2.033888
N                -0.577401   -2.041606   -0.228194
N                -0.370523   -0.109088   -2.007665
C                 3.242194   -0.560687   -0.570903
C                -1.355841   -2.161281   -1.340725
N                 0.721998    2.017563   -0.928646
C                 4.589191   -0.571588   -0.275532
H                 5.318556   -0.787291   -1.043470
C                 2.651460   -0.122485    1.643750
N                -1.899348    0.621589    0.709228
C                -0.649305   -3.012217    0.684880
C                 0.692762    1.993056   -2.290681
C                 4.974488   -0.312368    1.051440
H                 6.024653   -0.296638    1.316747
C                -0.015476    0.848781   -2.882150
C                -2.299260   -3.168154   -1.481189
H                -2.924987   -3.214208   -2.361272
C                -1.120135   -0.342552   -4.638336
H                -1.412716   -0.435217   -5.676858
C                -4.440263    0.355518    1.862514
H                -5.427715    0.219397    2.286567
C                -3.308764    0.109270    2.614193
H                -3.391109   -0.215723    3.641918
C                 1.259212    3.003631   -3.053435
H                 1.246725    2.951000   -4.132492
C                 1.246036    3.087344   -0.327762
C                -0.368958    0.753969   -4.222677
H                -0.088115    1.521582   -4.929256
C                -1.496121   -1.315870   -3.720148
H                -2.068327   -2.176958   -4.034952
C                -3.015902    0.965289    0.044915
C                 1.827920    4.146013   -1.022798
H                 2.242339    4.987806   -0.485974
C                 4.004843   -0.107858    2.009075
H                 4.280306    0.066509    3.040031
C                 1.848950    4.086387   -2.408389
H                 2.304086    4.884798   -2.981502
C                -4.295943    0.832416    0.554565
H                -5.153511    1.115982   -0.039284
C                -1.575021   -4.054608    0.623005
H                -1.601120   -4.804668    1.401244
C                -2.433032   -4.109780   -0.464727
H                -3.174282   -4.896218   -0.536937
59
Br 169
Fe                 0.155195    0.077241    0.001804
N                 0.316569    0.092511    1.987944
C                -0.808199    0.131069    2.775113
C                -0.705679    0.091456    4.154208
C                 0.562193    0.047486    4.751129
C                 1.701300    0.019738    3.946709
C                 1.568089    0.019684    2.565321
H                 2.682401   -0.029649    4.399506
H                 0.655524    0.034460    5.829550
H                -1.593157    0.127015    4.771279
C                -1.079815   -1.178491   -2.405662
Br                 0.609622   -3.078680    2.090291
Br                 2.700494   -1.072581   -2.352040
Br                 1.078253    3.226661    1.582083
Br                -2.891407    1.785373   -1.661807
N                 2.261130   -0.316523    0.315936
C                -2.046820    0.287346    2.047235
N                -0.584730   -2.048026   -0.233637
N                -0.366731   -0.114032   -2.009404
C                 3.225567   -0.589678   -0.581700
C                -1.347777   -2.172654   -1.356438
N                 0.700920    2.017661   -0.914292
C                 4.574281   -0.598805   -0.293115
H                 5.299236   -0.824980   -1.062213
C                 2.647483   -0.126402    1.630749
N                -1.907649    0.616947    0.716465
C                -0.661362   -3.019393    0.678378
C                 0.691459    1.992507   -2.276749
C                 4.967203   -0.324621    1.028340
H                 6.018799   -0.306797    1.287769
C                -0.007978    0.847895   -2.877748
C                -2.281145   -3.187002   -1.509669
H                -2.895095   -3.237344   -2.397752
C                -1.092047   -0.342949   -4.646901
H                -1.375720   -0.433616   -5.688061
C                -4.441690    0.381133    1.891183
H                -5.426798    0.256885    2.324245
C                -3.306230    0.140010    2.638493
H                -3.383281   -0.169270    3.671462
C                 1.268754    3.002560   -3.032074
H                 1.272610    2.948272   -4.111166
C                 1.211612    3.090220   -0.306779
C                -0.350383    0.756296   -4.221404
H                -0.067877    1.528176   -4.922685
C                -1.469960   -1.321897   -3.735298
H                -2.034502   -2.185053   -4.058208
C                -3.027274    0.954879    0.054188
C                 1.803543    4.148356   -0.994238
H                 2.207091    4.992110   -0.452235
C                 4.002790   -0.109003    1.988821
H                 4.284033    0.076200    3.016310
C                 1.847928    4.086353   -2.379222
H                 2.311873    4.884250   -2.945942
C                -4.304254    0.836607    0.574891
H                -5.164602    1.114703   -0.017517
C                -1.577578   -4.069218    0.603427
H                -1.608273   -4.819882    1.380919
C                -2.420352   -4.130680   -0.495882
H                -3.154050   -4.923140   -0.578512
59
Br 170
Fe                 0.141477    0.067321    0.004059
N                 0.314580    0.097177    1.987842
C                -0.803410    0.155990    2.782932
C                -0.690910    0.139213    4.161078
C                 0.581831    0.095720    4.749290
C                 1.713927    0.047760    3.937248
C                 1.570577    0.027427    2.556407
H                 2.698042    0.000042    4.383499
H                 0.683224    0.099420    5.827052
H                -1.573228    0.191528    4.784216
C                -1.064177   -1.186351   -2.418222
Br                 0.569278   -3.072663    2.106504
Br                 2.670067   -1.141711   -2.352671
Br                 0.997264    3.239200    1.603321
Br                -2.916945    1.735284   -1.669052
N                 2.246881   -0.338122    0.305959
C                -2.047552    0.306681    2.061934
N                -0.593042   -2.055081   -0.239997
N                -0.362913   -0.118183   -2.010614
C                 3.204929   -0.629409   -0.593165
C                -1.337107   -2.185486   -1.374995
N                 0.677238    2.018636   -0.897008
C                 4.555306   -0.639726   -0.312690
H                 5.274489   -0.880990   -1.082616
C                 2.642507   -0.133523    1.616514
N                -1.917754    0.612691    0.725074
C                -0.674479   -3.028114    0.669931
C                 0.688578    1.994015   -2.259613
C                 4.957910   -0.347775    1.002238
H                 6.011215   -0.330005    1.254635
C                -0.000140    0.848782   -2.871541
C                -2.256848   -3.209694   -1.544341
H                -2.856466   -3.265015   -2.441837
C                -1.059290   -0.341360   -4.656028
H                -1.332402   -0.429555   -5.700211
C                -4.443009    0.409285    1.923806
H                -5.425034    0.297882    2.367255
C                -3.302377    0.175846    2.666061
H                -3.372561   -0.114863    3.704894
C                 1.275754    3.005007   -3.006081
H                 1.296627    2.950194   -4.085003
C                 1.172303    3.094249   -0.281865
C                -0.329441    0.761137   -4.218799
H                -0.045275    1.538179   -4.913701
C                -1.438827   -1.327281   -3.752412
H                -1.993676   -2.193008   -4.085074
C                -3.041114    0.941701    0.065038
C                 1.773556    4.153072   -0.960267
H                 2.164564    4.998862   -0.412279
C                 4.000491   -0.116097    1.965647
H                 4.289214    0.081633    2.988733
C                 1.842535    4.089919   -2.344228
H                 2.314613    4.888386   -2.903367
C                -4.314468    0.838883    0.598396
H                -5.178504    1.108577    0.007479
C                -1.577088   -4.088278    0.578079
H                -1.612289   -4.840489    1.353878
C                -2.401008   -4.157288   -0.534991
H                -3.124100   -4.957941   -0.630933
59
Br 171
Fe                 0.129202    0.055971    0.006205
N                 0.313015    0.102741    1.987293
C                -0.796335    0.188048    2.790941
C                -0.672608    0.203412    4.166878
C                 0.606345    0.162446    4.745415
C                 1.729425    0.086563    3.925841
C                 1.574585    0.036641    2.545564
H                 2.716947    0.042475    4.364699
H                 0.717072    0.190556    5.821900
H                -1.548750    0.278501    4.796186
C                -1.044644   -1.194408   -2.432773
Br                 0.520460   -3.065123    2.125661
Br                 2.633163   -1.222999   -2.352568
Br                 0.904652    3.253181    1.627842
Br                -2.949591    1.673078   -1.677462
N                 2.230654   -0.366050    0.294839
C                -2.047626    0.330557    2.077654
N                -0.601622   -2.062995   -0.247866
N                -0.358553   -0.121477   -2.011557
C                 3.180818   -0.681913   -0.605069
C                -1.322286   -2.200197   -1.397207
N                 0.649253    2.021183   -0.876329
C                 4.532531   -0.700065   -0.333099
H                 5.244356   -0.961664   -1.103212
C                 2.637099   -0.146524    1.601091
N                -1.929515    0.608456    0.734724
C                -0.688445   -3.038347    0.659163
C                 0.682610    1.998684   -2.238814
C                 4.946893   -0.390270    0.974761
H                 6.002010   -0.377971    1.219814
C                 0.008172    0.851853   -2.863453
C                -2.224378   -3.236635   -1.586214
H                -2.806323   -3.297923   -2.494838
C                -1.019671   -0.337971   -4.666221
H                -1.279765   -0.423359   -5.713944
C                -4.443481    0.441274    1.961219
H                -5.421445    0.344305    2.416888
C                -3.296132    0.218298    2.697152
H                -3.357333   -0.050205    3.742504
C                 1.276951    3.013267   -2.974731
H                 1.315712    2.959460   -4.053253
C                 1.124443    3.100809   -0.252437
C                -0.304942    0.768632   -4.214967
H                -0.019176    1.551827   -4.902265
C                -1.400594   -1.332324   -3.772182
H                -1.943039   -2.201298   -4.116546
C                -3.057559    0.925051    0.077603
C                 1.732136    4.162915   -0.920096
H                 2.107158    5.011434   -0.365190
C                 3.998353   -0.135854    1.940483
H                 4.296355    0.073882    2.958527
C                 1.827234    4.100337   -2.302515
H                 2.305173    4.901518   -2.852705
C                -4.326447    0.839396    0.625875
H                -5.195337    1.097357    0.036845
C                -1.573317   -4.111378    0.546701
H                -1.613522   -4.865683    1.320188
C                -2.373786   -4.189458   -0.582686
H                -3.083016   -5.000326   -0.694862
59
Br 172
Fe                 0.116788    0.045576    0.008582
N                 0.312047    0.107848    1.987174
C                -0.789994    0.214140    2.797756
C                -0.655935    0.254436    4.171536
C                 0.627973    0.215538    4.741178
C                 1.743503    0.118095    3.915077
C                 1.578080    0.044885    2.536252
H                 2.734024    0.076527    4.347272
H                 0.747083    0.262454    5.816111
H                -1.526603    0.346885    4.805998
C                -1.027648   -1.201271   -2.445124
Br                 0.475860   -3.058907    2.141514
Br                 2.599520   -1.303746   -2.347920
Br                 0.825666    3.263166    1.647972
Br                -2.974829    1.620151   -1.682770
N                 2.216015   -0.392186    0.286164
C                -2.046893    0.350575    2.091552
N                -0.610591   -2.069507   -0.254497
N                -0.353617   -0.124955   -2.012383
C                 3.158741   -0.730101   -0.613977
C                -1.310226   -2.212432   -1.416191
N                 0.625736    2.022357   -0.858644
C                 4.511993   -0.751237   -0.350395
H                 5.217195   -1.030992   -1.120221
C                 2.632453   -0.156465    1.587241
N                -1.938592    0.604213    0.743604
C                -0.702792   -3.046472    0.650346
C                 0.678021    2.002267   -2.220779
C                 4.937011   -0.421497    0.949421
H                 5.993820   -0.410577    1.187130
C                 0.017487    0.853361   -2.856499
C                -2.196807   -3.259053   -1.621965
H                -2.762454   -3.325798   -2.540405
C                -0.982913   -0.336037   -4.674963
H                -1.230966   -0.419165   -5.725771
C                -4.442912    0.470418    1.992781
H                -5.417446    0.386636    2.458317
C                -3.290313    0.255508    2.723361
H                -3.344199    0.006331    3.773894
C                 1.276968    3.020930   -2.947323
H                 1.330781    2.968629   -4.025300
C                 1.082948    3.105548   -0.227398
C                -0.280150    0.773168   -4.211839
H                 0.008566    1.560722   -4.892900
C                -1.367325   -1.336380   -3.788815
H                -1.900352   -2.207212   -4.142955
C                -3.070432    0.911495    0.089117
C                 1.694680    4.171444   -0.885478
H                 2.055123    5.022383   -0.324632
C                 3.996407   -0.147499    1.917208
H                 4.302679    0.075924    2.929884
C                 1.811721    4.110240   -2.266225
H                 2.293336    4.914605   -2.808497
C                -4.335340    0.841717    0.649412
H                -5.208057    1.090734    0.062191
C                -1.572622   -4.129747    0.520641
H                -1.617956   -4.885428    1.292470
C                -2.351770   -4.215653   -0.622978
H                -3.048954   -5.034898   -0.748919
59
Br 173
Fe                 0.104275    0.033696    0.011125
N                 0.311612    0.111533    1.986717
C                -0.780797    0.242867    2.805389
C                -0.633672    0.313449    4.175571
C                 0.656849    0.278367    4.733643
C                 1.762567    0.155513    3.900101
C                 1.583593    0.052798    2.523470
H                 2.756937    0.118429    4.323775
H                 0.786680    0.348763    5.806062
H                -1.497258    0.426597    4.816206
C                -1.004633   -1.210215   -2.459330
Br                 0.418695   -3.052575    2.160798
Br                 2.554331   -1.400790   -2.343158
Br                 0.723803    3.272700    1.673022
Br                -3.002665    1.560687   -1.685661
N                 2.197730   -0.424845    0.274213
C                -2.044704    0.374005    2.108073
N                -0.622468   -2.076872   -0.261471
N                -0.349654   -0.127816   -2.012162
C                 3.130349   -0.789915   -0.626578
C                -1.295811   -2.226311   -1.437807
N                 0.594724    2.024291   -0.836545
C                 4.485302   -0.816706   -0.373953
H                 5.181574   -1.118957   -1.143403
C                 2.627184   -0.171045    1.568942
N                -1.948256    0.600297    0.755374
C                -0.723187   -3.055063    0.641167
C                 0.668825    2.008618   -2.197966
C                 4.924454   -0.464312    0.915807
H                 5.983397   -0.456697    1.143961
C                 0.029526    0.855084   -2.847284
C                -2.164573   -3.283717   -1.663530
H                -2.709600   -3.356383   -2.593901
C                -0.923878   -0.341098   -4.686609
H                -1.149940   -0.425340   -5.742264
C                -4.440300    0.509803    2.031004
H                -5.410539    0.443343    2.508170
C                -3.281552    0.301052    2.754430
H                -3.326547    0.073835    3.810352
C                 1.268759    3.035279   -2.912393
H                 1.339801    2.986796   -3.989542
C                 1.026437    3.112478   -0.195815
C                -0.241118    0.773966   -4.208405
H                 0.054313    1.564719   -4.882862
C                -1.316105   -1.346579   -3.809341
H                -1.833280   -2.221988   -4.175447
C                -3.084021    0.899128    0.104853
C                 1.638567    4.185815   -0.841548
H                 1.978599    5.040253   -0.273286
C                 3.994686   -0.166208    1.886401
H                 4.311929    0.072390    2.892219
C                 1.781053    4.128327   -2.220012
H                 2.263397    4.938937   -2.752241
C                -4.344039    0.850401    0.679398
H                -5.221087    1.090948    0.095084
C                -1.576346   -4.148945    0.491460
H                -1.629715   -4.905603    1.261787
C                -2.328579   -4.243702   -0.669329
H                -3.012091   -5.071788   -0.811334
59
Br 174
Fe                 0.088903    0.025958    0.014154
N                 0.310063    0.116182    1.986926
C                -0.776750    0.259739    2.811341
C                -0.620065    0.343784    4.179698
C                 0.673915    0.309946    4.729375
C                 1.773805    0.174931    3.889760
C                 1.585255    0.058835    2.515569
H                 2.770728    0.139271    4.307482
H                 0.811211    0.390879    5.800113
H                -1.478864    0.466329    4.825016
C                -0.991213   -1.217047   -2.468394
Br                 0.377008   -3.046731    2.174413
Br                 2.526672   -1.455757   -2.340226
Br                 0.660996    3.278970    1.686605
Br                -3.020408    1.521577   -1.685627
N                 2.184409   -0.442636    0.266838
C                -2.044370    0.389218    2.120892
N                -0.633320   -2.081958   -0.265499
N                -0.347339   -0.131450   -2.012221
C                 3.110913   -0.820488   -0.635020
C                -1.287767   -2.236552   -1.451852
N                 0.574750    2.023826   -0.823045
C                 4.467549   -0.846384   -0.390132
H                 5.158591   -1.159115   -1.160112
C                 2.622357   -0.176728    1.556147
N                -1.955786    0.596449    0.764461
C                -0.739065   -3.060958    0.635740
C                 0.664669    2.009479   -2.183681
C                 4.915209   -0.480161    0.892493
H                 5.975531   -0.471523    1.114089
C                 0.037095    0.854275   -2.841436
C                -2.142559   -3.302387   -1.691060
H                -2.672658   -3.380111   -2.629598
C                -0.888313   -0.344443   -4.693437
H                -1.101177   -0.428663   -5.751828
C                -4.439528    0.540159    2.057523
H                -5.406941    0.487345    2.542076
C                -3.277473    0.333517    2.776142
H                -3.317162    0.121572    3.835451
C                 1.269197    3.038612   -2.890699
H                 1.352551    2.991102   -3.966992
C                 0.993057    3.114333   -0.177178
C                -0.217215    0.773485   -4.205866
H                 0.082507    1.566342   -4.875959
C                -1.285572   -1.353273   -3.822020
H                -1.793654   -2.230802   -4.195632
C                -3.094042    0.891900    0.116655
C                 1.609594    4.189774   -0.815369
H                 1.938779    5.045716   -0.242976
C                 3.991609   -0.170702    1.865520
H                 4.315310    0.077700    2.866867
C                 1.769702    4.133023   -2.191885
H                 2.255754    4.945454   -2.717935
C                -4.350306    0.860141    0.700303
H                -5.229799    1.097381    0.118315
C                -1.579038   -4.162988    0.472477
H                -1.637179   -4.920329    1.241769
C                -2.311928   -4.264701   -0.700068
H                -2.984659   -5.099627   -0.853067
59
Br 175
Fe                 0.072797    0.019389    0.017312
N                 0.307961    0.122188    1.987293
C                -0.774575    0.274300    2.816541
C                -0.609754    0.368093    4.183557
C                 0.686732    0.335630    4.726067
C                 1.782073    0.191796    3.881106
C                 1.585476    0.065879    2.509343
H                 2.781075    0.157159    4.293878
H                 0.830300    0.424313    5.795357
H                -1.464628    0.497031    4.832862
C                -0.982853   -1.222089   -2.475581
Br                 0.340913   -3.040122    2.185741
Br                 2.504532   -1.499604   -2.336589
Br                 0.608175    3.285675    1.695649
Br                -3.035518    1.488880   -1.684828
N                 2.172534   -0.456087    0.261516
C                -2.044964    0.402032    2.132037
N                -0.644002   -2.086138   -0.268959
N                -0.345464   -0.135305   -2.012321
C                 3.094249   -0.843511   -0.641039
C                -1.281882   -2.245643   -1.463767
N                 0.558486    2.022659   -0.812251
C                 4.452453   -0.867175   -0.402608
H                 5.139436   -1.187730   -1.173003
C                 2.617434   -0.179143    1.545640
N                -1.962972    0.592898    0.772385
C                -0.751936   -3.066478    0.630619
C                 0.663259    2.008153   -2.171906
C                 4.906780   -0.489010    0.873617
H                 5.968204   -0.478455    1.089771
C                 0.042678    0.853094   -2.836392
C                -2.121689   -3.320675   -1.714924
H                -2.638256   -3.403966   -2.660472
C                -0.866811   -0.343297   -4.697676
H                -1.072342   -0.425455   -5.757674
C                -4.439722    0.565276    2.079298
H                -5.404780    0.523830    2.569615
C                -3.275154    0.360748    2.794135
H                -3.310538    0.161859    3.856126
C                 1.275663    3.036820   -2.872844
H                 1.370617    2.988739   -3.948152
C                 0.967847    3.114482   -0.162696
C                -0.201624    0.774852   -4.202908
H                 0.101126    1.569929   -4.869010
C                -1.267585   -1.355339   -3.831393
H                -1.771483   -2.232619   -4.211042
C                -3.103364    0.885594    0.126687
C                 1.592305    4.189158   -0.794605
H                 1.914248    5.045834   -0.219177
C                 3.987874   -0.170719    1.848482
H                 4.316550    0.086507    2.845933
C                 1.768932    4.131303   -2.169037
H                 2.261457    4.943180   -2.689906
C                -4.356305    0.868042    0.717446
H                -5.237771    1.102733    0.137428
C                -1.577514   -4.177373    0.455211
H                -1.637872   -4.935906    1.223145
C                -2.293147   -4.286064   -0.727344
H                -2.954118   -5.128462   -0.890298
59
Br 176
Fe                 0.055830    0.013302    0.020641
N                 0.305133    0.128734    1.987740
C                -0.773606    0.288638    2.821490
C                -0.601135    0.390179    4.187415
C                 0.697313    0.357902    4.723328
C                 1.788567    0.206125    3.873281
C                 1.584535    0.072528    2.503955
H                 2.789392    0.171499    4.281561
H                 0.846682    0.452689    5.791288
H                -1.452320    0.524875    4.840433
C                -0.976313   -1.226985   -2.482060
Br                 0.307003   -3.033315    2.196360
Br                 2.485022   -1.536559   -2.333438
Br                 0.561402    3.292073    1.702810
Br                -3.050102    1.458576   -1.683929
N                 2.161005   -0.467870    0.257134
C                -2.046248    0.415813    2.142734
N                -0.653994   -2.090771   -0.272381
N                -0.344219   -0.139475   -2.012362
C                 3.078602   -0.863227   -0.645949
C                -1.275653   -2.255425   -1.475145
N                 0.543390    2.021218   -0.802628
C                 4.438247   -0.884971   -0.413065
H                 5.121738   -1.211936   -1.183872
C                 2.611979   -0.181180    1.536330
N                -1.970454    0.590653    0.779996
C                -0.762130   -3.073055    0.625129
C                 0.661743    2.006158   -2.161208
C                 4.898248   -0.496828    0.857403
H                 5.960582   -0.484739    1.068936
C                 0.046364    0.851808   -2.831583
C                -2.098558   -3.340769   -1.738036
H                -2.601719   -3.430206   -2.690178
C                -0.851776   -0.340501   -4.700829
H                -1.052538   -0.419715   -5.761962
C                -4.440449    0.592846    2.099802
H                -5.403233    0.563170    2.595408
C                -3.273776    0.389396    2.811031
H                -3.305234    0.203121    3.875425
C                 1.282662    3.033393   -2.856785
H                 1.388282    2.984286   -3.931059
C                 0.945986    3.113903   -0.150117
C                -0.190722    0.777081   -4.199664
H                 0.113976    1.574669   -4.861865
C                -1.254614   -1.356070   -3.839487
H                -1.755846   -2.232347   -4.224734
C                -3.112764    0.881658    0.136335
C                 1.579109    4.186873   -0.776433
H                 1.895622    5.043890   -0.198492
C                 3.983270   -0.170778    1.833705
H                 4.316145    0.094133    2.827694
C                 1.770771    4.127444   -2.148759
H                 2.270337    4.937971   -2.665012
C                -4.362362    0.878977    0.733613
H                -5.245495    1.112031    0.155498
C                -1.571138   -4.194012    0.437648
H                -1.631991   -4.954196    1.203896
C                -2.269728   -4.310099   -0.754344
H                -2.917286   -5.160889   -0.927246
59
Br 177
Fe                 0.038600    0.008113    0.023876
N                 0.302403    0.134453    1.988091
C                -0.773195    0.300195    2.826147
C                -0.593526    0.405737    4.191517
C                 0.706209    0.372201    4.721356
C                 1.794056    0.215101    3.866154
C                 1.583204    0.077684    2.499183
H                 2.796458    0.179364    4.270361
H                 0.860863    0.469930    5.788284
H                -1.441334    0.544264    4.848178
C                -0.969652   -1.232186   -2.487966
Br                 0.277109   -3.028216    2.204864
Br                 2.469201   -1.566315   -2.331380
Br                 0.521074    3.297141    1.708210
Br                -3.063283    1.429743   -1.682770
N                 2.150821   -0.477264    0.253033
C                -2.047435    0.428273    2.152999
N                -0.662682   -2.095468   -0.275640
N                -0.342747   -0.143767   -2.012589
C                 3.065017   -0.877827   -0.650817
C                -1.270367   -2.264234   -1.485053
N                 0.529933    2.019576   -0.794714
C                 4.426140   -0.896176   -0.423079
H                 5.106848   -1.227178   -1.194628
C                 2.606987   -0.182118    1.527489
N                -1.977380    0.588212    0.787286
C                -0.771590   -3.079196    0.620264
C                 0.660503    2.003791   -2.152200
C                 4.890748   -0.499622    0.842181
H                 5.953872   -0.484936    1.049518
C                 0.050284    0.849767   -2.827678
C                -2.079903   -3.357363   -1.757356
H                -2.572086   -3.451359   -2.714748
C                -0.835565   -0.340303   -4.704124
H                -1.030849   -0.417639   -5.766417
C                -4.441009    0.619893    2.118808
H                -5.401643    0.601860    2.619116
C                -3.272697    0.416561    2.826664
H                -3.300702    0.242045    3.893137
C                 1.288846    3.029732   -2.843056
H                 1.404072    2.979534   -3.916294
C                 0.926655    3.113049   -0.139791
C                -0.179307    0.777388   -4.197270
H                 0.127316    1.576967   -4.856176
C                -1.240648   -1.358664   -3.846995
H                -1.738371   -2.234727   -4.237144
C                -3.121460    0.878409    0.145561
C                 1.567211    4.184551   -0.761196
H                 1.878896    5.041928   -0.181160
C                 3.978821   -0.168469    1.820066
H                 4.315137    0.103115    2.811033
C                 1.772082    4.123629   -2.131508
H                 2.277691    4.932974   -2.643723
C                -4.367722    0.890505    0.748583
H                -5.252223    1.122667    0.172229
C                -1.567181   -4.207927    0.422994
H                -1.628998   -4.969297    1.187980
C                -2.251514   -4.329642   -0.776702
H                -2.888448   -5.186767   -0.957594
59
Br 178
Fe                 0.021602    0.003899    0.026946
N                 0.300123    0.139604    1.988286
C                -0.772957    0.309069    2.830490
C                -0.586451    0.415156    4.195871
C                 0.713987    0.379499    4.719991
C                 1.799099    0.219782    3.859484
C                 1.581907    0.081948    2.494785
H                 2.802891    0.182105    4.259939
H                 0.873484    0.477282    5.786187
H                -1.431202    0.555240    4.856205
C                -0.962735   -1.237321   -2.493283
Br                 0.249443   -3.024153    2.212158
Br                 2.456142   -1.592636   -2.329341
Br                 0.484934    3.301485    1.712036
Br                -3.075314    1.401243   -1.681426
N                 2.142017   -0.484953    0.249113
C                -2.048232    0.438760    2.162815
N                -0.670934   -2.099543   -0.278411
N                -0.340593   -0.148022   -2.012949
C                 3.053273   -0.888851   -0.655676
C                -1.266384   -2.271564   -1.493494
N                 0.518046    2.017929   -0.788253
C                 4.415967   -0.901845   -0.433103
H                 5.094422   -1.235230   -1.205615
C                 2.602760   -0.181639    1.518745
N                -1.983606    0.584813    0.794185
C                -0.781918   -3.083964    0.616521
C                 0.660193    2.001146   -2.144592
C                 4.884420   -0.497043    0.827015
H                 5.948277   -0.478203    1.030191
C                 0.055328    0.847018   -2.824565
C                -2.065930   -3.370179   -1.773363
H                -2.548688   -3.467590   -2.735185
C                -0.817479   -0.342366   -4.707530
H                -1.006546   -0.418809   -5.771013
C                -4.441188    0.644789    2.136432
H                -5.399756    0.638048    2.640959
C                -3.271564    0.441352    2.841153
H                -3.296423    0.278200    3.909491
C                 1.295108    3.025953   -2.831149
H                 1.419432    2.974518   -3.903311
C                 0.909111    3.112297   -0.131328
C                -0.166173    0.775811   -4.195669
H                 0.142817    1.576712   -4.851862
C                -1.225626   -1.362549   -3.853891
H                -1.719672   -2.238813   -4.248189
C                -3.129448    0.874363    0.154277
C                 1.556061    4.182611   -0.748288
H                 1.862954    5.040524   -0.166486
C                 3.974914   -0.162838    1.806721
H                 4.314142    0.115376    2.794790
C                 1.773193    4.120124   -2.116593
H                 2.284029    4.928486   -2.625168
C                -4.372387    0.900602    0.762340
H                -5.258081    1.132097    0.187584
C                -1.567549   -4.218149    0.411465
H                -1.631444   -4.980057    1.175741
C                -2.239593   -4.344142   -0.794769
H                -2.868667   -5.205693   -0.982019
59
Br 179
Fe                 0.019294    0.001424    0.027508
N                 0.322837    0.135166    1.984977
C                -0.743584    0.310576    2.836767
C                -0.543702    0.400087    4.203107
C                 0.758066    0.345178    4.716078
C                 1.836611    0.184307    3.844013
C                 1.606625    0.062883    2.481745
H                 2.842795    0.131713    4.236609
H                 0.927073    0.428705    5.782010
H                -1.381642    0.540503    4.872072
C                -0.959158   -1.229762   -2.499528
Br                 0.231818   -3.029690    2.206813
Br                 2.441765   -1.618587   -2.348646
Br                 0.499320    3.295691    1.720868
Br                -3.067528    1.403253   -1.665366
N                 2.147877   -0.504941    0.230899
C                -2.020264    0.460290    2.180897
N                -0.676149   -2.099081   -0.286132
N                -0.333584   -0.144264   -2.014510
C                 3.050290   -0.910768   -0.681020
C                -1.266605   -2.267222   -1.504233
N                 0.530959    2.015782   -0.781848
C                 4.415637   -0.924755   -0.469688
H                 5.087157   -1.258514   -1.248090
C                 2.619694   -0.202635    1.494785
N                -1.965996    0.595392    0.808982
C                -0.790345   -3.086526    0.605133
C                 0.675910    2.001457   -2.137922
C                 4.894797   -0.520329    0.785004
H                 5.960299   -0.502012    0.979366
C                 0.066890    0.852066   -2.822159
C                -2.064211   -3.365535   -1.790934
H                -2.543206   -3.460261   -2.754880
C                -0.808253   -0.327222   -4.710354
H                -0.996503   -0.399148   -5.774300
C                -4.409781    0.712527    2.174264
H                -5.363485    0.729341    2.687686
C                -3.238397    0.492556    2.869504
H                -3.256786    0.340873    3.939614
C                 1.317645    3.024386   -2.820962
H                 1.444070    2.974523   -3.892947
C                 0.926252    3.106843   -0.121885
C                -0.153352    0.786580   -4.193829
H                 0.159283    1.588638   -4.846850
C                -1.221031   -1.348991   -3.860787
H                -1.717896   -2.221849   -4.259023
C                -3.113472    0.899494    0.177265
C                 1.580098    4.175130   -0.735238
H                 1.890148    5.030190   -0.150917
C                 3.993100   -0.185058    1.772459
H                 4.340387    0.093946    2.757403
C                 1.799952    4.114519   -2.103126
H                 2.316156    4.921249   -2.608870
C                -4.349204    0.954419    0.796131
H                -5.235844    1.197391    0.227649
C                -1.573747   -4.220840    0.392840
H                -1.640166   -4.985349    1.154294
C                -2.240640   -4.343244   -0.816631
H                -2.867993   -5.204793   -1.009567
59
Br 180
Fe                 0.017131   -0.000708    0.028072
N                 0.341084    0.135606    1.982204
C                -0.722313    0.305649    2.841165
C                -0.512908    0.373274    4.209633
C                 0.788345    0.303317    4.714265
C                 1.864265    0.152685    3.832487
C                 1.625404    0.056003    2.472086
H                 2.872036    0.085569    4.218889
H                 0.963265    0.366325    5.780657
H                -1.346991    0.505096    4.885262
C                -0.945897   -1.227982   -2.505762
Br                 0.224206   -3.031592    2.204004
Br                 2.444289   -1.632312   -2.358219
Br                 0.494858    3.294590    1.725736
Br                -3.061189    1.392898   -1.654774
N                 2.157238   -0.508125    0.217539
C                -1.998936    0.466669    2.194184
N                -0.672651   -2.100097   -0.292313
N                -0.321811   -0.143330   -2.016480
C                 3.056104   -0.905898   -0.700249
C                -1.257160   -2.267117   -1.513479
N                 0.537908    2.015008   -0.777235
C                 4.424219   -0.900159   -0.500040
H                 5.093635   -1.226916   -1.283233
C                 2.635293   -0.197581    1.474625
N                -1.952180    0.594564    0.819142
C                -0.790058   -3.088730    0.597289
C                 0.689802    2.001621   -2.132545
C                 4.907906   -0.483712    0.747298
H                 5.974654   -0.447880    0.932126
C                 0.082268    0.853975   -2.820929
C                -2.052180   -3.365994   -1.805234
H                -2.526541   -3.460131   -2.771528
C                -0.785881   -0.321919   -4.714476
H                -0.969853   -0.392148   -5.779287
C                -4.386350    0.746275    2.200139
H                -5.336615    0.777649    2.719222
C                -3.214134    0.516732    2.889072
H                -3.227956    0.372380    3.960289
C                 1.337260    3.023620   -2.811578
H                 1.469150    2.974141   -3.882923
C                 0.931773    3.104927   -0.114591
C                -0.132581    0.790744   -4.193647
H                 0.183068    1.593649   -4.844177
C                -1.202426   -1.344920   -3.868132
H                -1.697994   -2.216967   -4.269747
C                -3.101522    0.906441    0.193008
C                 1.591212    4.172252   -0.723783
H                 1.899912    5.026278   -0.137239
C                 4.009087   -0.157810    1.741806
H                 4.359230    0.133510    2.722120
C                 1.818287    4.112144   -2.090471
H                 2.339030    4.918027   -2.592907
C                -4.331774    0.979206    0.818702
H                -5.219143    1.229296    0.254494
C                -1.571101   -4.223573    0.379894
H                -1.640391   -4.989062    1.140107
C                -2.232063   -4.345125   -0.833003
H                -2.857528   -5.207123   -1.030011
59
I 140
Fe                 8.861585   11.159181    5.135036
N                 9.964108   11.186085    6.925976
C                11.115925   10.485517    6.947448
C                11.938546   10.495723    8.069264
C                11.529289   11.203504    9.193979
C                10.322052   11.891981    9.172530
C                 9.567317   11.880694    8.002640
H                 9.990401   12.461229   10.029666
H                12.147921   11.215233   10.082590
H                12.862533    9.936392    8.084260
C                 6.795415   11.629165    3.158567
I                11.905115   12.773973    4.114522
I                 6.991103   14.822753    4.395490
I                 9.156963    7.851613    7.930566
I                 8.740988    8.548252    2.560620
N                 8.089644   13.023729    6.539336
C                11.368572    9.655768    5.758553
N                 9.139886   12.001649    3.281991
N                 6.948458   11.285752    4.491392
C                 7.119927   13.901866    6.316482
C                 7.995755   11.972369    2.478571
N                 7.331818    9.935985    6.742430
C                 6.258188   14.358617    7.315688
H                 5.465392   15.055110    7.080871
C                 8.351994   12.682958    7.824332
N                10.345250    9.604570    4.861008
C                10.288737   12.468299    2.746055
C                 6.142804   10.582078    6.619696
C                 6.465455   13.913561    8.615004
H                 5.803346   14.230425    9.411587
C                 5.856147   11.081605    5.276959
C                 8.094766   12.293496    1.113721
H                 7.216613   12.227286    0.485428
C                 4.401775   11.539233    3.417708
H                 3.403461   11.629182    3.007947
C                12.631777    8.091107    4.460986
H                13.531297    7.511668    4.292145
C                12.529128    8.921659    5.573337
H                13.343399    8.987795    6.280213
C                 5.257487   10.719139    7.687711
H                 4.342674   11.282831    7.565631
C                 7.564040    9.289219    7.878629
C                 4.578844   11.231549    4.786849
H                 3.725926   11.057146    5.428663
C                 5.504520   11.716408    2.610179
H                 5.381396   11.966948    1.564932
C                10.433427    8.765015    3.828584
C                 6.749488    9.378894    9.003641
H                 7.001573    8.853524    9.914118
C                 7.558222   13.095374    8.885702
H                 7.776848   12.770410    9.893708
C                 5.589206   10.145201    8.906024
H                 4.940360   10.260560    9.766035
C                11.562410    7.987666    3.581641
H                11.594507    7.319982    2.732222
C                10.436322   12.811355    1.428478
H                11.377474   13.185049    1.050930
C                 9.301187   12.683492    0.583644
H                 9.388190   12.921611   -0.469564
59
I 141
Fe                 8.848426   11.150893    5.146392
N                 9.968347   11.185920    6.926320
C                11.121812   10.488283    6.942150
C                11.951865   10.504249    8.058302
C                11.548241   11.214846    9.183413
C                10.338920   11.899843    9.168136
C                 9.576170   11.882395    8.003483
H                10.011742   12.471023   10.025717
H                12.172970   11.231420   10.067676
H                12.877642    9.947754    8.068865
C                 6.795339   11.625781    3.153878
I                11.898397   12.783689    4.137007
I                 6.968342   14.811288    4.407266
I                 9.153533    7.869234    7.939337
I                 8.724751    8.539332    2.572524
N                 8.084758   13.017276    6.546729
C                11.368204    9.656539    5.753472
N                 9.138145   12.000896    3.291959
N                 6.942496   11.283129    4.486998
C                 7.111680   13.893001    6.328496
C                 7.999779   11.969419    2.481039
N                 7.324927    9.946187    6.741184
C                 6.255470   14.349655    7.332467
H                 5.459777   15.044138    7.101569
C                 8.356755   12.680099    7.830919
N                10.339244    9.601845    4.862615
C                10.289404   12.467617    2.761984
C                 6.131669   10.584976    6.613453
C                 6.471670   13.906947    8.631070
H                 5.813764   14.223475    9.431257
C                 5.847316   11.080999    5.269351
C                 8.106218   12.287562    1.116235
H                 7.231568   12.219205    0.483280
C                 4.400794   11.535203    3.403592
H                 3.404202   11.624219    2.989488
C                12.626891    8.092393    4.450896
H                13.526481    7.514380    4.277617
C                12.529124    8.924472    5.562487
H                13.347480    8.993591    6.264328
C                 5.243081   10.719452    7.679013
H                 4.325507   11.277795    7.553155
C                 7.556869    9.301447    7.879429
C                 4.571962   11.230393    4.774093
H                 3.716260   11.058214    5.412850
C                 5.507119   11.711679    2.600048
H                 5.388052   11.960686    1.553930
C                10.423543    8.761333    3.830677
C                 6.738409    9.389468    9.001453
H                 6.990177    8.866755    9.913538
C                 7.568338   13.092102    8.896361
H                 7.794290   12.769889    9.903644
C                 5.574728   10.150284    8.899434
H                 4.923263   10.264410    9.757614
C                11.552625    7.985951    3.577951
H                11.580999    7.317371    2.729103
C                10.444767   12.807533    1.444024
H                11.387903   13.181377    1.071613
C                 9.315671   12.676806    0.592360
H                 9.409075   12.912317   -0.460893
59
I 142
Fe                 8.823461   11.104516    5.162716
N                 9.968549   11.173677    6.926663
C                11.130441   10.489398    6.931649
C                11.970249   10.515366    8.039788
C                11.568973   11.223951    9.167516
C                10.354877   11.900646    9.160754
C                 9.581808   11.874043    8.002838
H                10.032094   12.473512   10.018920
H                12.200836   11.247391   10.046555
H                12.902134    9.968863    8.042361
C                 6.794250   11.616104    3.155541
I                11.879413   12.854698    4.180082
I                 6.962845   14.799773    4.411824
I                 9.140976    7.889268    7.944615
I                 8.688614    8.500489    2.615826
N                 8.084522   13.006049    6.549483
C                11.375501    9.661713    5.739780
N                 9.135856   11.994249    3.317486
N                 6.929218   11.274874    4.489122
C                 7.112975   13.883608    6.334383
C                 8.007496   11.953537    2.493449
N                 7.305451    9.958040    6.742225
C                 6.262401   14.345065    7.341088
H                 5.468487   15.042316    7.112411
C                 8.360561   12.670214    7.833533
N                10.336391    9.591912    4.862373
C                10.286943   12.473459    2.798406
C                 6.107449   10.589784    6.610867
C                 6.481980   13.903233    8.639409
H                 5.828380   14.223242    9.441739
C                 5.828381   11.085276    5.266735
C                 8.126219   12.257987    1.126958
H                 7.258716   12.177092    0.485648
C                 4.397795   11.546850    3.391453
H                 3.404704   11.644578    2.971013
C                12.634394    8.110649    4.421526
H                13.538344    7.543058    4.236842
C                12.542681    8.943577    5.533167
H                13.369676    9.023525    6.223705
C                 5.216044   10.718820    7.674602
H                 4.295586   11.271948    7.546535
C                 7.538186    9.312423    7.881319
C                 4.557289   11.246209    4.763980
H                 3.695892   11.086884    5.398491
C                 5.511145   11.710306    2.593266
H                 5.400338   11.957912    1.545887
C                10.414353    8.748634    3.832123
C                 6.715694    9.396246    9.000087
H                 6.967061    8.874137    9.912606
C                 7.577242   13.085321    8.901514
H                 7.806768   12.764233    9.908397
C                 5.548246   10.151787    8.895575
H                 4.894463   10.262629    9.752400
C                11.548726    7.987299    3.564151
H                11.572566    7.315517    2.717658
C                10.453803   12.802454    1.478048
H                11.396071   13.186981    1.114376
C                 9.339201   12.649578    0.612787
H                 9.444238   12.873535   -0.441896
59
I 143
Fe                 8.811442   11.099025    5.176802
N                 9.973669   11.174239    6.929747
C                11.137339   10.493518    6.929002
C                11.981419   10.520405    8.033776
C                11.581948   11.225963    9.164219
C                10.366090   11.899678    9.163062
C                 9.589010   11.872716    8.007845
H                10.045067   12.470247   10.023425
H                12.216718   11.249459   10.041165
H                12.914975    9.976664    8.031875
C                 6.793836   11.611526    3.152628
I                11.872830   12.870461    4.191598
I                 6.954456   14.789422    4.421150
I                 9.136352    7.905817    7.950195
I                 8.670389    8.489784    2.637378
N                 8.084010   12.998631    6.557569
C                11.378359    9.668271    5.734966
N                 9.134051   11.990124    3.324817
N                 6.923944   11.272418    4.486648
C                 7.111453   13.875854    6.344303
C                 8.010941   11.945783    2.495117
N                 7.298065    9.970246    6.742646
C                 6.264704   14.339106    7.353334
H                 5.469989   15.035963    7.126284
C                 8.365683   12.666450    7.841796
N                10.332945    9.593855    4.865635
C                10.286484   12.468569    2.808748
C                 6.095885   10.594759    6.606689
C                 6.488748   13.899458    8.651625
H                 5.837726   14.220525    9.455620
C                 5.820051   11.088271    5.261963
C                 8.135100   12.243004    1.127775
H                 7.270233   12.158532    0.483385
C                 4.396643   11.549757    3.381423
H                 3.405257   11.649826    2.957581
C                12.635198    8.124588    4.406238
H                13.540625    7.561831    4.214145
C                12.547584    8.956081    5.519266
H                13.379143    9.040052    6.203852
C                 5.200441   10.718344    7.667782
H                 4.277240   11.266197    7.536735
C                 7.529511    9.323440    7.882184
C                 4.550922   11.252215    4.754833
H                 3.686854   11.097974    5.386984
C                 5.513597   11.708064    2.586100
H                 5.406804   11.953982    1.537896
C                10.407022    8.750708    3.835070
C                 6.702174    9.402190    8.997333
H                 6.952066    8.879695    9.910021
C                 7.585708   13.083016    8.911508
H                 7.819411   12.764663    9.918307
C                 5.531396   10.152637    8.889450
H                 4.874060   10.259523    9.744042
C                11.543344    7.995819    3.557412
H                11.563783    7.324242    2.710659
C                10.459670   12.789949    1.486711
H                11.403341   13.173819    1.125972
C                 9.350543   12.631535    0.616734
H                 9.460704   12.849548   -0.438675
59
I 144
Fe                 7.598996   11.388673    6.523493
N                 9.167587   11.806483    7.722541
C                10.439165   11.387581    7.473124
C                11.487520   11.748012    8.289502
C                11.221571   12.511915    9.448274
C                 9.928402   12.911222    9.721470
C                 8.895118   12.591491    8.828688
H                 9.715749   13.509106   10.597762
H                12.029134   12.777283   10.119028
H                12.489053   11.399640    8.076454
C                 7.828040   11.024737    3.531528
I                 9.443058   15.091369    6.554422
I                 4.523105   13.241242    5.831077
I                 6.761919    9.741481    9.714641
I                 7.868519    7.375125    5.100579
N                 6.774055   12.823380    7.781438
C                10.563901   10.442381    6.369915
N                 8.890863   12.626613    4.921138
N                 7.055060   10.765432    4.595332
C                 5.564568   13.417827    7.695856
C                 9.003240   11.857217    3.807978
N                 5.944379   10.011286    6.844634
C                 5.015357   14.185856    8.690760
H                 4.044362   14.644251    8.568253
C                 7.567954   13.102699    8.894943
N                 9.411815    9.788638    6.055143
C                 9.824182   13.549227    5.130478
C                 5.220472    9.752852    5.720582
C                 5.776846   14.381561    9.870670
H                 5.363285   14.963041   10.685811
C                 5.894633   10.094480    4.458347
C                10.120159   11.886234    2.986018
H                10.189384   11.226609    2.131797
C                 6.255975    9.932511    2.097421
H                 5.939275    9.607035    1.114298
C                11.794346    9.208722    4.729721
H                12.703188    9.007893    4.175164
C                11.764862   10.190003    5.708340
H                12.647800   10.766107    5.949580
C                 3.974318    9.149891    5.785335
H                 3.399492    8.973416    4.887511
C                 5.484062    9.584431    8.020775
C                 5.451802    9.684433    3.205425
H                 4.520092    9.148782    3.094443
C                 7.467841   10.595132    2.257344
H                 8.101818   10.810791    1.408519
C                 9.500058    8.763188    5.212151
C                 4.243030    8.969509    8.167198
H                 3.902409    8.643455    9.139946
C                 7.048446   13.865829    9.953919
H                 7.655130   14.042285   10.832077
C                 3.471200    8.776793    7.028492
H                 2.494940    8.314013    7.106484
C                10.650665    8.444537    4.498538
H                10.660024    7.615801    3.804542
C                10.989257   13.643477    4.366808
H                11.733745   14.394371    4.591671
C                11.151517   12.765616    3.302695
H                12.054400   12.794107    2.705060
59
I 145
Fe                 7.612055   11.384089    6.517050
N                 9.169499   11.805478    7.728364
C                10.442454   11.387950    7.481749
C                11.487903   11.748908    8.301842
C                11.217532   12.511856    9.459914
C                 9.922731   12.910587    9.728996
C                 8.893096   12.590118    8.833191
H                 9.706906   13.508367   10.604607
H                12.022667   12.777662   10.133386
H                12.490661   11.402271    8.091675
C                 7.819525   11.029129    3.526005
I                 9.463598   15.079884    6.555251
I                 4.530806   13.235543    5.818278
I                 6.777623    9.733828    9.711863
I                 7.874691    7.386180    5.085599
N                 6.777039   12.818839    7.776691
C                10.570226   10.445163    6.377241
N                 8.895145   12.621876    4.917264
N                 7.049833   10.769524    4.592274
C                 5.566705   13.410365    7.686613
C                 8.999179   11.856238    3.800400
N                 5.951242   10.009554    6.844657
C                 5.011499   14.176754    8.680012
H                 4.039798   14.632619    8.553741
C                 7.564694   13.099568    8.893531
N                 9.417159    9.796096    6.053341
C                 9.833259   13.540072    5.125909
C                 5.220936    9.755255    5.723817
C                 5.767417   14.374289    9.862588
H                 5.349346   14.954819   10.676108
C                 5.888871   10.099154    4.459065
C                10.113070   11.883161    2.974357
H                10.175872   11.226482    2.117364
C                 6.239576    9.943026    2.096134
H                 5.918033    9.620442    1.113633
C                11.805494    9.212523    4.739579
H                12.716645    9.010616    4.189238
C                11.773771   10.190715    5.720987
H                12.657307   10.763085    5.968833
C                 3.973419    9.155550    5.792950
H                 3.394104    8.982673    4.897306
C                 5.494119    9.582849    8.022016
C                 5.440195    9.692579    3.207163
H                 4.507632    9.157828    3.098992
C                 7.453179   10.603396    2.252276
H                 8.083979   10.819689    1.401252
C                 9.507218    8.771719    5.208335
C                 4.251687    8.971698    8.173094
H                 3.914121    8.646089    9.147063
C                 7.039970   13.861373    9.950597
H                 7.643184   14.038878   10.830937
C                 3.474451    8.782196    7.037620
H                 2.497124    8.322314    7.119276
C                10.660779    8.451954    4.500495
H                10.671828    7.624692    3.804771
C                10.995563   13.631691    4.357850
H                11.744254   14.378540    4.582210
C                11.149850   12.756495    3.290345
H                12.050622   12.782780    2.689440
59
I 146
Fe                 7.625105   11.379647    6.510546
N                 9.171295   11.804205    7.734108
C                10.445622   11.387827    7.490476
C                11.488095   11.749211    8.314438
C                11.213299   12.511287    9.471684
C                 9.916877   12.909693    9.736443
C                 8.891002   12.588594    8.837534
H                 9.697885   13.507464   10.611294
H                12.015940   12.777426   10.147972
H                12.492041   11.404135    8.107316
C                 7.810885   11.033712    3.520609
I                 9.483920   15.068506    6.556082
I                 4.538903   13.231185    5.804986
I                 6.793061    9.726731    9.709283
I                 7.881125    7.396953    5.070216
N                 6.780073   12.814670    7.771647
C                10.576605   10.447428    6.384757
N                 8.899226   12.617390    4.913328
N                 7.044604   10.773636    4.589400
C                 5.569068   13.403568    7.676996
C                 8.994869   11.855619    3.792780
N                 5.958031   10.007979    6.844819
C                 5.007929   14.168261    8.668944
H                 4.035649   14.621816    8.538885
C                 7.561423   13.096511    8.891874
N                 9.422718    9.802974    6.051561
C                 9.842074   13.531197    5.121253
C                 5.221504    9.757543    5.727186
C                 5.758161   14.367256    9.854262
H                 5.335612   14.946754   10.666205
C                 5.883203   10.103710    4.459959
C                10.105587   11.880706    2.962496
H                10.161942   11.227090    2.102710
C                 6.223138    9.953609    2.095051
H                 5.896741    9.633955    1.113196
C                11.816948    9.215913    4.749732
H                12.730467    9.012985    4.203729
C                11.782799   10.190948    5.733957
H                12.666823   10.759618    5.988499
C                 3.972777    9.160819    5.800676
H                 3.389111    8.991290    4.907216
C                 5.504114    9.581410    8.023389
C                 5.428663    9.700628    3.209108
H                 4.495298    9.166706    3.103755
C                 7.438372   10.611894    2.247370
H                 8.065887   10.828993    1.394128
C                 9.514732    8.779787    5.204451
C                 4.260436    8.973759    8.179090
H                 3.925934    8.648588    9.154268
C                 7.031550   13.856914    9.947073
H                 7.631215   14.035209   10.829676
C                 3.477946    8.787202    7.046836
H                 2.499680    8.329984    7.132122
C                10.671287    8.458964    4.502509
H                10.684153    7.633235    3.805000
C                11.001471   13.620385    4.348681
H                11.754315   14.363205    4.572513
C                11.147704   12.748054    3.277682
H                12.046247   12.772328    2.673373
59
I 147
Fe                 7.638164   11.375459    6.503797
N                 9.172967   11.802748    7.739691
C                10.448715   11.387481    7.499120
C                11.488160   11.749352    8.327019
C                11.208950   12.510555    9.483343
C                 9.910858   12.908656    9.743706
C                 8.888844   12.586905    8.841714
H                 9.688689   13.506471   10.617742
H                12.009053   12.777052   10.162468
H                12.493292   11.405826    8.122998
C                 7.802311   11.038105    3.515190
I                 9.503615   15.057150    6.556674
I                 4.547273   13.228670    5.791618
I                 6.808289    9.719869    9.706740
I                 7.887887    7.407571    5.054627
N                 6.783102   12.810927    7.766457
C                10.583074   10.449427    6.392335
N                 8.903076   12.612913    4.909191
N                 7.039484   10.777531    4.586525
C                 5.571571   13.397446    7.667369
C                 8.990435   11.855059    3.785017
N                 5.964712   10.006701    6.844977
C                 5.004547   14.160107    8.658141
H                 4.031774   14.611530    8.524419
C                 7.558089   13.093385    8.890131
N                 9.428510    9.809554    6.049701
C                 9.850507   13.522462    5.116395
C                 5.222070    9.759975    5.730560
C                 5.748994   14.359948    9.846277
H                 5.321987   14.938084   10.656859
C                 5.877637   10.108102    4.460877
C                10.097916   11.878605    2.950447
H                10.147924   11.228119    2.087892
C                 6.206890    9.963759    2.094082
H                 5.875702    9.646913    1.112924
C                11.828751    9.219011    4.760164
H                12.744682    9.015056    4.218625
C                11.791995   10.190890    5.747140
H                12.676390   10.755917    6.008429
C                 3.972145    9.166239    5.808405
H                 3.384232    8.999935    4.917124
C                 5.513971    9.580289    8.024756
C                 5.417280    9.708374    3.211133
H                 4.483111    9.175300    3.108613
C                 7.423690   10.620067    2.242513
H                 8.047891   10.837957    1.387046
C                 9.522637    8.787546    5.200513
C                 4.269081    8.976124    8.185063
H                 3.937619    8.651377    9.161422
C                 7.023151   13.852001    9.943727
H                 7.619215   14.030627   10.828695
C                 3.481386    8.792463    7.056036
H                 2.502212    8.337891    7.144952
C                10.682221    8.465645    4.504657
H                10.697050    7.641417    3.805417
C                11.006924   13.609455    4.339295
H                11.763791   14.348336    4.562589
C                11.145192   12.740126    3.264770
H                12.041453   12.762609    2.657022
59
I 148
Fe                 7.651234   11.371668    6.496600
N                 9.174487   11.801204    7.745013
C                10.451745   11.387137    7.507508
C                11.488148   11.749715    8.339318
C                11.204578   12.510042    9.494608
C                 9.904718   12.907691    9.750605
C                 8.886642   12.585102    8.845663
H                 9.679367   13.505625   10.623754
H                12.002125   12.777062   10.176498
H                12.494477   11.407828    8.138363
C                 7.793951   11.042052    3.509569
I                 9.522436   15.045772    6.556790
I                 4.555396   13.228066    5.778905
I                 6.823244    9.713115    9.704097
I                 7.895002    7.418138    5.038868
N                 6.786020   12.807678    7.761288
C                10.589667   10.451343    6.399892
N                 8.906696   12.608253    4.904724
N                 7.034561   10.781058    4.583441
C                 5.574012   13.391897    7.658211
C                 8.985988   11.854337    3.776986
N                 5.971258   10.005857    6.844957
C                 5.001179   14.151957    8.648300
H                 4.027894   14.601272    8.511251
C                 7.554653   13.090131    8.888420
N                 9.434538    9.816050    6.047661
C                 9.858503   13.513744    5.111224
C                 5.222573    9.762739    5.733763
C                 5.739877   14.351957    9.839226
H                 5.308485   14.928223   10.648818
C                 5.872177   10.112338    4.461624
C                10.090232   11.876642    2.938188
H                10.134085   11.229327    2.072910
C                 6.190980    9.973192    2.093067
H                 5.855098    9.658947    1.112672
C                11.840998    9.221721    4.771046
H                12.759423    9.016614    4.234207
C                11.801418   10.190591    5.760554
H                12.686079   10.752028    6.028622
C                 3.971382    9.172182    5.815967
H                 3.379329    9.009007    4.926849
C                 5.523606    9.579687    8.025942
C                 5.406080    9.715746    3.213055
H                 4.471048    9.183637    3.113375
C                 7.409327   10.627553    2.237546
H                 8.030252   10.846086    1.379861
C                 9.530973    8.795093    5.196573
C                 4.277441    8.979182    8.190844
H                 3.948954    8.654914    9.168367
C                 7.014814   13.846352    9.940875
H                 7.607319   14.024752   10.828261
C                 3.484564    8.798464    7.065062
H                 2.504445    8.346664    7.157611
C                10.693660    8.471918    4.507140
H                10.710612    7.649026    3.806382
C                11.011918   13.598793    4.329658
H                11.772618   14.333889    4.552426
C                11.142439   12.732549    3.251639
H                12.036416   12.753464    2.640487
59
I 149
Fe                 7.664341   11.367897    6.489064
N                 9.175902   11.799621    7.749984
C                10.454785   11.386943    7.515462
C                11.488173   11.750684    8.351036
C                11.200326   12.510163    9.505120
C                 9.898536   12.907051    9.756897
C                 8.884464   12.583233    8.849280
H                 9.670013   13.505211   10.629068
H                11.995335   12.778041   10.189602
H                12.495741   11.410666    8.153027
C                 7.785796   11.045785    3.503733
I                 9.540408   15.034544    6.556450
I                 4.562825   13.228818    5.767218
I                 6.837827    9.706135    9.701417
I                 7.902217    7.428772    5.023126
N                 6.788761   12.804743    7.756222
C                10.596374   10.453233    6.407373
N                 8.910071   12.603594    4.899953
N                 7.029777   10.784494    4.580116
C                 5.576257   13.386603    7.649692
C                 8.981548   11.853611    3.768731
N                 5.977699   10.005276    6.844742
C                 4.997727   14.143526    8.639606
H                 4.023852   14.590654    8.499637
C                 7.551092   13.086672    8.886727
N                 9.440689    9.822610    6.045427
C                 9.866133   13.505105    5.105843
C                 5.223018    9.765863    5.736743
C                 5.730809   14.343154    9.833178
H                 5.295152   14.917085   10.642145
C                 5.866827   10.116555    4.462166
C                10.082652   11.874816    2.925874
H                10.120552   11.230687    2.057937
C                 6.175523    9.981949    2.091984
H                 5.835124    9.669989    1.112420
C                11.853528    9.223844    4.782395
H                12.774499    9.017317    4.250507
C                11.811017   10.189911    5.774146
H                12.695908   10.747706    6.049000
C                 3.970428    9.178813    5.823276
H                 3.374295    9.018868    4.936296
C                 5.532996    9.579402    8.026912
C                 5.395162    9.722769    3.214842
H                 4.459292    9.191593    3.118021
C                 7.395345   10.634488    2.232462
H                 8.013075   10.853480    1.372584
C                 9.539535    8.802482    5.192679
C                 4.285441    8.982845    8.196339
H                 3.959826    8.659066    9.174982
C                 7.006590   13.839911    9.938504
H                 7.595658   14.017634   10.828287
C                 3.487391    8.805295    7.073791
H                 2.506240    8.356500    7.169938
C                10.705348    8.477678    4.510037
H                10.724497    7.655885    3.808055
C                11.016634   13.588312    4.320012
H                11.781042   14.319689    4.542337
C                11.139648   12.725184    3.238563
H                12.031423   12.744614    2.624161
59
I 150
Fe                 7.677383   11.362438    6.482118
N                 9.177386   11.797671    7.754683
C                10.458089   11.386959    7.522849
C                11.488562   11.753064    8.361708
C                11.196524   12.511947    9.514198
C                 9.892493   12.907304    9.762132
C                 8.882457   12.581166    8.852475
H                 9.660790   13.506071   10.633041
H                11.989083   12.781664   10.200757
H                12.497525   11.415591    8.166357
C                 7.777151   11.050434    3.497818
I                 9.557970   15.023693    6.556138
I                 4.569674   13.230534    5.756282
I                 6.852284    9.697646    9.698456
I                 7.909174    7.440078    5.006775
N                 6.791312   12.801404    7.751341
C                10.603410   10.455004    6.414855
N                 8.912961   12.599495    4.895231
N                 7.024270   10.789153    4.576589
C                 5.578423   13.381059    7.641558
C                 8.976675   11.853565    3.760551
N                 5.983834   10.004254    6.844379
C                 4.994410   14.134790    8.631529
H                 4.019975   14.579827    8.488802
C                 7.547409   13.082678    8.884976
N                 9.447061    9.829335    6.042887
C                 9.873536   13.496602    5.100763
C                 5.223040    9.769373    5.739496
C                 5.721963   14.333828    9.827533
H                 5.282245   14.905400   10.635971
C                 5.861006   10.121510    4.462540
C                10.074873   11.873302    2.913944
H                10.106838   11.232411    2.043371
C                 6.160101    9.990771    2.090894
H                 5.815543    9.680540    1.112236
C                11.866598    9.224739    4.794708
H                12.790249    9.016173    4.268317
C                11.821052   10.188363    5.788239
H                12.706231   10.742255    6.070012
C                 3.968935    9.186103    5.830281
H                 3.368585    9.030013    4.945454
C                 5.542096    9.578274    8.027630
C                 5.384117    9.730002    3.216540
H                 4.447698    9.199263    3.122600
C                 7.381192   10.641821    2.227386
H                 7.995937   10.860948    1.365398
C                 9.548354    8.809730    5.188746
C                 4.293103    8.985849    8.201400
H                 3.970368    8.662137    9.181015
C                 6.998600   13.832817    9.936238
H                 7.584413   14.009782   10.828281
C                 3.489772    8.812213    7.082063
H                 2.507534    8.366568    7.181691
C                10.717391    8.482554    4.513640
H                10.738784    7.661506    3.810866
C                11.021399   13.577605    4.311073
H                11.789702   14.304954    4.533206
C                11.136911   12.717620    3.226226
H                12.026690   12.735222    2.608887
59
I 151
Fe                 7.690308   11.355639    6.475630
N                 9.178843   11.795315    7.759294
C                10.461591   11.387225    7.529787
C                11.489249   11.756988    8.371481
C                11.193091   12.515392    9.522000
C                 9.886428   12.908353    9.766526
C                 8.880538   12.578786    8.855465
H                 9.651502   13.508046   10.635918
H                11.983281   12.787954   10.210119
H                12.499790   11.422864    8.178422
C                 7.768023   11.055880    3.491746
I                 9.575546   15.012839    6.555833
I                 4.576602   13.233357    5.745739
I                 6.866874    9.687372    9.695093
I                 7.915964    7.452213    4.989689
N                 6.793656   12.797791    7.746824
C                10.610749   10.456810    6.422434
N                 8.915608   12.595672    4.890490
N                 7.018070   10.794965    4.572818
C                 5.580536   13.375399    7.633803
C                 8.971428   11.854014    3.752301
N                 5.989764   10.002881    6.843839
C                 4.991110   14.125777    8.624069
H                 4.016160   14.568833    8.478685
C                 7.543460   13.078079    8.883397
N                 9.453621    9.836452    6.039987
C                 9.881004   13.487903    5.095872
C                 5.222666    9.773352    5.742046
C                 5.713100   14.323848    9.822381
H                 5.269443   14.892963   10.630397
C                 5.854715   10.127189    4.462747
C                10.066863   11.871944    2.902136
H                10.092793   11.234429    2.028882
C                 6.144626    9.999559    2.089786
H                 5.796216    9.690505    1.112120
C                11.880202    9.224723    4.807965
H                12.806656    9.013556    4.287599
C                11.831514   10.186117    5.802935
H                12.717040   10.735764    6.091883
C                 3.966912    9.194199    5.837080
H                 3.362157    9.042616    4.954463
C                 5.551066    9.576345    8.028066
C                 5.372887    9.737401    3.218178
H                 4.436177    9.206647    3.127189
C                 7.366809   10.649410    2.222256
H                 7.978745   10.868304    1.358203
C                 9.557444    8.817109    5.184652
C                 4.300574    8.988281    8.206078
H                 3.980798    8.664186    9.186531
C                 6.990611   13.824903    9.934304
H                 7.573238   14.000960   10.828559
C                 3.491761    8.819381    7.090001
H                 2.508366    8.377086    7.193054
C                10.729777    8.486875    4.517828
H                10.753480    7.666256    3.814649
C                11.026412   13.566357    4.302601
H                11.798846   14.289322    4.524754
C                11.134269   12.709620    3.214311
H                12.022180   12.725062    2.594234
59
I 152
Fe                 7.703194   11.349292    6.468591
N                 9.179969   11.792717    7.763952
C                10.464933   11.387645    7.536485
C                11.489862   11.761837    8.380855
C                11.189665   12.519535    9.529195
C                 9.880014   12.909587    9.770617
C                 8.878480   12.576068    8.858514
H                 9.641835   13.510260   10.638423
H                11.977497   12.795410   10.218648
H                12.502084   11.431613    8.189739
C                 7.759296   11.060822    3.485347
I                 9.592898   15.001519    6.555115
I                 4.583520   13.237239    5.735819
I                 6.881752    9.676076    9.691416
I                 7.922893    7.464520    4.972711
N                 6.795707   12.794655    7.742759
C                10.618054   10.458854    6.430087
N                 8.918416   12.591405    4.885357
N                 7.012296   10.800418    4.568771
C                 5.582384   13.370061    7.626701
C                 8.966399   11.854146    3.743620
N                 5.995887   10.001820    6.843061
C                 4.987465   14.116477    8.617764
H                 4.011903   14.557426    8.470057
C                 7.539050   13.073091    8.882239
N                 9.460081    9.844089    6.036788
C                 9.888622   13.478721    5.090688
C                 5.222417    9.777774    5.744426
C                 5.703868   14.312916    9.818296
H                 5.256308   14.879096   10.626219
C                 5.848703   10.132765    4.462767
C                10.059072   11.870448    2.889946
H                10.079013   11.236458    2.013970
C                 6.129593   10.007490    2.088598
H                 5.777379    9.699356    1.112005
C                11.893807    9.224785    4.821391
H                12.823034    9.010878    4.307154
C                11.841979   10.183784    5.817838
H                12.727875   10.728911    6.114170
C                 3.964785    9.203302    5.843810
H                 3.355598    9.056413    4.963438
C                 5.560156    9.574752    8.028266
C                 5.361976    9.744388    3.219741
H                 4.424896    9.213754    3.131806
C                 7.352875   10.656132    2.216921
H                 7.962015   10.874565    1.350765
C                 9.566556    8.824865    5.180346
C                 4.307966    8.991585    8.210596
H                 3.991118    8.667138    9.191876
C                 6.982330   13.815941    9.933181
H                 7.561757   13.990573   10.829730
C                 3.493515    8.827845    7.097875
H                 2.508789    8.389364    7.204451
C                10.742073    8.491376    4.522022
H                10.768119    7.671023    3.818635
C                11.031585   13.554714    4.293920
H                11.808114   14.273261    4.516169
C                11.131830   12.701383    3.202125
H                12.017887   12.714731    2.579357
59
I 153
Fe                 7.716112   11.343651    6.460828
N                 9.180707   11.789871    7.768813
C                10.468028   11.388156    7.543001
C                11.490392   11.767634    8.389877
C                11.186266   12.524304    9.535787
C                 9.873204   12.910988    9.774475
C                 8.876308   12.573006    8.861699
H                 9.631775   13.512677   10.640639
H                11.971754   12.803926   10.226354
H                12.504394   11.441898    8.200276
C                 7.751432   11.064754    3.478707
I                 9.610004   14.989660    6.553930
I                 4.590567   13.242166    5.726437
I                 6.896684    9.664150    9.687647
I                 7.929837    7.476494    4.956816
N                 6.797526   12.792273    7.739103
C                10.625089   10.461189    6.437859
N                 8.921544   12.586460    4.879865
N                 7.007479   10.804868    4.564566
C                 5.583982   13.365167    7.620212
C                 8.961914   11.853637    3.734577
N                 6.002268   10.001261    6.842124
C                 4.983374   14.106816    8.612678
H                 4.007028   14.545393    8.463039
C                 7.534103   13.067773    8.881526
N                 9.466105    9.852262    6.033537
C                 9.896524   13.468868    5.085291
C                 5.222493    9.782551    5.746671
C                 5.694110   14.300874    9.815336
H                 5.242631   14.863496   10.623560
C                 5.843329   10.137893    4.462659
C                10.051862   11.868560    2.877508
H                10.065948   11.238203    1.998800
C                 6.115314   10.014368    2.087363
H                 5.759242    9.707101    1.111896
C                11.906749    9.225587    4.834203
H                12.838529    9.009116    4.325719
C                11.852041   10.181681    5.832484
H                12.738357   10.722066    6.136218
C                 3.962760    9.213320    5.850471
H                 3.349232    9.071098    4.972336
C                 5.569315    9.573853    8.028330
C                 5.351657    9.750826    3.221259
H                 4.413972    9.220740    3.136430
C                 7.339787   10.661621    2.211448
H                 7.946105   10.879469    1.343153
C                 9.575246    8.833112    5.175917
C                 4.315223    8.996144    8.215029
H                 4.001179    8.671534    9.197147
C                 6.973659   13.805821    9.932933
H                 7.549820   13.978424   10.831905
C                 3.495090    8.837782    7.105713
H                 2.508858    8.403602    7.215888
C                10.753591    8.496545    4.525745
H                10.781887    7.676397    3.822224
C                11.037093   13.542508    4.285180
H                11.817633   14.256648    4.507634
C                11.129888   12.692732    3.189834
H                12.014139   12.704096    2.564470
59
I 154
Fe                 7.729081   11.338089    6.452658
N                 9.181172   11.786644    7.774071
C                10.470942   11.388656    7.549442
C                11.490998   11.774589    8.398568
C                11.183024   12.529918    9.541655
C                 9.866034   12.912676    9.778080
C                 8.874134   12.569524    8.865053
H                 9.621355   13.515465   10.642504
H                11.966180   12.813909   10.233040
H                12.506912   11.454088    8.209967
C                 7.744416   11.067797    3.472014
I                 9.627209   14.977239    6.552493
I                 4.598091   13.248153    5.717238
I                 6.911382    9.651534    9.683983
I                 7.936650    7.487971    4.942384
N                 6.799209   12.790538    7.735785
C                10.631802   10.463771    6.445889
N                 8.925069   12.580817    4.874265
N                 7.003574   10.808425    4.560376
C                 5.585495   13.360664    7.614062
C                 8.958005   11.852494    3.725405
N                 6.008791   10.001039    6.841176
C                 4.978949   14.096836    8.608464
H                 4.001685   14.532812    8.457163
C                 7.528601   13.062031    8.881191
N                 9.471529    9.860895    6.030486
C                 9.904926   13.458149    5.079986
C                 5.222834    9.787596    5.748862
C                 5.683835   14.287813    9.813151
H                 5.228400   14.846363   10.621974
C                 5.838535   10.142660    4.462542
C                10.045300   11.866154    2.865085
H                10.053597   11.239561    1.983616
C                 6.101733   10.020474    2.086183
H                 5.741733    9.714103    1.111875
C                11.918706    9.227588    4.845898
H                12.852705    9.008969    4.342463
C                11.861534   10.179978    5.846625
H                12.748338   10.715430    6.157673
C                 3.960839    9.224029    5.857067
H                 3.343097    9.086457    4.981135
C                 5.578403    9.573389    8.028370
C                 5.341863    9.756933    3.222822
H                 4.403328    9.227847    3.141106
C                 7.327510   10.666082    2.205997
H                 7.931008   10.883241    1.335546
C                 9.583285    8.841909    5.171391
C                 4.322263    9.001571    8.219394
H                 4.010874    8.676900    9.202326
C                 6.964603   13.794560    9.933362
H                 7.537393   13.964635   10.834880
C                 3.496494    8.848797    7.113473
H                 2.508631    8.419281    7.227240
C                10.763961    8.502740    4.528652
H                10.794353    7.682822    3.824964
C                11.043203   13.529395    4.276751
H                11.827772   14.239012    4.499574
C                11.128637   12.683342    3.177780
H                12.011159   12.692713    2.549953
59
I 155
Fe                 7.742136   11.332160    6.444318
N                 9.181539   11.782969    7.779905
C                10.473749   11.388989    7.556001
C                11.491814   11.782710    8.407126
C                11.180007   12.536447    9.546852
C                 9.858547   12.914750    9.781490
C                 8.872084   12.565615    8.868571
H                 9.610586   13.518772   10.644028
H                11.960820   12.825539   10.238733
H                12.509770   11.468228    8.219030
C                 7.738193   11.070012    3.465391
I                 9.644836   14.964197    6.550856
I                 4.606562   13.255423    5.707729
I                 6.925525    9.638614    9.680662
I                 7.943376    7.498817    4.929481
N                 6.800896   12.789444    7.732624
C                10.638196   10.466556    6.454305
N                 8.929092   12.574355    4.868727
N                 7.000503   10.811198    4.556323
C                 5.587076   13.356520    7.607924
C                 8.954681   11.850659    3.716233
N                 6.015316   10.001151    6.840382
C                 4.974198   14.086382    8.604806
H                 3.995864   14.519472    8.452039
C                 7.522564   13.055831    8.881104
N                 9.476311    9.869845    6.027819
C                 9.914051   13.446303    5.074972
C                 5.223359    9.792907    5.751116
C                 5.672931   14.273565    9.811462
H                 5.213396   14.827463   10.621160
C                 5.834252   10.147128    4.462545
C                10.039394   11.863066    2.852803
H                10.041877   11.240420    1.968506
C                 6.088757   10.025916    2.085179
H                 5.724747    9.720494    1.112064
C                11.929571    9.231351    4.856010
H                12.865391    9.011308    4.356629
C                11.870388   10.178978    5.860029
H                12.757718   10.709424    6.178196
C                 3.958974    9.235358    5.863680
H                 3.337177    9.102390    4.989895
C                 5.587230    9.573398    8.028558
C                 5.332517    9.762793    3.224567
H                 4.392896    9.235148    3.145965
C                 7.315961   10.669594    2.200689
H                 7.916644   10.885942    1.328069
C                 9.590658    8.851296    5.166717
C                 4.328935    9.007826    8.223806
H                 4.020004    8.683209    9.207521
C                 6.955102   13.782075    9.934283
H                 7.524352   13.949171   10.838496
C                 3.497660    8.860772    7.121214
H                 2.508080    8.436196    7.238519
C                10.773106    8.510331    4.530411
H                10.805475    7.690745    3.826433
C                11.050151   13.514989    4.268840
H                11.838850   14.219864    4.492215
C                11.128211   12.672862    3.166136
H                12.009087   12.680133    2.535985
59
I 156
Fe                 7.755321   11.326183    6.435930
N                 9.181958   11.778902    7.786368
C                10.476364   11.388547    7.563369
C                11.492555   11.790407    8.416720
C                11.176714   12.542609    9.552586
C                 9.850642   12.916755    9.785264
C                 8.870033   12.561489    8.872178
H                 9.599288   13.522207   10.645704
H                11.955037   12.836929   10.245053
H                12.512536   11.481958    8.229238
C                 7.732457   11.071637    3.458911
I                 9.663424   14.950457    6.549065
I                 4.616557   13.264369    5.696726
I                 6.939416    9.626489    9.678022
I                 7.950342    7.508947    4.917286
N                 6.802801   12.789195    7.728897
C                10.644320   10.469053    6.463378
N                 8.933789   12.567058    4.863242
N                 6.998156   10.813268    4.552551
C                 5.588985   13.353164    7.600872
C                 8.951770   11.848294    3.706973
N                 6.022001   10.001668    6.840026
C                 4.969275   14.075964    8.600497
H                 3.989840   14.506057    8.446203
C                 7.516209   13.049576    8.880752
N                 9.480740    9.878480    6.025748
C                 9.923936   13.433526    5.069965
C                 5.224212    9.798336    5.753797
C                 5.661391   14.258643    9.809347
H                 5.197420   14.807309   10.620070
C                 5.830414   10.151338    4.462939
C                10.033618   11.859787    2.840129
H                10.030027   11.241424    1.952840
C                 6.075809   10.031232    2.084549
H                 5.707499    9.727025    1.112673
C                11.939751    9.236805    4.864838
H                12.877111    9.016279    4.368611
C                11.878737   10.178574    5.873107
H                12.766512   10.704072    6.198330
C                 3.957507    9.246757    5.870761
H                 3.331780    9.118117    4.999128
C                 5.596165    9.573963    8.029236
C                 5.323320    9.768636    3.226791
H                 4.382398    9.242832    3.151390
C                 7.304560   10.672709    2.195590
H                 7.902219   10.888337    1.320693
C                 9.597773    8.860917    5.161904
C                 4.335808    9.014545    8.228709
H                 4.029283    8.690056    9.213209
C                 6.945036   13.768888    9.935042
H                 7.510388   13.932469   10.842236
C                 3.499170    8.872979    7.129441
H                 2.507960    8.453238    7.250292
C                10.781639    8.519201    4.531085
H                10.816023    7.700268    3.826444
C                11.057622   13.499832    4.260667
H                11.850491   14.199890    4.484522
C                11.128007   12.662018    3.153992
H                12.007025   12.667408    2.521246
59
I 157
Fe                 7.768527   11.321228    6.427502
N                 9.182266   11.774556    7.793206
C                10.478415   11.386449    7.572412
C                11.492362   11.794754    8.429061
C                11.172034   12.545853    9.560939
C                 9.841942   12.917518    9.790303
C                 8.867407   12.557418    8.875771
H                 9.587009   13.524477   10.648515
H                11.947511   12.844236   10.254865
H                12.514093   11.490885    8.243343
C                 7.726549   11.073414    3.452577
I                 9.684135   14.935790    6.547427
I                 4.628243   13.275258    5.682872
I                 6.954519    9.616004    9.676122
I                 7.958063    7.518686    4.903557
N                 6.804988   12.790040    7.723622
C                10.650196   10.470421    6.473344
N                 8.939368   12.559308    4.857585
N                 6.996236   10.815088    4.549182
C                 5.591366   13.351360    7.591702
C                 8.948852   11.846036    3.697321
N                 6.029362   10.002592    6.840377
C                 4.964409   14.066868    8.593712
H                 3.984105   14.494282    8.437403
C                 7.509804   13.044043    8.879408
N                 9.485397    9.885909    6.024200
C                 9.934561   13.420556    5.064235
C                 5.225707    9.803698    5.757415
C                 5.649361   14.244547    9.805352
H                 5.180503   14.787737   10.616948
C                 5.826849   10.155592    4.464092
C                10.026935   11.857486    2.825982
H                10.016624   11.243912    1.935439
C                 6.061833   10.037542    2.084548
H                 5.688620    9.735109    1.113989
C                11.950258    9.242882    4.873791
H                12.889250    9.022676    4.380555
C                11.886930   10.178066    5.887041
H                12.774816   10.698795    6.219718
C                 3.957085    9.257353    5.879072
H                 3.327330    9.132577    5.009779
C                 5.606342    9.574776    8.030744
C                 5.313719    9.775045    3.229909
H                 4.371350    9.251340    3.157961
C                 7.292222   10.676648    2.190707
H                 7.886294   10.891975    1.313276
C                 9.605449    8.870138    5.156848
C                 4.344370    9.020633    8.234718
H                 4.040662    8.696041    9.220047
C                 6.934233   13.756330    9.934604
H                 7.495097   13.915918   10.845198
C                 3.502284    8.884021    7.139005
H                 2.509812    8.468389    7.263620
C                10.790924    8.528558    4.531290
H                10.827647    7.710895    3.825287
C                11.064948   13.485309    4.250587
H                11.861916   14.180749    4.474373
C                11.126815   12.652502    3.139502
H                12.003238   12.656797    2.503170
59
I 158
Fe                 7.781603   11.317895    6.418939
N                 9.182114   11.770040    7.799995
C                10.479631   11.382568    7.583267
C                11.490606   11.794875    8.444606
C                11.165220   12.545492    9.572574
C                 9.831958   12.916701    9.796714
C                 8.863632   12.553545    8.879166
H                 9.573163   13.525177   10.652599
H                11.937389   12.846348   10.269136
H                12.513765   11.493640    8.262290
C                 7.720006   11.075950    3.446228
I                 9.707976   14.919872    6.546041
I                 4.641443   13.288403    5.665562
I                 6.972609    9.606534    9.674626
I                 7.966790    7.528642    4.886661
N                 6.807216   12.791978    7.716350
C                10.655934   10.470277    6.484331
N                 8.946011   12.551432    4.851354
N                 6.994513   10.817206    4.546162
C                 5.594028   13.351411    7.579877
C                 8.945642   11.844374    3.686859
N                 6.038008   10.003761    6.841503
C                 4.959469   14.059660    8.583602
H                 3.978688   14.485000    8.424576
C                 7.503196   13.039504    8.876712
N                 9.490743    9.891913    6.022886
C                 9.946021   13.407868    5.057037
C                 5.228094    9.809071    5.762278
C                 5.636622   14.231854    9.798830
H                 5.162366   14.769464   10.611006
C                 5.823410   10.160303    4.466193
C                10.018632   11.856944    2.809429
H                10.000652   11.248766    1.915333
C                 6.046105   10.045510    2.085331
H                 5.667206    9.745446    1.116237
C                11.962080    9.247968    4.884761
H                12.903164    9.028237    4.395349
C                11.895436   10.176461    5.903167
H                12.783004   10.692418    6.244176
C                 3.958051    9.267072    5.889208
H                 3.323858    9.145885    5.022640
C                 5.618891    9.575321    8.033191
C                 5.303317    9.782467    3.234202
H                 4.359439    9.260953    3.166165
C                 7.278200   10.682161    2.185959
H                 7.867903   10.897698    1.305620
C                 9.614335    8.878572    5.151626
C                 4.355871    9.025363    8.242224
H                 4.055783    8.700127    9.228442
C                 6.922293   13.744876    9.932498
H                 7.477956   13.899989   10.846975
C                 3.507869    8.893393    7.150567
H                 2.514592    8.480992    7.279404
C                10.802064    8.537298    4.532153
H                10.841635    7.721474    3.824171
C                11.071781   13.472301    4.237248
H                11.872744   14.163461    4.460100
C                11.123845   12.645415    3.121190
H                11.996570   12.649742    2.479804
59
I 159
Fe                 7.794431   11.316398    6.410057
N                 9.181204   11.765433    7.806362
C                10.479883   11.377076    7.595617
C                11.487062   11.791224    8.462947
C                11.156136   12.542069    9.587003
C                 9.820451   12.914622    9.804031
C                 8.858493   12.549959    8.882144
H                 9.557505   13.524690   10.657439
H                11.924538   12.844023   10.287267
H                12.511369   11.490809    8.285693
C                 7.712526   11.079955    3.439520
I                 9.735438   14.902594    6.544905
I                 4.655155   13.302973    5.645665
I                 6.994821    9.597099    9.672979
I                 7.976211    7.539440    4.865609
N                 6.809123   12.794849    7.707299
C                10.661555   10.468419    6.496479
N                 8.953757   12.543893    4.844118
N                 6.992842   10.820200    4.543181
C                 5.596542   13.353051    7.565824
C                 8.941926   11.843937    3.675138
N                 6.048381   10.005039    6.843102
C                 4.954231   14.054290    8.570572
H                 3.973333   14.478128    8.408252
C                 7.496165   13.035962    8.872681
N                 9.496824    9.896747    6.021404
C                 9.958401   13.395822    5.047909
C                 5.231595    9.814546    5.768202
C                 5.623141   14.220711    9.789989
H                 5.143145   14.752797   10.602433
C                 5.820032   10.165915    4.469026
C                10.008276   11.858957    2.789812
H                 9.981487   11.256944    1.891801
C                 6.028214   10.055917    2.086679
H                 5.642749    9.758891    1.119236
C                11.975820    9.249859    4.899877
H                12.919742    9.029675    4.416188
C                11.904577   10.172305    5.922841
H                12.791461   10.683013    6.273505
C                 3.960673    9.275932    5.901124
H                 3.321450    9.158257    5.037779
C                 5.634548    9.575131    8.036252
C                 5.291906    9.791450    3.239500
H                 4.346526    9.272095    3.175920
C                 7.262049   10.690113    2.181034
H                 7.846474   10.906478    1.297375
C                 9.624569    8.885953    5.146475
C                 4.371097    9.028192    8.251023
H                 4.075638    8.701523    9.238157
C                 6.909174   13.734635    9.928761
H                 7.459067   13.884920   10.847467
C                 3.516473    8.900807    7.164078
H                 2.522877    8.490713    7.297712
C                10.815485    8.543923    4.535161
H                10.858454    7.730089    3.825084
C                11.078033   13.461344    4.219998
H                11.882960   14.148488    4.441027
C                11.118700   12.641570    3.098256
H                11.986445   12.647225    2.450158
59
I 160
Fe                 7.810865   11.322453    6.397527
N                 9.180983   11.763284    7.806026
C                10.479776   11.358992    7.619042
C                11.475657   11.762217    8.503482
C                11.135316   12.520326    9.620564
C                 9.800559   12.906507    9.815290
C                 8.848956   12.550157    8.879595
H                 9.530129   13.519058   10.664583
H                11.895606   12.815012   10.332642
H                12.499303   11.449019    8.346225
C                 7.695308   11.101062    3.424501
I                 9.786354   14.878377    6.547615
I                 4.670634   13.317031    5.609032
I                 7.045745    9.587358    9.669357
I                 7.986424    7.557968    4.813899
N                 6.811884   12.801378    7.685312
C                10.672493   10.445169    6.526331
N                 8.967554   12.543440    4.826631
N                 6.994220   10.828165    4.536301
C                 5.600084   13.360358    7.535950
C                 8.928259   11.864860    3.646214
N                 6.074114   10.003963    6.845339
C                 4.949552   14.058635    8.536873
H                 3.969855   14.482603    8.367861
C                 7.489811   13.040281    8.857117
N                 9.511773    9.892636    6.019541
C                 9.971461   13.398561    5.019131
C                 5.246848    9.816592    5.778197
C                 5.608562   14.221975    9.762810
H                 5.121404   14.751105   10.572932
C                 5.819475   10.176442    4.473700
C                 9.967687   11.907919    2.729862
H                 9.919706   11.324477    1.820659
C                 5.988737   10.092825    2.087553
H                 5.587271    9.807528    1.123082
C                12.013077    9.187734    4.981772
H                12.967812    8.943140    4.532139
C                11.927331   10.119018    5.994906
H                12.813202   10.612670    6.371237
C                 3.979068    9.273274    5.921360
H                 3.331152    9.157571    5.064356
C                 5.674156    9.567026    8.040779
C                 5.271711    9.814762    3.248868
H                 4.324702    9.297412    3.194349
C                 7.223293   10.727201    2.168847
H                 7.790872   10.955595    1.277340
C                 9.647415    8.875822    5.152486
C                 4.414713    9.014076    8.265164
H                 4.130345    8.681151    9.253454
C                 6.893015   13.736144    9.910591
H                 7.434571   13.882791   10.834810
C                 3.549466    8.889249    7.186714
H                 2.558974    8.474349    7.328315
C                10.850463    8.505585    4.582073
H                10.899259    7.687435    3.877435
C                11.066367   13.489474    4.160029
H                11.872061   14.178587    4.371768
C                11.079458   12.695354    3.020128
H                11.926293   12.723919    2.345433
59
I 161
Fe                 7.822728   11.322829    6.388252
N                 9.178611   11.758454    7.812121
C                10.478412   11.353360    7.631257
C                11.470239   11.757405    8.521876
C                11.124424   12.515812    9.635248
C                 9.787766   12.903915    9.822422
C                 8.842362   12.546440    8.882313
H                 9.513256   13.518035   10.669214
H                11.880830   12.811059   10.351241
H                12.494781   11.444495    8.369875
C                 7.688154   11.105152    3.418162
I                 9.814170   14.860250    6.545241
I                 4.683950   13.332657    5.589222
I                 7.073661    9.572942    9.665177
I                 7.996362    7.570194    4.790768
N                 6.812713   12.804714    7.675991
C                10.676704   10.444043    6.537423
N                 8.975937   12.535798    4.818675
N                 6.992151   10.832670    4.533450
C                 5.601725   13.362907    7.521790
C                 8.925351   11.863569    3.634871
N                 6.085922   10.005134    6.846481
C                 4.943523   14.054005    8.523585
H                 3.964030   14.477070    8.351148
C                 7.481662   13.036498    8.852997
N                 9.517404    9.897529    6.017907
C                 9.984847   13.385707    5.009575
C                 5.250690    9.823276    5.784504
C                 5.594013   14.210606    9.753940
H                 5.101072   14.733933   10.564335
C                 5.815990   10.183219    4.476892
C                 9.959043   11.907366    2.712245
H                 9.902539   11.329612    1.799912
C                 5.971631   10.102447    2.089828
H                 5.564056    9.819285    1.127287
C                12.025072    9.192713    4.994120
H                12.982212    8.948863    4.549237
C                11.934496   10.117428    6.012297
H                12.818965   10.606727    6.397598
C                 3.981762    9.284442    5.934687
H                 3.327896    9.173351    5.081569
C                 5.692602    9.565836    8.043408
C                 5.260660    9.823917    3.254879
H                 4.312359    9.308437    3.205120
C                 7.208009   10.734105    2.164745
H                 7.770980   10.961997    1.270186
C                 9.657354    8.884272    5.146337
C                 4.432512    9.017009    8.274556
H                 4.153594    8.681955    9.263674
C                 6.878470   13.725105    9.906932
H                 7.413996   13.866145   10.835482
C                 3.559283    8.898624    7.201821
H                 2.568261    8.486988    7.349131
C                10.863176    8.514581    4.582875
H                10.915514    7.699142    3.875347
C                11.074256   13.476447    4.143676
H                11.884251   14.161075    4.353590
C                11.076206   12.688407    2.999470
H                11.918543   12.717117    2.319169
59
I 162
Fe                 7.834524   11.323624    6.378929
N                 9.176095   11.753818    7.818088
C                10.476723   11.347609    7.643886
C                11.464189   11.751703    8.541050
C                11.112644   12.510547    9.650768
C                 9.774378   12.900911    9.829888
C                 8.835216   12.542664    8.884973
H                 9.495624   13.516434   10.674230
H                11.864963   12.805916   10.371028
H                12.489501   11.438544    8.394763
C                 7.681005   11.109253    3.411884
I                 9.841911   14.842007    6.542352
I                 4.697781   13.348465    5.568506
I                 7.105343    9.554916    9.658764
I                 8.006590    7.582560    4.767997
N                 6.813372   12.807948    7.666154
C                10.680723   10.442935    6.548621
N                 8.984370   12.528290    4.810329
N                 6.990045   10.837461    4.530667
C                 5.603356   13.365689    7.506858
C                 8.922513   11.862160    3.623448
N                 6.098711   10.005601    6.847273
C                 4.937362   14.049658    8.509213
H                 3.958363   14.472302    8.332992
C                 7.473102   13.032364    8.848618
N                 9.523089    9.902279    6.016763
C                 9.998234   13.372999    4.999475
C                 5.254795    9.830249    5.791039
C                 5.578851   14.198938    9.744321
H                 5.079902   14.716347   10.554840
C                 5.812564   10.190174    4.480269
C                 9.950511   11.906455    2.694663
H                 9.885535   11.334224    1.779423
C                 5.954589   10.111826    2.092410
H                 5.540956    9.830607    1.131882
C                12.036798    9.198539    5.006016
H                12.996266    8.955823    4.565570
C                11.941349   10.116453    6.029461
H                12.824271   10.601549    6.423616
C                 3.984387    9.297057    5.949000
H                 3.323919    9.191448    5.100229
C                 5.712700    9.563752    8.045760
C                 5.249707    9.832972    3.261215
H                 4.300211    9.319211    3.216433
C                 7.192753   10.740790    2.160833
H                 7.751156   10.967935    1.263219
C                 9.667325    8.892925    5.140387
C                 4.451656    9.020273    8.284500
H                 4.178597    8.683007    9.274494
C                 6.863047   13.713394    9.902943
H                 7.392176   13.848362   10.836016
C                 3.569588    8.909624    7.218134
H                 2.577753    8.502291    7.371809
C                10.875871    8.524290    4.583402
H                10.931795    7.711881    3.872661
C                11.082151   13.463396    4.126860
H                11.896450   14.143537    4.334749
C                11.072972   12.681189    2.978646
H                11.910815   12.709893    2.292813
59
I 163
Fe                 7.846619   11.325987    6.368797
N                 9.173351   11.750649    7.823238
C                10.474346   11.341781    7.657668
C                11.456662   11.744824    8.562338
C                11.098698   12.504758    9.667999
C                 9.759086   12.897958    9.837796
C                 8.826734   12.539599    8.887086
H                 9.475446   13.514458   10.679779
H                11.846351   12.799637   10.393327
H                12.482518   11.430153    8.423156
C                 7.673899   11.114423    3.404567
I                 9.871653   14.823243    6.538188
I                 4.713887   13.366624    5.544159
I                 7.148945    9.527932    9.645868
I                 8.015296    7.594931    4.747000
N                 6.813595   12.811809    7.654586
C                10.683959   10.440708    6.561638
N                 8.993850   12.521146    4.800417
N                 6.988681   10.843330    4.527179
C                 5.604654   13.369140    7.489474
C                 8.919907   11.861592    3.610383
N                 6.115459   10.005060    6.847059
C                 4.929785   14.044859    8.492201
H                 3.951555   14.467401    8.311551
C                 7.463142   13.028085    8.843218
N                 9.527935    9.906279    6.017809
C                10.012610   13.360750    4.987305
C                 5.260713    9.838494    5.798115
C                 5.560874   14.185307    9.732978
H                 5.054864   14.695620   10.543618
C                 5.809651   10.198605    4.483756
C                 9.941361   11.907144    2.674595
H                 9.867198   11.341013    1.756267
C                 5.936302   10.123017    2.095168
H                 5.515862    9.844059    1.136937
C                12.047501    9.201771    5.020936
H                13.009258    8.959403    4.585331
C                11.947318   10.113461    6.049142
H                12.828697   10.594090    6.452210
C                 3.988487    9.312647    5.965941
H                 3.319644    9.214320    5.122785
C                 5.739053    9.559266    8.047210
C                 5.238230    9.843860    3.268146
H                 4.287369    9.332109    3.229135
C                 7.176504   10.748841    2.156254
H                 7.729724   10.975111    1.255210
C                 9.676161    8.900572    5.136924
C                 4.476851    9.022905    8.295714
H                 4.211371    8.682345    9.286640
C                 6.844722   13.699944    9.898059
H                 7.366446   13.827832   10.836264
C                 3.583508    8.922957    7.237563
H                 2.590604    8.521389    7.399330
C                10.887418    8.532121    4.586879
H                10.946643    7.722660    3.873040
C                11.090309   13.451382    4.107215
H                11.908957   14.127048    4.312669
C                11.069119   12.675669    2.954694
H                11.901797   12.704995    2.262618
59
I 164
Fe                 7.858138   11.341222    6.351464
N                 9.166699   11.760800    7.823576
C                10.465668   11.342201    7.675820
C                11.439957   11.742341    8.591374
C                11.072063   12.505694    9.690512
C                 9.730536   12.900324    9.847457
C                 8.808396   12.543051    8.886895
H                 9.438148   13.514059   10.688511
H                11.812517   12.799743   10.423554
H                12.465885   11.422523    8.464649
C                 7.668190   11.126131    3.387654
I                 9.914199   14.802329    6.523987
I                 4.737258   13.402368    5.504460
I                 7.286481    9.427575    9.569614
I                 8.005842    7.608748    4.742512
N                 6.806517   12.820461    7.636554
C                10.678254   10.436824    6.585155
N                 9.010481   12.514675    4.780244
N                 6.990885   10.859441    4.515654
C                 5.598690   13.376270    7.463142
C                 8.921136   11.863480    3.586225
N                 6.159575    9.999789    6.834821
C                 4.908555   14.035017    8.467457
H                 3.931659   14.457782    8.280293
C                 7.440808   13.022874    8.835036
N                 9.520897    9.911300    6.032788
C                10.036209   13.346735    4.964248
C                 5.276926    9.859935    5.805147
C                 5.522527   14.157889    9.718074
H                 5.004130   14.653502   10.530010
C                 5.807374   10.222227    4.484082
C                 9.934500   11.909708    2.641816
H                 9.847872   11.351901    1.719454
C                 5.910497   10.146832    2.095321
H                 5.479251    9.870961    1.140998
C                12.045211    9.188848    5.055171
H                13.008435    8.939616    4.626776
C                11.943182   10.100207    6.083230
H                12.824322   10.574576    6.494297
C                 4.001572    9.351193    5.998625
H                 3.310625    9.273885    5.170935
C                 5.812255    9.534393    8.035897
C                 5.221043    9.871805    3.274907
H                 4.266468    9.366025    3.246565
C                 7.156208   10.763333    2.144235
H                 7.702667   10.984060    1.237668
C                 9.670042    8.904744    5.151385
C                 4.548822    9.015165    8.310758
H                 4.306207    8.658547    9.301909
C                 6.806773   13.675293    9.892354
H                 7.316679   13.791270   10.838592
C                 3.624622    8.950119    7.275758
H                 2.629754    8.562673    7.458662
C                10.883128    8.528157    4.611716
H                10.942363    7.718404    3.898198
C                11.106680   13.436080    4.075511
H                11.931462   14.105188    4.277985
C                11.069773   12.668726    2.917534
H                11.896130   12.698050    2.217905
59
I 165
Fe                 7.872219   11.340356    6.343763
N                 9.165759   11.756569    7.827696
C                10.464226   11.331246    7.694291
C                11.429560   11.725153    8.622087
C                11.052579   12.489658    9.717198
C                 9.710913   12.890355    9.859536
C                 8.798136   12.537427    8.888745
H                 9.411597   13.503917   10.698296
H                11.785959   12.779563   10.458960
H                12.455354   11.400422    8.507189
C                 7.656623   11.134955    3.381847
I                 9.951508   14.778991    6.522982
I                 4.771511   13.429823    5.462089
I                 7.336149    9.391657    9.554665
I                 8.020958    7.623623    4.711331
N                 6.810230   12.824755    7.618073
C                10.684931   10.429145    6.602798
N                 9.019920   12.508728    4.769656
N                 6.989752   10.864444    4.515178
C                 5.606660   13.385431    7.432730
C                 8.913467   11.868419    3.571209
N                 6.180155    9.994555    6.838174
C                 4.906044   14.039521    8.433020
H                 3.932903   14.466760    8.236678
C                 7.431308   13.018896    8.824590
N                 9.531378    9.911710    6.034190
C                10.049156   13.337714    4.948215
C                 5.285558    9.865218    5.817420
C                 5.504730   14.151678    9.692003
H                 4.977489   14.642647   10.501066
C                 5.804778   10.229600    4.492604
C                 9.913647   11.923691    2.613218
H                 9.813525   11.376010    1.686175
C                 5.884558   10.163702    2.102915
H                 5.443635    9.892546    1.151671
C                12.063858    9.182032    5.082666
H                13.030856    8.930209    4.664389
C                11.954050   10.088540    6.114073
H                12.832539   10.556591    6.537871
C                 4.008943    9.364022    6.022139
H                 3.308659    9.295522    5.201488
C                 5.844030    9.522973    8.039974
C                 5.206446    9.884162    3.287993
H                 4.250926    9.379783    3.267201
C                 7.131366   10.778753    2.142091
H                 7.668757   11.002432    1.230880
C                 9.686188    8.909238    5.148632
C                 4.580272    9.010267    8.325833
H                 4.346819    8.648196    9.317198
C                 6.785929   13.665259    9.878750
H                 7.284763   13.773693   10.831794
C                 3.643685    8.958261    7.301264
H                 2.648358    8.576433    7.493294
C                10.903738    8.529679    4.621601
H                10.967562    7.723635    3.904293
C                11.107664   13.434102    4.045899
H                11.936247   14.099939    4.243690
C                11.053247   12.679110    2.880555
H                11.869363   12.715351    2.169308
59
I 166
Fe                 8.599903   11.205253    5.469117
N                10.066916   11.275854    6.934897
C                11.189133   10.554621    6.766046
C                12.214364   10.608529    7.701930
C                12.040465   11.400597    8.834338
C                10.864498   12.124057    9.006215
C                 9.889836   12.049420    8.015176
H                10.723263   12.752373    9.874407
H                12.821238   11.451679    9.583061
H                13.117830   10.030522    7.570289
C                 6.933828   11.498328    3.099706
I                11.593301   13.483020    4.837445
I                 6.426765   14.489411    4.734441
I                 9.070005    8.458076    8.480853
I                 7.882819    8.101847    3.336225
N                 8.075949   12.984911    6.779787
C                11.180331    9.678433    5.586830
N                 9.154025   12.152660    3.635155
N                 6.893023   11.181568    4.442322
C                 7.059390   13.841020    6.666983
C                 8.209201   11.944831    2.636450
N                 7.117729   10.093879    6.811895
C                 6.467110   14.463468    7.767281
H                 5.630003   15.133596    7.630448
C                 8.653306   12.841102    8.006573
N                 9.962361    9.532369    4.990732
C                10.307672   12.754259    3.285217
C                 5.843201   10.421805    6.424685
C                 6.993261   14.222435    9.028945
H                 6.543918   14.677206    9.903354
C                 5.712624   10.840889    5.040332
C                 8.520602   12.194336    1.291066
H                 7.787770   11.979643    0.524940
C                 4.565320   11.107042    2.945532
H                 3.652443   11.071619    2.364561
C                12.168414    8.116442    4.069324
H                13.029515    7.581054    3.688358
C                12.301300    8.996400    5.139100
H                13.261296    9.146686    5.612655
C                 4.759226   10.329517    7.298565
H                 3.776207   10.639817    6.971485
C                 7.262135    9.512090    8.010037
C                 4.534530   10.819049    4.324714
H                 3.605629   10.544452    4.805810
C                 5.769054   11.433247    2.336467
H                 5.799820   11.666918    1.280445
C                 9.832210    8.619356    4.027274
C                 6.237060    9.399284    8.938704
H                 6.414087    8.940612    9.901250
C                 8.132562   13.432030    9.147409
H                 8.599975   13.270022   10.108900
C                 4.966549    9.858272    8.582298
H                 4.149309    9.802538    9.291352
C                10.911853    7.897210    3.520187
H                10.764764    7.174631    2.729842
C                10.664209   13.037409    1.985320
H                11.603278   13.523502    1.762357
C                 9.754189   12.705987    0.958978
H                10.016378   12.891252   -0.075713
59
I 167
Fe                 8.589709   11.211266    5.482586
N                10.067833   11.280659    6.933650
C                11.186359   10.556666    6.752330
C                12.226187   10.616554    7.671656
C                12.071779   11.419616    8.799046
C                10.900285   12.147764    8.982687
C                 9.909406   12.065276    8.008836
H                10.774939   12.784984    9.846795
H                12.864574   11.476267    9.534618
H                13.126725   10.036190    7.530524
C                 6.948216   11.490429    3.100106
I                11.560932   13.542251    4.890955
I                 6.387510   14.467410    4.759312
I                 9.060533    8.498829    8.522181
I                 7.825330    8.068865    3.400232
N                 8.075202   12.988921    6.793640
C                11.159004    9.673036    5.578911
N                 9.154731   12.170828    3.662453
N                 6.892882   11.175030    4.442942
C                 7.057905   13.845096    6.687853
C                 8.223310   11.951348    2.652425
N                 7.102987   10.092195    6.817238
C                 6.487244   14.483602    7.790464
H                 5.648510   15.152976    7.660092
C                 8.674622   12.859812    8.011568
N                 9.931457    9.522934    5.003310
C                10.304148   12.788601    3.325793
C                 5.829483   10.399968    6.412311
C                 7.036872   14.259487    9.045143
H                 6.605155   14.727734    9.921321
C                 5.710616   10.815312    5.024767
C                 8.548570   12.203198    1.310293
H                 7.828198   11.978380    0.535271
C                 4.588380   11.061593    2.914125
H                 3.684007   11.011180    2.321066
C                12.123473    8.103770    4.053864
H                12.978735    7.567393    3.661308
C                12.273134    8.989488    5.116814
H                13.240546    9.142783    5.574086
C                 4.734957   10.291188    7.270373
H                 3.751834   10.585137    6.928967
C                 7.240528    9.516372    8.018702
C                 4.543396   10.772515    4.293684
H                 3.612639   10.482169    4.761701
C                 5.793785   11.406827    2.321301
H                 5.834853   11.640096    1.265549
C                 9.785715    8.602764    4.048867
C                 6.203854    9.387617    8.932953
H                 6.374988    8.934469    9.899175
C                 8.176258   13.467813    9.153436
H                 8.660868   13.318102   10.108380
C                 4.931435    9.823852    8.557554
H                 4.104937    9.754781    9.254606
C                10.858012    7.879390    3.527750
H                10.698663    7.151304    2.744860
C                10.672338   13.075157    2.030114
H                11.606846   13.574725    1.817953
C                 9.779439   12.729721    0.992756
H                10.052118   12.916747   -0.038903
59
I 168
Fe                 8.579738   11.218269    5.495541
N                10.069656   11.287291    6.931452
C                11.184644   10.560864    6.738541
C                12.236780   10.624203    7.643643
C                12.099019   11.434850    8.767684
C                10.931586   12.166939    8.962375
C                 9.927102   12.079576    8.003345
H                10.819693   12.810120    9.823902
H                12.901827   11.494761    9.492049
H                13.134521   10.041644    7.493761
C                 6.960634   11.483652    3.100566
I                11.526247   13.601994    4.936952
I                 6.352589   14.448852    4.784705
I                 9.052017    8.540725    8.560372
I                 7.775621    8.042327    3.456831
N                 8.074601   12.993096    6.807587
C                11.140538    9.671192    5.570200
N                 9.154116   12.187842    3.686431
N                 6.892453   11.169692    4.443323
C                 7.056206   13.848805    6.708733
C                 8.235896   11.956234    2.666397
N                 7.089539   10.093216    6.822203
C                 6.504159   14.499993    7.813438
H                 5.663542   15.168223    7.689470
C                 8.693616   12.876060    8.017045
N                 9.904532    9.517308    5.013535
C                10.300154   12.818412    3.361188
C                 5.817054   10.381758    6.401074
C                 7.074747   14.289988    9.061166
H                 6.658332   14.769011    9.938926
C                 5.708748   10.793927    5.011112
C                 8.574747   12.206133    1.327024
H                 7.866037   11.971083    0.544291
C                 4.609064   11.023464    2.886840
H                 3.712462   10.960587    2.283253
C                12.083648    8.094974    4.039057
H                12.933447    7.557581    3.636154
C                12.248386    8.986426    5.095063
H                13.222306    9.142961    5.537207
C                 4.713521   10.257227    7.244906
H                 3.730553   10.536095    6.890763
C                 7.220954    9.522426    8.026516
C                 4.551460   10.733561    4.266309
H                 3.619205   10.430045    4.722807
C                 5.816028   11.384625    2.308157
H                 5.866398   11.617620    1.252760
C                 9.744986    8.590473    4.067684
C                 6.174203    9.377727    8.927256
H                 6.339827    8.928857    9.896430
C                 8.214688   13.497864    9.159787
H                 8.714559   13.358492   10.108404
C                 4.900328    9.792957    8.534827
H                 4.065890    9.711040    9.220940
C                10.810401    7.865646    3.534314
H                10.640021    7.132188    2.758785
C                10.680640   13.103191    2.068760
H                11.611562   13.613135    1.865571
C                 9.804172   12.743113    1.022035
H                10.087552   12.928119   -0.007101
59
I 169
Fe                 8.569677   11.223767    5.508162
N                10.071753   11.294032    6.929118
C                11.183726   10.565698    6.726783
C                12.244890   10.630130    7.621339
C                12.119407   11.444574    8.744049
C                10.955160   12.179475    8.947975
C                 9.940903   12.090391    7.999720
H                10.853193   12.825436    9.808650
H                12.929411   11.505428    9.460273
H                13.140272   10.045757    7.464329
C                 6.970175   11.476741    3.100713
I                11.495664   13.652003    4.971693
I                 6.324303   14.433339    4.807065
I                 9.044131    8.575842    8.589519
I                 7.738099    8.020917    3.502796
N                 8.073743   12.996158    6.820238
C                11.126445    9.672250    5.561946
N                 9.152482   12.200604    3.705480
N                 6.891779   11.163964    4.443052
C                 7.054577   13.851618    6.727053
C                 8.246125   11.957917    2.677401
N                 7.077995   10.095733    6.826072
C                 6.517720   14.513026    7.833128
H                 5.675831   15.180623    7.714466
C                 8.708489   12.888362    8.022542
N                 9.883633    9.514415    5.021393
C                10.296095   12.840207    3.389092
C                 5.806286   10.367971    6.391780
C                 7.105009   14.313890    9.074906
H                 6.700995   14.801504    9.953729
C                 5.706590   10.777303    5.000194
C                 8.596614   12.203667    1.340267
H                 7.897694   11.959450    0.551540
C                 4.625069   10.994910    2.865465
H                 3.734719   10.923436    2.253637
C                12.053354    8.092744    4.024406
H                12.899036    7.555881    3.612234
C                12.229667    8.988233    5.075153
H                13.208719    9.148499    5.504480
C                 4.696116   10.230531    7.224656
H                 3.713319   10.496706    6.860496
C                 7.204849    9.529064    8.032804
C                 4.557187   10.704852    4.244521
H                 3.623479   10.392623    4.692093
C                 5.833836   11.367014    2.297722
H                 5.891797   11.599801    1.242679
C                 9.713752    8.582641    4.082111
C                 6.150707    9.371567    8.922838
H                 6.312156    8.926304    9.894382
C                 8.245130   13.521097    9.165708
H                 8.757021   13.389724   10.109028
C                 4.875693    9.769529    8.516838
H                 4.035390    9.677367    9.194434
C                10.774017    7.858286    3.537728
H                10.595197    7.120826    2.767908
C                10.687789   13.120595    2.098935
H                11.616279   13.637654    1.902588
C                 9.825467   12.747561    1.045094
H                10.118340   12.928803    0.017947
59
I 170
Fe                 8.559556   11.227057    5.520789
N                10.073839   11.300020    6.927019
C                11.183157   10.570018    6.716948
C                12.251664   10.635091    7.602790
C                12.136303   11.452448    8.724466
C                10.974779   12.189701    8.936077
C                 9.952590   12.099473    7.996718
H                10.881006   12.837701    9.796147
H                12.952136   11.513829    9.433991
H                13.144954   10.049063    7.439901
C                 6.978153   11.469558    3.100873
I                11.471146   13.691380    4.999419
I                 6.299110   14.418614    4.827044
I                 9.035990    8.605784    8.613558
I                 7.708459    8.001495    3.542552
N                 8.072650   12.998186    6.831498
C                11.114989    9.673807    5.554928
N                 9.150715   12.210060    3.721712
N                 6.891195   11.157314    4.442512
C                 7.052740   13.853341    6.743164
C                 8.254995   11.957854    2.686921
N                 7.067263   10.098436    6.829490
C                 6.529261   14.523910    7.850053
H                 5.686407   15.191090    7.735953
C                 8.721062   12.898567    8.027359
N                 9.866524    9.511971    5.028474
C                10.292453   12.856490    3.412586
C                 5.796292   10.356448    6.383734
C                 7.130936   14.334249    9.086459
H                 6.737687   14.829422    9.965937
C                 5.704219   10.763309    4.991068
C                 8.615183   12.199751    1.351810
H                 7.924572   11.947746    0.558227
C                 4.638110   10.972694    2.847869
H                 3.753005   10.895356    2.229191
C                12.029171    8.093657    4.010545
H                12.871658    7.558445    3.589774
C                12.214660    8.991779    5.057464
H                13.197889    9.155943    5.475665
C                 4.680754   10.207794    7.207465
H                 3.698223   10.462910    6.834825
C                 7.190228    9.535137    8.038339
C                 4.561343   10.682703    4.226283
H                 3.626036   10.364795    4.666488
C                 5.848985   11.352492    2.289186
H                 5.913441   11.585395    1.234561
C                 9.688639    8.576530    4.094226
C                 6.130135    9.366674    8.919153
H                 6.288004    8.924415    9.892658
C                 8.271127   13.540839    9.170585
H                 8.793351   13.416460   10.109156
C                 4.854262    9.749841    8.501528
H                 4.009187    9.648905    9.171890
C                10.744932    7.854122    3.539464
H                10.559446    7.113816    2.773952
C                10.693782   13.132836    2.124250
H                11.620489   13.655209    1.933567
C                 9.843589   12.749284    1.064741
H                10.144519   12.927221    0.039346
59
I 171
Fe                 8.549263   11.228942    5.533673
N                10.075758   11.305602    6.925320
C                11.182642   10.574057    6.708578
C                12.257607   10.639718    7.586634
C                12.151259   11.459792    8.707218
C                10.992225   12.199206    8.925507
C                 9.963049   12.107902    7.994111
H                10.905775   12.849107    9.784903
H                12.972207   11.521679    9.410767
H                13.148950   10.052114    7.418631
C                 6.985031   11.462512    3.101332
I                11.450937   13.723292    5.022861
I                 6.275417   14.404187    4.845719
I                 9.027732    8.632385    8.634589
I                 7.683733    7.984170    3.577630
N                 8.071392   12.999808    6.841977
C                11.104986    9.675656    5.549009
N                 9.148896   12.217365    3.736343
N                 6.890562   11.150322    4.442089
C                 7.050912   13.854801    6.757916
C                 8.262954   11.956793    2.695756
N                 7.056836   10.100917    6.832725
C                 6.540155   14.534528    7.865071
H                 5.696723   15.201652    7.754967
C                 8.732380   12.908009    8.031728
N                 9.851649    9.509894    5.035253
C                10.289246   12.868970    3.433420
C                 5.786596   10.345889    6.376467
C                 7.154940   14.353758    9.096392
H                 6.771777   14.856315    9.976133
C                 5.701587   10.750960    4.983218
C                 8.631583   12.194994    1.362518
H                 7.948248   11.936231    0.564832
C                 4.649133   10.954836    2.832803
H                 3.768629   10.873444    2.208129
C                12.008561    8.096391    3.997568
H                12.848395    7.563430    3.568717
C                12.201721    8.996251    5.041590
H                13.188498    9.164284    5.449814
C                 4.666380   10.186325    7.191905
H                 3.684197   10.431399    6.811728
C                 7.176230    9.539882    8.043229
C                 4.564389   10.664728    4.210341
H                 3.627387   10.342848    4.644043
C                 5.862343   11.340398    2.282100
H                 5.932635   11.573766    1.227971
C                 9.667234    8.571692    4.104948
C                 6.110945    9.360570    8.915344
H                 6.265533    8.920344    9.890296
C                 8.294883   13.559425    9.174632
H                 8.826551   13.441609   10.108710
C                 4.834378    9.730403    8.487306
H                 3.985110    9.620891    9.150980
C                10.720232    7.852010    3.540325
H                10.529192    7.109668    2.778142
C                10.699218   13.141431    2.146613
H                11.624687   13.667761    1.960826
C                 9.859717   12.749122    1.082404
H                10.167763   12.924002    0.058597
59
I 172
Fe                 8.538788   11.229549    5.546841
N                10.077468   11.310719    6.923921
C                11.182222   10.577982    6.701100
C                12.263115   10.644473    7.571894
C                12.164911   11.467048    8.691385
C                11.008020   12.208162    8.915828
C                 9.972457   12.115628    7.991852
H                10.928190   12.859824    9.774528
H                12.990546   11.529632    9.389356
H                13.152768   10.055622    7.399175
C                 6.991007   11.455477    3.102156
I                11.432378   13.751029    5.043832
I                 6.254097   14.390370    4.862991
I                 9.019343    8.656090    8.653073
I                 7.662906    7.968875    3.608222
N                 8.070036   13.000893    6.851858
C                11.096162    9.677827    5.543675
N                 9.146903   12.222914    3.749993
N                 6.889780   11.143154    4.441906
C                 7.049167   13.855873    6.771469
C                 8.270335   11.954514    2.704221
N                 7.046568   10.103162    6.835844
C                 6.550215   14.544441    7.878438
H                 5.706483   15.211746    7.771754
C                 8.742519   12.916492    8.035854
N                 9.838556    9.508183    5.041526
C                10.286218   12.878547    3.452663
C                 5.777039   10.336298    6.369972
C                 7.176844   14.371893    9.105019
H                 6.802977   14.881487    9.984710
C                 5.698610   10.740140    4.976550
C                 8.646847   12.188582    1.372767
H                 7.970207   11.923557    0.571451
C                 4.658383   10.940834    2.819932
H                 3.781907   10.857027    2.189957
C                11.990780    8.100765    3.984866
H                12.828370    7.570547    3.548301
C                12.190445    9.001599    5.026788
H                13.180282    9.173453    5.425941
C                 4.652765   10.166312    7.177934
H                 3.670972   10.402281    6.791068
C                 7.162701    9.543562    8.047650
C                 4.566338   10.650510    4.196394
H                 3.627486   10.326232    4.624311
C                 5.874225   11.330316    2.276294
H                 5.949905   11.564326    1.222698
C                 9.648765    8.568068    4.114132
C                 6.092930    9.353796    8.911638
H                 6.244524    8.914835    9.887626
C                 8.316388   13.576526    9.178133
H                 8.856667   13.464882   10.107995
C                 4.815801    9.711687    8.474264
H                 3.962868    9.593979    9.131791
C                10.698989    7.851770    3.540022
H                10.503271    7.108119    2.780290
C                10.704541   13.146655    2.167192
H                11.629169   13.675997    1.985803
C                 9.875002   12.746326    1.098915
H                10.189794   12.917848    0.076595
59
I 173
Fe                 8.528441   11.229256    5.560052
N                10.079216   11.315650    6.922548
C                11.182116   10.582055    6.694078
C                12.268573   10.649709    7.557939
C                12.177826   11.474664    8.676309
C                11.022731   12.216976    8.906578
C                 9.981202   12.122946    7.989677
H                10.948918   12.870280    9.764570
H                13.007865   11.538213    9.368940
H                13.156792   10.059956    7.380796
C                 6.996467   11.448614    3.103123
I                11.415423   13.775615    5.062505
I                 6.234801   14.377228    4.879184
I                 9.011092    8.677967    8.669718
I                 7.644670    7.954696    3.636437
N                 8.068686   13.001560    6.861177
C                11.088353    9.680249    5.538749
N                 9.145015   12.227327    3.762558
N                 6.889162   11.135960    4.441746
C                 7.047281   13.856296    6.784149
C                 8.277474   11.951533    2.712171
N                 7.036700   10.105455    6.838775
C                 6.558866   14.552726    7.890779
H                 5.714771   15.220067    7.787200
C                 8.751710   12.924056    8.039747
N                 9.826871    9.506714    5.047535
C                10.283513   12.886170    3.470323
C                 5.767851   10.327649    6.363936
C                 7.196263   14.387659    9.112918
H                 6.830696   14.903467    9.992475
C                 5.695617   10.730655    4.970695
C                 8.661260   12.181260    1.382436
H                 7.990794   11.910403    0.577907
C                 4.666348   10.930187    2.808734
H                 3.793404   10.845362    2.174038
C                11.974859    8.105584    3.972921
H                12.810382    7.578174    3.529062
C                12.180397    9.007279    5.012909
H                13.172987    9.182941    5.403496
C                 4.639997   10.147712    7.165093
H                 3.658616   10.375211    6.772159
C                 7.149793    9.546804    8.051697
C                 4.567603   10.639518    4.183905
H                 3.626761   10.314163    4.606645
C                 5.885112   11.322121    2.271405
H                 5.965778   11.557011    1.218395
C                 9.632324    8.564930    4.122722
C                 6.076114    9.347060    8.908035
H                 6.224935    8.908862    9.884787
C                 8.335675   13.591699    9.181350
H                 8.883847   13.485823   10.107239
C                 4.798501    9.694025    8.462095
H                 3.942316    9.568514    9.113913
C                10.679995    7.852062    3.539683
H                10.480081    7.107270    2.782153
C                10.709840   13.149690    2.186017
H                11.633918   13.681343    2.008615
C                 9.889614   12.741992    1.114240
H                10.210737   12.910063    0.093318
59
I 174
Fe                 8.518161   11.228426    5.573305
N                10.080906   11.320482    6.921178
C                11.182111   10.586216    6.687320
C                12.273886   10.655170    7.544465
C                12.190179   11.482382    8.661716
C                11.036718   12.225647    8.897577
C                 9.989512   12.130040    7.987522
H                10.968569   12.880513    9.754849
H                13.024416   11.546982    9.349181
H                13.160804   10.064699    7.363080
C                 7.001638   11.441770    3.104247
I                11.399065   13.798625    5.079847
I                 6.216388   14.364213    4.894797
I                 9.002933    8.699089    8.685602
I                 7.628011    7.941028    3.663344
N                 8.067317   13.002071    6.870196
C                11.081078    9.682784    5.534090
N                 9.143120   12.231212    3.774480
N                 6.888695   11.128557    4.441637
C                 7.045466   13.856635    6.796295
C                 8.284477   11.948154    2.719881
N                 7.027029   10.107658    6.841655
C                 6.567211   14.560797    7.902352
H                 5.722967   15.228393    7.801644
C                 8.760405   12.931236    8.043445
N                 9.815989    9.505331    5.053419
C                10.280842   12.892919    3.487063
C                 5.758863   10.319221    6.358095
C                 7.214784   14.402823    9.120165
H                 6.857180   14.924671    9.999432
C                 5.692645   10.721759    4.965342
C                 8.675137   12.173458    1.391853
H                 8.010576   11.896948    0.584377
C                 4.673531   10.921678    2.798594
H                 3.803802   10.836836    2.159530
C                11.959964    8.110508    3.961595
H                12.793502    7.585909    3.510732
C                12.170990    9.013092    4.999650
H                13.166121    9.192593    5.381949
C                 4.627694   10.129200    7.152702
H                 3.646732   10.348289    6.753967
C                 7.137162    9.549577    8.055556
C                 4.568454   10.630489    4.172266
H                 3.625493   10.304991    4.590178
C                 5.895452   11.315135    2.267135
H                 5.980873   11.551151    1.214775
C                 9.617064    8.561922    4.131088
C                 6.059929    9.339763    8.904358
H                 6.206091    8.901909    9.881658
C                 8.353945   13.606158    9.184243
H                 8.909599   13.505807   10.106260
C                 4.781866    9.676118    8.450163
H                 3.922651    9.542704    9.096386
C                10.662293    7.852446    3.539547
H                10.458498    7.106500    2.784188
C                10.714955   13.151759    2.203845
H                11.638599   13.685404    2.030190
C                 9.903720   12.736986    1.128950
H                10.230896   12.901603    0.109391
59
I 175
Fe                 8.507888   11.227322    5.586651
N                10.082450   11.325292    6.919861
C                11.182059   10.590486    6.680764
C                12.278897   10.660635    7.531443
C                12.201836   11.489757    8.647760
C                11.049919   12.233821    8.889068
C                 9.997354   12.136870    7.985542
H                10.987138   12.890019    9.745733
H                13.040034   11.555265    9.330296
H                13.164585   10.069555    7.345913
C                 7.006660   11.434739    3.105531
I                11.382677   13.821153    5.096126
I                 6.198197   14.351066    4.910239
I                 8.994758    8.719394    8.700683
I                 7.612509    7.927515    3.689705
N                 8.065856   13.002533    6.879157
C                11.074112    9.685567    5.529523
N                 9.141165   12.234846    3.785942
N                 6.888372   11.120863    4.441610
C                 7.043749   13.857127    6.808167
C                 8.291473   11.944298    2.727456
N                 7.017477   10.109816    6.844544
C                 6.575629   14.569213    7.913365
H                 5.731513   15.237365    7.815311
C                 8.768703   12.938219    8.047115
N                 9.805618    9.504101    5.059205
C                10.278099   12.899204    3.503123
C                 5.750005   10.310865    6.352399
C                 7.233009   14.418135    9.126887
H                 6.883298   14.946128   10.005658
C                 5.689697   10.713181    4.960393
C                 8.688828   12.164814    1.401130
H                 8.030099   11.882519    0.590913
C                 4.680190   10.914650    2.789243
H                 3.813453   10.830576    2.146058
C                11.945760    8.116041    3.950283
H                12.777378    7.594441    3.492454
C                12.161984    9.019371    4.986555
H                13.159491    9.202786    5.360725
C                 4.615741   10.110522    7.140627
H                 3.635200   10.321017    6.736237
C                 7.124722    9.551992    8.059306
C                 4.569005   10.622889    4.161236
H                 3.623785   10.298084    4.574580
C                 5.905507   11.308847    2.263331
H                 5.995552   11.546121    1.211664
C                 9.602605    8.559171    4.139218
C                 6.044257    9.331974    8.900651
H                 6.187871    8.894103    9.878314
C                 8.371641   13.620430    9.186916
H                 8.934496   13.525451   10.105107
C                 4.765758    9.657856    8.438396
H                 3.903703    9.516370    9.079083
C                10.645485    7.853319    3.539220
H                10.438047    7.106308    2.785910
C                10.719973   13.153010    2.220931
H                11.643245   13.688440    2.050815
C                 9.917654   12.731034    1.143249
H                10.250784   12.891949    0.125030
59
I 176
Fe                 8.497676   11.225977    5.600088
N                10.083887   11.330173    6.918564
C                11.182013   10.594986    6.674356
C                12.283697   10.666300    7.518770
C                12.212924   11.497082    8.634275
C                11.062446   12.241769    8.880901
C                10.004782   12.143579    7.983664
H                11.004749   12.899132    9.737034
H                13.054888   11.563447    9.312072
H                13.168227   10.074730    7.329174
C                 7.011567   11.427731    3.106991
I                11.367411   13.842204    5.110938
I                 6.180276   14.338177    4.925687
I                 8.986561    8.739176    8.715156
I                 7.598107    7.914370    3.715618
N                 8.064305   13.003002    6.888024
C                11.067502    9.688731    5.524976
N                 9.139413   12.238114    3.796807
N                 6.888233   11.113152    4.441684
C                 7.041825   13.857468    6.819922
C                 8.298583   11.939988    2.734837
N                 7.008113   10.112161    6.847510
C                 6.583320   14.576963    7.924224
H                 5.739242   15.245539    7.828776
C                 8.776532   12.944955    8.050767
N                 9.795790    9.503120    5.064880
C                10.275740   12.904518    3.518251
C                 5.741336   10.302872    6.346887
C                 7.250151   14.432509    9.133486
H                 6.907936   14.966266   10.011724
C                 5.686834   10.705135    4.955891
C                 8.702397   12.155213    1.410179
H                 8.049287   11.867125    0.597495
C                 4.686361   10.909229    2.780725
H                 3.822407   10.826633    2.133647
C                11.932228    8.122388    3.938809
H                12.761986    7.604019    3.473993
C                12.153411    9.026298    4.973469
H                13.153151    9.213709    5.339626
C                 4.604188   10.092217    7.128972
H                 3.624100   10.294057    6.719059
C                 7.112492    9.554408    8.063091
C                 4.569308   10.616837    4.150835
H                 3.621722   10.293473    4.559886
C                 5.915315   11.303446    2.260020
H                 6.009841   11.542076    1.209079
C                 9.588938    8.556809    4.147070
C                 6.029109    9.324272    8.897086
H                 6.170246    8.886146    9.874989
C                 8.388391   13.633993    9.189562
H                 8.958169   13.544188   10.103976
C                 4.750198    9.639932    8.426947
H                 3.885495    9.490422    9.062210
C                10.629540    7.854867    3.538566
H                10.418655    7.106910    2.787154
C                10.725321   13.152767    2.236970
H                11.648469   13.689436    2.070090
C                 9.931613   12.723698    1.156925
H                10.270548   12.880543    0.139990
59
I 177
Fe                 8.487490   11.224427    5.613646
N                10.085178   11.334998    6.917351
C                11.181882   10.599542    6.668118
C                12.288195   10.671831    7.506488
C                12.223447   11.504022    8.621316
C                11.074396   12.249310    8.873110
C                10.011852   12.150053    7.981947
H                11.021583   12.907699    9.728773
H                13.068986   11.571088    9.294572
H                13.171570   10.079785    7.312889
C                 7.016478   11.420560    3.108587
I                11.353382   13.861629    5.124477
I                 6.162270   14.325201    4.941460
I                 8.978000    8.758768    8.729657
I                 7.584760    7.901368    3.741178
N                 8.062662   13.003409    6.896951
C                11.061147    9.692290    5.520313
N                 9.137908   12.241006    3.807149
N                 6.888320   11.105273    4.441842
C                 7.039635   13.857533    6.831802
C                 8.305863   11.935191    2.742063
N                 6.998837   10.114639    6.850653
C                 6.590287   14.583926    7.935220
H                 5.746034   15.252651    7.842419
C                 8.783999   12.951428    8.054496
N                 9.786394    9.502347    5.070378
C                10.273813   12.908890    3.532559
C                 5.732821   10.295252    6.341556
C                 7.266398   14.445952    9.140176
H                 6.931360   14.985110   10.017879
C                 5.684130   10.697264    4.951707
C                 8.715917   12.144735    1.419043
H                 8.068239   11.850859    0.604133
C                 4.692330   10.904487    2.772763
H                 3.831059   10.823728    2.121916
C                11.919318    8.130063    3.926582
H                12.747294    7.615388    3.454543
C                12.145203    9.034142    4.960028
H                13.147042    9.225667    5.318253
C                 4.592907   10.074838    7.117746
H                 3.613402   10.268297    6.702368
C                 7.100212    9.557090    8.067158
C                 4.569567   10.611454    4.140822
H                 3.619605   10.289857    4.545765
C                 5.925069   11.298398    2.257056
H                 6.023971   11.538461    1.206874
C                 9.575972    8.554949    4.154413
C                 6.014117    9.317336    8.893924
H                 6.152724    8.878989    9.872086
C                 8.404435   13.646915    9.192290
H                 8.980971   13.562167   10.102921
C                 4.734901    9.623192    8.415953
H                 3.867683    9.466124    9.045931
C                10.614404    7.857513    3.537054
H                10.400308    7.108883    2.787219
C                10.731044   13.151153    2.252111
H                11.654321   13.688527    2.088210
C                 9.945633   12.715140    1.170073
H                10.290223   12.867641    0.154382
59
I 178
Fe                 8.477185   11.222802    5.627467
N                10.086250   11.339815    6.916303
C                11.181529   10.604148    6.662077
C                12.292200   10.676927    7.494733
C                12.233222   11.510082    8.609168
C                11.085681   12.256093    8.865983
C                10.018537   12.156233    7.980559
H                11.037578   12.915238    9.721342
H                13.082089   11.577441    9.278190
H                13.174346   10.084314    7.297172
C                 7.021388   11.413086    3.110390
I                11.340179   13.879868    5.136952
I                 6.144258   14.312147    4.957629
I                 8.968967    8.778190    8.744381
I                 7.572406    7.888473    3.766341
N                 8.060959   13.003867    6.906094
C                11.054915    9.696464    5.515367
N                 9.136571   12.243509    3.817149
N                 6.888536   11.097182    4.442175
C                 7.037373   13.857609    6.843883
C                 8.313294   11.929780    2.749264
N                 6.989534   10.117075    6.854052
C                 6.596970   14.590732    7.946323
H                 5.752447   15.259473    7.856136
C                 8.791222   12.957823    8.058418
N                 9.777275    9.501875    5.075675
C                10.272250   12.912320    3.546259
C                 5.724363   10.287840    6.336441
C                 7.282271   14.459216    9.146895
H                 6.954295   15.003682   10.023985
C                 5.681526   10.689334    4.947839
C                 8.729507   12.133115    1.427864
H                 8.087132   11.833380    0.610943
C                 4.698209   10.899833    2.765242
H                 3.839600   10.821032    2.110672
C                11.906927    8.139790    3.912990
H                12.733213    7.629530    3.433260
C                12.137260    9.043463    4.945770
H                13.141085    9.239370    5.296015
C                 4.581755   10.058322    7.106959
H                 3.603003   10.243920    6.686180
C                 7.087705    9.559816    8.071559
C                 4.569822   10.606167    4.131104
H                 3.617536   10.286337    4.532030
C                 5.934825   11.293328    2.254418
H                 6.038063   11.534838    1.205017
C                 9.563578    8.553816    4.161083
C                 5.999048    9.310916    8.891171
H                 6.135027    8.872349    9.869601
C                 8.420124   13.659699    9.195106
H                 9.003303   13.579959   10.101932
C                 4.719657    9.607478    8.405405
H                 3.850018    9.443368    9.030221
C                10.599972    7.861791    3.534239
H                10.382928    7.112852    2.785556
C                10.737206   13.147987    2.266596
H                11.660877   13.685537    2.105455
C                 9.959874   12.705030    1.182895
H                10.310079   12.852776    0.168425
59
I 179
Fe                 8.475894   11.225219    5.629562
N                10.097306   11.359551    6.901054
C                11.192742   10.625552    6.642569
C                12.303236   10.692918    7.475880
C                12.243597   11.518426    8.596056
C                11.095466   12.261754    8.857915
C                10.028389   12.167598    7.971795
H                11.046681   12.914251    9.718305
H                13.092192   11.581451    9.265843
H                13.185253   10.101258    7.274747
C                 7.058607   11.460695    3.085664
I                11.354788   13.921815    5.170240
I                 6.146143   14.332269    4.966221
I                 8.951155    8.787890    8.709201
I                 7.584440    7.917129    3.739188
N                 8.065749   13.013587    6.905980
C                11.066204    9.724423    5.490728
N                 9.167243   12.284016    3.822115
N                 6.911258   11.130151    4.409735
C                 7.040646   13.865810    6.849514
C                 8.363007   11.973702    2.744133
N                 6.982988   10.130942    6.812322
C                 6.600823   14.593293    7.955874
H                 5.754607   15.260510    7.870270
C                 8.799529   12.965871    8.056046
N                 9.787761    9.526251    5.054652
C                10.308342   12.947351    3.569914
C                 5.720698   10.299094    6.276735
C                 7.289369   14.458874    9.154363
H                 6.962137   14.999040   10.034384
C                 5.695048   10.721462    4.899201
C                 8.795350   12.175574    1.429789
H                 8.162482   11.879884    0.604183
C                 4.733915   10.978517    2.711210
H                 3.881736   10.920208    2.046206
C                11.919148    8.181941    3.875122
H                12.746001    7.678839    3.388846
C                12.149310    9.080330    4.912528
H                13.153595    9.279705    5.259540
C                 4.569984   10.048493    7.031744
H                 3.595136   10.234139    6.601756
C                 7.067871    9.554359    8.023838
C                 4.589421   10.664764    4.065866
H                 3.629723   10.348594    4.452207
C                 5.984393   11.367492    2.217352
H                 6.100788   11.624242    1.173080
C                 9.574859    8.583570    4.134081
C                 5.971743    9.281822    8.822199
H                 6.097350    8.825509    9.793867
C                 8.429833   13.662800    9.196317
H                 9.016030   13.582022   10.101094
C                 4.694242    9.577902    8.322893
H                 3.817850    9.397085    8.933490
C                10.612078    7.900205    3.499350
H                10.395744    7.155278    2.746478
C                10.795168   13.179081    2.295333
H                11.725430   13.709348    2.148398
C                10.033370   12.741988    1.202274
H                10.398518   12.888525    0.192915
59
I 180
Fe                 8.475564   11.222281    5.630585
N                10.101041   11.338395    6.898698
C                11.193101   10.602341    6.633092
C                12.307340   10.663642    7.462070
C                12.255056   11.486049    8.584827
C                11.110877   12.233363    8.852967
C                10.039907   12.145226    7.971101
H                11.068288   12.884277    9.714881
H                13.106493   11.544078    9.251446
H                13.186525   10.069610    7.255502
C                 7.059959   11.441499    3.086343
I                11.349703   13.912402    5.174210
I                 6.145704   14.313815    4.983504
I                 8.948955    8.779979    8.717261
I                 7.568953    7.897423    3.746953
N                 8.075360   12.999502    6.914865
C                11.059284    9.706603    5.477911
N                 9.165196   12.271882    3.824719
N                 6.912040   11.110593    4.410804
C                 7.053304   13.855769    6.862221
C                 8.361616   11.958705    2.745789
N                 6.981946   10.119439    6.816342
C                 6.623983   14.588528    7.969074
H                 5.780558   15.259679    7.886806
C                 8.815262   12.949501    8.061047
N                 9.778131    9.510860    5.049061
C                10.304997   12.938379    3.572432
C                 5.720772   10.284518    6.279777
C                 7.318998   14.453386    9.163791
H                 6.999854   14.997598   10.044289
C                 5.695960   10.702324    4.899589
C                 8.795009   12.161675    1.431460
H                 8.163854   11.863343    0.605461
C                 4.737220   10.950825    2.709733
H                 3.885840   10.888239    2.044094
C                11.903033    8.174235    3.848095
H                12.726988    7.674856    3.353137
C                12.139222    9.066315    4.889562
H                13.145509    9.264361    5.231531
C                 4.569526   10.034725    7.033398
H                 3.594937   10.217425    6.601628
C                 7.066687    9.546211    8.028923
C                 4.591887   10.640166    4.066264
H                 3.632500   10.322972    4.452406
C                 5.985814   11.342863    2.216969
H                 6.102372   11.598662    1.172445
C                 9.560072    8.571842    4.126097
C                 5.969769    9.275045    8.827530
H                 6.095108    8.822046    9.800791
C                 8.455006   13.650714    9.201676
H                 9.045265   13.568630   10.103682
C                 4.693021    9.567997    8.326443
H                 3.816164    9.387756    8.936546
C                10.593638    7.893282    3.480076
H                10.372769    7.151987    2.724925
C                10.791297   13.171713    2.298477
H                11.719803   13.705096    2.151790
C                10.030967   12.731862    1.204616
H                10.396342   12.879239    0.195462
