59
Parent 140
Fe                -0.594153   -0.140808   -0.359084
N                -0.334748    0.250909    1.771871
C                 0.835676    0.400421    2.414456
C                 0.884676    0.604431    3.797630
C                -0.299446    0.674711    4.516703
C                -1.508252    0.545770    3.845214
C                -1.490335    0.334261    2.466576
H                -2.439917    0.602370    4.389908
H                -0.282042    0.824587    5.589552
H                 1.835111    0.684849    4.306215
H                -1.707306   -2.536424    1.216587
H                 2.925629   -0.893824   -1.305384
H                -1.302186    2.646751    0.730201
H                -3.388505   -0.368237   -1.500115
N                 1.955554   -0.273631    0.405169
C                -2.729801    0.195376    1.666646
N                -0.582888   -2.141129   -0.458616
N                 0.467659   -0.369308   -1.971149
C                 3.048571   -0.396208   -0.350514
C                 0.124036   -2.644052   -1.511565
N                -0.253377    1.783618   -0.813004
C                 4.302281    0.074425    0.031076
H                 5.155330   -0.056183   -0.623614
C                 2.070772    0.322139    1.601173
N                -2.544547   -0.031927    0.348887
C                 0.726971   -1.618086   -2.385363
C                -1.156567   -2.988083    0.401587
C                 0.531949    1.971348   -1.912968
C                 4.415843    0.721446    1.257729
H                 5.365789    1.125813    1.588144
C                 0.944821    0.723254   -2.583233
C                 0.260816   -4.011829   -1.708103
H                 0.827323   -4.387576   -2.550193
C                 2.031643   -0.699963   -4.169168
H                 2.657600   -0.831997   -5.043303
C                -5.115038    0.144451    1.367317
H                -6.117516    0.216204    1.772283
C                -4.014617    0.289731    2.204562
H                -4.162181    0.476167    3.258868
C                 0.900402    3.241685   -2.335718
H                 1.529176    3.364366   -3.208016
C                -0.683338    2.851714   -0.133608
C                 1.752097    0.587908   -3.710560
H                 2.154231    1.454434   -4.218079
C                 1.524479   -1.820916   -3.510267
H                 1.753750   -2.818111   -3.861249
C                -3.607039   -0.178012   -0.455770
C                -0.355697    4.152977   -0.503436
H                -0.727554    4.985895    0.079501
C                 3.285246    0.847411    2.057063
H                 3.346913    1.364063    3.005539
C                 0.450287    4.349442   -1.619764
H                 0.727371    5.349069   -1.932604
C                -4.912137   -0.094963    0.010619
H                -5.740827   -0.217476   -0.675172
C                -1.058471   -4.370198    0.265803
H                -1.539675   -5.015717    0.989395
C                -0.339564   -4.888415   -0.805784
H                -0.244266   -5.959042   -0.941605
59
Parent 141
Fe                -0.582335   -0.133494   -0.354228
N                -0.335025    0.249011    1.775700
C                 0.833547    0.387966    2.423961
C                 0.877310    0.579610    3.809118
C                -0.309685    0.649110    4.523563
C                -1.516304    0.530825    3.846194
C                -1.493426    0.330464    2.466060
H                -2.450089    0.586376    4.387360
H                -0.296090    0.790104    5.597664
H                 1.825127    0.651972    4.323586
H                -1.665863   -2.524692    1.246100
H                 2.911038   -0.836279   -1.326447
H                -1.283496    2.655201    0.736467
H                -3.376044   -0.350314   -1.511554
N                 1.947092   -0.247634    0.399092
C                -2.729849    0.199980    1.659922
N                -0.562883   -2.133278   -0.444112
N                 0.460113   -0.365105   -1.978537
C                 3.039559   -0.368279   -0.357633
C                 0.134284   -2.638717   -1.502413
N                -0.252449    1.790091   -0.817425
C                 4.300570    0.068457    0.039861
H                 5.152718   -0.059051   -0.616577
C                 2.069762    0.311513    1.612285
N                -2.539201   -0.024296    0.342554
C                 0.722445   -1.614640   -2.388304
C                -1.122660   -2.978269    0.427079
C                 0.517742    1.976285   -1.928345
C                 4.422669    0.677793    1.284694
H                 5.378943    1.054821    1.628860
C                 0.927302    0.726998   -2.599099
C                 0.275627   -4.006904   -1.693006
H                 0.834630   -4.384446   -2.539324
C                 2.006592   -0.698807   -4.187971
H                 2.625739   -0.831968   -5.066783
C                -5.113798    0.161220    1.349309
H                -6.117882    0.236721    1.749600
C                -4.016690    0.298904    2.192201
H                -4.168289    0.483239    3.246328
C                 0.876121    3.246253   -2.360622
H                 1.492624    3.367945   -3.241782
C                -0.676775    2.859142   -0.136168
C                 1.725040    0.590077   -3.732988
H                 2.119437    1.455924   -4.247687
C                 1.511246   -1.819110   -3.519110
H                 1.742999   -2.816891   -3.866808
C                -3.598494   -0.162878   -0.467495
C                -0.358245    4.160183   -0.514905
H                -0.724952    4.993999    0.070012
C                 3.292471    0.801438    2.084911
H                 3.362168    1.289159    3.047915
C                 0.431897    4.355198   -1.642685
H                 0.701361    5.354564   -1.962930
C                -4.905465   -0.075229   -0.007084
H                -5.731389   -0.191709   -0.697278
C                -1.019606   -4.360612    0.297577
H                -1.489539   -5.004439    1.030042
C                -0.310298   -4.881362   -0.779237
H                -0.211343   -5.952261   -0.910210
59
Parent 142
Fe                -0.570406   -0.125940   -0.349200
N                -0.335429    0.246745    1.779667
C                 0.831297    0.375279    2.433317
C                 0.869949    0.554683    3.820282
C                -0.319837    0.623180    4.530256
C                -1.524289    0.515293    3.847279
C                -1.496545    0.326120    2.465756
H                -2.460138    0.569661    4.385003
H                -0.309976    0.755343    5.605515
H                 1.815224    0.619198    4.340294
H                -1.625066   -2.512434    1.274922
H                 2.897863   -0.781180   -1.344548
H                -1.265110    2.663956    0.742139
H                -3.363080   -0.330236   -1.523239
N                 1.939408   -0.223315    0.394598
C                -2.729815    0.204170    1.653395
N                -0.543124   -2.125205   -0.429647
N                 0.452770   -0.360955   -1.985352
C                 3.031269   -0.341724   -0.363283
C                 0.144345   -2.633245   -1.493090
N                -0.251400    1.796644   -0.821756
C                 4.298536    0.062791    0.048151
H                 5.149791   -0.061404   -0.610044
C                 2.068557    0.300692    1.623093
N                -2.533638   -0.015995    0.336279
C                 0.717940   -1.611237   -2.390761
C                -1.089199   -2.968074    0.452191
C                 0.503986    1.981096   -1.943140
C                 4.428143    0.635753    1.309250
H                 5.389899    0.986603    1.665570
C                 0.910163    0.730542   -2.614251
C                 0.290252   -4.001792   -1.677788
H                 0.841839   -4.381182   -2.528169
C                 1.981685   -0.698075   -4.205989
H                 2.593963   -0.832501   -5.089422
C                -5.112311    0.177229    1.331409
H                -6.118008    0.255840    1.727041
C                -4.018662    0.306853    2.180099
H                -4.174370    0.488091    3.234195
C                 0.852610    3.250575   -2.384607
H                 1.457141    3.371094   -3.274194
C                -0.670213    2.866738   -0.138894
C                 1.698369    0.591836   -3.754565
H                 2.085126    1.456879   -4.276363
C                 1.497913   -1.817553   -3.527395
H                 1.731855   -2.815945   -3.871889
C                -3.589579   -0.146515   -0.479346
C                -0.360542    4.167444   -0.526287
H                -0.722205    5.002244    0.060367
C                 3.298401    0.756834    2.110477
H                 3.375225    1.216508    3.086553
C                 0.414190    4.360792   -1.664933
H                 0.676264    5.359804   -1.992336
C                -4.898412   -0.054936   -0.024865
H                -5.721481   -0.164919   -0.719549
C                -0.981187   -4.350594    0.328922
H                -1.439971   -4.992616    1.070001
C                -0.281308   -4.873967   -0.752847
H                -0.178661   -5.945096   -0.879002
59
Parent 143
Fe                -0.558429   -0.116668   -0.344281
N                -0.335859    0.242729    1.783630
C                 0.829028    0.359581    2.442636
C                 0.862865    0.522247    3.831766
C                -0.329567    0.586388    4.537833
C                -1.531929    0.490464    3.849319
C                -1.499560    0.317267    2.465902
H                -2.469748    0.541187    4.383985
H                -0.323293    0.705999    5.614584
H                 1.805851    0.577914    4.356832
H                -1.587049   -2.496281    1.304150
H                 2.887104   -0.719603   -1.362541
H                -1.244454    2.675295    0.745880
H                -3.349647   -0.300469   -1.536563
N                 1.933083   -0.197412    0.390353
C                -2.729652    0.206419    1.647096
N                -0.524836   -2.115586   -0.414077
N                 0.445538   -0.357520   -1.991643
C                 3.024300   -0.309397   -0.369355
C                 0.153303   -2.627654   -1.481629
N                -0.249111    1.804013   -0.827398
C                 4.296221    0.066522    0.054661
H                 5.146667   -0.050860   -0.605794
C                 2.067198    0.290704    1.633373
N                -2.527895   -0.004843    0.329493
C                 0.713427   -1.608950   -2.391395
C                -1.058349   -2.955108    0.478532
C                 0.491336    1.985250   -1.959292
C                 4.431646    0.602106    1.331371
H                 5.397548    0.929365    1.698715
C                 0.893502    0.732622   -2.629686
C                 0.302955   -3.996767   -1.659273
H                 0.847377   -4.379157   -2.512960
C                 1.957414   -0.700641   -4.222476
H                 2.563019   -0.837381   -5.110156
C                -5.110519    0.192162    1.313671
H                -6.117827    0.272258    1.704903
C                -4.020455    0.310756    2.168622
H                -4.180287    0.485027    3.223314
C                 0.830899    3.253624   -2.410753
H                 1.423326    3.371862   -3.308764
C                -0.661503    2.875923   -0.143633
C                 1.672335    0.590778   -3.776031
H                 2.051661    1.454357   -4.305648
C                 1.484948   -1.818431   -3.533256
H                 1.721075   -2.817774   -3.873497
C                -3.580303   -0.124306   -0.492231
C                -0.359922    4.175737   -0.540539
H                -0.715784    5.012235    0.047246
C                 3.302402    0.716262    2.134321
H                 3.384726    1.146982    3.123010
C                 0.399187    4.365948   -1.690128
H                 0.654414    5.364135   -2.025354
C                -4.890973   -0.030608   -0.043298
H                -5.711143   -0.131566   -0.742793
C                -0.946264   -4.337924    0.362639
H                -1.394823   -4.977116    1.112386
C                -0.255437   -4.865364   -0.723033
H                -0.149733   -5.936853   -0.843479
59
Parent 144
Fe                -0.545596   -0.106434   -0.338839
N                -0.336235    0.238223    1.788178
C                 0.826916    0.344527    2.451894
C                 0.856426    0.490364    3.842920
C                -0.338471    0.548592    4.545528
C                -1.538909    0.463334    3.852117
C                -1.502284    0.306507    2.466937
H                -2.478529    0.509364    4.384080
H                -0.335520    0.655491    5.623627
H                 1.797411    0.538244    4.372277
H                -1.554034   -2.478270    1.331249
H                 2.878048   -0.661203   -1.376904
H                -1.220891    2.688632    0.749327
H                -3.334733   -0.267241   -1.549597
N                 1.927765   -0.173030    0.387991
C                -2.729078    0.206090    1.641886
N                -0.508988   -2.105215   -0.399050
N                 0.439598   -0.354478   -1.996682
C                 3.018257   -0.277233   -0.373807
C                 0.160031   -2.622030   -1.470116
N                -0.244178    1.811983   -0.832509
C                 4.293538    0.075273    0.060134
H                 5.143193   -0.034207   -0.602664
C                 2.065732    0.282788    1.643137
N                -2.521423    0.007166    0.323412
C                 0.709100   -1.607240   -2.390849
C                -1.032488   -2.940796    0.503110
C                 0.481624    1.989023   -1.974583
C                 4.433467    0.577189    1.349895
H                 5.402412    0.884946    1.725940
C                 0.879159    0.733850   -2.643721
C                 0.310930   -3.991859   -1.641428
H                 0.848197   -4.377922   -2.498026
C                 1.935040   -0.704975   -4.236912
H                 2.534212   -0.844619   -5.128509
C                -5.108166    0.200145    1.297350
H                -6.117201    0.278503    1.684482
C                -4.021938    0.308060    2.158654
H                -4.186136    0.472336    3.214326
C                 0.812859    3.255847   -2.436350
H                 1.393347    3.371024   -3.342530
C                -0.649638    2.886279   -0.148453
C                 1.648901    0.588147   -3.795688
H                 2.021495    1.449885   -4.333022
C                 1.472631   -1.820548   -3.537408
H                 1.710239   -2.820962   -3.873448
C                -3.569949   -0.101467   -0.504541
C                -0.355403    4.184791   -0.555245
H                -0.705106    5.023464    0.033141
C                 3.304850    0.682817    2.154927
H                 3.391347    1.087289    3.154248
C                 0.388316    4.370848   -1.715468
H                 0.637212    5.367869   -2.058816
C                -4.882598   -0.009471   -0.060763
H                -5.699718   -0.101508   -0.765067
C                -0.918835   -4.324003    0.393861
H                -1.359170   -4.959873    1.151280
C                -0.236924   -4.856243   -0.695161
H                -0.130105   -5.928186   -0.810482
59
Parent 145
Fe                -0.531608   -0.097224   -0.332474
N                -0.336442    0.234852    1.793500
C                 0.824989    0.332505    2.461421
C                 0.850207    0.465749    3.853708
C                -0.347184    0.520067    4.552621
C                -1.545690    0.443115    3.854738
C                -1.504790    0.298555    2.468402
H                -2.487090    0.485988    4.383865
H                -0.347553    0.617593    5.631612
H                 1.789192    0.507544    4.387092
H                -1.521843   -2.462771    1.356185
H                 2.869389   -0.612209   -1.386298
H                -1.197080    2.700684    0.754344
H                -3.317825   -0.239389   -1.561092
N                 1.922851   -0.152340    0.388341
C                -2.728019    0.205979    1.637258
N                -0.493401   -2.095962   -0.385390
N                 0.435294   -0.351368   -2.000424
C                 3.012567   -0.251100   -0.375251
C                 0.166277   -2.616708   -1.460397
N                -0.238212    1.819331   -0.835714
C                 4.290941    0.079683    0.066608
H                 5.139773   -0.023828   -0.598175
C                 2.064430    0.275336    1.653303
N                -2.513967    0.017739    0.318381
C                 0.705253   -1.605189   -2.390627
C                -1.007779   -2.928290    0.524991
C                 0.473146    1.992774   -1.987453
C                 4.435149    0.552065    1.366943
H                 5.406935    0.841653    1.749979
C                 0.866288    0.735458   -2.655815
C                 0.317065   -3.987139   -1.627299
H                 0.846844   -4.376268   -2.487195
C                 1.912726   -0.707907   -4.251150
H                 2.504819   -0.849957   -5.147096
C                -5.105144    0.204551    1.281253
H                -6.116072    0.280247    1.663971
C                -4.023120    0.304554    2.148877
H                -4.192093    0.459971    3.205191
C                 0.795575    3.258264   -2.458930
H                 1.364263    3.370804   -3.372898
C                -0.637397    2.895700   -0.151303
C                 1.626259    0.586586   -3.813823
H                 1.991872    1.446781   -4.358374
C                 1.460063   -1.821614   -3.542401
H                 1.698244   -2.822842   -3.875594
C                -3.558156   -0.082703   -0.515767
C                -0.351065    4.193084   -0.567416
H                -0.695202    5.033621    0.021592
C                 3.307225    0.651525    2.173777
H                 3.397738    1.032780    3.181794
C                 0.377464    4.375567   -1.737753
H                 0.619572    5.371578   -2.088785
C                -4.872993    0.006436   -0.077524
H                -5.686808   -0.078881   -0.786505
C                -0.893801   -4.311819    0.420475
H                -1.326563   -4.944946    1.184539
C                -0.221206   -4.848033   -0.672432
H                -0.114297   -5.920351   -0.784140
59
Parent 146
Fe                -0.514937   -0.094999   -0.323287
N                -0.333263    0.240152    1.801686
C                 0.825680    0.341215    2.473697
C                 0.842382    0.513313    3.862066
C                -0.358883    0.595291    4.551441
C                -1.553881    0.506038    3.849216
C                -1.505374    0.326781    2.467265
H                -2.497980    0.568957    4.371462
H                -0.364565    0.724553    5.627064
H                 1.776218    0.569451    4.402650
H                -1.467297   -2.468702    1.374936
H                 2.849706   -0.569758   -1.394412
H                -1.197610    2.696989    0.768632
H                -3.293430   -0.267457   -1.564918
N                 1.914636   -0.130148    0.391908
C                -2.724052    0.220072    1.630865
N                -0.462867   -2.093002   -0.378685
N                 0.433055   -0.340355   -2.004057
C                 3.002777   -0.252567   -0.370497
C                 0.186638   -2.608029   -1.462742
N                -0.247154    1.824214   -0.831122
C                 4.292814    0.001646    0.087411
H                 5.139133   -0.117157   -0.577986
C                 2.067765    0.248293    1.671746
N                -2.502238    0.015298    0.315955
C                 0.706695   -1.591872   -2.399033
C                -0.960498   -2.929932    0.536839
C                 0.448220    2.004169   -1.991577
C                 4.452009    0.415628    1.405444
H                 5.434480    0.640121    1.804451
C                 0.845826    0.750477   -2.664420
C                 0.344602   -3.977212   -1.633235
H                 0.866208   -4.361627   -2.500226
C                 1.883077   -0.683655   -4.274021
H                 2.464557   -0.820401   -5.177721
C                -5.099035    0.205128    1.261527
H                -6.112405    0.281501    1.637624
C                -4.022369    0.320422    2.133970
H                -4.198133    0.487800    3.187360
C                 0.750142    3.272656   -2.468648
H                 1.305746    3.390469   -3.389967
C                -0.650576    2.896922   -0.143643
C                 1.592036    0.608374   -3.832263
H                 1.943359    1.471710   -4.381272
C                 1.447940   -1.801562   -3.560804
H                 1.688999   -2.800579   -3.898569
C                -3.540879   -0.099061   -0.523039
C                -0.384374    4.196978   -0.564793
H                -0.731480    5.034275    0.027099
C                 3.325388    0.540560    2.210340
H                 3.432751    0.872978    3.233449
C                 0.327829    4.386185   -1.744054
H                 0.553736    5.384420   -2.099530
C                -4.858558   -0.009238   -0.093370
H                -5.668143   -0.106529   -0.805651
C                -0.838471   -4.312547    0.429017
H                -1.257395   -4.949586    1.197534
C                -0.175749   -4.842879   -0.672767
H                -0.062797   -5.914304   -0.787077
59
Parent 147
Fe                -0.499669   -0.085384   -0.316430
N                -0.333226    0.235596    1.807677
C                 0.823831    0.326290    2.484311
C                 0.836044    0.485519    3.874147
C                -0.367840    0.564291    4.559617
C                -1.560740    0.484654    3.852449
C                -1.507701    0.318529    2.469061
H                -2.506686    0.545133    4.371698
H                -0.377076    0.683981    5.636324
H                 1.767847    0.535543    4.418832
H                -1.432102   -2.453403    1.400942
H                 2.844022   -0.514154   -1.401582
H                -1.174796    2.709067    0.772572
H                -3.273916   -0.232358   -1.577970
N                 1.911506   -0.108411    0.394121
C                -2.722370    0.221873    1.625728
N                -0.444439   -2.083591   -0.363563
N                 0.430660   -0.337018   -2.006361
C                 2.999138   -0.224052   -0.370047
C                 0.196426   -2.602403   -1.451032
N                -0.242556    1.831608   -0.835238
C                 4.291167    0.004761    0.095518
H                 5.136995   -0.106483   -0.571791
C                 2.066789    0.237249    1.683252
N                -2.493577    0.029066    0.310329
C                 0.704903   -1.589548   -2.397365
C                -0.932205   -2.917340    0.560142
C                 0.436992    2.007951   -2.005641
C                 4.453186    0.382934    1.423890
H                 5.437652    0.585317    1.829705
C                 0.831310    0.752147   -2.676980
C                 0.355689   -3.972080   -1.616592
H                 0.870143   -4.359474   -2.486553
C                 1.856882   -0.686621   -4.289895
H                 2.428883   -0.825928   -5.199246
C                -5.094943    0.215046    1.243134
H                -6.110336    0.289552    1.614146
C                -4.023056    0.319870    2.122877
H                -4.204073    0.477192    3.176990
C                 0.727655    3.275044   -2.493292
H                 1.270350    3.390148   -3.422621
C                -0.640571    2.906369   -0.147872
C                 1.564789    0.606715   -3.852457
H                 1.906032    1.468391   -4.410363
C                 1.434704   -1.802488   -3.565756
H                 1.676321   -2.802276   -3.900824
C                -3.527160   -0.074332   -0.535843
C                -0.384638    4.205207   -0.579162
H                -0.726792    5.044349    0.013007
C                 3.326916    0.500537    2.230444
H                 3.436880    0.804276    3.262121
C                 0.310820    4.390822   -1.768919
H                 0.528016    5.387989   -2.132707
C                -4.847182    0.013823   -0.112522
H                -5.653088   -0.074554   -0.830133
C                -0.808362   -4.300193    0.457585
H                -1.219128   -4.934505    1.232742
C                -0.154254   -4.834325   -0.647515
H                -0.040056   -5.906038   -0.757822
59
Parent 148
Fe                -0.483902   -0.076475   -0.309321
N                -0.333079    0.230988    1.814162
C                 0.821970    0.310606    2.495528
C                 0.829425    0.457957    3.886601
C                -0.377182    0.535091    4.567771
C                -1.567827    0.465648    3.855523
C                -1.509975    0.311722    2.470952
H                -2.515703    0.524873    4.371461
H                -0.390156    0.646034    5.645376
H                 1.759000    0.501683    4.435616
H                -1.394543   -2.440085    1.426908
H                 2.838883   -0.454709   -1.407530
H                -1.154453    2.720038    0.775552
H                -3.253527   -0.196905   -1.590430
N                 1.908728   -0.085934    0.397433
C                -2.720398    0.225641    1.620514
N                -0.424069   -2.075076   -0.348246
N                 0.428880   -0.333773   -2.008350
C                 2.995917   -0.194619   -0.368378
C                 0.208271   -2.597047   -1.439271
N                -0.239529    1.838317   -0.839775
C                 4.289837    0.005829    0.104873
H                 5.135239   -0.097512   -0.564225
C                 2.065937    0.224222    1.695660
N                -2.484399    0.043550    0.304975
C                 0.704192   -1.587133   -2.395600
C                -0.901319   -2.906159    0.583324
C                 0.424018    2.011428   -2.019855
C                 4.454494    0.344741    1.443441
H                 5.440880    0.522333    1.856106
C                 0.815945    0.753804   -2.689526
C                 0.369651   -3.967040   -1.600308
H                 0.876945   -4.356922   -2.473380
C                 1.829651   -0.689078   -4.306211
H                 2.391535   -0.830718   -5.221500
C                -5.090378    0.229072    1.224147
H                -6.107792    0.303075    1.589711
C                -4.023451    0.323051    2.111242
H                -4.209850    0.471443    3.165774
C                 0.702372    3.277220   -2.518009
H                 1.232107    3.389825   -3.455097
C                -0.633151    2.914933   -0.152816
C                 1.535916    0.605341   -3.872976
H                 1.865956    1.465446   -4.439976
C                 1.421692   -1.803036   -3.570991
H                 1.664173   -2.803449   -3.903560
C                -3.512742   -0.048395   -0.548366
C                -0.388619    4.212611   -0.594198
H                -0.726613    5.053393   -0.001958
C                 3.328476    0.455171    2.251425
H                 3.440969    0.727458    3.291533
C                 0.290049    4.394992   -1.794103
H                 0.497721    5.391155   -2.166095
C                -4.835117    0.039664   -0.131866
H                -5.637162   -0.039510   -0.854869
C                -0.774794   -4.289133    0.485641
H                -1.176901   -4.921102    1.267231
C                -0.129148   -4.826393   -0.622892
H                -0.013042   -5.898273   -0.729536
59
Parent 149
Fe                -0.467206   -0.060731   -0.302829
N                -0.331742    0.221140    1.822500
C                 0.820539    0.276618    2.510886
C                 0.821355    0.406058    3.903742
C                -0.388562    0.486811    4.578816
C                -1.575991    0.439080    3.859310
C                -1.511643    0.304463    2.473071
H                -2.526302    0.501089    4.370491
H                -0.406387    0.584797    5.657608
H                 1.747524    0.436871    4.459240
H                -1.332142   -2.419066    1.467318
H                 2.832483   -0.326625   -1.423464
H                -1.156284    2.736589    0.762063
H                -3.229417   -0.123310   -1.607539
N                 1.905831   -0.039001    0.398157
C                -2.716978    0.241466    1.613565
N                -0.386322   -2.060089   -0.322309
N                 0.427441   -0.325337   -2.011327
C                 2.992544   -0.137417   -0.369698
C                 0.239370   -2.585309   -1.415705
N                -0.253504    1.849601   -0.857131
C                 4.289988   -0.010417    0.118901
H                 5.134742   -0.100195   -0.552940
C                 2.066236    0.188454    1.713440
N                -2.473031    0.077274    0.297264
C                 0.713394   -1.579405   -2.388111
C                -0.844723   -2.887577    0.621728
C                 0.390186    2.018991   -2.048762
C                 4.459206    0.236060    1.476863
H                 5.449028    0.349765    1.903568
C                 0.789824    0.759591   -2.710058
C                 0.412629   -3.954950   -1.566475
H                 0.913791   -4.347703   -2.441799
C                 1.801360   -0.688261   -4.323444
H                 2.352914   -0.833205   -5.244493
C                -5.083606    0.272366    1.200448
H                -6.103032    0.349853    1.559656
C                -4.022426    0.343388    2.096643
H                -4.214884    0.477471    3.152053
C                 0.643408    3.282994   -2.564900
H                 1.156826    3.392418   -3.511418
C                -0.651232    2.928431   -0.175939
C                 1.495919    0.607059   -3.901609
H                 1.807099    1.464829   -4.482656
C                 1.417863   -1.799274   -3.570326
H                 1.668724   -2.800073   -3.895441
C                -3.495332    0.009286   -0.565023
C                -0.430825    4.224364   -0.634773
H                -0.771220    5.066953   -0.046461
C                 3.333385    0.336669    2.286408
H                 3.451025    0.534366    3.342555
C                 0.226823    4.402939   -1.846978
H                 0.414825    5.397699   -2.232900
C                -4.820035    0.102041   -0.156546
H                -5.617535    0.041959   -0.886396
C                -0.705521   -4.270128    0.534780
H                -1.092539   -4.899078    1.326352
C                -0.066786   -4.810605   -0.576039
H                 0.058936   -5.882170   -0.674670
59
Parent 150
Fe                -0.451057   -0.052829   -0.295989
N                -0.332420    0.216091    1.829588
C                 0.817775    0.259751    2.522316
C                 0.814056    0.382333    3.915670
C                -0.398312    0.466345    4.586246
C                -1.583372    0.429149    3.862081
C                -1.514360    0.302461    2.475295
H                -2.535367    0.494100    4.369816
H                -0.419732    0.559588    5.665395
H                 1.738100    0.407805    4.474974
H                -1.284440   -2.409876    1.494199
H                 2.828434   -0.251457   -1.425376
H                -1.146943    2.744442    0.759895
H                -3.211781   -0.081630   -1.617562
N                 1.903435   -0.010025    0.403590
C                -2.715325    0.251496    1.609115
N                -0.357682   -2.053142   -0.305653
N                 0.426667   -0.320907   -2.013753
C                 2.989867   -0.103812   -0.365236
C                 0.259509   -2.579310   -1.403439
N                -0.257128    1.854747   -0.864972
C                 4.288185   -0.021420    0.130455
H                 5.132838   -0.104324   -0.542376
C                 2.064491    0.168998    1.726575
N                -2.464663    0.097657    0.292868
C                 0.717774   -1.575196   -2.385905
C                -0.803390   -2.879260    0.645520
C                 0.371045    2.022337   -2.065126
C                 4.458596    0.170695    1.497014
H                 5.449410    0.245480    1.929937
C                 0.772789    0.762321   -2.723279
C                 0.437428   -3.948632   -1.550988
H                 0.931446   -4.342466   -2.429859
C                 1.777679   -0.687923   -4.338517
H                 2.320145   -0.834723   -5.264661
C                -5.079382    0.296460    1.183991
H                -6.100412    0.375374    1.538331
C                -4.022669    0.355238    2.086401
H                -4.219861    0.481133    3.141985
C                 0.608131    3.285288   -2.591735
H                 1.108939    3.392965   -3.545195
C                -0.654612    2.934657   -0.185193
C                 1.466995    0.607598   -3.921771
H                 1.765415    1.464028   -4.511437
C                 1.410735   -1.797175   -3.574232
H                 1.665179   -2.798053   -3.896312
C                -3.482492    0.042227   -0.575202
C                -0.449595    4.229471   -0.654070
H                -0.789170    5.072863   -0.066415
C                 3.332850    0.267057    2.307240
H                 3.451752    0.420324    3.370593
C                 0.191696    4.406155   -1.875380
H                 0.367104    5.400071   -2.269314
C                -4.809132    0.136759   -0.172959
H                -5.602964    0.086747   -0.907566
C                -0.658991   -4.261552    0.562099
H                -1.035705   -4.889399    1.359488
C                -0.028523   -4.802946   -0.552860
H                 0.101027   -5.874276   -0.649079
59
Parent 151
Fe                -0.434773   -0.048548   -0.288870
N                -0.333471    0.213028    1.835768
C                 0.814895    0.249284    2.532050
C                 0.807304    0.364786    3.925813
C                -0.407324    0.448758    4.592655
C                -1.590290    0.419036    3.864571
C                -1.517213    0.299720    2.477275
H                -2.543760    0.484431    4.369530
H                -0.432013    0.536745    5.672178
H                 1.729681    0.385971    4.488109
H                -1.247550   -2.405322    1.514496
H                 2.826069   -0.203956   -1.421742
H                -1.128214    2.749236    0.763701
H                -3.197099   -0.053873   -1.625444
N                 1.901950    0.008335    0.410920
C                -2.714135    0.257331    1.605222
N                -0.336185   -2.050122   -0.293406
N                 0.426364   -0.319692   -2.015365
C                 2.988265   -0.079903   -0.358697
C                 0.271624   -2.577112   -1.396029
N                -0.253169    1.856978   -0.867753
C                 4.286503   -0.019854    0.140326
H                 5.131366   -0.096562   -0.532960
C                 2.062561    0.159896    1.737624
N                -2.457435    0.110973    0.289266
C                 0.718294   -1.574379   -2.385721
C                -0.773142   -2.875351    0.662502
C                 0.361124    2.022776   -2.075321
C                 4.456720    0.141430    1.510932
H                 5.447638    0.196495    1.946544
C                 0.760821    0.762028   -2.732801
C                 0.449637   -3.946417   -1.543148
H                 0.936068   -4.341144   -2.425821
C                 1.754496   -0.690714   -4.352642
H                 2.287706   -0.839249   -5.283873
C                -5.075958    0.312146    1.170083
H                -6.098369    0.392042    1.520226
C                -4.023097    0.362267    2.077556
H                -4.224335    0.482406    3.133084
C                 0.587171    3.284776   -2.609281
H                 1.076830    3.390808   -3.568704
C                -0.647186    2.937949   -0.187495
C                 1.443105    0.605160   -3.938016
H                 1.731969    1.460386   -4.534162
C                 1.399680   -1.798422   -3.580150
H                 1.654120   -2.799582   -3.901347
C                -3.471516    0.064138   -0.583368
C                -0.452545    4.231753   -0.663376
H                -0.788816    5.075970   -0.074991
C                 3.330865    0.232511    2.321732
H                 3.449536    0.360983    3.388409
C                 0.174220    4.406578   -1.892553
H                 0.341067    5.399734   -2.292077
C                -4.799859    0.159890   -0.186498
H                -5.590494    0.116827   -0.924998
C                -0.628246   -4.257673    0.579740
H                -0.997732   -4.884786    1.381071
C                -0.006738   -4.799848   -0.539766
H                 0.123023   -5.871176   -0.635743
59
Parent 152
Fe                -0.418642   -0.046222   -0.281685
N                -0.334658    0.211261    1.841152
C                 0.811985    0.243213    2.540663
C                 0.800679    0.355084    3.934503
C                -0.416129    0.439507    4.597650
C                -1.597078    0.414214    3.865992
C                -1.520163    0.298700    2.478502
H                -2.551923    0.480464    4.368274
H                -0.443984    0.524890    5.677308
H                 1.721510    0.373980    4.499483
H                -1.213245   -2.403974    1.531877
H                 2.824544   -0.172183   -1.415849
H                -1.106393    2.751812    0.771126
H                -3.184077   -0.034942   -1.632598
N                 1.900982    0.020823    0.418873
C                -2.713274    0.261619    1.601091
N                -0.317625   -2.049165   -0.283887
N                 0.425928   -0.319256   -2.016683
C                 2.987279   -0.063733   -0.351145
C                 0.280062   -2.576346   -1.391933
N                -0.246442    1.857913   -0.867432
C                 4.285193   -0.018455    0.150199
H                 5.130437   -0.091024   -0.523056
C                 2.060718    0.154353    1.747817
N                -2.450890    0.120358    0.285656
C                 0.716591   -1.574265   -2.387215
C                -0.746292   -2.874149    0.675906
C                 0.354817    2.022614   -2.081683
C                 4.454754    0.122350    1.523198
H                 5.445549    0.164279    1.960530
C                 0.750816    0.761441   -2.740106
C                 0.456651   -3.945661   -1.540292
H                 0.934985   -4.340739   -2.427202
C                 1.731138   -0.692998   -4.366471
H                 2.255032   -0.842735   -5.302784
C                -5.073103    0.322378    1.156999
H                -6.096815    0.402579    1.503282
C                -4.023769    0.366940    2.068872
H                -4.228771    0.483024    3.124160
C                 0.571860    3.284014   -2.621011
H                 1.051125    3.388979   -3.585790
C                -0.635944    2.939569   -0.185529
C                 1.421194    0.603102   -3.951931
H                 1.702018    1.457520   -4.553061
C                 1.386296   -1.799694   -3.587808
H                 1.639061   -2.801079   -3.909616
C                -3.461598    0.079060   -0.590885
C                -0.449734    4.232688   -0.666465
H                -0.781945    5.077405   -0.076480
C                 3.328661    0.210021    2.334176
H                 3.446736    0.322094    3.402791
C                 0.163472    4.406365   -1.902697
H                 0.323338    5.399028   -2.306276
C                -4.791555    0.175288   -0.198972
H                -5.579235    0.136702   -0.940884
C                -0.602366   -4.256548    0.592154
H                -0.964951   -4.883460    1.396780
C                 0.009200   -4.798886   -0.532656
H                 0.138000   -5.870237   -0.629669
59
Parent 153
Fe                -0.402987   -0.044547   -0.274523
N                -0.336058    0.209410    1.845979
C                 0.808852    0.236490    2.548782
C                 0.793754    0.345561    3.942614
C                -0.425200    0.431789    4.601919
C                -1.604070    0.411484    3.866636
C                -1.523339    0.298962    2.479035
H                -2.560239    0.479670    4.366171
H                -0.456227    0.515256    5.681643
H                 1.712969    0.361957    4.510362
H                -1.173600   -2.404419    1.551059
H                 2.823477   -0.139692   -1.409875
H                -1.087257    2.753121    0.778270
H                -3.171863   -0.014693   -1.640150
N                 1.900321    0.033113    0.426710
C                -2.712743    0.267925    1.596354
N                -0.297273   -2.049130   -0.273955
N                 0.424712   -0.318897   -2.017877
C                 2.986632   -0.048432   -0.343553
C                 0.289807   -2.575884   -1.387833
N                -0.241610    1.858185   -0.867169
C                 4.284046   -0.020532    0.160281
H                 5.129798   -0.089399   -0.512714
C                 2.058808    0.146884    1.757810
N                -2.444937    0.130692    0.281536
C                 0.715020   -1.574033   -2.388659
C                -0.715175   -2.874254    0.690384
C                 0.346432    2.022223   -2.087936
C                 4.452594    0.097689    1.535599
H                 5.443103    0.124238    1.974762
C                 0.739678    0.760928   -2.747085
C                 0.466193   -3.945028   -1.537591
H                 0.935934   -4.339993   -2.429107
C                 1.708084   -0.694516   -4.379598
H                 2.223109   -0.845132   -5.320676
C                -5.070467    0.337369    1.143417
H                -6.095339    0.419370    1.485854
C                -4.024599    0.375523    2.059595
H                -4.233213    0.488448    3.114546
C                 0.553308    3.283157   -2.632602
H                 1.021967    3.387372   -3.602665
C                -0.627529    2.940239   -0.183696
C                 1.398741    0.601548   -3.965115
H                 1.671353    1.455377   -4.570852
C                 1.373489   -1.800391   -3.595084
H                 1.625285   -2.801840   -3.917440
C                -3.452316    0.095856   -0.598832
C                -0.450893    4.232755   -0.669625
H                -0.779760    5.077721   -0.078112
C                 3.326186    0.182772    2.346565
H                 3.443524    0.276770    3.417029
C                 0.148532    4.405723   -1.912792
H                 0.300493    5.397990   -2.320374
C                -4.783725    0.194456   -0.211852
H                -5.568522    0.161073   -0.957081
C                -0.570836   -4.256580    0.605556
H                -0.924618   -4.883605    1.413996
C                 0.029715   -4.798489   -0.525286
H                 0.158492   -5.869734   -0.623487
59
Parent 154
Fe                -0.387824   -0.042771   -0.267472
N                -0.337626    0.207044    1.850213
C                 0.805474    0.228584    2.556421
C                 0.786425    0.333111    3.950354
C                -0.434727    0.420212    4.605811
C                -1.611431    0.405740    3.866792
C                -1.526787    0.297895    2.478975
H                -2.568949    0.475162    4.363605
H                -0.469044    0.500366    5.685689
H                 1.703990    0.346267    4.520920
H                -1.130480   -2.404474    1.572280
H                 2.822958   -0.106586   -1.403663
H                -1.068129    2.754643    0.785036
H                -3.159435    0.009995   -1.648660
N                 1.899974    0.045227    0.434479
C                -2.712474    0.274113    1.590988
N                -0.276632   -2.049158   -0.263370
N                 0.422468   -0.318952   -2.018899
C                 2.986386   -0.032380   -0.335955
C                 0.298986   -2.575720   -1.383255
N                -0.237043    1.858351   -0.867088
C                 4.283115   -0.020725    0.170235
H                 5.129551   -0.085217   -0.502323
C                 2.056818    0.139381    1.767442
N                -2.439227    0.142074    0.276717
C                 0.712315   -1.574296   -2.389853
C                -0.681971   -2.874146    0.706383
C                 0.337686    2.021411   -2.094263
C                 4.450242    0.075216    1.547541
H                 5.440293    0.087372    1.988352
C                 0.727791    0.759816   -2.753936
C                 0.475413   -3.944698   -1.534097
H                 0.935786   -4.339731   -2.430432
C                 1.684009   -0.696979   -4.392346
H                 2.190154   -0.848684   -5.338053
C                -5.067903    0.354384    1.128985
H                -6.093906    0.438510    1.467530
C                -4.025660    0.384335    2.049644
H                -4.237990    0.493154    3.104315
C                 0.534673    3.281751   -2.644236
H                 0.992692    3.384994   -3.619476
C                -0.619109    2.940941   -0.182124
C                 1.375533    0.599118   -3.977991
H                 1.640128    1.452250   -4.588254
C                 1.359456   -1.801831   -3.601980
H                 1.610196   -2.803424   -3.924702
C                -3.443072    0.115670   -0.607673
C                -0.451754    4.232724   -0.673018
H                -0.777022    5.078084   -0.080067
C                 3.323381    0.156761    2.358409
H                 3.439642    0.233087    3.430429
C                 0.133858    4.404681   -1.922999
H                 0.278157    5.396456   -2.334539
C                -4.775886    0.217197   -0.225698
H                -5.557699    0.190655   -0.974348
C                -0.536846   -4.256377    0.620847
H                -0.880421   -4.883286    1.433758
C                 0.051294   -4.798136   -0.516481
H                 0.180214   -5.869278   -0.615631
59
Parent 155
Fe                -0.372567   -0.040647   -0.260491
N                -0.338418    0.204928    1.854149
C                 0.802899    0.223243    2.563566
C                 0.779931    0.322993    3.957596
C                -0.443459    0.408414    4.609427
C                -1.618073    0.397416    3.866885
C                -1.529531    0.294530    2.478865
H                -2.576990    0.466169    4.361132
H                -0.481073    0.484998    5.689457
H                 1.695955    0.334298    4.530754
H                -1.094604   -2.402742    1.590873
H                 2.823060   -0.082218   -1.396678
H                -1.044338    2.757272    0.792998
H                -3.145698    0.035350   -1.657249
N                 1.900380    0.054723    0.442368
C                -2.711569    0.275963    1.585831
N                -0.260522   -2.048714   -0.254135
N                 0.419505   -0.319481   -2.019795
C                 2.986895   -0.018593   -0.328234
C                 0.303204   -2.575946   -1.379675
N                -0.228901    1.858916   -0.865775
C                 4.283031   -0.015104    0.179576
H                 5.130179   -0.075378   -0.492466
C                 2.055657    0.136541    1.776454
N                -2.432709    0.152070    0.271919
C                 0.706799   -1.575389   -2.391383
C                -0.655957   -2.872981    0.720277
C                 0.332981    2.020410   -2.099049
C                 4.448815    0.067025    1.558027
H                 5.438486    0.071804    1.999822
C                 0.717614    0.758041   -2.759820
C                 0.477125   -3.945070   -1.531791
H                 0.927901   -4.340834   -2.432652
C                 1.659299   -0.701123   -4.404472
H                 2.156577   -0.854377   -5.354620
C                -5.064918    0.361408    1.115090
H                -6.092249    0.444063    1.449981
C                -4.026359    0.384259    2.040176
H                -4.242679    0.486206    3.094751
C                 0.522530    3.280004   -2.653576
H                 0.970388    3.381861   -3.633675
C                -0.605439    2.942405   -0.179019
C                 1.354018    0.595407   -3.989661
H                 1.612354    1.447628   -4.603870
C                 1.342605   -1.804712   -3.608996
H                 1.590727   -2.806752   -3.932355
C                -3.432922    0.133301   -0.616468
C                -0.445005    4.233350   -0.674207
H                -0.765402    5.079446   -0.079648
C                 3.321477    0.144344    2.368818
H                 3.436628    0.209729    3.441719
C                 0.127489    4.403719   -1.930565
H                 0.266022    5.394896   -2.345511
C                -4.767350    0.233568   -0.239255
H                -5.546117    0.213335   -0.991287
C                -0.512714   -4.255373    0.633772
H                -0.848061   -4.881729    1.450530
C                 0.062997   -4.797865   -0.509490
H                 0.190104   -5.869128   -0.609677
59
Parent 156
Fe                -0.357225   -0.039228   -0.253562
N                -0.338503    0.203730    1.857880
C                 0.801066    0.221521    2.570348
C                 0.774240    0.318827    3.964298
C                -0.451374    0.402217    4.612527
C                -1.623960    0.391934    3.866640
C                -1.531572    0.291653    2.478618
H                -2.584293    0.459769    4.358298
H                -0.492248    0.477034    5.692565
H                 1.688785    0.330116    4.539894
H                -1.064832   -2.401645    1.605937
H                 2.823746   -0.068173   -1.388877
H                -1.017580    2.759394    0.802919
H                -3.131558    0.053932   -1.665088
N                 1.901474    0.060996    0.450484
C                -2.710095    0.275277    1.580862
N                -0.247890   -2.048801   -0.246977
N                 0.416134   -0.320247   -2.020694
C                 2.988103   -0.009233   -0.320130
C                 0.303718   -2.576714   -1.378119
N                -0.218239    1.859261   -0.862689
C                 4.283745   -0.008094    0.188944
H                 5.131611   -0.065490   -0.482432
C                 2.055264    0.137283    1.785190
N                -2.425699    0.158897    0.267434
C                 0.699239   -1.576801   -2.393906
C                -0.635684   -2.872486    0.730960
C                 0.331399    2.019420   -2.101605
C                 4.448281    0.067922    1.567986
H                 5.437654    0.070443    2.010456
C                 0.708891    0.756291   -2.764494
C                 0.473208   -3.946130   -1.532353
H                 0.914299   -4.342613   -2.437668
C                 1.634152   -0.705138   -4.416403
H                 2.122529   -0.859778   -5.370932
C                -5.061642    0.360435    1.101807
H                -6.090393    0.439659    1.433177
C                -4.026633    0.379233    2.031024
H                -4.246974    0.474614    3.085404
C                 0.515467    3.278450   -2.659456
H                 0.953747    3.379121   -3.644003
C                -0.588167    2.943571   -0.173509
C                 1.333892    0.591912   -4.000024
H                 1.587275    1.443391   -4.617321
C                 1.323683   -1.807724   -3.616941
H                 1.567989   -2.810267   -3.941648
C                -3.422421    0.144761   -0.624666
C                -0.432813    4.233871   -0.671822
H                -0.747551    5.080645   -0.075201
C                 3.320447    0.142058    2.378550
H                 3.434538    0.202568    3.451888
C                 0.127382    4.402897   -1.933977
H                 0.261663    5.393621   -2.351392
C                -4.758562    0.241332   -0.252072
H                -5.534379    0.224985   -1.007257
C                -0.496327   -4.255180    0.642601
H                -0.825137   -4.881120    1.462326
C                 0.067153   -4.798405   -0.506348
H                 0.190986   -5.869897   -0.608184
59
Parent 157
Fe                -0.341856   -0.038373   -0.246744
N                -0.338153    0.203180    1.861406
C                 0.799693    0.222045    2.576864
C                 0.769053    0.318952    3.970585
C                -0.458744    0.400776    4.615180
C                -1.629323    0.389556    3.866039
C                -1.533150    0.289800    2.478177
H                -2.591059    0.456817    4.355061
H                -0.502837    0.475440    5.695102
H                 1.682146    0.331392    4.548533
H                -1.037965   -2.401284    1.618849
H                 2.824893   -0.059385   -1.380685
H                -0.989598    2.761038    0.813975
H                -3.117577    0.065856   -1.672261
N                 1.903096    0.065689    0.458693
C                -2.708287    0.273565    1.575958
N                -0.236932   -2.049287   -0.241169
N                 0.412486   -0.320961   -2.021590
C                 2.989851   -0.002453   -0.311808
C                 0.302362   -2.577698   -1.377931
N                -0.206604    1.859460   -0.858587
C                 4.285019   -0.001471    0.198458
H                 5.133623   -0.056973   -0.472132
C                 2.055373    0.139645    1.793812
N                -2.418541    0.163143    0.263178
C                 0.690692   -1.578130   -2.397059
C                -0.618226   -2.872613    0.739593
C                 0.331161    2.018598   -2.102802
C                 4.448300    0.071965    1.577884
H                 5.437392    0.074174    2.020976
C                 0.700855    0.754848   -2.768365
C                 0.466324   -3.947449   -1.534919
H                 0.897591   -4.344499   -2.444698
C                 1.609131   -0.708465   -4.428001
H                 2.088784   -0.864218   -5.386761
C                -5.058204    0.355310    1.088938
H                -6.088366    0.430525    1.416864
C                -4.026580    0.372491    2.022010
H                -4.250842    0.462537    3.076053
C                 0.510685    3.277227   -2.663212
H                 0.939701    3.376943   -3.651933
C                -0.569396    2.944463   -0.166593
C                 1.314641    0.589055   -4.009391
H                 1.563786    1.439998   -4.629152
C                 1.303973   -1.810323   -3.625358
H                 1.543982   -2.813330   -3.951832
C                -3.411952    0.151101   -0.632361
C                -0.418227    4.234289   -0.667276
H                -0.726928    5.081624   -0.068295
C                 3.319946    0.143924    2.388087
H                 3.432993    0.202334    3.461688
C                 0.130085    4.402278   -1.934853
H                 0.260846    5.392681   -2.354141
C                -4.749802    0.243131   -0.264290
H                -5.522805    0.228599   -1.022410
C                -0.483883   -4.255659    0.648728
H                -0.807015   -4.881383    1.470868
C                 0.067347   -4.799431   -0.505860
H                 0.187053   -5.871188   -0.609824
59
Parent 158
Fe                -0.326203   -0.037798   -0.239996
N                -0.337438    0.202967    1.864823
C                 0.798514    0.223906    2.583522
C                 0.763738    0.321565    3.976920
C                -0.466365    0.401960    4.617573
C                -1.634758    0.388760    3.864952
C                -1.534509    0.288384    2.477364
H                -2.598004    0.455531    4.351089
H                -0.513919    0.477379    5.697296
H                 1.675253    0.335932    4.557383
H                -1.011099   -2.401189    1.631174
H                 2.827283   -0.052395   -1.371483
H                -0.959553    2.762611    0.826001
H                -3.102990    0.073177   -1.679569
N                 1.905524    0.070047    0.467530
C                -2.706172    0.271002    1.570626
N                -0.226494   -2.049938   -0.235973
N                 0.409029   -0.321604   -2.022250
C                 2.992617    0.003733   -0.302515
C                 0.299755   -2.578793   -1.378556
N                -0.193981    1.859643   -0.853854
C                 4.287191    0.005751    0.209248
H                 5.136726   -0.048153   -0.460279
C                 2.055914    0.143169    1.802999
N                -2.410968    0.165517    0.258654
C                 0.680924   -1.579444   -2.400801
C                -0.601319   -2.872982    0.747492
C                 0.331909    2.017884   -2.103220
C                 4.448838    0.078207    1.589014
H                 5.437537    0.081129    2.032968
C                 0.692792    0.753550   -2.771948
C                 0.457389   -3.948906   -1.538651
H                 0.878224   -4.346458   -2.453076
C                 1.581172   -0.711602   -4.440702
H                 2.050826   -0.868406   -5.404226
C                -5.054453    0.347311    1.075393
H                -6.086068    0.418176    1.399721
C                -4.026295    0.364487    2.012351
H                -4.254615    0.450061    3.065912
C                 0.507806    3.276194   -2.665652
H                 0.927619    3.375011   -3.658410
C                -0.548681    2.945334   -0.158642
C                 1.293789    0.586414   -4.019099
H                 1.538336    1.436887   -4.641337
C                 1.281491   -1.812843   -3.635015
H                 1.516080   -2.816356   -3.963870
C                -3.401005    0.153873   -0.640351
C                -0.400791    4.234779   -0.661157
H                -0.702713    5.082663   -0.059498
C                 3.319732    0.148281    2.398500
H                 3.431460    0.205859    3.472320
C                 0.135616    4.401840   -1.934014
H                 0.263594    5.391995   -2.354741
C                -4.740612    0.240809   -0.277004
H                -5.510748    0.226714   -1.038061
C                -0.472722   -4.256399    0.653794
H                -0.790156   -4.881967    1.478266
C                 0.065491   -4.800669   -0.506661
H                 0.180468   -5.872710   -0.613009
59
Parent 159
Fe                -0.309743   -0.037277   -0.233126
N                -0.336146    0.202969    1.868369
C                 0.797431    0.226793    2.591000
C                 0.757640    0.325798    3.984006
C                -0.475146    0.404501    4.619955
C                -1.640881    0.388460    3.863167
C                -1.535705    0.286921    2.475979
H                -2.605938    0.454481    4.345822
H                -0.526835    0.481129    5.699403
H                 1.667221    0.342753    4.567495
H                -0.981964   -2.401011    1.644023
H                 2.832258   -0.045179   -1.359990
H                -0.925130    2.764560    0.839531
H                -3.086086    0.076519   -1.687945
N                 1.909372    0.074904    0.477996
C                -2.703463    0.267347    1.564202
N                -0.215688   -2.050573   -0.230860
N                 0.406479   -0.322165   -2.022325
C                 2.997306    0.010784   -0.290882
C                 0.296079   -2.579948   -1.379695
N                -0.179615    1.859961   -0.848458
C                 4.290985    0.014957    0.223151
H                 5.141889   -0.037108   -0.444771
C                 2.057052    0.148009    1.813841
N                -2.402187    0.166102    0.253274
C                 0.669291   -1.580840   -2.405268
C                -0.583298   -2.873313    0.755561
C                 0.333724    2.017236   -2.103126
C                 4.450132    0.087240    1.603311
H                 5.438169    0.091771    2.048719
C                 0.683900    0.752240   -2.775702
C                 0.446479   -3.950453   -1.543174
H                 0.855612   -4.348512   -2.462669
C                 1.545522   -0.715083   -4.456533
H                 2.001670   -0.873086   -5.426326
C                -5.049867    0.336352    1.059522
H                -6.083104    0.402468    1.379684
C                -4.025663    0.354914    2.000844
H                -4.258619    0.436687    3.053710
C                 0.507060    3.275227   -2.667193
H                 0.917221    3.373028   -3.664081
C                -0.524342    2.946470   -0.149410
C                 1.267719    0.583560   -4.030819
H                 1.505841    1.433481   -4.656300
C                 1.252948   -1.815659   -3.647190
H                 1.479877   -2.819820   -3.979433
C                -3.388378    0.153404   -0.649677
C                -0.378616    4.235566   -0.653345
H                -0.672262    5.084106   -0.048516
C                 3.319740    0.155099    2.411354
H                 3.429467    0.212514    3.485424
C                 0.145102    4.401600   -1.931681
H                 0.271177    5.391529   -2.353509
C                -4.729925    0.234595   -0.291777
H                -5.496828    0.219750   -1.056092
C                -0.461156   -4.257117    0.658838
H                -0.772229   -4.882487    1.485878
C                 0.062430   -4.801963   -0.508002
H                 0.172034   -5.874310   -0.616920
59
Parent 160
Fe                -0.293146   -0.036497   -0.226205
N                -0.334350    0.203039    1.871827
C                 0.796634    0.229667    2.598679
C                 0.751437    0.329878    3.991277
C                -0.484175    0.406792    4.622197
C                -1.647038    0.387934    3.860945
C                -1.536580    0.285403    2.474201
H                -2.614035    0.453006    4.339853
H                -0.540280    0.484499    5.701347
H                 1.658917    0.349382    4.578020
H                -0.951392   -2.400451    1.657411
H                 2.838428   -0.036910   -1.347845
H                -0.888899    2.767133    0.853528
H                -3.067339    0.077430   -1.696866
N                 1.914012    0.080317    0.488943
C                -2.700252    0.263449    1.557170
N                -0.204650   -2.050902   -0.225478
N                 0.403587   -0.322438   -2.022038
C                 3.002948    0.018496   -0.278533
C                 0.291895   -2.580826   -1.380637
N                -0.165039    1.860659   -0.842920
C                 4.295603    0.024376    0.238096
H                 5.148032   -0.025775   -0.428016
C                 2.058665    0.152904    1.825205
N                -2.392623    0.165719    0.247464
C                 0.656776   -1.581956   -2.409542
C                -0.564536   -2.873300    0.764059
C                 0.334978    2.016857   -2.103053
C                 4.451920    0.095920    1.618714
H                 5.439182    0.101668    2.065820
C                 0.673980    0.751162   -2.779384
C                 0.434594   -3.951723   -1.547547
H                 0.831281   -4.350292   -2.472255
C                 1.507516   -0.718326   -4.472439
H                 1.949426   -0.877524   -5.448605
C                -5.044510    0.325007    1.042158
H                -6.079432    0.386709    1.357746
C                -4.024624    0.345495    1.988206
H                -4.262567    0.424232    3.040210
C                 0.505536    3.274457   -2.668967
H                 0.905199    3.371109   -3.670223
C                -0.498981    2.948075   -0.139935
C                 1.239471    0.580908   -4.042677
H                 1.470636    1.430284   -4.671506
C                 1.222554   -1.818212   -3.659314
H                 1.441509   -2.823030   -3.994914
C                -3.374559    0.151295   -0.659802
C                -0.355453    4.236771   -0.645420
H                -0.640116    5.086043   -0.037329
C                 3.320064    0.161503    2.425064
H                 3.427543    0.218308    3.499432
C                 0.154583    4.401635   -1.929503
H                 0.278620    5.391298   -2.352558
C                -4.718110    0.226985   -0.307855
H                -5.481560    0.210866   -1.075607
C                -0.449214   -4.257477    0.664315
H                -0.753522   -4.882617    1.494038
C                 0.058814   -4.802941   -0.509085
H                 0.162652   -5.875595   -0.620601
59
Parent 161
Fe                -0.277226   -0.035393   -0.219409
N                -0.332420    0.203117    1.874901
C                 0.796077    0.232141    2.605793
C                 0.745668    0.333222    3.997999
C                -0.492644    0.408386    4.624082
C                -1.652742    0.387071    3.858553
C                -1.537226    0.283903    2.472246
H                -2.621611    0.451115    4.333832
H                -0.552979    0.486887    5.702947
H                 1.651119    0.354974    4.587856
H                -0.920428   -2.399591    1.671112
H                 2.844208   -0.028108   -1.336712
H                -0.853772    2.770218    0.866929
H                -3.047875    0.077687   -1.705635
N                 1.918618    0.085980    0.499126
C                -2.696981    0.259819    1.550167
N                -0.193928   -2.050923   -0.219810
N                 0.399152   -0.322379   -2.021696
C                 3.008379    0.026149   -0.267158
C                 0.287274   -2.581344   -1.381109
N                -0.151439    1.861771   -0.837607
C                 4.300074    0.032619    0.251917
H                 5.153917   -0.015867   -0.412497
C                 2.060413    0.157235    1.835823
N                -2.383113    0.165229    0.241761
C                 0.643882   -1.582649   -2.413138
C                -0.545694   -2.872970    0.772918
C                 0.335112    2.016835   -2.103083
C                 4.453763    0.102620    1.633010
H                 5.440307    0.108683    2.081693
C                 0.663442    0.750436   -2.782624
C                 0.422368   -3.952589   -1.551305
H                 0.806475   -4.351637   -2.481099
C                 1.471903   -0.721014   -4.486127
H                 1.901220   -0.881304   -5.467717
C                -5.038914    0.314472    1.024584
H                -6.075491    0.372207    1.335479
C                -4.023473    0.336873    1.975479
H                -4.266454    0.413020    3.026551
C                 0.502377    3.273995   -2.671108
H                 0.891201    3.369490   -3.676734
C                -0.474884    2.950103   -0.130994
C                 1.212595    0.578705   -4.052924
H                 1.437894    1.427615   -4.684509
C                 1.193612   -1.820220   -3.669658
H                 1.405530   -2.825636   -4.007975
C                -3.360576    0.148980   -0.669960
C                -0.333969    4.238342   -0.638249
H                -0.609824    5.088359   -0.027141
C                 3.320601    0.166243    2.437865
H                 3.426031    0.221761    3.512544
C                 0.162162    4.401977   -1.928009
H                 0.283762    5.391334   -2.352483
C                -4.706083    0.219615   -0.324094
H                -5.466082    0.202167   -1.095247
C                -0.437122   -4.257483    0.670300
H                -0.734405   -4.882398    1.502730
C                 0.055079   -4.803519   -0.509553
H                 0.153149   -5.876454   -0.623567
59
Parent 162
Fe                -0.261983   -0.034346   -0.212941
N                -0.330688    0.203019    1.877323
C                 0.795562    0.233840    2.611973
C                 0.740350    0.335442    4.003807
C                -0.500406    0.409139    4.625464
C                -1.657932    0.386028    3.856001
C                -1.537832    0.282563    2.470087
H                -2.628506    0.449249    4.327924
H                -0.564607    0.488145    5.704067
H                 1.643929    0.358989    4.596514
H                -0.888659   -2.399082    1.684864
H                 2.849730   -0.018564   -1.326936
H                -0.822753    2.772992    0.878615
H                -3.029643    0.079301   -1.713868
N                 1.923127    0.091827    0.508169
C                -2.694058    0.257155    1.543468
N                -0.182994   -2.051108   -0.214024
N                 0.393503   -0.322258   -2.021439
C                 3.013605    0.033609   -0.257063
C                 0.283077   -2.581822   -1.381210
N                -0.139652    1.862842   -0.832955
C                 4.304357    0.039079    0.264411
H                 5.159553   -0.008013   -0.398354
C                 2.062120    0.160508    1.845341
N                -2.374521    0.165472    0.236334
C                 0.631413   -1.583151   -2.416112
C                -0.526112   -2.872881    0.781933
C                 0.334068    2.016879   -2.103334
C                 4.455512    0.106284    1.646026
H                 5.441356    0.111364    2.096256
C                 0.652878    0.749853   -2.785413
C                 0.411154   -3.953335   -1.554494
H                 0.782843   -4.352744   -2.489160
C                 1.440243   -0.723229   -4.497420
H                 1.859059   -0.884450   -5.483380
C                -5.033704    0.306864    1.008025
H                -6.071761    0.361528    1.314529
C                -4.022446    0.330302    1.963474
H                -4.270111    0.404100    3.013651
C                 0.497484    3.273639   -2.673563
H                 0.875969    3.368128   -3.683220
C                -0.454116    2.951949   -0.123322
C                 1.188421    0.576836   -4.061372
H                 1.409133    1.425406   -4.695037
C                 1.167466   -1.821813   -3.678145
H                 1.373564   -2.827736   -4.018539
C                -3.347716    0.148221   -0.679568
C                -0.316456    4.239727   -0.632469
H                -0.584674    5.090388   -0.018856
C                 3.321151    0.168313    2.449503
H                 3.424703    0.221487    3.524521
C                 0.166659    4.402276   -1.927393
H                 0.285383    5.391344   -2.353353
C                -4.694981    0.214917   -0.339410
H                -5.451788    0.196823   -1.113694
C                -0.423743   -4.257661    0.676628
H                -0.713638   -4.882445    1.511752
C                 0.052713   -4.804075   -0.509489
H                 0.145406   -5.877236   -0.625863
59
Parent 163
Fe                -0.246940    0.003025   -0.133895
N                -0.311687    0.197650    1.849234
C                 0.823389    0.223455    2.579053
C                 0.772768    0.301859    3.970684
C                -0.464420    0.356158    4.602091
C                -1.626983    0.334431    3.841270
C                -1.520887    0.256023    2.452909
H                -2.594129    0.377332    4.322185
H                -0.521197    0.415733    5.682220
H                 1.680618    0.319249    4.556908
H                -0.988180   -2.456435    1.701526
H                 2.844377   -0.063044   -1.374379
H                -0.849610    2.930163    0.860278
H                -3.062111    0.033453   -1.714699
N                 1.933453    0.068934    0.468415
C                -2.686207    0.228376    1.538165
N                -0.235900   -2.078666   -0.175739
N                 0.361623   -0.297552   -1.935033
C                 3.016742    0.009894   -0.307386
C                 0.244752   -2.581083   -1.342383
N                -0.146479    1.960499   -0.812129
C                 4.311293    0.039945    0.203003
H                 5.160982   -0.009512   -0.466380
C                 2.083467    0.161126    1.805585
N                -2.384365    0.134635    0.224054
C                 0.629348   -1.558213   -2.332617
C                -0.615684   -2.915417    0.793998
C                 0.334919    2.058785   -2.078729
C                 4.473830    0.134386    1.581575
H                 5.463718    0.160557    2.021859
C                 0.669689    0.767196   -2.703659
C                 0.353140   -3.952615   -1.550480
H                 0.735973   -4.339016   -2.485885
C                 1.559624   -0.706368   -4.371724
H                 2.036906   -0.868393   -5.330371
C                -5.032415    0.266127    1.032527
H                -6.066467    0.317743    1.352824
C                -4.009436    0.296167    1.975507
H                -4.245449    0.372095    3.028192
C                 0.491823    3.293647   -2.701874
H                 0.872758    3.354498   -3.712912
C                -0.475141    3.071867   -0.146341
C                 1.279246    0.589041   -3.944578
H                 1.537448    1.440506   -4.559784
C                 1.237994   -1.794845   -3.562699
H                 1.463705   -2.803218   -3.882417
C                -3.369110    0.107715   -0.677575
C                -0.345214    4.338867   -0.705213
H                -0.623469    5.213861   -0.131570
C                 3.347086    0.195936    2.396308
H                 3.460045    0.270647    3.468995
C                 0.145878    4.447451   -2.004121
H                 0.258581    5.418667   -2.471290
C                -4.712254    0.170615   -0.319235
H                -5.480342    0.145523   -1.082186
C                -0.538436   -4.297423    0.655980
H                -0.857887   -4.940304    1.466281
C                -0.044687   -4.820152   -0.536223
H                 0.029923   -5.891701   -0.678848
59
Parent 164
Fe                -0.231882    0.004490   -0.119712
N                -0.309439    0.200972    1.855085
C                 0.823025    0.232622    2.588949
C                 0.767101    0.315335    3.979866
C                -0.473119    0.367684    4.606011
C                -1.632884    0.339268    3.840844
C                -1.521454    0.256663    2.453159
H                -2.602138    0.379972    4.317787
H                -0.534429    0.430470    5.685700
H                 1.672976    0.336990    4.569137
H                -0.961077   -2.467119    1.714786
H                 2.843149   -0.077528   -1.361884
H                -0.811836    2.943947    0.876356
H                -3.034689    0.005294   -1.722460
N                 1.933466    0.065507    0.480423
C                -2.680796    0.220298    1.531846
N                -0.229433   -2.084265   -0.169503
N                 0.357185   -0.296633   -1.929077
C                 3.016514    0.005773   -0.295820
C                 0.234248   -2.583246   -1.343831
N                -0.130247    1.968753   -0.801674
C                 4.310922    0.047795    0.213998
H                 5.160639   -0.002878   -0.455227
C                 2.083669    0.170666    1.817196
N                -2.369907    0.120912    0.219880
C                 0.611229   -1.557829   -2.334487
C                -0.601514   -2.923719    0.800732
C                 0.340453    2.062348   -2.072067
C                 4.473619    0.155881    1.591619
H                 5.463650    0.192062    2.030846
C                 0.659640    0.767839   -2.700837
C                 0.333149   -3.954558   -1.559998
H                 0.702225   -4.338743   -2.501818
C                 1.515134   -0.706963   -4.386003
H                 1.976253   -0.869378   -5.352468
C                -5.023676    0.244499    1.010985
H                -6.060019    0.293021    1.324278
C                -4.006938    0.284462    1.960373
H                -4.249551    0.364981    3.011253
C                 0.501876    3.295830   -2.697041
H                 0.875368    3.354140   -3.710980
C                -0.445124    3.082492   -0.133650
C                 1.248408    0.588877   -3.951467
H                 1.500805    1.440092   -4.569329
C                 1.199726   -1.794963   -3.574525
H                 1.414337   -2.803860   -3.900052
C                -3.348772    0.084206   -0.687788
C                -0.310855    4.348486   -0.694087
H                -0.577912    5.225855   -0.118733
C                 3.347078    0.218343    2.406708
H                 3.459406    0.304087    3.478699
C                 0.170431    4.452561   -1.996929
H                 0.286907    5.422641   -2.465561
C                -4.694406    0.142905   -0.338164
H                -5.457538    0.109825   -1.105758
C                -0.532690   -4.305466    0.655653
H                -0.845270   -4.950697    1.466799
C                -0.056266   -4.824952   -0.545077
H                 0.011283   -5.896168   -0.693698
59
Parent 165
Fe                -0.217412    0.004420   -0.107034
N                -0.307911    0.204331    1.860500
C                 0.821520    0.241719    2.598958
C                 0.759585    0.330636    3.989027
C                -0.483873    0.383038    4.609196
C                -1.640392    0.348238    3.839106
C                -1.522911    0.259548    2.452318
H                -2.611933    0.388557    4.311484
H                -0.550229    0.450598    5.688289
H                 1.663113    0.356810    4.581824
H                -0.924930   -2.478892    1.729578
H                 2.844103   -0.089371   -1.347716
H                -0.774032    2.953616    0.893375
H                -3.007091   -0.021803   -1.731324
N                 1.934155    0.063548    0.493352
C                -2.675993    0.215030    1.524148
N                -0.218666   -2.090467   -0.163148
N                 0.352786   -0.295912   -1.924301
C                 3.017583    0.001824   -0.282321
C                 0.226728   -2.585608   -1.345620
N                -0.115102    1.974685   -0.791444
C                 4.311423    0.051346    0.228209
H                 5.161738   -0.001354   -0.440073
C                 2.083357    0.178424    1.829945
N                -2.355697    0.109067    0.214623
C                 0.592874   -1.557407   -2.337820
C                -0.579569   -2.932832    0.808633
C                 0.343999    2.065175   -2.065814
C                 4.473089    0.169595    1.605191
H                 5.462863    0.212041    2.044417
C                 0.646930    0.768606   -2.699614
C                 0.318055   -3.956514   -1.569182
H                 0.672387   -4.338213   -2.517647
C                 1.463432   -0.706530   -4.403864
H                 1.905285   -0.868956   -5.379292
C                -5.015202    0.227388    0.987342
H                -6.053836    0.273929    1.293248
C                -4.005076    0.277047    1.943358
H                -4.254666    0.363055    2.992203
C                 0.509578    3.297913   -2.691429
H                 0.874966    3.354741   -3.708369
C                -0.415725    3.090087   -0.119997
C                 1.211037    0.589448   -3.961441
H                 1.455128    1.440610   -4.582623
C                 1.157588   -1.794443   -3.589068
H                 1.360661   -2.803596   -3.920997
C                -3.328326    0.062721   -0.699304
C                -0.277420    4.355597   -0.680778
H                -0.532871    5.234618   -0.102664
C                 3.346077    0.234197    2.419585
H                 3.456995    0.327957    3.491108
C                 0.193202    4.456708   -1.987669
H                 0.313201    5.426139   -2.456781
C                -4.676445    0.118442   -0.358890
H                -5.434307    0.077417   -1.131294
C                -0.517016   -4.314229    0.657107
H                -0.819915   -4.962004    1.469928
C                -0.059485   -4.830042   -0.552556
H                 0.002602   -5.900817   -0.706711
59
Parent 166
Fe                -0.147646    0.125295   -0.032277
N                -0.301177    0.171058    1.910357
C                 0.810414    0.135702    2.674237
C                 0.714457    0.056458    4.062216
C                -0.547140    0.017347    4.648899
C                -1.685329    0.054285    3.849549
C                -1.532373    0.133752    2.466038
H                -2.669524    0.018229    4.295978
H                -0.642236   -0.046070    5.726004
H                 1.604142    0.022192    4.675829
H                -0.706958   -2.416421    1.900479
H                 2.830760    0.227497   -1.279354
H                -0.551699    3.186050    0.831703
H                -2.825366    0.220954   -1.786142
N                 1.925258    0.185378    0.568507
C                -2.643675    0.166538    1.492041
N                -0.149523   -2.044594   -0.045872
N                 0.321511   -0.265210   -1.887321
C                 3.008278    0.221023   -0.210866
C                 0.198885   -2.553391   -1.250062
N                -0.035816    2.097037   -0.835001
C                 4.300348    0.247832    0.304935
H                 5.150931    0.277015   -0.364275
C                 2.075073    0.174569    1.913554
N                -2.261860    0.184628    0.191654
C                 0.493533   -1.542787   -2.285764
C                -0.435781   -2.876198    0.957950
C                 0.339036    2.103105   -2.137026
C                 4.462058    0.235647    1.687357
H                 5.451977    0.255664    2.127713
C                 0.562252    0.766021   -2.727224
C                 0.266740   -3.928075   -1.467352
H                 0.544348   -4.323136   -2.435382
C                 1.180482   -0.778247   -4.453892
H                 1.521029   -0.981457   -5.461883
C                -4.955014    0.202913    0.850593
H                -6.006979    0.210699    1.110791
C                -3.989719    0.174566    1.853040
H                -4.284165    0.161459    2.893912
C                 0.499474    3.295863   -2.840130
H                 0.798001    3.290380   -3.879890
C                -0.257156    3.256072   -0.208990
C                 0.998860    0.534431   -4.030947
H                 1.197535    1.358427   -4.702359
C                 0.928604   -1.830075   -3.578231
H                 1.072658   -2.853110   -3.897161
C                -3.192408    0.210226   -0.766459
C                -0.118740    4.485752   -0.845223
H                -0.308298    5.402443   -0.300980
C                 3.336041    0.198661    2.505320
H                 3.443039    0.191873    3.581677
C                 0.266273    4.500713   -2.183303
H                 0.384799    5.438688   -2.712973
C                -4.554570    0.221057   -0.482891
H                -5.276491    0.242427   -1.289613
C                -0.392106   -4.260159    0.819065
H                -0.633283   -4.897226    1.660645
C                -0.033644   -4.790714   -0.416753
H                 0.011890   -5.863177   -0.565184
59
Parent 167
Fe                -0.122812    0.127277   -0.018396
N                -0.295688    0.171426    1.917618
C                 0.810433    0.139416    2.689739
C                 0.704142    0.060003    4.076865
C                -0.562302    0.016818    4.653267
C                -1.694536    0.049974    3.844983
C                -1.531099    0.130276    2.462813
H                -2.682233    0.010660    4.283426
H                -0.665858   -0.046950    5.729556
H                 1.589279    0.028446    4.697250
H                -0.640331   -2.424951    1.922914
H                 2.846242    0.229781   -1.255494
H                -0.492597    3.195222    0.848277
H                -2.774576    0.217526   -1.802724
N                 1.934715    0.189408    0.589182
C                -2.631773    0.160781    1.477555
N                -0.127443   -2.049381   -0.034836
N                 0.312802   -0.264483   -1.883370
C                 3.020638    0.226920   -0.186351
C                 0.188941   -2.555268   -1.248583
N                -0.013524    2.102543   -0.826702
C                 4.310237    0.259375    0.335123
H                 5.163680    0.289898   -0.330354
C                 2.078738    0.181722    1.935516
N                -2.234613    0.180995    0.181520
C                 0.464339   -1.542875   -2.288373
C                -0.393635   -2.882910    0.972721
C                 0.335412    2.104967   -2.135485
C                 4.466145    0.251212    1.718359
H                 5.454238    0.276108    2.162548
C                 0.537619    0.765720   -2.729213
C                 0.243317   -3.929636   -1.472558
H                 0.493915   -4.322939   -2.448590
C                 1.098742   -0.780704   -4.473427
H                 1.410661   -0.985135   -5.490419
C                -4.935196    0.191061    0.808765
H                -5.990183    0.195563    1.056482
C                -3.981798    0.164861    1.822669
H                -4.287982    0.150201    2.860176
C                 0.487515    3.296138   -2.843410
H                 0.764640    3.288373   -3.889033
C                -0.217254    3.263147   -0.197892
C                 0.937486    0.532521   -4.044406
H                 1.122990    1.355678   -4.720553
C                 0.862390   -1.831526   -3.592460
H                 0.990597   -2.855117   -3.916249
C                -3.153774    0.204772   -0.787558
C                -0.085506    4.491504   -0.838170
H                -0.260314    5.409818   -0.291708
C                 3.337087    0.211851    2.532117
H                 3.439403    0.208142    3.609007
C                 0.273228    4.502861   -2.183593
H                 0.385618    5.439582   -2.716828
C                -4.519137    0.211377   -0.519933
H                -5.231545    0.231242   -1.335078
C                -0.360316   -4.266665    0.828355
H                -0.584001   -4.905561    1.673393
C                -0.035533   -4.794526   -0.417886
H                 0.000382   -5.866663   -0.571300
59
Parent 168
Fe                -0.108951    0.118568   -0.014510
N                -0.292450    0.175048    1.918673
C                 0.810723    0.150603    2.695586
C                 0.698929    0.082725    4.082874
C                -0.569907    0.042519    4.654283
C                -1.698863    0.067729    3.841079
C                -1.530001    0.137081    2.459025
H                -2.688335    0.030771    4.275720
H                -0.677924   -0.012623    5.730607
H                 1.581583    0.057375    4.707096
H                -0.603662   -2.432749    1.927969
H                 2.859624    0.209403   -1.243408
H                -0.461269    3.186469    0.866313
H                -2.751373    0.192348   -1.812670
N                 1.942843    0.184202    0.598700
C                -2.626051    0.159323    1.468537
N                -0.114719   -2.054765   -0.035220
N                 0.307938   -0.265656   -1.883907
C                 3.031206    0.215771   -0.173712
C                 0.183882   -2.558147   -1.254552
N                -0.001932    2.098011   -0.817026
C                 4.318931    0.253293    0.352029
H                 5.174796    0.278672   -0.310545
C                 2.081907    0.187659    1.945680
N                -2.222225    0.170730    0.174541
C                 0.449414   -1.543525   -2.294915
C                -0.370904   -2.889754    0.973713
C                 0.332754    2.104063   -2.129454
C                 4.469938    0.256948    1.735899
H                 5.456509    0.286281    2.183204
C                 0.524488    0.766296   -2.729655
C                 0.229538   -3.932067   -1.483016
H                 0.465102   -4.323647   -2.463477
C                 1.057007   -0.776762   -4.485857
H                 1.354592   -0.979062   -5.507562
C                -4.925868    0.182129    0.787456
H                -5.982147    0.187228    1.029600
C                -3.977832    0.164559    1.806608
H                -4.289386    0.157271    2.842617
C                 0.479512    3.297112   -2.835317
H                 0.745008    3.292046   -3.883970
C                -0.196613    3.256984   -0.182431
C                 0.905653    0.535676   -4.050833
H                 1.084347    1.360245   -4.727108
C                 0.828896   -1.829573   -3.605023
H                 0.949480   -2.852623   -3.933470
C                -3.136135    0.186347   -0.799536
C                -0.069289    4.487142   -0.820188
H                -0.236504    5.404037   -0.268984
C                 3.338197    0.223628    2.546243
H                 3.436853    0.229003    3.623482
C                 0.274908    4.502135   -2.169366
H                 0.383329    5.440355   -2.700789
C                -4.502909    0.193128   -0.539189
H                -5.211058    0.206137   -1.358171
C                -0.344565   -4.273209    0.825112
H                -0.559398   -4.913761    1.671194
C                -0.038569   -4.798705   -0.426939
H                -0.009037   -5.870544   -0.583774
59
Parent 169
Fe                -0.096755    0.108880   -0.011306
N                -0.289853    0.179049    1.919162
C                 0.810551    0.161964    2.700482
C                 0.693589    0.107336    4.087919
C                -0.577463    0.072540    4.654760
C                -1.703367    0.090333    3.837071
C                -1.529421    0.146382    2.455101
H                -2.694488    0.057655    4.268287
H                -0.689659    0.027587    5.731129
H                 1.573904    0.087911    4.715673
H                -0.565494   -2.441968    1.931969
H                 2.871828    0.190468   -1.232300
H                -0.431786    3.176190    0.884886
H                -2.730447    0.160006   -1.821992
N                 1.950134    0.178893    0.607251
C                -2.621250    0.159432    1.459860
N                -0.101082   -2.060819   -0.036371
N                 0.302798   -0.267002   -1.884665
C                 3.040794    0.204425   -0.162147
C                 0.179992   -2.561278   -1.261142
N                 0.008134    2.092684   -0.806980
C                 4.326785    0.245194    0.367587
H                 5.184947    0.265372   -0.292191
C                 2.084497    0.192330    1.954710
N                -2.211366    0.158592    0.167807
C                 0.435719   -1.544084   -2.301610
C                -0.346909   -2.897640    0.973636
C                 0.329169    2.103026   -2.122742
C                 4.473176    0.258884    1.751963
H                 5.458335    0.290990    2.202195
C                 0.511377    0.767094   -2.729645
C                 0.217232   -3.934633   -1.494286
H                 0.437920   -4.324136   -2.479034
C                 1.018582   -0.771685   -4.497150
H                 1.303273   -0.971320   -5.523046
C                -4.917682    0.175065    0.767500
H                -5.975113    0.182373    1.004516
C                -3.974608    0.167853    1.791425
H                -4.291129    0.170789    2.825971
C                 0.470847    3.298279   -2.825867
H                 0.725266    3.296435   -3.877275
C                -0.177624    3.249705   -0.166231
C                 0.875684    0.539710   -4.056117
H                 1.047979    1.366026   -4.731931
C                 0.798437   -1.826890   -3.617087
H                 0.912555   -2.849188   -3.950202
C                -3.120386    0.164055   -0.810823
C                -0.054407    4.481957   -0.800792
H                -0.214073    5.397139   -0.244527
C                 3.338873    0.232118    2.559006
H                 3.434074    0.245373    3.636497
C                 0.275697    4.501258   -2.153425
H                 0.380420    5.441228   -2.682497
C                -4.488418    0.172789   -0.557179
H                -5.192642    0.177289   -1.379625
C                -0.327273   -4.280711    0.820540
H                -0.533053   -4.923210    1.667396
C                -0.040047   -4.803380   -0.437197
H                -0.016762   -5.874839   -0.597649
59
Parent 170
Fe                -0.124039    0.058636   -0.035022
N                -0.296585    0.197604    1.901123
C                 0.810441    0.214988    2.673797
C                 0.705592    0.241551    4.063088
C                -0.559526    0.253009    4.643011
C                -1.692171    0.236261    3.835617
C                -1.531015    0.208811    2.451076
H                -2.679160    0.241609    4.277041
H                -0.661648    0.272584    5.721177
H                 1.591247    0.250118    4.683370
H                -0.644150   -2.477736    1.869314
H                 2.866454    0.044395   -1.259334
H                -0.504621    3.089705    0.925951
H                -2.803373    0.032181   -1.803500
N                 1.946612    0.123924    0.579478
C                -2.638501    0.178119    1.472125
N                -0.125947   -2.083485   -0.082472
N                 0.314723   -0.277047   -1.897202
C                 3.036215    0.102039   -0.190828
C                 0.194660   -2.574391   -1.302922
N                -0.019318    2.048559   -0.780318
C                 4.323849    0.149050    0.334793
H                 5.181138    0.129400   -0.326190
C                 2.082818    0.194603    1.923643
N                -2.250609    0.118832    0.175598
C                 0.471899   -1.547028   -2.327023
C                -0.394918   -2.927958    0.915720
C                 0.333050    2.092166   -2.088186
C                 4.472336    0.221007    1.717010
H                 5.458335    0.259506    2.164932
C                 0.541705    0.771925   -2.717654
C                 0.250192   -3.945641   -1.542278
H                 0.503808   -4.326583   -2.522599
C                 1.114094   -0.736675   -4.491403
H                 1.431262   -0.918160   -5.511088
C                -4.946688    0.165769    0.818752
H                -6.000003    0.184935    1.072906
C                -3.986553    0.203534    1.825878
H                -4.286962    0.252615    2.864026
C                 0.482887    3.304054   -2.759436
H                 0.763478    3.327243   -3.804010
C                -0.228164    3.189050   -0.117268
C                 0.948047    0.567415   -4.035378
H                 1.135067    1.405641   -4.692522
C                 0.876654   -1.807726   -3.634600
H                 1.009239   -2.824287   -3.978632
C                -3.175863    0.081540   -0.786861
C                -0.099050    4.436344   -0.720358
H                -0.278006    5.337156   -0.146857
C                 3.338705    0.244405    2.525012
H                 3.436432    0.302834    3.600663
C                 0.262719    4.489626   -2.063962
H                 0.373194    5.442548   -2.568082
C                -4.539645    0.103279   -0.511428
H                -5.257629    0.071741   -1.321353
C                -0.360182   -4.309593    0.754031
H                -0.585906   -4.959246    1.590242
C                -0.031545   -4.822283   -0.497914
H                 0.004931   -5.892594   -0.663427
59
Parent 171
Fe                -0.114503    0.044155   -0.031347
N                -0.293924    0.202929    1.901381
C                 0.811423    0.232014    2.676471
C                 0.703310    0.281908    4.064805
C                -0.563274    0.304036    4.641293
C                -1.693978    0.275268    3.831493
C                -1.529634    0.224722    2.447978
H                -2.682014    0.289714    4.270356
H                -0.668063    0.341833    5.718717
H                 1.587541    0.300639    4.686910
H                -0.625616   -2.496736    1.864570
H                 2.874113    0.010448   -1.250519
H                -0.488186    3.071083    0.947774
H                -2.788697   -0.008474   -1.807323
N                 1.951958    0.112569    0.585780
C                -2.634310    0.180942    1.466513
N                -0.118741   -2.095080   -0.088434
N                 0.312305   -0.280321   -1.897263
C                 3.042761    0.080074   -0.182467
C                 0.192544   -2.580526   -1.313571
N                -0.013557    2.039050   -0.767059
C                 4.329455    0.131346    0.345038
H                 5.188026    0.102714   -0.313946
C                 2.085481    0.199375    1.929361
N                -2.242371    0.104631    0.172169
C                 0.464310   -1.548541   -2.334665
C                -0.383264   -2.943635    0.907533
C                 0.330265    2.089502   -2.076835
C                 4.475385    0.219223    1.726661
H                 5.460637    0.261266    2.175911
C                 0.534163    0.772375   -2.714214
C                 0.243221   -3.950724   -1.559930
H                 0.489031   -4.327508   -2.543852
C                 1.091763   -0.728291   -4.499514
H                 1.401297   -0.904990   -5.522380
C                -4.940370    0.159959    0.806129
H                -5.994479    0.182385    1.056707
C                -3.983435    0.210983    1.815732
H                -4.287112    0.273403    2.852214
C                 0.475365    3.304821   -2.742851
H                 0.749031    3.333476   -3.789138
C                -0.218505    3.175875   -0.096712
C                 0.930534    0.573738   -4.035822
H                 1.113457    1.414997   -4.690238
C                 0.858997   -1.803357   -3.646458
H                 0.987638   -2.818402   -3.996436
C                -3.164501    0.054558   -0.792641
C                -0.093698    4.426354   -0.694142
H                -0.269292    5.324142   -0.114895
C                 3.340362    0.254109    2.532354
H                 3.436254    0.324784    3.607451
C                 0.259334    4.486695   -2.039776
H                 0.366151    5.442268   -2.539653
C                -4.529148    0.079905   -0.521837
H                -5.244589    0.037623   -1.333519
C                -0.352589   -4.324517    0.738841
H                -0.574302   -4.977893    1.573224
C                -0.033412   -4.831723   -0.517848
H                -0.000537   -5.901297   -0.688814
59
Parent 172
Fe                -0.110327    0.015646   -0.031034
N                -0.291452    0.213935    1.898202
C                 0.813367    0.263118    2.673492
C                 0.704021    0.364042    4.058933
C                -0.562933    0.414921    4.632720
C                -1.692888    0.364799    3.823055
C                -1.527504    0.263767    2.442393
H                -2.681194    0.402654    4.259917
H                -0.668497    0.492704    5.707928
H                 1.587610    0.401355    4.681085
H                -0.619778   -2.534044    1.842342
H                 2.881853   -0.081880   -1.241901
H                -0.495752    3.026117    0.983740
H                -2.786455   -0.084150   -1.804996
N                 1.957298    0.077943    0.588976
C                -2.632132    0.197209    1.462069
N                -0.111808   -2.116396   -0.106687
N                 0.313938   -0.286041   -1.898871
C                 3.049201    0.013146   -0.175565
C                 0.203255   -2.590995   -1.335503
N                -0.019137    2.017166   -0.744191
C                 4.335336    0.063218    0.353492
H                 5.194940    0.007874   -0.302445
C                 2.088699    0.197425    1.930181
N                -2.240422    0.081257    0.170879
C                 0.470649   -1.549659   -2.348209
C                -0.374087   -2.973550    0.882633
C                 0.318578    2.084386   -2.054776
C                 4.479229    0.184696    1.732769
H                 5.463914    0.226642    2.183281
C                 0.528772    0.775357   -2.706106
C                 0.260310   -3.958990   -1.592162
H                 0.508993   -4.327036   -2.578707
C                 1.090592   -0.706218   -4.506101
H                 1.399253   -0.871688   -5.531097
C                -4.938076    0.171652    0.801435
H                -5.992105    0.207645    1.050788
C                -3.981198    0.245740    1.809654
H                -4.285037    0.339534    2.843677
C                 0.450607    3.307816   -2.708248
H                 0.719537    3.349851   -3.755357
C                -0.231301    3.144611   -0.060633
C                 0.923363    0.590824   -4.030139
H                 1.100494    1.439167   -4.676978
C                 0.864646   -1.790525   -3.662881
H                 0.997534   -2.801715   -4.022397
C                -3.162342    0.009679   -0.792679
C                -0.119803    4.402435   -0.645129
H                -0.300940    5.292457   -0.055726
C                 3.342942    0.252944    2.534571
H                 3.437695    0.348389    3.607841
C                 0.227238    4.480155   -1.991454
H                 0.323549    5.441952   -2.481424
C                -4.526918    0.051156   -0.523518
H                -5.242355   -0.009784   -1.334023
C                -0.336872   -4.352896    0.703166
H                -0.556751   -5.013857    1.532041
C                -0.013639   -4.848992   -0.557032
H                 0.024302   -5.917090   -0.736026
59
Parent 173
Fe                -0.096784    0.007806   -0.025340
N                -0.287842    0.218711    1.899983
C                 0.813915    0.275482    2.679356
C                 0.698881    0.393151    4.062994
C                -0.570542    0.452444    4.630594
C                -1.697152    0.393872    3.816764
C                -1.526097    0.276094    2.438153
H                -2.687273    0.438209    4.248919
H                -0.680644    0.543414    5.704308
H                 1.579889    0.437040    4.688383
H                -0.585520   -2.548946    1.844494
H                 2.894680   -0.114170   -1.225336
H                -0.466959    3.017635    1.002642
H                -2.763324   -0.111638   -1.811650
N                 1.964783    0.067348    0.600679
C                -2.625856    0.199719    1.453383
N                -0.098658   -2.124320   -0.108368
N                 0.310054   -0.286740   -1.898282
C                 3.059103   -0.008916   -0.159459
C                 0.202310   -2.594171   -1.342489
N                -0.009620    2.013586   -0.733385
C                 4.343473    0.042159    0.373733
H                 5.205229   -0.022711   -0.278492
C                 2.091798    0.199404    1.941361
N                -2.227466    0.071780    0.165364
C                 0.458841   -1.549099   -2.354336
C                -0.350690   -2.985081    0.880476
C                 0.312375    2.084450   -2.047591
C                 4.482914    0.177203    1.752247
H                 5.466177    0.220546    2.205728
C                 0.514140    0.777120   -2.705155
C                 0.254850   -3.961215   -1.605309
H                 0.491725   -4.325671   -2.596083
C                 1.049634   -0.698993   -4.517734
H                 1.343810   -0.861209   -5.547502
C                -4.928314    0.167609    0.781176
H                -5.983608    0.205606    1.024810
C                -3.976627    0.251168    1.793581
H                -4.285688    0.354194    2.825168
C                 0.436052    3.309684   -2.699352
H                 0.692312    3.354771   -3.749509
C                -0.214449    3.139010   -0.044392
C                 0.889582    0.596559   -4.035261
H                 1.057588    1.446869   -4.681919
C                 0.834560   -1.785906   -3.675106
H                 0.961553   -2.795967   -4.039858
C                -3.144389   -0.008683   -0.802188
C                -0.110485    4.398508   -0.626706
H                -0.285283    5.286841   -0.032860
C                 3.344124    0.257020    2.549433
H                 3.435454    0.362622    3.622067
C                 0.220648    4.479995   -1.976796
H                 0.310623    5.443146   -2.465310
C                -4.510332    0.035089   -0.540485
H                -5.221533   -0.033364   -1.354101
C                -0.316625   -4.363752    0.695142
H                -0.527738   -5.027914    1.523743
C                -0.008191   -4.855056   -0.570665
H                 0.026623   -5.922462   -0.754392
59
Parent 174
Fe                -0.081566    0.005765   -0.018788
N                -0.284426    0.219954    1.902989
C                 0.813666    0.279859    2.687467
C                 0.691901    0.402010    4.070126
C                -0.580467    0.462401    4.631113
C                -1.703129    0.400364    3.811937
C                -1.525319    0.278012    2.434644
H                -2.695418    0.445629    4.239038
H                -0.696003    0.556980    5.703938
H                 1.569879    0.448624    4.699597
H                -0.543114   -2.556071    1.854438
H                 2.908019   -0.115719   -1.209231
H                -0.428117    3.019615    1.014566
H                -2.734980   -0.119049   -1.821515
N                 1.972291    0.068076    0.613422
C                -2.619003    0.197533    1.443806
N                -0.084332   -2.128192   -0.104542
N                 0.303731   -0.287001   -1.897254
C                 3.069275   -0.008836   -0.142964
C                 0.196792   -2.595844   -1.344038
N                 0.004200    2.014658   -0.727370
C                 4.351629    0.043828    0.394848
H                 5.215797   -0.021577   -0.254118
C                 2.094398    0.202626    1.954595
N                -2.212155    0.068090    0.158514
C                 0.440981   -1.549291   -2.357620
C                -0.323795   -2.990559    0.886002
C                 0.308854    2.084909   -2.045556
C                 4.486091    0.181167    1.773696
H                 5.467765    0.225729    2.230496
C                 0.497448    0.777133   -2.706430
C                 0.241041   -3.962444   -1.610922
H                 0.461483   -4.325405   -2.606016
C                 0.998840   -0.698289   -4.529372
H                 1.275602   -0.860066   -5.564028
C                -4.916977    0.159776    0.757003
H                -5.973862    0.195989    0.993898
C                -3.971901    0.246776    1.775341
H                -4.287526    0.350589    2.804868
C                 0.427089    3.309964   -2.698809
H                 0.669246    3.354757   -3.752307
C                -0.188591    3.140452   -0.035617
C                 0.850249    0.597012   -4.042793
H                 1.009704    1.447567   -4.691251
C                 0.794226   -1.785529   -3.684660
H                 0.912114   -2.795433   -4.052825
C                -3.122707   -0.015486   -0.814697
C                -0.088879    4.399856   -0.618939
H                -0.253524    5.288523   -0.022690
C                 3.344541    0.261811    2.566857
H                 3.431942    0.369264    3.639661
C                 0.224565    4.480717   -1.973271
H                 0.310639    5.443711   -2.462804
C                -4.490362    0.026168   -0.561781
H                -5.196187   -0.044779   -1.379839
C                -0.296310   -4.368910    0.697067
H                -0.496631   -5.034475    1.527225
C                -0.008766   -4.858007   -0.574497
H                 0.020058   -5.925055   -0.761343
59
Parent 175
Fe                -0.067907    0.001220   -0.013119
N                -0.281848    0.221773    1.905114
C                 0.812733    0.285862    2.694334
C                 0.684570    0.415813    4.075706
C                -0.590527    0.479562    4.630161
C                -1.709415    0.413097    3.806024
C                -1.525209    0.282823    2.430368
H                -2.703715    0.461078    4.228170
H                -0.711199    0.580318    5.701853
H                 1.559631    0.466003    4.708979
H                -0.497848   -2.566053    1.862448
H                 2.920552   -0.122622   -1.193658
H                -0.391715    3.017358    1.028241
H                -2.709781   -0.132135   -1.830685
N                 1.979084    0.066416    0.625358
C                -2.613254    0.197130    1.434035
N                -0.069088   -2.133741   -0.102353
N                 0.296901   -0.288031   -1.896615
C                 3.078660   -0.012980   -0.127121
C                 0.192417   -2.598473   -1.347160
N                 0.016721    2.013468   -0.720086
C                 4.359014    0.040900    0.415260
H                 5.225553   -0.026595   -0.230319
C                 2.096294    0.205212    1.966764
N                -2.198724    0.062570    0.151673
C                 0.423575   -1.549818   -2.361778
C                -0.294287   -2.998351    0.889581
C                 0.304717    2.084552   -2.041811
C                 4.488542    0.182206    1.794247
H                 5.468631    0.227724    2.254353
C                 0.480781    0.777051   -2.706880
C                 0.229913   -3.964461   -1.618378
H                 0.434203   -4.325311   -2.617669
C                 0.949716   -0.696100   -4.540331
H                 1.209839   -0.856547   -5.579500
C                -4.907028    0.155347    0.733820
H                -5.965302    0.191873    0.964364
C                -3.968009    0.246910    1.757391
H                -4.289573    0.354535    2.784688
C                 0.417508    3.310124   -2.695157
H                 0.646106    3.355802   -3.751626
C                -0.164622    3.138830   -0.024657
C                 0.812179    0.598532   -4.048918
H                 0.963717    1.449898   -4.698177
C                 0.755166   -1.784371   -3.694673
H                 0.864306   -2.793798   -4.066757
C                -3.103442   -0.025147   -0.826550
C                -0.069122    4.398762   -0.607588
H                -0.224071    5.287091   -0.008242
C                 3.344280    0.265737    2.583203
H                 3.427851    0.376436    3.656006
C                 0.227274    4.480497   -1.965690
H                 0.309481    5.443863   -2.455158
C                -4.472585    0.016880   -0.581894
H                -5.173481   -0.057495   -1.403862
C                -0.271770   -4.376261    0.696704
H                -0.459960   -5.043754    1.528157
C                -0.005223   -4.862376   -0.580567
H                 0.018798   -5.928956   -0.770755
59
Parent 176
Fe                -0.051622    0.003517   -0.007555
N                -0.279523    0.220863    1.907768
C                 0.809896    0.283618    2.704201
C                 0.672624    0.410101    4.085081
C                -0.606232    0.471764    4.631015
C                -1.719739    0.406498    3.799276
C                -1.526434    0.279527    2.424688
H                -2.716854    0.452943    4.214945
H                -0.734201    0.569938    5.702093
H                 1.543514    0.459293    4.724182
H                -0.436219   -2.565823    1.878344
H                 2.939301   -0.111385   -1.173597
H                -0.334823    3.024547    1.037481
H                -2.675720   -0.122830   -1.846593
N                 1.987826    0.071171    0.640970
C                -2.606782    0.194978    1.420067
N                -0.048935   -2.133561   -0.094993
N                 0.286918   -0.287313   -1.896274
C                 3.091622   -0.005279   -0.105801
C                 0.187799   -2.598171   -1.344654
N                 0.035573    2.017232   -0.717244
C                 4.368833    0.047173    0.444067
H                 5.239015   -0.017812   -0.196856
C                 2.097570    0.205598    1.983720
N                -2.181746    0.064876    0.140624
C                 0.398287   -1.549687   -2.364042
C                -0.252507   -2.998182    0.901550
C                 0.298590    2.085680   -2.044164
C                 4.490682    0.183653    1.824303
H                 5.468230    0.227747    2.289931
C                 0.455100    0.776691   -2.711449
C                 0.221338   -3.964203   -1.616323
H                 0.406501   -4.325329   -2.619209
C                 0.874446   -0.698627   -4.555120
H                 1.108429   -0.860416   -5.600273
C                -4.894534    0.152629    0.700742
H                -5.954697    0.186989    0.922759
C                -3.964094    0.241805    1.732416
H                -4.294091    0.345365    2.757465
C                 0.404642    3.310132   -2.700873
H                 0.612926    3.353984   -3.761584
C                -0.126613    3.144078   -0.019567
C                 0.753735    0.596523   -4.060957
H                 0.892622    1.447084   -4.714060
C                 0.696221   -1.785776   -3.704528
H                 0.791321   -2.795626   -4.079212
C                -3.078107   -0.020240   -0.845414
C                -0.035681    4.403062   -0.605300
H                -0.174414    5.292684   -0.003896
C                 3.342103    0.264220    2.607231
H                 3.419568    0.371184    3.680894
C                 0.234718    4.482093   -1.968976
H                 0.312388    5.444598   -2.460879
C                -4.449252    0.019519   -0.611900
H                -5.143272   -0.052494   -1.439870
C                -0.232305   -4.376141    0.708642
H                -0.402355   -5.043668    1.543968
C                 0.008437   -4.862165   -0.573757
H                 0.029986   -5.928748   -0.764236
59
Parent 177
Fe                -0.033920    0.008924   -0.004472
N                -0.280343    0.222320    1.908376
C                 0.801659    0.280263    2.715225
C                 0.651771    0.405459    4.095021
C                -0.631981    0.470919    4.628624
C                -1.737785    0.409671    3.786192
C                -1.531974    0.283333    2.413492
H                -2.738612    0.458548    4.192556
H                -0.770001    0.568498    5.698501
H                 1.516685    0.450871    4.742462
H                -0.358624   -2.560186    1.893643
H                 2.965761   -0.114573   -1.143884
H                -0.257818    3.031657    1.049483
H                -2.640108   -0.122006   -1.868137
N                 1.997695    0.069067    0.662005
C                -2.602837    0.200196    1.398665
N                -0.023375   -2.129398   -0.089376
N                 0.273102   -0.283803   -1.898479
C                 3.108246   -0.012663   -0.074326
C                 0.192462   -2.594664   -1.342480
N                 0.057592    2.022408   -0.714710
C                 4.380340    0.028870    0.488237
H                 5.256206   -0.040281   -0.144471
C                 2.095554    0.197826    2.006469
N                -2.165523    0.068418    0.123572
C                 0.363778   -1.546605   -2.369681
C                -0.190537   -2.993383    0.914402
C                 0.286084    2.089390   -2.048101
C                 4.489879    0.159648    1.870090
H                 5.463191    0.195006    2.345263
C                 0.414049    0.779560   -2.719950
C                 0.245573   -3.961019   -1.609545
H                 0.420438   -4.323220   -2.613815
C                 0.752792   -0.697398   -4.578703
H                 0.941572   -0.860277   -5.632777
C                -4.883399    0.159840    0.656751
H                -5.945634    0.195774    0.868336
C                -3.963041    0.248761    1.697528
H                -4.303038    0.353270    2.719201
C                 0.385368    3.313391   -2.706757
H                 0.566651    3.356363   -3.772423
C                -0.075863    3.150200   -0.012476
C                 0.659140    0.598210   -4.080018
H                 0.774680    1.448089   -4.738527
C                 0.604362   -1.783726   -3.721474
H                 0.675054   -2.793810   -4.100901
C                -3.052125   -0.017122   -0.871104
C                 0.011226    4.408764   -0.599654
H                -0.103107    5.299129    0.005761
C                 3.334422    0.245478    2.642147
H                 3.402236    0.347709    3.716936
C                 0.245928    4.486324   -1.969997
H                 0.319626    5.448440   -2.463265
C                -4.425473    0.024639   -0.651282
H                -5.111301   -0.047544   -1.486017
C                -0.152111   -4.371562    0.725901
H                -0.292707   -5.038598    1.567076
C                 0.070337   -4.858369   -0.559474
H                 0.107792   -5.925148   -0.746368
59
Parent 178
Fe                -0.022888   -0.000328   -0.002197
N                -0.278606    0.227548    1.907698
C                 0.799595    0.292827    2.719150
C                 0.643318    0.438009    4.096335
C                -0.642771    0.515109    4.622492
C                -1.744609    0.445701    3.775446
C                -1.532493    0.299751    2.405723
H                -2.747224    0.503455    4.176217
H                -0.785788    0.628193    5.690185
H                 1.505122    0.489908    4.747420
H                -0.315039   -2.575239    1.891884
H                 2.981434   -0.150951   -1.124581
H                -0.218708    3.018363    1.069161
H                -2.622413   -0.153467   -1.876020
N                 2.005181    0.055656    0.674295
C                -2.598737    0.207234    1.386940
N                -0.005575   -2.137298   -0.093749
N                 0.267059   -0.285312   -1.899692
C                 3.119101   -0.040241   -0.055259
C                 0.197705   -2.598068   -1.350706
N                 0.067601    2.016070   -0.704087
C                 4.388412   -0.002021    0.513774
H                 5.267157   -0.082900   -0.113546
C                 2.096747    0.196049    2.018102
N                -2.155981    0.058867    0.115621
C                 0.351660   -1.546334   -2.376918
C                -0.156486   -3.004922    0.909521
C                 0.274494    2.088374   -2.040714
C                 4.491484    0.140786    1.894957
H                 5.462490    0.173982    2.374990
C                 0.392412    0.781246   -2.719592
C                 0.254451   -3.963438   -1.622164
H                 0.419222   -4.322012   -2.629419
C                 0.700700   -0.688615   -4.589305
H                 0.870931   -0.847371   -5.647155
C                -4.875992    0.164795    0.635055
H                -5.939061    0.206430    0.841323
C                -3.960094    0.263569    1.678887
H                -4.304395    0.381488    2.697629
C                 0.362770    3.315039   -2.695912
H                 0.526718    3.362376   -3.764189
C                -0.054046    3.140950    0.004873
C                 0.613749    0.605095   -4.084356
H                 0.716014    1.457478   -4.741830
C                 0.569103   -1.778255   -3.733599
H                 0.634448   -2.786817   -4.118031
C                -3.038259   -0.035849   -0.882021
C                 0.023635    4.401904   -0.578481
H                -0.080430    5.289789    0.032388
C                 3.332583    0.241342    2.659987
H                 3.395515    0.352822    3.734163
C                 0.235526    4.484995   -1.952195
H                 0.301091    5.449095   -2.442726
C                -4.412493    0.012508   -0.669095
H                -5.094638   -0.067634   -1.506107
C                -0.113353   -4.382351    0.716675
H                -0.240456   -5.052422    1.557589
C                 0.096221   -4.864510   -0.572619
H                 0.136897   -5.930567   -0.762949
59
Parent 179
Fe                -0.021805   -0.001151   -0.002248
N                -0.313842    0.243645    1.900340
C                 0.749690    0.323848    2.729841
C                 0.568891    0.499129    4.100602
C                -0.726327    0.589227    4.601307
C                -1.812806    0.504107    3.735871
C                -1.576317    0.329580    2.373657
H                -2.822371    0.572502    4.117113
H                -0.888710    0.725310    5.663537
H                 1.418903    0.564685    4.765814
H                -0.253331   -2.597758    1.870146
H                 2.999174   -0.179362   -1.067072
H                -0.176655    3.003707    1.111907
H                -2.589814   -0.189559   -1.919388
N                 1.991655    0.054713    0.710701
C                -2.624086    0.222187    1.337433
N                 0.010239   -2.136241   -0.116748
N                 0.241399   -0.263615   -1.906576
C                 3.118449   -0.057120    0.003310
C                 0.187281   -2.582411   -1.383071
N                 0.065441    2.023444   -0.680121
C                 4.377036   -0.020887    0.595739
H                 5.266805   -0.115168   -0.013961
C                 2.059031    0.210322    2.054420
N                -2.158768    0.051920    0.077149
C                 0.314178   -1.518884   -2.400781
C                -0.114878   -3.015787    0.879802
C                 0.238824    2.111681   -2.020432
C                 4.455208    0.137076    1.976985
H                 5.417314    0.168830    2.474729
C                 0.340258    0.812649   -2.717366
C                 0.242240   -3.944529   -1.671081
H                 0.384686   -4.291321   -2.685824
C                 0.596391   -0.634893   -4.612362
H                 0.735492   -0.780901   -5.676576
C                -4.887325    0.174553    0.544741
H                -5.953829    0.222824    0.730740
C                -3.990238    0.287476    1.603440
H                -4.352539    0.423313    2.613642
C                 0.310704    3.346185   -2.662646
H                 0.448384    3.406545   -3.733945
C                -0.038468    3.139368    0.045445
C                 0.520518    0.652736   -4.090088
H                 0.599756    1.512886   -4.740609
C                 0.492805   -1.734643   -3.765896
H                 0.549248   -2.738496   -4.163811
C                -3.022808   -0.055762   -0.934847
C                 0.024799    4.407352   -0.524258
H                -0.063659    5.287799    0.099665
C                 3.283027    0.254427    2.718923
H                 3.326715    0.377041    3.792879
C                 0.202170    4.507030   -1.901750
H                 0.255648    5.476993   -2.382069
C                -4.400598   -0.000040   -0.748034
H                -5.067422   -0.091345   -1.596153
C                -0.070840   -4.390777    0.670585
H                -0.176360   -5.070684    1.506587
C                 0.110956   -4.857806   -0.628461
H                 0.150848   -5.921519   -0.831705
59
Parent 180
Fe                -0.023208   -0.001519   -0.002123
N                -0.298752    0.250866    1.901759
C                 0.771295    0.335239    2.722274
C                 0.601374    0.519326    4.093226
C                -0.689772    0.613695    4.603691
C                -1.783108    0.524422    3.747419
C                -1.557417    0.341220    2.384471
H                -2.789588    0.596139    4.136124
H                -0.843483    0.756484    5.666330
H                 1.456662    0.588126    4.751285
H                -0.270057   -2.607555    1.855678
H                 2.989934   -0.195712   -1.088842
H                -0.194472    2.999614    1.123509
H                -2.605741   -0.197607   -1.898050
N                 1.996808    0.051419    0.695364
C                -2.613344    0.229496    1.357030
N                 0.008928   -2.135609   -0.126761
N                 0.252348   -0.253914   -1.906086
C                 3.117676   -0.066104   -0.020345
C                 0.197574   -2.575305   -1.393713
N                 0.064092    2.027370   -0.670751
C                 4.381098   -0.026276    0.561484
H                 5.265827   -0.125379   -0.054739
C                 2.075174    0.216459    2.037283
N                -2.158249    0.052624    0.093805
C                 0.332573   -1.506826   -2.405192
C                -0.123005   -3.020346    0.864370
C                 0.250147    2.121919   -2.008886
C                 4.470598    0.141803    1.940822
H                 5.436734    0.176888    2.430468
C                 0.359681    0.826144   -2.710655
C                 0.257356   -3.935915   -1.687947
H                 0.409360   -4.277391   -2.703111
C                 0.639163   -0.612441   -4.609272
H                 0.790764   -0.753265   -5.672481
C                -4.882964    0.180462    0.582844
H                -5.947887    0.230755    0.777223
C                -3.977260    0.297725    1.633663
H                -4.331234    0.439129    2.646056
C                 0.327216    3.359388   -2.644759
H                 0.475034    3.424791   -3.714411
C                -0.047171    3.139892    0.058891
C                 0.556217    0.672674   -4.081838
H                 0.642551    1.535868   -4.727381
C                 0.527158   -1.716174   -3.769151
H                 0.589479   -2.718145   -4.170916
C                -3.030660   -0.058959   -0.910676
C                 0.020396    4.410536   -0.504363
H                -0.074459    5.288042    0.122753
C                 3.304532    0.265000    2.691449
H                 3.357057    0.395514    3.764076
C                 0.210536    4.516670   -1.879638
H                 0.267727    5.488854   -2.355009
C                -4.406820   -0.000958   -0.712948
H                -5.080609   -0.095699   -1.555171
C                -0.074948   -4.394199    0.648694
H                -0.186330   -5.078438    1.480395
C                 0.118632   -4.854550   -0.651049
H                 0.162071   -5.917185   -0.859163
59
F 140
Fe                 7.362593   10.896204    2.904102
N                 8.395254    9.362690    2.280881
C                 7.735946    8.244456    1.942672
C                 8.431193    7.147493    1.441526
C                 9.817209    7.238140    1.334809
C                10.484408    8.405113    1.705789
C                 9.726884    9.477557    2.168195
H                11.559960    8.477251    1.619042
H                10.382888    6.393938    0.960095
H                 7.914518    6.241127    1.157304
F                 4.245542   10.808869    3.586184
F                 8.622978   13.793404    3.444440
F                 6.407921   11.856989    0.107293
F                 8.639242    7.410781    4.465892
N                 5.879312    9.521826    2.730824
N                 6.875321   11.924559    4.734002
N                 6.183178   12.497409    2.245114
N                 8.091086    9.465612    5.202588
N                 9.233983   11.703589    2.874753
C                 9.605026   12.935417    3.176797
C                10.222465   10.809340    2.551911
C                 6.291983    8.320353    2.217013
C                 5.409290    7.271705    2.022752
H                 5.758268    6.332123    1.617221
C                 4.066064    7.441265    2.367474
H                 3.359167    6.633719    2.223088
C                 3.646567    8.647589    2.904566
H                 2.623970    8.837733    3.201078
C                 4.606465    9.639393    3.060758
C                 6.068159   12.997383    4.582572
C                 5.660867   13.309717    3.195471
C                 5.867406   12.710852    0.984904
C                 5.035669   13.723093    0.533413
C                 4.498448   14.558393    1.503430
H                 3.837299   15.367331    1.217572
C                 4.809368   14.352173    2.847753
H                 4.384018   14.998935    3.601045
C                 5.681031   13.784237    5.665416
H                 5.033082   14.638204    5.529767
C                 6.150258   13.461800    6.932571
H                 5.855804   14.051499    7.792284
C                 7.003689   12.378743    7.079708
H                 7.379208   12.099148    8.054655
C                 7.355234   11.629660    5.952601
C                 8.271432   10.473995    6.076743
C                 9.267401   10.442383    7.051934
H                 9.413753   11.281479    7.718433
H                 4.828879   13.832495   -0.522526
C                11.560903   11.161607    2.576278
C                10.918748   13.383553    3.228397
C                11.913159   12.466878    2.927210
H                12.320654   10.433883    2.326737
H                12.954497   12.762662    2.956423
H                11.124993   14.411587    3.494061
C                 8.868924    8.419540    5.328261
C                10.091283    9.319894    7.134563
C                 9.890697    8.263479    6.256927
H                10.879658    9.272041    7.876256
H                10.484731    7.359342    6.276086
59
F 141
Fe                 7.368515   10.891501    2.917659
N                 8.395434    9.362649    2.272853
C                 7.733849    8.245978    1.934255
C                 8.425873    7.150856    1.424601
C                 9.811201    7.241976    1.309613
C                10.480874    8.407196    1.681724
C                 9.726363    9.477669    2.153476
H                11.555948    8.479265    1.589204
H                10.374485    6.399258    0.927998
H                 7.907452    6.245575    1.140064
F                 4.255802   10.802575    3.615395
F                 8.633001   13.786080    3.464667
F                 6.413257   11.845041    0.111391
F                 8.676840    7.435892    4.448757
N                 5.883668    9.518992    2.743840
N                 6.875136   11.926754    4.738804
N                 6.186291   12.491328    2.247338
N                 8.108920    9.481593    5.197332
N                 9.239463   11.699301    2.879346
C                 9.612851   12.929558    3.184570
C                10.225011   10.807120    2.542096
C                 6.291726    8.321113    2.218103
C                 5.406356    7.275284    2.020106
H                 5.751694    6.338574    1.604924
C                 4.065179    7.444213    2.372832
H                 3.356256    6.638946    2.225675
C                 3.650198    8.647195    2.920932
H                 2.629277    8.836804    3.223516
C                 4.612444    9.636200    3.080102
C                 6.066643   12.997844    4.583067
C                 5.663234   13.307150    3.194220
C                 5.872790   12.701778    0.986175
C                 5.043309   13.713974    0.530230
C                 4.505849   14.553098    1.496743
H                 3.846628   15.362367    1.207380
C                 4.814115   14.350166    2.842155
H                 4.388691   14.999940    3.592807
C                 5.673233   13.784543    5.663700
H                 5.024272   14.637195    5.524795
C                 6.136438   13.462882    6.933240
H                 5.836416   14.051908    7.791480
C                 6.990973   12.381399    7.084892
H                 7.360984   12.102924    8.062192
C                 7.350515   11.633279    5.959585
C                 8.269566   10.480325    6.086655
C                 9.249007   10.440808    7.078184
H                 9.381815   11.272521    7.756554
H                 4.838494   13.820509   -0.526395
C                11.563520   11.159555    2.556609
C                10.926967   13.377644    3.227261
C                11.918732   12.462833    2.912170
H                12.321162   10.433642    2.295625
H                12.960266   12.758591    2.933789
H                11.135429   14.404243    3.496720
C                 8.887686    8.436294    5.325270
C                10.075058    9.320128    7.162760
C                 9.893108    8.272897    6.270355
H                10.850453    9.266563    7.917616
H                10.489218    7.370144    6.290102
59
F 142
Fe                 7.374573   10.886994    2.931583
N                 8.395580    9.362941    2.265403
C                 7.731895    8.247692    1.926571
C                 8.420838    7.154374    1.408835
C                 9.805418    7.246123    1.285656
C                10.477395    8.409765    1.658625
C                 9.725806    9.478209    2.139487
H                11.551955    8.481894    1.560400
H                10.366393    6.404891    0.897405
H                 7.900790    6.250046    1.124201
F                 4.265686   10.796514    3.643313
F                 8.643173   13.778952    3.485555
F                 6.418807   11.832732    0.115789
F                 8.711468    7.460010    4.433167
N                 5.888044    9.516328    2.756677
N                 6.874863   11.928880    4.743658
N                 6.189502   12.485233    2.249639
N                 8.125308    9.497044    5.192799
N                 9.245024   11.695324    2.884551
C                 9.620733   12.924018    3.192921
C                10.227514   10.805313    2.532945
C                 6.291602    8.322030    2.219453
C                 5.403640    7.279012    2.017577
H                 5.745481    6.345199    1.593078
C                 4.064409    7.447299    2.377719
H                 3.353509    6.644310    2.227682
C                 3.653776    8.646966    2.936368
H                 2.634433    8.836072    3.244544
C                 4.618309    9.633182    3.098677
C                 6.065274   12.998385    4.583596
C                 5.665550   13.304475    3.193021
C                 5.878109   12.692363    0.987553
C                 5.050484   13.704139    0.527103
C                 4.512625   14.547023    1.490068
H                 3.855011   15.356328    1.197154
C                 4.818449   14.347711    2.836567
H                 4.392824   15.000433    3.584547
C                 5.666116   13.785200    5.661973
H                 5.016247   14.636612    5.519843
C                 6.123771   13.464510    6.933760
H                 5.818682   14.053152    7.790471
C                 6.979220   12.384441    7.089890
H                 7.344107   12.107272    8.069425
C                 7.346004   11.636890    5.966474
C                 8.267479   10.486275    6.096179
C                 9.231213   10.438723    7.102627
H                 9.351266   11.263118    7.792100
H                 4.847459   13.807597   -0.530180
C                11.566001   11.158013    2.537623
C                10.935144   13.372155    3.226640
C                11.924164   12.459305    2.897697
H                12.321468   10.434015    2.265251
H                12.965815   12.755120    2.911686
H                11.145824   14.397317    3.499824
C                 8.904807    8.452306    5.322567
C                10.059185    9.319640    7.188693
C                 9.894761    8.281514    6.282532
H                10.822247    9.260259    7.955570
H                10.492706    7.379988    6.302575
59
F 143
Fe                 7.380897   10.883091    2.945518
N                 8.395703    9.364054    2.257393
C                 7.730173    8.249782    1.919379
C                 8.416167    7.158135    1.394152
C                 9.799852    7.250931    1.262086
C                10.473888    8.413495    1.634754
C                 9.725141    9.479894    2.124439
H                11.547843    8.485965    1.530395
H                10.358605    6.411096    0.867646
H                 7.894713    6.254317    1.110443
F                 4.275642   10.790683    3.670902
F                 8.653569   13.772235    3.507134
F                 6.426647   11.821368    0.119920
F                 8.744999    7.483598    4.418270
N                 5.892708    9.513868    2.769895
N                 6.874846   11.930561    4.748674
N                 6.193674   12.479444    2.251695
N                 8.140998    9.511890    5.188812
N                 9.250659   11.692223    2.889133
C                 9.628665   12.919323    3.200755
C                10.229878   10.804778    2.522273
C                 6.291864    8.323062    2.221736
C                 5.401537    7.282545    2.016741
H                 5.740007    6.351592    1.583349
C                 4.064330    7.449944    2.384504
H                 3.351633    6.648973    2.232217
C                 3.657891    8.646433    2.953049
H                 2.640156    8.834920    3.266873
C                 4.624494    9.630187    3.117709
C                 6.064276   12.998605    4.584051
C                 5.668483   13.301730    3.191674
C                 5.884989   12.683515    0.988599
C                 5.059200   13.694794    0.523612
C                 4.520402   14.541013    1.483092
H                 3.864323   15.350260    1.186590
C                 4.823341   14.345096    2.830744
H                 4.397132   15.000545    3.576001
C                 5.659196   13.785522    5.660059
H                 5.008492   14.635717    5.514562
C                 6.111040   13.465780    6.934161
H                 5.800805   14.054104    7.789233
C                 6.967168   12.386999    7.094979
H                 7.326667   12.111140    8.076807
C                 7.341261   11.639874    5.973605
C                 8.264572   10.491154    6.106117
C                 9.211799   10.434616    7.127636
H                 9.318950   11.251248    7.828257
H                 4.858356   13.795457   -0.534365
C                11.568167   11.158159    2.516118
C                10.943183   13.367917    3.224461
C                11.929283   12.457461    2.880613
H                12.321337   10.436410    2.231669
H                12.970910   12.753654    2.886149
H                11.156068   14.391606    3.501436
C                 8.920707    8.467336    5.320495
C                10.041129    9.316733    7.215337
C                 9.894449    8.288266    6.295407
H                10.791238    9.250824    7.994346
H                10.493827    7.387709    6.315819
59
F 144
Fe                 7.387307   10.879322    2.959781
N                 8.395618    9.365530    2.249372
C                 7.728400    8.251757    1.913461
C                 8.411359    7.161718    1.380887
C                 9.793877    7.256158    1.238310
C                10.469804    8.418259    1.609026
C                 9.724035    9.482479    2.107852
H                11.542951    8.491547    1.497227
H                10.350334    6.417726    0.837676
H                 7.888642    6.257943    1.099350
F                 4.285446   10.785120    3.698432
F                 8.664131   13.765202    3.530400
F                 6.439858   11.812786    0.123444
F                 8.780098    7.507106    4.404241
N                 5.897431    9.511312    2.784174
N                 6.874471   11.931242    4.754091
N                 6.199584   12.474111    2.253564
N                 8.156505    9.525822    5.185819
N                 9.256163   11.689581    2.893030
C                 9.636443   12.915085    3.207903
C                10.231778   10.805415    2.509081
C                 6.292286    8.323712    2.226012
C                 5.399813    7.285306    2.019037
H                 5.734999    6.357030    1.577424
C                 4.064729    7.451675    2.394659
H                 3.350421    6.652393    2.241049
C                 3.662342    8.645328    2.972065
H                 2.646260    8.833187    3.291578
C                 4.630784    9.627031    3.137889
C                 6.062772   12.997725    4.584626
C                 5.672379   13.298860    3.190189
C                 5.895834   12.676531    0.989139
C                 5.072947   13.688041    0.519401
C                 4.532086   14.536821    1.475438
H                 3.878303   15.346534    1.175150
C                 4.830175   14.343029    2.824486
H                 4.402777   15.000868    3.566944
C                 5.650391   13.783925    5.658283
H                 4.998574   14.632654    5.509279
C                 6.095363   13.464633    6.934924
H                 5.778969   14.052073    7.788339
C                 6.952419   12.387401    7.100669
H                 7.305851   12.112549    8.084904
C                 7.335013   11.641321    5.981379
C                 8.260303   10.494647    6.117004
C                 9.190034   10.428867    7.153905
H                 9.283221   11.237283    7.865835
H                 4.875968   13.787101   -0.539464
C                11.569533   11.160321    2.489695
C                10.950733   13.364941    3.219262
C                11.933603   12.457704    2.858244
H                12.320154   10.441409    2.191641
H                12.974938   12.754942    2.853406
H                11.165802   14.387132    3.500058
C                 8.936805    8.481746    5.319516
C                10.021153    9.312520    7.243383
C                 9.893548    8.294256    6.309555
H                10.757615    9.239940    8.034707
H                10.494802    7.394974    6.330376
59
F 145
Fe                 7.393751   10.875093    2.974512
N                 8.394313    9.366307    2.241749
C                 7.725258    8.252367    1.910484
C                 8.404497    7.163715    1.370276
C                 9.785280    7.260628    1.213335
C                10.463218    8.423201    1.578815
C                 9.721183    9.485116    2.087957
H                11.535099    8.498031    1.456411
H                10.338872    6.423564    0.805916
H                 7.880436    6.259328    1.093223
F                 4.294399   10.780929    3.725773
F                 8.675346   13.756135    3.557089
F                 6.465558   11.810978    0.126082
F                 8.827188    7.533352    4.390409
N                 5.901464    9.508441    2.800976
N                 6.872649   11.929715    4.760254
N                 6.209245   12.469936    2.255369
N                 8.175042    9.538998    5.183978
N                 9.261217   11.686372    2.895333
C                 9.644034   12.910160    3.213560
C                10.232297   10.806562    2.490529
C                 6.291776    8.323097    2.234802
C                 5.397198    7.286316    2.028169
H                 5.728967    6.360065    1.579781
C                 4.064428    7.452087    2.411924
H                 3.348554    6.654105    2.258836
C                 3.666215    8.643975    2.995882
H                 2.651889    8.831769    3.320969
C                 4.636431    9.624087    3.160524
C                 6.058607   12.993721    4.585737
C                 5.678338   13.296066    3.188597
C                 5.916334   12.674573    0.988851
C                 5.100050   13.688941    0.513679
C                 4.554958   14.538934    1.466244
H                 3.906322   15.351154    1.161591
C                 4.842714   14.343639    2.817326
H                 4.413247   15.003446    3.556817
C                 5.633443   13.775444    5.657564
H                 4.978842   14.621402    5.504972
C                 6.067772   13.454253    6.937420
H                 5.740864   14.037802    7.789535
C                 6.927718   12.380204    7.108260
H                 7.272683   12.104768    8.095261
C                 7.324017   11.638689    5.990608
C                 8.254072   10.496376    6.129760
C                 9.164467   10.423017    7.183158
H                 9.239363   11.222462    7.907164
H                 4.911482   13.789556   -0.546579
C                11.568913   11.164313    2.452976
C                10.957543   13.362486    3.207896
C                11.936270   12.459837    2.824935
H                12.316283   10.449195    2.138083
H                12.976849   12.759155    2.805788
H                11.175074   14.383041    3.492715
C                 8.959470    8.498038    5.319743
C                10.001172    9.311073    7.274536
C                 9.898066    8.304086    6.325781
H                10.722743    9.233249    8.078957
H                10.504458    7.408279    6.346819
59
F 146
Fe                 7.400674   10.870720    2.989570
N                 8.391351    9.366290    2.234682
C                 7.720170    8.251272    1.911956
C                 8.394533    7.163705    1.363409
C                 9.772625    7.264152    1.186336
C                10.452858    8.428392    1.541978
C                 9.715839    9.487900    2.063198
H                11.522733    8.505635    1.404467
H                10.322351    6.428385    0.771080
H                 7.869012    6.257791    1.094216
F                 4.301954   10.779086    3.753364
F                 8.688428   13.743886    3.589467
F                 6.518973   11.827426    0.125378
F                 8.888613    7.563317    4.376285
N                 5.904483    9.505430    2.822097
N                 6.868265   11.924997    4.766676
N                 6.226814   12.469729    2.255934
N                 8.196670    9.551069    5.182915
N                 9.266188   11.682272    2.895801
C                 9.652018   12.904140    3.217515
C                10.231016   10.808450    2.464220
C                 6.290134    8.320729    2.251230
C                 5.393951    7.284196    2.049804
H                 5.722270    6.358810    1.597133
C                 4.064005    7.449525    2.443153
H                 3.347025    6.651683    2.294553
C                 3.669890    8.641502    3.029670
H                 2.657627    8.829757    3.360869
C                 4.641334    9.621417    3.188107
C                 6.049969   12.985009    4.586775
C                 5.686572   13.293182    3.186130
C                 5.955471   12.684112    0.986258
C                 5.148899   13.703601    0.505336
C                 4.591920   14.549265    1.454902
H                 3.950366   15.365327    1.145560
C                 4.860101   14.345943    2.808826
H                 4.424156   15.004548    3.545578
C                 5.604546   13.756970    5.657330
H                 4.945142   14.598507    5.500880
C                 6.023060   13.430578    6.941184
H                 5.679718   14.006046    7.792327
C                 6.888567   12.361970    7.117451
H                 7.221693   12.083614    8.107638
C                 7.305842   11.630104    6.000995
C                 8.244337   10.495286    6.144303
C                 9.132884   10.416182    7.215775
H                 9.183715   11.205342    7.952948
H                 4.977106   13.811892   -0.557024
C                11.565409   11.170973    2.401051
C                10.963757   13.360695    3.187837
C                11.936643   12.464670    2.775624
H                12.308220   10.461198    2.064054
H                12.975605   12.767613    2.736180
H                11.184306   14.379363    3.477046
C                 8.989757    8.516708    5.320849
C                 9.980104    9.312467    7.309207
C                 9.908675    8.318573    6.344093
H                10.685107    9.231008    8.127824
H                10.524483    7.429220    6.365110
59
F 147
Fe                 7.407926   10.866785    3.004536
N                 8.390887    9.367819    2.229110
C                 7.718133    8.253033    1.909119
C                 8.389034    7.167188    1.352868
C                 9.765316    7.269781    1.163526
C                10.447254    8.434072    1.515676
C                 9.713833    9.491110    2.046803
H                11.515818    8.512730    1.369126
H                10.312322    6.435578    0.741578
H                 7.862336    6.261100    1.086565
F                 4.310123   10.774722    3.778190
F                 8.701361   13.734536    3.618404
F                 6.552348   11.829805    0.129594
F                 8.919432    7.585697    4.366382
N                 5.908664    9.503455    2.836585
N                 6.865732   11.924766    4.772617
N                 6.238274   12.467287    2.258786
N                 8.207804    9.563007    5.182787
N                 9.272496   11.679106    2.901201
C                 9.660780   12.899305    3.226090
C                10.232275   10.810055    2.449455
C                 6.290549    8.321020    2.258487
C                 5.392950    7.285562    2.057397
H                 5.718508    6.362217    1.598620
C                 4.065208    7.449522    2.458453
H                 3.347227    6.652452    2.310535
C                 3.674530    8.639559    3.051174
H                 2.663963    8.827121    3.387907
C                 4.647087    9.618565    3.208311
C                 6.046400   12.983040    4.587963
C                 5.690534   13.289955    3.185108
C                 5.977881   12.682878    0.987114
C                 5.172790   13.700965    0.500616
C                 4.606235   14.544527    1.446452
H                 3.965192   15.359282    1.132627
C                 4.864895   14.341422    2.802272
H                 4.422757   14.999198    3.536087
C                 5.593090   13.753661    5.656086
H                 4.932891   14.593916    5.495966
C                 6.004301   13.427140    6.942317
H                 5.654666   14.001393    7.791714
C                 6.870636   12.360017    7.123458
H                 7.197727   12.082149    8.115733
C                 7.296554   11.629747    6.009212
C                 8.236887   10.496858    6.155428
C                 9.109463   10.408993    7.239202
H                 9.146271   11.189624    7.986142
H                 5.009496   13.810140   -0.563001
C                11.564868   11.175741    2.368716
C                10.971082   13.358701    3.179961
C                11.939242   12.467609    2.746571
H                12.303898   10.470169    2.015017
H                12.976870   12.772991    2.693164
H                11.194034   14.375747    3.472999
C                 9.002580    8.529860    5.321704
C                 9.959669    9.307671    7.333347
C                 9.906727    8.324239    6.356554
H                10.652533    9.220031    8.161622
H                10.525597    7.437013    6.377074
59
F 148
Fe                 7.415900   10.862995    3.019018
N                 8.392016    9.369898    2.223988
C                 7.717924    8.255754    1.904704
C                 8.385878    7.172005    1.340776
C                 9.760629    7.276459    1.141762
C                10.444005    8.440297    1.492630
C                 9.713646    9.494703    2.033032
H                11.511465    8.520202    1.338956
H                10.305342    6.444037    0.713371
H                 7.858130    6.266197    1.075591
F                 4.319773   10.768798    3.803283
F                 8.714462   13.726797    3.644177
F                 6.570596   11.823617    0.134828
F                 8.940517    7.605500    4.357810
N                 5.914233    9.501428    2.849285
N                 6.864765   11.926829    4.777795
N                 6.245703   12.463225    2.261941
N                 8.215896    9.575035    5.182719
N                 9.279621   11.676718    2.907098
C                 9.670113   12.895347    3.235050
C                10.234930   10.811891    2.438279
C                 6.292511    8.322041    2.262655
C                 5.393435    7.288121    2.059858
H                 5.716334    6.367423    1.593944
C                 4.067730    7.450369    2.468049
H                 3.348657    6.654469    2.319137
C                 3.680447    8.637511    3.068779
H                 2.671491    8.823920    3.410942
C                 4.654189    9.615196    3.226672
C                 6.045669   12.984249    4.588732
C                 5.693572   13.287299    3.184229
C                 5.990179   12.676237    0.988946
C                 5.184673   13.691629    0.497340
C                 4.612703   14.535895    1.439311
H                 3.970957   15.348523    1.121426
C                 4.867181   14.336405    2.796452
H                 4.421330   14.994854    3.527426
C                 5.588606   13.756311    5.654168
H                 4.928931   14.596332    5.490573
C                 5.995052   13.431124    6.942268
H                 5.642408   14.006353    7.789756
C                 6.860291   12.363890    7.128025
H                 7.182780   12.087305    8.122102
C                 7.290814   11.632600    6.016228
C                 8.230217   10.499309    6.165253
C                 9.087602   10.400874    7.260110
H                 9.113412   11.173372    8.015821
H                 5.025214   13.798435   -0.567106
C                11.565915   11.180056    2.343565
C                10.979141   13.356982    3.175871
C                11.943102   12.470100    2.724963
H                12.301526   10.478145    1.975767
H                12.979542   12.777392    2.660508
H                11.204220   14.372503    3.472538
C                 9.009365    8.540817    5.322697
C                 9.937401    9.299355    7.355216
C                 9.899031    8.325746    6.368104
H                10.618546    9.204012    8.192300
H                10.518215    7.438745    6.388390
59
F 149
Fe                 7.424359   10.859370    3.033141
N                 8.394020    9.372454    2.218874
C                 7.718768    8.258999    1.899688
C                 8.384032    7.177504    1.328208
C                 9.757332    7.283801    1.120556
C                10.441958    8.447075    1.470897
C                 9.714396    9.498788    2.020143
H                11.508386    8.528218    1.310896
H                10.299972    6.453244    0.685951
H                 7.855347    6.272073    1.063587
F                 4.330556   10.761952    3.829050
F                 8.727721   13.720074    3.667938
F                 6.579307   11.812381    0.139912
F                 8.957939    7.624108    4.349831
N                 5.920773    9.499260    2.861548
N                 6.864903   11.929949    4.782387
N                 6.250734   12.458093    2.264822
N                 8.222852    9.586858    5.182716
N                 9.287167   11.675013    2.912659
C                 9.679738   12.892133    3.243584
C                10.238263   10.814217    2.428250
C                 6.295476    8.323336    2.265774
C                 5.394910    7.291129    2.060506
H                 5.715156    6.373397    1.586969
C                 4.071227    7.451431    2.475737
H                 3.351024    6.656864    2.325174
C                 3.687367    8.635195    3.085315
H                 2.680027    8.820179    3.432973
C                 4.662303    9.611412    3.244746
C                 6.046650   12.986949    4.589028
C                 5.696671   13.285150    3.183140
C                 5.996708   12.666737    0.990895
C                 5.190624   13.679497    0.494618
C                 4.616501   14.526530    1.432774
H                 3.974190   15.337262    1.111202
C                 4.869670   14.332154    2.790882
H                 4.422285   14.992588    3.519130
C                 5.587326   13.761430    5.651712
H                 4.928675   14.601606    5.484746
C                 5.989692   13.437955    6.941514
H                 5.635170   14.014920    7.787032
C                 6.852883   12.369847    7.131829
H                 7.170962   12.094671    8.127652
C                 7.286599   11.636620    6.022564
C                 8.223702   10.501796    6.174510
C                 9.065670   10.391758    7.280099
H                 9.081531   11.156229    8.044097
H                 5.032402   13.782326   -0.570411
C                11.567678   11.184623    2.321207
C                10.987513   13.355808    3.172882
C                11.947500   12.472867    2.706183
H                12.300024   10.486149    1.940611
H                12.982784   12.781877    2.632026
H                11.214563   14.369858    3.473051
C                 9.013585    8.550503    5.323898
C                 9.913321    9.288732    7.376518
C                 9.888232    8.324802    6.379663
H                10.582421    9.184781    8.222235
H                10.506389    7.437098    6.399991
59
F 150
Fe                 7.432874   10.856083    3.047077
N                 8.396500    9.376086    2.213479
C                 7.720348    8.263366    1.893517
C                 8.383289    7.184342    1.314627
C                 9.755291    7.292414    1.099732
C                10.440942    8.454925    1.450677
C                 9.715798    9.503852    2.008267
H                11.506481    8.537248    1.285504
H                10.296171    6.463833    0.659199
H                 7.853800    6.279429    1.049829
F                 4.342218   10.754041    3.855748
F                 8.740747   13.714501    3.690816
F                 6.579338   11.793781    0.146305
F                 8.969939    7.640973    4.342593
N                 5.927934    9.497169    2.873097
N                 6.866073   11.933899    4.786826
N                 6.253361   12.451200    2.268026
N                 8.228067    9.598279    5.183091
N                 9.294795   11.674240    2.918569
C                 9.689311   12.889829    3.252699
C                10.242012   10.817369    2.419907
C                 6.299092    8.325361    2.267159
C                 5.397004    7.295131    2.058295
H                 5.714585    6.380861    1.576337
C                 4.075337    7.453119    2.480547
H                 3.353953    6.660119    2.327407
C                 3.694948    8.632778    3.100261
H                 2.689238    8.815920    3.453570
C                 4.671098    9.607301    3.262344
C                 6.049395   12.991037    4.589151
C                 5.699617   13.282970    3.182087
C                 5.997721   12.652768    0.993404
C                 5.190720   13.662474    0.492269
C                 4.617362   14.514622    1.426278
H                 3.974432   15.323338    1.100877
C                 4.871889   14.327694    2.785170
H                 4.424804   14.991638    3.510418
C                 5.589986   13.769511    5.648847
H                 4.932988   14.610314    5.478468
C                 5.989695   13.448717    6.940141
H                 5.635098   14.028741    7.783529
C                 6.849801   12.378914    7.135031
H                 7.164440   12.105861    8.132464
C                 7.284427   11.642096    6.028525
C                 8.217579   10.504394    6.183349
C                 9.044520   10.381840    7.298830
H                 9.052141   11.138663    8.070440
H                 5.031179   13.759235   -0.573137
C                11.569965   11.189750    2.302377
C                10.995918   13.355316    3.172208
C                11.952240   12.476117    2.691302
H                12.299274   10.494540    1.910184
H                12.986455   12.786631    2.608933
H                11.224766   14.367875    3.476014
C                 9.014346    8.558508    5.325350
C                 9.888001    9.275759    7.396596
C                 9.873952    8.321024    6.390821
H                10.545211    9.162331    8.250366
H                10.489466    7.431504    6.411311
59
F 151
Fe                 7.441412   10.853695    3.061010
N                 8.399887    9.382375    2.207108
C                 7.723341    8.270555    1.884348
C                 8.384636    7.194632    1.297812
C                 9.755639    7.304517    1.077931
C                10.441859    8.465844    1.431754
C                 9.718421    9.511544    1.997434
H                11.506759    8.549417    1.263195
H                10.295347    6.478309    0.631544
H                 7.854568    6.290572    1.031249
F                 4.355869   10.744309    3.884578
F                 8.752969   13.711691    3.712359
F                 6.562907   11.755856    0.158784
F                 8.973178    7.656249    4.335323
N                 5.936389    9.495624    2.883041
N                 6.869591   11.939580    4.792210
N                 6.251645   12.439752    2.273463
N                 8.231079    9.610137    5.184092
N                 9.302439   11.675823    2.925059
C                 9.698605   12.889832    3.262927
C                10.246526   10.822799    2.414075
C                 6.303923    8.329387    2.264494
C                 5.400101    7.301887    2.049369
H                 5.714889    6.392201    1.557000
C                 4.080429    7.456903    2.478664
H                 3.357639    6.666111    2.320815
C                 3.703738    8.630851    3.111514
H                 2.699688    8.811347    3.470857
C                 4.681287    9.603006    3.278836
C                 6.056341   12.998274    4.589792
C                 5.702658   13.280318    3.181885
C                 5.988126   12.626852    0.998497
C                 5.179226   13.631774    0.490952
C                 4.612393   14.494708    1.419253
H                 3.968459   15.300575    1.088798
C                 4.873656   14.321701    2.778765
H                 4.430286   14.992899    3.499658
C                 5.601867   13.784787    5.645555
H                 4.948200   14.627403    5.471192
C                 6.002025   13.469141    6.938010
H                 5.651612   14.055565    7.778714
C                 6.856422   12.395648    7.137948
H                 7.169648   12.126804    8.136890
C                 7.286776   11.650983    6.034995
C                 8.212098   10.507265    6.192783
C                 9.022904   10.368695    7.318091
H                 9.024774   11.117530    8.097392
H                 5.012943   13.717032   -0.574407
C                11.573318   11.196746    2.289052
C                11.004296   13.356775    3.175560
C                11.957673   12.481051    2.682811
H                12.300138   10.504578    1.887022
H                12.991064   12.792731    2.594673
H                11.234564   14.367799    3.483372
C                 9.008962    8.564059    5.327194
C                 9.857790    9.256240    7.417184
C                 9.851786    8.311058    6.402440
H                10.501977    9.130467    8.279095
H                10.461194    7.417366    6.423096
59
F 152
Fe                 7.451448   10.854136    3.076462
N                 8.408927    9.396796    2.200067
C                 7.732943    8.287961    1.864590
C                 8.394209    7.218813    1.265938
C                 9.765225    7.331006    1.047708
C                10.450989    8.488629    1.414368
C                 9.727374    9.528141    1.991129
H                11.515823    8.574307    1.246557
H                10.305181    6.509852    0.592391
H                 7.863786    6.317958    0.989373
F                 4.378114   10.727441    3.923214
F                 8.763590   13.720582    3.727124
F                 6.479590   11.639981    0.199357
F                 8.943371    7.667041    4.327935
N                 5.950789    9.496040    2.888427
N                 6.883210   11.953913    4.801430
N                 6.232746   12.410149    2.288877
N                 8.227284    9.626207    5.187026
N                 9.311474   11.686417    2.933528
C                 9.708689   12.898430    3.277255
C                10.255732   10.835743    2.418746
C                 6.314233    8.341283    2.246924
C                 5.406992    7.320981    2.012415
H                 5.718182    6.420659    1.500851
C                 4.088589    7.471613    2.446976
H                 3.362764    6.686877    2.273619
C                 3.716827    8.632990    3.105835
H                 2.714113    8.808496    3.471333
C                 4.697461    9.598558    3.291375
C                 6.080657   13.019425    4.592202
C                 5.705750   13.275928    3.185091
C                 5.934494   12.551338    1.016445
C                 5.117433   13.542841    0.496471
C                 4.579960   14.439397    1.411270
H                 3.931877   15.237721    1.070742
C                 4.871196   14.308024    2.769656
H                 4.444898   15.001453    3.479976
C                 5.651125   13.829888    5.639866
H                 5.007822   14.679164    5.458907
C                 6.062932   13.528345    6.932198
H                 5.732969   14.133729    7.767721
C                 6.900725   12.443109    7.139633
H                 7.219092   12.185458    8.139784
C                 7.307434   11.674868    6.043669
C                 8.209962   10.513345    6.205216
C                 8.999156   10.344902    7.341669
H                 9.004305   11.083892    8.130183
H                 4.921303   13.593642   -0.565999
C                11.583319   11.208369    2.299001
C                11.015283   13.364112    3.195683
C                11.968837   12.489658    2.701351
H                12.310056   10.517375    1.894863
H                13.003015   12.800067    2.618094
H                11.245890   14.373299    3.509200
C                 8.980540    8.562348    5.330842
C                 9.807790    9.213343    7.442419
C                 9.798787    8.279345    6.417492
H                10.433650    9.063992    8.313994
H                10.388021    7.372253    6.438639
59
F 153
Fe                 7.459636   10.851065    3.090883
N                 8.410258    9.401747    2.194968
C                 7.733274    8.293680    1.858695
C                 8.391584    7.227835    1.250892
C                 9.760858    7.342499    1.023512
C                10.447827    8.499200    1.390850
C                 9.727278    9.535009    1.977932
H                11.511425    8.586669    1.216332
H                10.298521    6.524052    0.560669
H                 7.860151    6.327642    0.974097
F                 4.390262   10.718679    3.952766
F                 8.777637   13.714758    3.753088
F                 6.480395   11.613760    0.210070
F                 8.957805    7.684148    4.322442
N                 5.957643    9.493792    2.902056
N                 6.884894   11.957242    4.806251
N                 6.235247   12.400704    2.293012
N                 8.232866    9.636716    5.189420
N                 9.318627   11.686476    2.939535
C                 9.718520   12.896214    3.288132
C                10.258468   10.840149    2.409790
C                 6.316994    8.343981    2.249621
C                 5.407844    7.326229    2.011075
H                 5.715860    6.430060    1.490368
C                 4.091654    7.474412    2.452914
H                 3.364298    6.691769    2.276534
C                 3.723926    8.630923    3.122623
H                 2.722981    8.804437    3.493882
C                 4.706151    9.594224    3.311282
C                 6.083680   13.022651    4.592117
C                 5.709865   13.272813    3.183597
C                 5.936639   12.532654    1.019927
C                 5.120726   13.521625    0.493311
C                 4.585494   14.425690    1.402257
H                 3.938655   15.222712    1.056348
C                 4.876898   14.303552    2.761538
H                 4.452154   15.002623    3.467303
C                 5.652749   13.836412    5.636562
H                 5.010593   14.685759    5.451681
C                 6.060948   13.537315    6.930670
H                 5.729903   14.145252    7.763907
C                 6.895934   12.450823    7.143230
H                 7.210527   12.195292    8.145081
C                 7.304705   11.679509    6.050232
C                 8.203737   10.515653    6.214817
C                 8.977954   10.335955    7.359710
H                 8.974226   11.067723    8.154895
H                 4.923640   13.565367   -0.569299
C                11.584658   11.214394    2.280168
C                11.024059   13.363292    3.197502
C                11.973346   12.493011    2.687978
H                12.307887   10.526870    1.864035
H                13.006528   12.804610    2.597112
H                11.257033   14.370341    3.516099
C                 8.982738    8.570396    5.333543
C                 9.783136    9.201992    7.461307
C                 9.786069    8.276790    6.428458
H                10.397089    9.043963    8.339786
H                10.373480    7.368520    6.449547
59
F 154
Fe                 7.467819   10.848162    3.105358
N                 8.410807    9.407056    2.189441
C                 7.732862    8.299358    1.853654
C                 8.387836    7.236843    1.236405
C                 9.754944    7.354500    0.998088
C                10.443090    8.510735    1.364701
C                 9.726030    9.542700    1.962634
H                11.505145    8.600380    1.182140
H                10.290011    6.538807    0.527436
H                 7.855455    6.336936    0.960481
F                 4.402224   10.710529    3.982755
F                 8.792169   13.708254    3.780150
F                 6.489695   11.590638    0.221074
F                 8.977578    7.703256    4.316529
N                 5.964279    9.491589    2.916986
N                 6.886257   11.959609    4.811709
N                 6.240456   12.391933    2.297331
N                 8.239630    9.647067    5.192422
N                 9.325505   11.686853    2.944370
C                 9.728195   12.894246    3.297816
C                10.260212   10.845577    2.397863
C                 6.319445    8.346327    2.254503
C                 5.408675    7.330437    2.013836
H                 5.713492    6.438059    1.484796
C                 4.095015    7.475939    2.463796
H                 3.366387    6.694811    2.285952
C                 3.731293    8.628185    3.143072
H                 2.732318    8.799692    3.520526
C                 4.714817    9.589872    3.332990
C                 6.086093   13.024695    4.592365
C                 5.715470   13.269705    3.182070
C                 5.944805   12.516112    1.023057
C                 5.131471   13.503215    0.489013
C                 4.596677   14.413881    1.391915
H                 3.952051   15.210078    1.040015
C                 4.885371   14.299729    2.752559
H                 4.461149   15.004071    3.453436
C                 5.651615   13.840523    5.633606
H                 5.010263   14.689617    5.444541
C                 6.054433   13.542983    6.929837
H                 5.720649   14.152508    7.760817
C                 6.886974   12.455611    7.147821
H                 7.196421   12.201585    8.151619
C                 7.299887   11.682341    6.057767
C                 8.196031   10.516654    6.225626
C                 8.953458   10.325202    7.379705
H                 8.938583   11.048681    8.182255
H                 4.935880   13.541226   -0.574095
C                11.584471   11.222243    2.256102
C                11.032168   13.363484    3.195928
C                11.976476   12.498209    2.669047
H                12.303647   10.538803    1.826475
H                13.008232   12.811640    2.568738
H                11.267680   14.368313    3.519626
C                 8.987348    8.579150    5.336684
C                 9.756411    9.189712    7.482057
C                 9.774321    8.274637    6.440444
H                10.357121    9.022699    8.367993
H                10.361134    7.365977    6.461270
59
F 155
Fe                 7.475832   10.844911    3.119940
N                 8.410489    9.411997    2.183862
C                 7.731783    8.304042    1.850294
C                 8.383155    7.244779    1.223602
C                 9.747586    7.366111    0.972439
C                10.436696    8.522600    1.336451
C                 9.723446    9.550675    1.945446
H                11.496833    8.614918    1.144387
H                10.279837    6.553148    0.493930
H                 7.850030    6.344615    0.949938
F                 4.413598   10.702889    4.012406
F                 8.806476   13.701056    3.806765
F                 6.505532   11.572032    0.230981
F                 9.003918    7.724433    4.310484
N                 5.970587    9.488849    2.933359
N                 6.887012   11.960756    4.817573
N                 6.247987   12.384063    2.301380
N                 8.247609    9.656898    5.196016
N                 9.331680   11.687355    2.947377
C                 9.737082   12.892562    3.305107
C                10.260563   10.851783    2.382631
C                 6.321666    8.347373    2.262351
C                 5.409703    7.332420    2.021887
H                 5.711450    6.443176    1.485857
C                 4.098817    7.475161    2.480505
H                 3.369284    6.694788    2.303042
C                 3.738859    8.624129    3.167364
H                 2.741981    8.793763    3.551160
C                 4.723276    9.585052    3.356353
C                 6.087505   13.025216    4.592870
C                 5.723115   13.267187    3.180374
C                 5.958751   12.503224    1.025425
C                 5.151009   13.490686    0.483630
C                 4.616179   14.407441    1.380616
H                 3.976132   15.204555    1.022478
C                 4.898926   14.298706    2.743036
H                 4.475390   15.008302    3.439044
C                 5.646234   13.840943    5.631218
H                 5.004944   14.689215    5.437972
C                 6.041135   13.543390    6.929960
H                 5.702048   14.152794    7.758878
C                 6.872022   12.455805    7.153470
H                 7.174518   12.202181    8.159449
C                 7.292105   11.682570    6.066127
C                 8.186542   10.516003    6.237428
C                 8.925731   10.312895    7.401200
H                 8.897054   11.027112    8.211575
H                 4.959627   13.525058   -0.580371
C                11.582199   11.231897    2.226261
C                11.038808   13.364951    3.189533
C                11.977453   12.505483    2.643467
H                12.296830   10.553117    1.781944
H                13.007232   12.821550    2.531727
H                11.276892   14.367655    3.517906
C                 8.995201    8.588785    5.340259
C                 9.728551    9.177358    7.504183
C                 9.764922    8.273733    6.453168
H                10.315034    9.001548    8.397912
H                10.353079    7.365935    6.473480
59
F 156
Fe                 7.483596   10.840988    3.134392
N                 8.410092    9.416147    2.178781
C                 7.730873    8.307715    1.847714
C                 8.378864    7.251626    1.212076
C                 9.740551    7.376727    0.948505
C                10.430385    8.533649    1.309807
C                 9.720757    9.557953    1.929198
H                11.488580    8.628687    1.108625
H                10.270145    6.566418    0.462597
H                 7.845201    6.351067    0.940749
F                 4.424150   10.694991    4.039966
F                 8.819832   13.693719    3.831255
F                 6.521439   11.558763    0.237806
F                 9.028380    7.744089    4.305692
N                 5.976647    9.485359    2.949232
N                 6.887336   11.961542    4.822677
N                 6.255605   12.377379    2.304244
N                 8.254329    9.665575    5.199826
N                 9.337403   11.687451    2.950033
C                 9.745192   12.890740    3.311429
C                10.260544   10.857524    2.367965
C                 6.324065    8.347265    2.270730
C                 5.411295    7.332707    2.031289
H                 5.710327    6.446193    1.489255
C                 4.103100    7.472630    2.498159
H                 3.372981    6.692574    2.321708
C                 3.746407    8.618845    3.191352
H                 2.751512    8.786631    3.581070
C                 4.731378    9.579476    3.378754
C                 6.088497   13.025345    4.592899
C                 5.730660   13.265052    3.178321
C                 5.973077   12.493854    1.026756
C                 5.171274   13.482597    0.478406
C                 4.636104   14.404124    1.370421
H                 4.000839   15.202692    1.007036
C                 4.912614   14.298702    2.734427
H                 4.489709   15.012563    3.426453
C                 5.640440   13.840679    5.628601
H                 4.999223   14.688171    5.431485
C                 6.027501   13.542963    6.929704
H                 5.683101   14.152091    7.756631
C                 6.856890   12.455253    7.158450
H                 7.152666   12.201852    8.166455
C                 7.284005   11.682304    6.073689
C                 8.176849   10.514986    6.248381
C                 8.899044   10.301227    7.420775
H                 8.857196   11.006827    8.238043
H                 4.984685   13.514772   -0.586520
C                11.579384   11.241283    2.197450
C                11.044483   13.366484    3.182596
C                11.977569   12.512738    2.618401
H                12.289590   10.567110    1.739268
H                13.005234   12.831579    2.495610
H                11.284923   14.367261    3.515111
C                 9.002179    8.597542    5.344037
C                 9.702078    9.165886    7.524374
C                 9.756000    8.272972    6.465034
H                10.275372    8.982067    8.425018
H                10.345785    7.366225    6.484912
59
F 157
Fe                 7.491180   10.836726    3.148613
N                 8.409971    9.420095    2.174190
C                 7.730344    8.311386    1.844672
C                 8.375287    7.258503    1.200505
C                 9.734463    7.387001    0.926224
C                10.424957    8.544007    1.286055
C                 9.718633    9.564627    1.915117
H                11.481421    8.641489    1.077140
H                10.261647    6.579327    0.433354
H                 7.841108    6.357806    0.930635
F                 4.434218   10.686421    4.065828
F                 8.832746   13.686562    3.854549
F                 6.533529   11.547375    0.242493
F                 9.046533    7.760650    4.302499
N                 5.982536    9.481596    2.963615
N                 6.887731   11.962665    4.826710
N                 6.261839   12.371102    2.306088
N                 8.258882    9.673193    5.203712
N                 9.343226   11.687123    2.953762
C                 9.753262   12.888528    3.318824
C                10.261018   10.862433    2.356155
C                 6.326616    8.347097    2.277565
C                 5.413160    7.332968    2.038490
H                 5.709714    6.449283    1.490515
C                 4.107482    7.469938    2.512988
H                 3.376873    6.690228    2.337023
C                 3.753743    8.613182    3.212645
H                 2.760683    8.778957    3.607871
C                 4.739176    9.573465    3.399184
C                 6.089806   13.025977    4.592186
C                 5.736778   13.262730    3.175918
C                 5.984137   12.485199    1.027511
C                 5.186565   13.474526    0.473864
C                 4.650952   14.399878    1.361661
H                 4.019049   15.199189    0.994059
C                 4.923020   14.297572    2.726817
H                 4.500486   15.014799    3.415591
C                 5.637144   13.842108    5.625263
H                 4.996507   14.689223    5.424559
C                 6.018130   13.545187    6.928345
H                 5.670126   14.155066    7.753205
C                 6.845616   12.456995    7.162016
H                 7.136076   12.204394    8.171752
C                 7.277603   11.683201    6.079890
C                 8.168157   10.514634    6.257876
C                 8.875716   10.291367    7.437280
H                 8.823191   10.989782    8.260040
H                 5.003579   13.504472   -0.591760
C                11.577339   11.249317    2.173642
C                11.050380   13.367129    3.178818
C                11.978314   12.518586    2.598580
H                12.283470   10.579388    1.703128
H                13.004089   12.839783    2.466467
H                11.293056   14.366012    3.515386
C                 9.006127    8.604662    5.347901
C                 9.677953    9.155498    7.541516
C                 9.746129    8.271518    6.475532
H                10.239862    8.964484    8.447816
H                10.336597    7.365218    6.495232
59
F 158
Fe                 7.498637   10.832338    3.162700
N                 8.409955    9.424201    2.169941
C                 7.729992    8.315352    1.841247
C                 8.372075    7.265753    1.188734
C                 9.728875    7.397403    0.904831
C                10.419999    8.554225    1.264099
C                 9.716812    9.571166    1.902440
H                11.474864    8.653996    1.048345
H                10.253784    6.592400    0.405211
H                 7.837360    6.365121    0.919695
F                 4.444026   10.677236    4.090958
F                 8.845684   13.679532    3.877539
F                 6.542382   11.536229    0.245939
F                 9.060918    7.775222    4.300336
N                 5.988284    9.477702    2.977086
N                 6.888331   11.963962    4.829968
N                 6.266928   12.364791    2.307207
N                 8.262191    9.680049    5.207717
N                 9.349246   11.686656    2.958339
C                 9.761528   12.886116    3.327232
C                10.261846   10.866985    2.346246
C                 6.329223    8.347067    2.283308
C                 5.415164    7.333397    2.044074
H                 5.709364    6.452701    1.490061
C                 4.111931    7.467211    2.525896
H                 3.380900    6.687879    2.350009
C                 3.760971    8.607217    3.232300
H                 2.769679    8.770770    3.632864
C                 4.746789    9.567110    3.418509
C                 6.091504   13.026924    4.590860
C                 5.742018   13.260198    3.173163
C                 5.992603   12.476396    1.027846
C                 5.198216   13.465868    0.469643
C                 4.662461   14.394746    1.353626
H                 4.033087   15.194385    0.982407
C                 4.931459   14.295689    2.719636
H                 4.509377   15.015951    3.405524
C                 5.635720   13.844713    5.621287
H                 4.996004   14.691708    5.417143
C                 6.011819   13.549301    6.926114
H                 5.661397   14.160683    7.748831
C                 6.837068   12.460364    7.164555
H                 7.123166   12.209050    8.175842
C                 7.272449   11.684857    6.085160
C                 8.160149   10.514640    6.266503
C                 8.854380   10.282523    7.451984
H                 8.792764   10.974681    8.279356
H                 5.017821   13.493367   -0.596498
C                11.575836   11.256623    2.153084
C                11.056650   13.367209    3.177392
C                11.979602   12.523590    2.582278
H                12.278046   10.590746    1.671115
H                13.003632   12.846859    2.441924
H                11.301581   14.364145    3.518078
C                 9.008234    8.610625    5.351907
C                 9.655060    9.145589    7.556931
C                 9.735514    8.269425    6.485345
H                10.206568    8.947836    8.468155
H                10.326012    7.363150    6.505086
59
F 159
Fe                 7.505933   10.827900    3.176862
N                 8.409773    9.428586    2.166125
C                 7.729543    8.319643    1.837786
C                 8.368861    7.273391    1.177039
C                 9.723334    7.408030    0.884151
C                10.415047    8.564523    1.243373
C                 9.714937    9.577786    1.890744
H                11.468377    8.666520    1.021303
H                10.246030    6.605723    0.377920
H                 7.833571    6.372957    0.908477
F                 4.453337   10.667747    4.115445
F                 8.859040   13.672325    3.901312
F                 6.549387   11.524809    0.248735
F                 9.073122    7.788329    4.299123
N                 5.993699    9.473772    2.990016
N                 6.889062   11.965126    4.832733
N                 6.271301   12.358252    2.307866
N                 8.264670    9.686099    5.212059
N                 9.355472   11.686145    2.963745
C                 9.770113   12.883513    3.336739
C                10.262765   10.871459    2.337507
C                 6.331665    8.347195    2.288454
C                 5.417070    7.333999    2.048654
H                 5.709012    6.456403    1.488571
C                 4.116210    7.464535    2.537472
H                 3.384806    6.685603    2.361347
C                 3.767857    8.601138    3.250738
H                 2.778256    8.762338    3.656414
C                 4.754000    9.560603    3.437029
C                 6.093396   13.027813    4.589120
C                 5.746810   13.257406    3.170132
C                 5.999649   12.467259    1.027877
C                 5.208044   13.456736    0.465464
C                 4.672445   14.389084    1.345822
H                 4.045296   15.188919    0.971261
C                 4.939046   14.293369    2.712544
H                 4.517560   15.016590    3.395692
C                 5.635226   13.847668    5.616896
H                 4.996570   14.694643    5.409386
C                 6.007046   13.554149    6.923344
H                 5.654794   14.167401    7.743880
C                 6.829926   12.464373    7.166466
H                 7.112205   12.214585    8.179187
C                 7.267969   11.686715    6.089873
C                 8.152596   10.514730    6.274691
C                 8.834587   10.274510    7.465534
H                 8.764982   10.961168    8.296828
H                 5.029707   13.481687   -0.601096
C                11.574439   11.263724    2.134149
C                11.063270   13.366949    3.177566
C                11.981106   12.528253    2.567812
H                12.272671   10.601915    1.640958
H                13.003404   12.853493    2.419579
H                11.310584   14.361824    3.522536
C                 9.009388    8.615720    5.356229
C                 9.633449    9.136321    7.571223
C                 9.724914    8.267102    6.494831
H                10.175386    8.932360    8.486805
H                10.315222    7.360715    6.514776
59
F 160
Fe                 7.513050   10.823483    3.191285
N                 8.409312    9.433399    2.162892
C                 7.728907    8.324367    1.834487
C                 8.365545    7.281541    1.165582
C                 9.717697    7.419065    0.864140
C                10.409917    8.575163    1.223662
C                 9.712855    9.584717    1.879901
H                11.461737    8.679403    0.995611
H                10.238228    6.619499    0.351391
H                 7.829649    6.381401    0.897248
F                 4.462110   10.657896    4.139664
F                 8.872996   13.664888    3.926414
F                 6.555358   11.512759    0.251218
F                 9.083477    7.799962    4.298890
N                 5.998685    9.469803    3.002667
N                 6.889958   11.965988    4.835113
N                 6.275177   12.351313    2.308187
N                 8.266438    9.691242    5.216836
N                 9.361926   11.685765    2.969995
C                 9.779067   12.880868    3.347382
C                10.263651   10.876141    2.329615
C                 6.333854    8.347532    2.293208
C                 5.418771    7.334857    2.052349
H                 5.708527    6.460524    1.486076
C                 4.120215    7.461975    2.547852
H                 3.388476    6.683494    2.371113
C                 3.774306    8.594954    3.268197
H                 2.786321    8.753637    3.678783
C                 4.760724    9.553928    3.455033
C                 6.095490   13.028475    4.587025
C                 5.751330   13.254236    3.166841
C                 6.005847   12.457550    1.027655
C                 5.216822   13.446935    0.461172
C                 4.681581   14.382778    1.337978
H                 4.056511   15.182725    0.960181
C                 4.946161   14.290567    2.705342
H                 4.525398   15.016778    3.385771
C                 5.635510   13.850735    5.612124
H                 4.997986   14.697730    5.401264
C                 6.003590   13.559495    6.920098
H                 5.650005   14.174947    7.738405
C                 6.824013   12.468828    7.167856
H                 7.102996   12.220825    8.181910
C                 7.264076   11.688581    6.094175
C                 8.145390   10.514705    6.282654
C                 8.815985   10.267028    7.478317
H                 8.739246   10.948805    8.312989
H                 5.040226   13.469254   -0.605747
C                11.572915   11.271068    2.116040
C                11.070178   13.366654    3.178929
C                11.982615   12.533038    2.554315
H                12.267010   10.613463    1.611546
H                13.003102   12.860272    2.398176
H                11.320054   14.359329    3.528365
C                 9.009726    8.619863    5.360997
C                 9.612825    9.127437    7.584799
C                 9.714299    8.264418    6.504260
H                10.145855    8.917732    8.504298
H                10.304256    7.357816    6.524576
59
F 161
Fe                 7.519950   10.819241    3.206252
N                 8.408523    9.438966    2.160626
C                 7.728097    8.329818    1.831555
C                 8.362262    7.290470    1.154718
C                 9.712153    7.430688    0.845381
C                10.404719    8.586335    1.205630
C                 9.710590    9.592208    1.870399
H                11.455096    8.692844    0.972105
H                10.230647    6.633879    0.326330
H                 7.825726    6.390734    0.886320
F                 4.470225   10.647343    4.164069
F                 8.887620   13.657612    3.952913
F                 6.559493   11.499360    0.253396
F                 9.090886    7.809213    4.299840
N                 6.003073    9.465731    3.015186
N                 6.891247   11.966430    4.836916
N                 6.278116   12.343585    2.308077
N                 8.267255    9.695064    5.222039
N                 9.368716   11.685887    2.977276
C                 9.788477   12.878579    3.359266
C                10.264580   10.881312    2.322881
C                 6.335711    8.348263    2.297452
C                 5.420142    7.336291    2.054536
H                 5.707780    6.465573    1.481669
C                 4.123763    7.459791    2.556268
H                 3.391686    6.681939    2.378145
C                 3.780090    8.588675    3.284301
H                 2.793594    8.744553    3.699528
C                 4.766765    9.546953    3.472594
C                 6.097962   13.028816    4.584423
C                 5.755422   13.250458    3.163194
C                 6.010569   12.446709    1.027121
C                 5.223911   13.435914    0.456725
C                 4.689492   14.375444    1.330045
H                 4.066371   15.175437    0.949122
C                 4.952672   14.287078    2.697952
H                 4.532978   15.016475    3.375647
C                 5.637028   13.853960    5.606827
H                 5.000650   14.700979    5.392665
C                 6.002264   13.565596    6.916181
H                 5.648103   14.183731    7.732206
C                 6.820140   12.473980    7.168488
H                 7.096614   12.228168    8.183739
C                 7.261230   11.690463    6.097870
C                 8.138768   10.514431    6.290265
C                 8.798983   10.260016    7.490168
H                 8.716283   10.937690    8.327613
H                 5.048531   13.455427   -0.610461
C                11.571344   11.278919    2.099043
C                11.077448   13.366721    3.181534
C                11.984184   12.538262    2.541925
H                12.261164   10.625630    1.583238
H                13.002779   12.867503    2.377820
H                11.330083   14.357084    3.535519
C                 9.008703    8.622437    5.366275
C                 9.593300    9.118672    7.597558
C                 9.703295    8.260824    6.513654
H                10.118216    8.903731    8.520503
H                10.292465    7.353733    6.534586
59
F 162
Fe                 7.526460   10.815941    3.222598
N                 8.407009    9.446571    2.160379
C                 7.726980    8.337053    1.829763
C                 8.359314    7.300953    1.146007
C                 9.707187    7.443256    0.830234
C                10.399672    8.598490    1.191739
C                 9.708060    9.601087    1.863810
H                11.448855    8.707184    0.953965
H                10.224060    6.648967    0.305760
H                 7.822121    6.401699    0.877336
F                 4.476684   10.635528    4.189172
F                 8.903518   13.651841    3.981229
F                 6.559350   11.483310    0.254657
F                 9.093441    7.814057    4.301926
N                 6.005992    9.461552    3.027834
N                 6.893629   11.966022    4.837350
N                 6.278941   12.334218    2.306873
N                 8.266911    9.696480    5.227260
N                 9.376358   11.687777    2.986228
C                 9.798921   12.877925    3.372847
C                10.265820   10.887816    2.318315
C                 6.336826    8.350015    2.300950
C                 5.420804    7.339119    2.053775
H                 5.706516    6.472777    1.473381
C                 4.126271    7.458571    2.560755
H                 3.393884    6.681714    2.379551
C                 3.784244    8.582361    3.297807
H                 2.798901    8.734780    3.717047
C                 4.771121    9.539497    3.489549
C                 6.101346   13.028495    4.580665
C                 5.758587   13.245439    3.158737
C                 6.011873   12.433590    1.025781
C                 5.227023   13.422468    0.451950
C                 4.694525   14.366073    1.322035
H                 4.073012   15.166003    0.938340
C                 4.957823   14.282230    2.690241
H                 4.540049   15.015234    3.365246
C                 5.641155   13.857381    5.600405
H                 5.005836   14.704383    5.383127
C                 6.005420   13.573014    6.910816
H                 5.652188   14.194711    7.724523
C                 6.820612   12.480326    7.167429
H                 7.096039   12.237516    8.183645
C                 7.260803   11.692213    6.100156
C                 8.133530   10.513398    6.296884
C                 8.784684   10.252999    7.500329
H                 8.697954   10.927607    8.339850
H                 5.051601   13.438849   -0.615294
C                11.570117   11.287832    2.084181
C                11.085699   13.368213    3.185764
C                11.986292   12.544573    2.531309
H                12.255532   10.638777    1.557325
H                13.002979   12.875622    2.359140
H                11.341511   14.356188    3.544110
C                 9.005472    8.621928    5.371741
C                 9.575288    9.109076    7.608827
C                 9.691335    8.254866    6.522585
H                10.093097    8.889433    8.534668
H                10.278700    7.346632    6.544500
59
F 163
Fe                 7.516811   10.836512    3.277168
N                 8.387819    9.485131    2.190758
C                 7.715583    8.366286    1.861760
C                 8.353701    7.325457    1.190955
C                 9.700639    7.463838    0.873545
C                10.384007    8.625866    1.223357
C                 9.689886    9.635156    1.884322
H                11.432800    8.738014    0.985765
H                10.220531    6.665079    0.359080
H                 7.818033    6.422164    0.933338
F                 4.433453   10.600015    4.228706
F                 8.941524   13.686368    4.008618
F                 6.572578   11.463110    0.244801
F                 9.143411    7.833095    4.276370
N                 5.968456    9.445501    3.061854
N                 6.909242   11.955142    4.835575
N                 6.294689   12.314929    2.297754
N                 8.299063    9.704580    5.211374
N                 9.395528   11.729529    2.995224
C                 9.826867   12.916662    3.376588
C                10.263060   10.922489    2.315235
C                 6.319044    8.357316    2.317715
C                 5.409718    7.346293    2.038829
H                 5.700868    6.493350    1.441694
C                 4.109924    7.451367    2.535094
H                 3.383599    6.674874    2.328974
C                 3.749971    8.557805    3.292334
H                 2.758184    8.693812    3.701929
C                 4.731291    9.513471    3.512325
C                 6.118116   13.020962    4.572333
C                 5.771231   13.227917    3.150245
C                 6.024646   12.410512    1.016468
C                 5.233905   13.395572    0.443445
C                 4.698872   14.338454    1.312546
H                 4.072794   15.134530    0.928278
C                 4.965053   14.259701    2.680527
H                 4.544977   14.992745    3.354080
C                 5.668853   13.859067    5.588898
H                 5.036303   14.707439    5.369255
C                 6.042410   13.584392    6.898574
H                 5.700239   14.215997    7.709259
C                 6.853019   12.489173    7.160128
H                 7.135745   12.257593    8.176673
C                 7.281106   11.686218    6.100253
C                 8.140902   10.500235    6.296887
C                 8.754263   10.208631    7.512064
H                 8.644546   10.862520    8.364956
H                 5.055904   13.409552   -0.623416
C                11.565417   11.318467    2.053726
C                11.109169   13.404782    3.163215
C                11.991974   12.575032    2.489293
H                12.241026   10.668600    1.515573
H                13.005796   12.902831    2.294824
H                11.378386   14.391422    3.515409
C                 9.027920    8.621243    5.355188
C                 9.534981    9.057798    7.618575
C                 9.677827    8.227389    6.518007
H                10.023219    8.814452    8.554425
H                10.259052    7.315193    6.536381
59
F 164
Fe                 7.521798   10.837036    3.304647
N                 8.386265    9.497474    2.195066
C                 7.718549    8.372088    1.876860
C                 8.353233    7.337292    1.193869
C                 9.691405    7.488857    0.846455
C                10.368338    8.658930    1.178956
C                 9.678904    9.660978    1.856574
H                11.409698    8.783378    0.916175
H                10.208073    6.695186    0.320976
H                 7.821271    6.428749    0.947344
F                 4.436913   10.578744    4.270673
F                 8.954627   13.697716    4.012908
F                 6.621158   11.452203    0.253955
F                 9.251684    7.900722    4.255061
N                 5.970642    9.431978    3.096129
N                 6.914677   11.952882    4.847319
N                 6.329452   12.309962    2.302728
N                 8.338528    9.730967    5.210221
N                 9.397803   11.751826    2.975516
C                 9.830734   12.938453    3.353880
C                10.252955   10.952098    2.274114
C                 6.326407    8.348181    2.349734
C                 5.423507    7.328783    2.079364
H                 5.715650    6.477618    1.480263
C                 4.126864    7.423412    2.586381
H                 3.406050    6.640058    2.386814
C                 3.761785    8.527662    3.344635
H                 2.771546    8.655213    3.760629
C                 4.736893    9.491719    3.555333
C                 6.135246   13.025181    4.573962
C                 5.801555   13.228129    3.148474
C                 6.070779   12.403315    1.018478
C                 5.288882   13.390079    0.436448
C                 4.749879   14.337440    1.298161
H                 4.130187   15.134730    0.906167
C                 5.003670   14.261525    2.668611
H                 4.580481   14.997833    3.336675
C                 5.687620   13.871245    5.584421
H                 5.065328   14.725311    5.357622
C                 6.052382   13.598525    6.897028
H                 5.715074   14.238721    7.702965
C                 6.849214   12.495464    7.168476
H                 7.128210   12.271094    8.187551
C                 7.272900   11.681297    6.115418
C                 8.114940   10.483665    6.316463
C                 8.646955   10.136867    7.554914
H                 8.476465   10.749178    8.428138
H                 5.120286   13.401824   -0.631961
C                11.546948   11.357526    1.983115
C                11.103973   13.436499    3.112674
C                11.975311   12.615028    2.413175
H                12.214593   10.714274    1.427370
H                12.982067   12.950217    2.195762
H                11.376163   14.422920    3.463269
C                 9.061169    8.642443    5.354642
C                 9.418558    8.980296    7.663283
C                 9.635085    8.199187    6.539444
H                 9.842313    8.694694    8.618387
H                10.216290    7.286954    6.555396
59
F 165
Fe                 7.528537   10.833909    3.329353
N                 8.382053    9.501423    2.201062
C                 7.716788    8.370743    1.895808
C                 8.346363    7.339198    1.203388
C                 9.676135    7.500112    0.828447
C                10.348822    8.677178    1.142507
C                 9.665396    9.675011    1.832860
H                11.382960    8.810786    0.856605
H                10.188315    6.709136    0.294569
H                 7.816480    6.426507    0.968023
F                 4.436502   10.570834    4.300054
F                 8.963570   13.699924    4.013818
F                 6.706654   11.471672    0.260308
F                 9.344911    7.959414    4.246811
N                 5.970076    9.424163    3.125640
N                 6.911378   11.946295    4.859308
N                 6.373558   12.315641    2.308625
N                 8.365278    9.748576    5.215064
N                 9.397031   11.762978    2.957543
C                 9.829853   12.951301    3.328648
C                10.239700   10.970614    2.234856
C                 6.329001    8.338591    2.384077
C                 5.431334    7.310965    2.127579
H                 5.724472    6.456988    1.533096
C                 4.137289    7.400667    2.642544
H                 3.420853    6.610701    2.453461
C                 3.768726    8.508109    3.394312
H                 2.779959    8.632198    3.814804
C                 4.739024    9.479942    3.591606
C                 6.139041   13.021749    4.578844
C                 5.831695   13.231614    3.148865
C                 6.142676   12.418630    1.019596
C                 5.376390   13.411965    0.428029
C                 4.821925   14.355408    1.284227
H                 4.212994   15.157023    0.884285
C                 5.046969   14.270268    2.659138
H                 4.612647   15.003567    3.323419
C                 5.676499   13.862366    5.587064
H                 5.060652   14.719772    5.355124
C                 6.018797   13.580025    6.903814
H                 5.670049   14.216239    7.708016
C                 6.809428   12.473854    7.181954
H                 7.073423   12.244504    8.203941
C                 7.248871   11.665626    6.131040
C                 8.089344   10.467462    6.333118
C                 8.570933   10.087867    7.582110
H                 8.354953   10.671200    8.465027
H                 5.230848   13.431446   -0.643647
C                11.522972   11.387114    1.911106
C                11.092020   13.460643    3.056256
C                11.951524   12.647354    2.332091
H                12.181567   10.750414    1.337266
H                12.949484   12.991375    2.089284
H                11.365838   14.448291    3.402146
C                 9.095597    8.664229    5.357962
C                 9.348874    8.935482    7.689440
C                 9.623058    8.191823    6.553068
H                 9.733264    8.624509    8.653229
H                10.214584    7.286233    6.566518
59
F 166
Fe                 7.533186   10.830642    3.347952
N                 8.378995    9.506412    2.202355
C                 7.712576    8.376658    1.895415
C                 8.336047    7.351864    1.187630
C                 9.661011    7.517959    0.798222
C                10.334588    8.693998    1.113225
C                 9.657550    9.685081    1.819725
H                11.364782    8.832272    0.815606
H                10.168187    6.732256    0.251918
H                 7.804705    6.440615    0.950067
F                 4.440474   10.556509    4.329975
F                 8.979847   13.692743    4.038280
F                 6.744942   11.463927    0.268797
F                 9.366040    7.983101    4.246790
N                 5.969903    9.418321    3.142377
N                 6.909160   11.946608    4.865325
N                 6.393126   12.310897    2.312789
N                 8.368859    9.759269    5.220460
N                 9.402259   11.765038    2.961446
C                 9.838926   12.950271    3.336696
C                10.236170   10.978148    2.223869
C                 6.328488    8.336958    2.395260
C                 5.433423    7.305903    2.142935
H                 5.725659    6.453883    1.545294
C                 4.142591    7.389001    2.667185
H                 3.428409    6.596194    2.481433
C                 3.774179    8.493196    3.423768
H                 2.787685    8.612132    3.851040
C                 4.742126    9.468319    3.616703
C                 6.140048   13.022323    4.578724
C                 5.843481   13.228825    3.146374
C                 6.173507   12.411503    1.021479
C                 5.411675   13.403301    0.421605
C                 4.848956   14.347987    1.271049
H                 4.242883   15.148253    0.864136
C                 5.062228   14.265842    2.648034
H                 4.621822   14.999857    3.307599
C                 5.672467   13.864141    5.583652
H                 5.059456   14.722353    5.347056
C                 6.006431   13.581972    6.902721
H                 5.653741   14.219374    7.704247
C                 6.794212   12.474963    7.186910
H                 7.052548   12.246184    8.210563
C                 7.238814   11.665986    6.139079
C                 8.077680   10.467342    6.342234
C                 8.543876   10.076568    7.593232
H                 8.314477   10.651001    8.478642
H                 5.275552   13.420690   -0.651341
C                11.515821   11.397381    1.888282
C                11.097555   13.462388    3.053714
C                11.948736   12.654633    2.313395
H                12.168222   10.765301    1.302393
H                12.943716   13.000789    2.061514
H                11.375357   14.447458    3.403780
C                 9.100558    8.675263    5.361658
C                 9.322985    8.924746    7.699030
C                 9.613801    8.193026    6.558986
H                 9.695639    8.604953    8.664533
H                10.207799    7.289052    6.571295
59
F 167
Fe                 7.536042   10.827088    3.364318
N                 8.375552    9.512098    2.201642
C                 7.707039    8.385092    1.888471
C                 8.323637    7.369169    1.162111
C                 9.644264    7.540394    0.760592
C                10.320198    8.713005    1.082557
C                 9.650209    9.695355    1.807989
H                11.347001    8.855497    0.775479
H                10.145878    6.761710    0.199309
H                 7.789740    6.461081    0.918369
F                 4.445625   10.538467    4.360925
F                 8.999398   13.680872    4.073898
F                 6.766627   11.446120    0.277051
F                 9.369169    7.997927    4.248391
N                 5.969502    9.412121    3.155497
N                 6.907251   11.949200    4.868969
N                 6.404729   12.302228    2.315562
N                 8.366748    9.768621    5.225564
N                 9.408803   11.764549    2.972214
C                 9.851536   12.943985    3.357484
C                10.234766   10.983240    2.220729
C                 6.326989    8.336885    2.399820
C                 5.434497    7.302834    2.149917
H                 5.725638    6.454151    1.547061
C                 4.147503    7.377842    2.684813
H                 3.435520    6.582552    2.501192
C                 3.779974    8.476857    3.449390
H                 2.796276    8.589348    3.884790
C                 4.745569    9.454894    3.639561
C                 6.140770   13.024615    4.576142
C                 5.850166   13.224184    3.141961
C                 6.190908   12.396504    1.022667
C                 5.430843   13.384732    0.414673
C                 4.863239   14.333059    1.256777
H                 4.258245   15.130635    0.843043
C                 5.070265   14.257938    2.635133
H                 4.626249   14.994484    3.289527
C                 5.671954   13.870476    5.577168
H                 5.061082   14.728935    5.335829
C                 6.002208   13.592011    6.898100
H                 5.648624   14.232879    7.696452
C                 6.787579   12.484568    7.188506
H                 7.043604   12.258727    8.213490
C                 7.233171   11.671827    6.144362
C                 8.069850   10.472391    6.349095
C                 8.529111   10.076152    7.600596
H                 8.294356   10.647063    8.486947
H                 5.299649   13.396686   -0.658959
C                11.513401   11.402470    1.880422
C                11.109479   13.455925    3.071207
C                11.952864   12.653867    2.315798
H                12.160278   10.774999    1.283589
H                12.947013   12.999906    2.060471
H                11.392800   14.436260    3.430054
C                 9.098054    8.683905    5.365330
C                 9.307605    8.923701    7.705180
C                 9.604782    8.196957    6.563463
H                 9.675084    8.599445    8.671172
H                10.199022    7.293146    6.575250
59
F 168
Fe                 7.538544   10.822887    3.380444
N                 8.372105    9.517611    2.200713
C                 7.701424    8.393659    1.880599
C                 8.311527    7.386466    1.136786
C                 9.628065    7.562746    0.724415
C                10.306304    8.731843    1.053648
C                 9.643140    9.705335    1.797303
H                11.329956    8.878429    0.738189
H                10.124454    6.791014    0.149064
H                 7.775433    6.481220    0.887450
F                 4.451477   10.518540    4.392617
F                 9.020016   13.666910    4.112754
F                 6.782573   11.424867    0.285744
F                 9.367949    8.009749    4.251581
N                 5.969322    9.405287    3.168012
N                 6.905795   11.952098    4.872475
N                 6.413748   12.291830    2.318571
N                 8.363615    9.777120    5.231489
N                 9.415630   11.763021    2.984872
C                 9.864892   12.936015    3.381222
C                10.233650   10.987731    2.219331
C                 6.325028    8.337410    2.401857
C                 5.434049    7.302147    2.150833
H                 5.723436    6.458400    1.540264
C                 4.150700    7.369164    2.695512
H                 3.440070    6.572780    2.511342
C                 3.784932    8.461414    3.470647
H                 2.803946    8.567437    3.913736
C                 4.749026    9.440925    3.661021
C                 6.141702   13.026981    4.573463
C                 5.855442   13.218521    3.137684
C                 6.203853   12.378693    1.024359
C                 5.444810   13.362843    0.408476
C                 4.873653   14.315576    1.243144
H                 4.269264   15.110142    0.822797
C                 5.076351   14.248617    2.622574
H                 4.629731   14.988285    3.271732
C                 5.672786   13.877703    5.570417
H                 5.063761   14.736179    5.324374
C                 6.000755   13.604021    6.893048
H                 5.647166   14.248986    7.688081
C                 6.783909   12.496337    7.189678
H                 7.038640   12.274155    8.215880
C                 7.229269   11.678965    6.149405
C                 8.063720   10.478749    6.356053
C                 8.518706   10.079074    7.607712
H                 8.280977   10.648180    8.494499
H                 5.317021   13.368379   -0.665616
C                11.511352   11.406963    1.874790
C                11.122385   13.447613    3.092342
C                11.957726   12.651908    2.321359
H                12.152480   10.784501    1.266651
H                12.951135   12.997819    2.062970
H                11.411514   14.422679    3.460802
C                 9.094242    8.691583    5.370066
C                 9.296291    8.925814    7.711367
C                 9.596905    8.201783    6.568672
H                 9.660650    8.598687    8.677567
H                10.190932    7.297840    6.580271
59
F 169
Fe                 7.542016   10.818198    3.396940
N                 8.369210    9.522526    2.200380
C                 7.696468    8.401407    1.874129
C                 8.300098    7.402732    1.113692
C                 9.612270    7.584363    0.690094
C                10.292520    8.750432    1.025317
C                 9.636266    9.715095    1.786607
H                11.312729    8.901492    0.701003
H                10.103434    6.819438    0.101329
H                 7.762224    6.499806    0.859899
F                 4.458264   10.498562    4.424593
F                 9.039638   13.653729    4.147847
F                 6.799673   11.404352    0.294874
F                 9.368970    8.021656    4.256348
N                 5.970112    9.398146    3.181418
N                 6.904683   11.954412    4.876657
N                 6.423580   12.281454    2.322206
N                 8.361074    9.784800    5.238770
N                 9.422112   11.761820    2.995706
C                 9.877132   12.929208    3.401156
C                10.232118   10.992721    2.216222
C                 6.323701    8.337553    2.404867
C                 5.433740    7.301727    2.151900
H                 5.721011    6.463268    1.533109
C                 4.153936    7.361174    2.705757
H                 3.444264    6.564212    2.520360
C                 3.790349    8.446511    3.491618
H                 2.812022    8.546446    3.941958
C                 4.753316    9.427007    3.682816
C                 6.143122   13.028819    4.571457
C                 5.862000   13.213006    3.134060
C                 6.218373   12.361686    1.026666
C                 5.461592   13.342664    0.402928
C                 4.887273   14.299873    1.230227
H                 4.284449   15.092131    0.803334
C                 5.084867   14.240274    2.610741
H                 4.635964   14.983144    3.254716
C                 5.673286   13.883872    5.564385
H                 5.066267   14.742445    5.313634
C                 5.997850   13.614300    6.888813
H                 5.643552   14.262898    7.680557
C                 6.778534   12.506263    7.191723
H                 7.031026   12.287210    8.219244
C                 7.224637   11.684863    6.155285
C                 8.056743   10.483780    6.364253
C                 8.506090   10.080140    7.616388
H                 8.264323   10.646948    8.503622
H                 5.337847   13.342387   -0.671650
C                11.508038   11.412959    1.865646
C                11.133284   13.441511    3.107708
C                11.960534   12.652316    2.321373
H                12.143275   10.795573    1.246288
H                12.952531   12.998908    2.058489
H                11.427630   14.411932    3.484224
C                 9.091165    8.698603    5.376449
C                 9.282845    8.926156    7.719468
C                 9.588461    8.205451    6.575836
H                 9.642970    8.595762    8.686140
H                10.182474    7.301510    6.587530
59
F 170
Fe                 7.545426   10.812677    3.413715
N                 8.366582    9.527145    2.200359
C                 7.691766    8.409088    1.867350
C                 8.288920    7.419488    1.090079
C                 9.596662    7.606886    0.655637
C                10.278861    8.769764    0.997390
C                 9.629551    9.724990    1.776532
H                11.295513    8.925712    0.664391
H                10.082591    6.849216    0.053308
H                 7.749406    6.518948    0.831426
F                 4.465731   10.477122    4.456904
F                 9.058531   13.640589    4.182359
F                 6.814008   11.381316    0.304653
F                 9.367544    8.031333    4.262834
N                 5.971380    9.390212    3.194759
N                 6.904073   11.956644    4.881087
N                 6.432386   12.269774    2.326223
N                 8.358030    9.791568    5.247196
N                 9.428155   11.760601    3.006811
C                 9.888648   12.922578    3.420858
C                10.230406   10.997897    2.213777
C                 6.322556    8.337533    2.407014
C                 5.433156    7.301888    2.150692
H                 5.717927    6.469436    1.522707
C                 4.156866    7.353680    2.713370
H                 3.447811    6.556702    2.525649
C                 3.795842    8.431340    3.510956
H                 2.820160    8.525105    3.968319
C                 4.758017    9.412242    3.704181
C                 6.145197   13.030596    4.569535
C                 5.868551   13.206862    3.130609
C                 6.231203   12.342865    1.029481
C                 5.477038   13.320826    0.397824
C                 4.900634   14.283234    1.217555
H                 4.299716   15.073360    0.784082
C                 5.093779   14.231497    2.599018
H                 4.643424   14.978144    3.237647
C                 5.675246   13.890662    5.558201
H                 5.070316   14.749331    5.302648
C                 5.997102   13.625904    6.884364
H                 5.642768   14.278702    7.672622
C                 6.775106   12.517469    7.193755
H                 7.025848   12.302108    8.222572
C                 7.221058   11.691257    6.161416
C                 8.050270   10.488946    6.373170
C                 8.494347   10.081875    7.625810
H                 8.249404   10.647080    8.513262
H                 5.356802   13.314307   -0.677131
C                11.504429   11.419432    1.857263
C                11.143302   13.435911    3.122787
C                11.962718   12.653372    2.321677
H                12.133923   10.807166    1.227091
H                12.953217   13.000876    2.054362
H                11.442559   14.401818    3.506972
C                 9.086861    8.704297    5.384296
C                 9.269518    8.926686    7.728681
C                 9.579063    8.208255    6.584500
H                 9.625638    8.593438    8.695853
H                10.172389    7.303878    6.596651
59
F 171
Fe                 7.547050   10.805505    3.430885
N                 8.363979    9.532092    2.200129
C                 7.687194    8.417790    1.857817
C                 8.277984    7.439187    1.061984
C                 9.581458    7.633340    0.617999
C                10.265583    8.792087    0.969245
C                 9.622987    9.736130    1.767600
H                11.278772    8.953687    0.628551
H                10.062315    6.884410    0.000858
H                 7.736812    6.541758    0.796179
F                 4.474555   10.449522    4.492145
F                 9.076672   13.626810    4.220442
F                 6.817726   11.349995    0.315403
F                 9.355546    8.034761    4.271573
N                 5.973022    9.379637    3.207586
N                 6.904417   11.959780    4.885192
N                 6.437143   12.254614    2.330310
N                 8.351998    9.796881    5.256780
N                 9.433335   11.759357    3.020802
C                 9.899466   12.915375    3.444585
C                10.228555   11.003628    2.214650
C                 6.321620    8.337022    2.406049
C                 5.432727    7.302165    2.144090
H                 5.714729    6.477447    1.504747
C                 4.160316    7.344624    2.716249
H                 3.451870    6.548059    2.524481
C                 3.802192    8.412325    3.528517
H                 2.829451    8.498428    3.993606
C                 4.763492    9.393286    3.725739
C                 6.149142   13.033694    4.566741
C                 5.874291   13.199677    3.126549
C                 6.237005   12.318245    1.032738
C                 5.485753   13.293182    0.392918
C                 4.910884   14.263437    1.204354
H                 4.312358   15.051617    0.764089
C                 5.102541   14.221925    2.586369
H                 4.653515   14.974416    3.219096
C                 5.682720   13.901596    5.550371
H                 5.080467   14.760630    5.289656
C                 6.004794   13.644177    6.878021
H                 5.653433   14.303506    7.662153
C                 6.779064   12.534820    7.194493
H                 7.030217   12.325110    8.224459
C                 7.220841   11.700685    6.167084
C                 8.044999   10.495769    6.382418
C                 8.485507   10.086602    7.635391
H                 8.240803   10.652493    8.522547
H                 5.366572   13.278408   -0.682072
C                11.501227   11.426273    1.854074
C                11.153146   13.429549    3.143689
C                11.965357   12.654166    2.328446
H                12.125430   10.819402    1.213553
H                12.954800   13.002404    2.058179
H                11.457159   14.390484    3.536516
C                 9.076756    8.706763    5.393783
C                 9.256227    8.928335    7.738601
C                 9.565169    8.208911    6.594678
H                 9.609557    8.593221    8.706149
H                10.155233    7.302426    6.607874
59
F 172
Fe                 7.544985   10.795277    3.449721
N                 8.360840    9.538149    2.199370
C                 7.682474    8.428604    1.843696
C                 8.266610    7.465075    1.024983
C                 9.565639    7.668303    0.572370
C                10.251560    8.821288    0.938083
C                 9.615586    9.750674    1.758983
H                11.261212    8.990100    0.590612
H                10.041405    6.931184   -0.062669
H                 7.723734    6.572101    0.748036
F                 4.486800   10.406919    4.537938
F                 9.093504   13.612234    4.265252
F                 6.806978   11.305276    0.328227
F                 9.326171    8.029299    4.283740
N                 5.975445    9.362832    3.221905
N                 6.905794   11.964558    4.888919
N                 6.436878   12.234002    2.334564
N                 8.339996    9.800246    5.268340
N                 9.436688   11.758766    3.039279
C                 9.908660   12.907985    3.474556
C                10.225368   11.011712    2.219188
C                 6.321445    8.334483    2.401761
C                 5.434127    7.300043    2.131963
H                 5.713131    6.486205    1.477525
C                 4.167091    7.328435    2.716769
H                 3.460131    6.531932    2.519300
C                 3.812238    8.381665    3.549302
H                 2.843663    8.456007    4.025022
C                 4.771430    9.363480    3.752260
C                 6.156784   13.039741    4.562136
C                 5.880879   13.191893    3.120900
C                 6.234728   12.284972    1.036526
C                 5.489268   13.258193    0.387304
C                 4.922285   14.241323    1.188605
H                 4.328780   15.028869    0.740484
C                 5.115476   14.213384    2.570744
H                 4.672764   14.975669    3.196188
C                 5.699832   13.920286    5.539133
H                 5.102254   14.780729    5.272264
C                 6.025515   13.673708    6.868062
H                 5.681930   14.343478    7.646760
C                 6.793158   12.561903    7.193131
H                 7.047245   12.360541    8.224133
C                 7.224388   11.714752    6.172293
C                 8.039172   10.504599    6.392609
C                 8.476837   10.094082    7.645895
H                 8.236815   10.663645    8.532069
H                 5.368566   13.232323   -0.687305
C                11.496889   11.436015    1.855898
C                11.161622   13.423406    3.172430
C                11.966985   12.656766    2.342446
H                12.115987   10.835851    1.204267
H                12.955575   13.006041    2.070386
H                11.470162   14.378585    3.575632
C                 9.055488    8.704029    5.406009
C                 9.237759    8.929311    7.750332
C                 9.540166    8.204715    6.607673
H                 9.588646    8.592765    8.718271
H                10.122396    7.293217    6.622843
59
F 173
Fe                 7.543001   10.783474    3.469836
N                 8.357529    9.544958    2.197883
C                 7.677206    8.440888    1.827849
C                 8.251730    7.496874    0.980247
C                 9.544456    7.711879    0.515489
C                10.233135    8.857510    0.897991
C                 9.606261    9.768542    1.746415
H                11.238000    9.035185    0.541394
H                10.012915    6.989968   -0.142048
H                 7.706021    6.610078    0.689626
F                 4.501101   10.359983    4.586796
F                 9.116488   13.591035    4.321317
F                 6.798758   11.259832    0.340083
F                 9.292079    8.021784    4.299557
N                 5.979039    9.344154    3.237678
N                 6.906609   11.969586    4.891962
N                 6.439319   12.213223    2.337481
N                 8.324516    9.802512    5.282193
N                 9.441563   11.756775    3.060825
C                 9.920894   12.897406    3.510143
C                10.221079   11.021835    2.221648
C                 6.323075    8.329804    2.400132
C                 5.440225    7.291885    2.128028
H                 5.717220    6.487804    1.460796
C                 4.180461    7.303132    2.728893
H                 3.477264    6.503626    2.530059
C                 3.827881    8.342619    3.579648
H                 2.864805    8.402945    4.068361
C                 4.782270    9.328894    3.783423
C                 6.166188   13.046979    4.555363
C                 5.891034   13.185029    3.112840
C                 6.236377   12.251784    1.038892
C                 5.499129   13.224370    0.379289
C                 4.940984   14.221344    1.169406
H                 4.354363   15.009079    0.712638
C                 5.134339   14.206815    2.551712
H                 4.698641   14.979594    3.169168
C                 5.719031   13.941218    5.524650
H                 5.128037   14.803959    5.250537
C                 6.046059   13.705393    6.855288
H                 5.710394   14.386416    7.627643
C                 6.804694   12.590092    7.190529
H                 7.060079   12.397009    8.222888
C                 7.225234   11.729011    6.177339
C                 8.028872   10.512888    6.404362
C                 8.461137   10.100623    7.658722
H                 8.225089   10.674153    8.543493
H                 5.377990   13.187353   -0.694943
C                11.489882   11.449789    1.852495
C                11.171871   13.415646    3.204242
C                11.967423   12.661537    2.353808
H                12.101629   10.859437    1.185238
H                12.953974   13.013288    2.077560
H                11.486187   14.363411    3.620274
C                 9.028984    8.699358    5.421630
C                 9.210566    8.928491    7.765674
C                 9.507361    8.198175    6.624876
H                 9.556983    8.590198    8.734614
H                10.080504    7.281000    6.643177
59
F 174
Fe                 7.535460   10.776744    3.479201
N                 8.343889    9.548432    2.192068
C                 7.660274    8.448444    1.815376
C                 8.223758    7.518201    0.945447
C                 9.509760    7.741436    0.466351
C                10.202449    8.881714    0.857093
C                 9.586395    9.779549    1.727479
H                11.202197    9.065535    0.489517
H                 9.969657    7.030408   -0.208851
H                 7.674290    6.636118    0.647744
F                 4.502926   10.336498    4.616978
F                 9.135454   13.569091    4.359492
F                 6.797557   11.220414    0.336308
F                 9.256291    8.023768    4.318832
N                 5.971730    9.334855    3.247665
N                 6.895432   11.981810    4.880232
N                 6.439582   12.197754    2.323210
N                 8.299138    9.813893    5.291671
N                 9.439650   11.751926    3.068792
C                 9.927269   12.885071    3.527807
C                10.207667   11.026729    2.211019
C                 6.312860    8.326893    2.401670
C                 5.433142    7.284961    2.134186
H                 5.707972    6.484609    1.461645
C                 4.179647    7.286407    2.748100
H                 3.479128    6.483577    2.553201
C                 3.829809    8.320134    3.607045
H                 2.871440    8.372731    4.105813
C                 4.780905    9.310626    3.805617
C                 6.163551   13.059897    4.529772
C                 5.894273   13.182391    3.084987
C                 6.240323   12.223152    1.023522
C                 5.511318   13.192913    0.350538
C                 4.956920   14.202465    1.126925
H                 4.376807   14.988596    0.659208
C                 5.145851   14.202317    2.509884
H                 4.713107   14.984573    3.117396
C                 5.720235   13.967555    5.488539
H                 5.135771   14.831346    5.203885
C                 6.042566   13.743921    6.822462
H                 5.709971   14.435946    7.586309
C                 6.792475   12.626870    7.172116
H                 7.044664   12.443157    8.207031
C                 7.208734   11.752218    6.169249
C                 8.002711   10.532270    6.408713
C                 8.425527   10.122221    7.666867
H                 8.188717   10.701065    8.548055
H                 5.393546   13.144000   -0.723592
C                11.472521   11.457680    1.831483
C                11.175242   13.405497    3.213281
C                11.958508   12.661908    2.342549
H                12.075087   10.875485    1.148955
H                12.942066   13.015760    2.058422
H                11.496559   14.346860    3.638396
C                 8.994634    8.705986    5.438199
C                 9.165754    8.944877    7.782032
C                 9.463223    8.206926    6.646006
H                 9.504685    8.608044    8.754127
H                10.029462    7.285653    6.671813
59
F 175
Fe                 7.535429   10.776852    3.481501
N                 8.331629    9.549308    2.186198
C                 7.643465    8.452193    1.809946
C                 8.197026    7.527193    0.927987
C                 9.477956    7.752589    0.436566
C                10.175627    8.889846    0.827293
C                 9.569646    9.782233    1.710222
H                11.171509    9.075413    0.450191
H                 9.929941    7.045759   -0.248320
H                 7.643569    6.647703    0.629993
F                 4.505242   10.335054    4.637292
F                 9.150714   13.552976    4.373849
F                 6.814920   11.205825    0.325857
F                 9.252064    8.038948    4.331854
N                 5.965505    9.336209    3.256394
N                 6.882992   11.990713    4.867406
N                 6.445213   12.192220    2.306810
N                 8.285597    9.827401    5.296541
N                 9.439451   11.746190    3.065644
C                 9.933297   12.874970    3.528562
C                10.197521   11.025653    2.195312
C                 6.301003    8.329075    2.407206
C                 5.420397    7.286360    2.145695
H                 5.691204    6.486378    1.471137
C                 4.171457    7.286143    2.768763
H                 3.470360    6.482656    2.578718
C                 3.827059    8.319133    3.630698
H                 2.872360    8.370706    4.136557
C                 4.778774    9.310324    3.822909
C                 6.153617   13.066587    4.506624
C                 5.894903   13.181353    3.059413
C                 6.254161   12.211570    1.005676
C                 5.529988   13.178273    0.322987
C                 4.970704   14.191945    1.090216
H                 4.393946   14.975849    0.614675
C                 5.150573   14.198515    2.474329
H                 4.713952   14.983674    3.075276
C                 5.702109   13.977772    5.458388
H                 5.119592   14.840183    5.165659
C                 6.013378   13.759452    6.795805
H                 5.674010   14.454354    7.554037
C                 6.760853   12.644045    7.156222
H                 7.004722   12.464257    8.193852
C                 7.185924   11.766227    6.160078
C                 7.979132   10.547745    6.409627
C                 8.392281   10.139931    7.671667
H                 8.147554   10.719682    8.550147
H                 5.419490   13.123691   -0.751642
C                11.459046   11.457731    1.805978
C                11.178729   13.395938    3.205156
C                11.951755   12.657649    2.320764
H                12.053954   10.879724    1.113258
H                12.932822   13.012294    2.029108
H                11.506068   14.333543    3.633961
C                 8.981471    8.720628    5.449337
C                 9.133010    8.963539    7.794044
C                 9.440945    8.224073    6.661553
H                 9.464489    8.628402    8.769294
H                10.008308    7.303690    6.693671
59
F 176
Fe                 7.571411   10.769139    3.508553
N                 8.353467    9.555478    2.192382
C                 7.662200    8.463330    1.808394
C                 8.206961    7.551295    0.907452
C                 9.482214    7.784735    0.405212
C                10.183227    8.917158    0.804089
C                 9.586258    9.796176    1.706207
H                11.174758    9.109051    0.418741
H                 9.927141    7.087986   -0.294463
H                 7.650986    6.675610    0.603040
F                 4.545667   10.309034    4.685059
F                 9.190995   13.524892    4.430414
F                 6.862591   11.223876    0.347995
F                 9.308907    8.046932    4.333904
N                 5.996399    9.329167    3.280033
N                 6.903946   11.970068    4.897502
N                 6.478041   12.189729    2.336768
N                 8.320613    9.814249    5.313919
N                 9.469213   11.740030    3.091139
C                 9.966288   12.862132    3.566518
C                10.218399   11.033180    2.202195
C                 6.325388    8.332108    2.416430
C                 5.443684    7.291625    2.149931
H                 5.709760    6.499847    1.463953
C                 4.199824    7.282759    2.782949
H                 3.497921    6.480868    2.589172
C                 3.861797    8.305242    3.659640
H                 2.911270    8.350184    4.173919
C                 4.814286    9.294989    3.855790
C                 6.169313   13.043818    4.542284
C                 5.917804   13.169213    3.094793
C                 6.292692   12.219562    1.034940
C                 5.565550   13.187567    0.357175
C                 4.996051   14.190961    1.130198
H                 4.416402   14.975180    0.658716
C                 5.169492   14.186516    2.515111
H                 4.724787   14.963283    3.121021
C                 5.704482   13.942135    5.500013
H                 5.118041   14.803352    5.211629
C                 6.007191   13.712307    6.837449
H                 5.656820   14.396800    7.600130
C                 6.760223   12.598719    7.192174
H                 6.997463   12.409724    8.229749
C                 7.199761   11.734971    6.190160
C                 8.001936   10.520778    6.432417
C                 8.412680   10.103615    7.692167
H                 8.158515   10.672169    8.575282
H                 5.460584   13.141336   -0.718399
C                11.475079   11.473014    1.805889
C                11.207560   13.389515    3.237862
C                11.971641   12.665682    2.333760
H                12.063313   10.906570    1.098066
H                12.949071   13.026091    2.036990
H                11.538788   14.320787    3.677344
C                 9.026525    8.712717    5.458014
C                 9.163711    8.932846    7.805788
C                 9.484601    8.207990    6.667286
H                 9.493483    8.590644    8.779159
H                10.060764    7.292900    6.693103
59
F 177
Fe                 7.591129   10.741421    3.544622
N                 8.339203    9.576914    2.165744
C                 7.629278    8.510127    1.745777
C                 8.120359    7.670991    0.748169
C                 9.361576    7.950301    0.187593
C                10.085834    9.051105    0.630922
C                 9.545008    9.854380    1.633625
H                11.052154    9.276352    0.202224
H                 9.762859    7.312555   -0.590353
H                 7.548567    6.816934    0.413127
F                 4.678959   10.133306    4.916390
F                 9.322928   13.355470    4.664247
F                 6.889518   11.149674    0.332249
F                 9.278786    8.057101    4.404561
N                 6.041729    9.269847    3.355850
N                 6.899158   11.982016    4.884451
N                 6.501672   12.145079    2.310004
N                 8.297903    9.836111    5.361069
N                 9.508682   11.690819    3.163195
C                10.048629   12.756954    3.714640
C                10.212988   11.043995    2.195128
C                 6.330360    8.327519    2.419468
C                 5.447316    7.289016    2.149304
H                 5.679882    6.541118    1.404464
C                 4.246882    7.222458    2.858186
H                 3.545099    6.420795    2.662976
C                 3.953554    8.184971    3.815205
H                 3.039750    8.181380    4.393933
C                 4.902793    9.178576    4.007249
C                 6.175787   13.050140    4.496353
C                 5.941169   13.144687    3.043220
C                 6.325401   12.156985    1.005890
C                 5.611480   13.119060    0.305041
C                 5.043127   14.140030    1.053634
H                 4.473532   14.920416    0.563914
C                 5.205943   14.157116    2.439656
H                 4.762577   14.947635    3.028288
C                 5.703561   13.971222    5.429546
H                 5.125547   14.829214    5.116052
C                 5.986641   13.768993    6.775645
H                 5.629653   14.472252    7.517924
C                 6.728027   12.658946    7.164842
H                 6.951201   12.489915    8.209051
C                 7.175202   11.772705    6.187227
C                 7.967327   10.560064    6.463692
C                 8.357991   10.154742    7.734014
H                 8.095098   10.734550    8.607447
H                 5.516394   13.053068   -0.770407
C                11.464905   11.491163    1.791971
C                11.288808   13.286738    3.385528
C                12.004536   12.627284    2.396737
H                12.019251   10.971660    1.023355
H                12.979119   12.992003    2.095894
H                11.656419   14.170051    3.890211
C                 8.992892    8.730996    5.523353
C                 9.099189    8.979891    7.869452
C                 9.431059    8.237598    6.744030
H                 9.413469    8.646377    8.850958
H                10.000075    7.318842    6.790571
59
F 178
Fe                 7.600232   10.750402    3.540452
N                 8.337668    9.575334    2.166048
C                 7.622253    8.511210    1.749922
C                 8.109771    7.665424    0.755961
C                 9.353131    7.935370    0.195529
C                10.083407    9.033713    0.635302
C                 9.545838    9.843821    1.634022
H                11.051583    9.251945    0.207023
H                 9.751419    7.292150   -0.579446
H                 7.533672    6.813208    0.423669
F                 4.678958   10.154861    4.918912
F                 9.329831   13.354920    4.650396
F                 6.932849   11.181983    0.325458
F                 9.342980    8.096558    4.393729
N                 6.039628    9.283507    3.359790
N                 6.893357   11.978031    4.884075
N                 6.513966   12.155868    2.307460
N                 8.320105    9.849025    5.355540
N                 9.515642   11.685945    3.155602
C                10.057944   12.751422    3.705730
C                10.219292   11.031796    2.192201
C                 6.322229    8.338259    2.424110
C                 5.432953    7.305130    2.154136
H                 5.661331    6.555532    1.409740
C                 4.231593    7.246288    2.862094
H                 3.524886    6.448976    2.666873
C                 3.944040    8.211261    3.818107
H                 3.029991    8.214151    4.396437
C                 4.899387    9.199091    4.010190
C                 6.159057   13.039578    4.498216
C                 5.934788   13.142343    3.043931
C                 6.349140   12.176148    1.001960
C                 5.628707   13.134495    0.302719
C                 5.040341   14.141617    1.054662
H                 4.464555   14.918321    0.566333
C                 5.191156   14.149690    2.442142
H                 4.732175   14.929361    3.033273
C                 5.666561   13.946751    5.434496
H                 5.080033   14.799608    5.122767
C                 5.940810   13.737469    6.781354
H                 5.567746   14.429663    7.526123
C                 6.694515   12.634890    7.168027
H                 6.911439   12.460849    8.212753
C                 7.162649   11.762972    6.187225
C                 7.971236   10.560494    6.460671
C                 8.361501   10.154012    7.730749
H                 8.083507   10.723863    8.606030
H                 5.543911   13.076271   -0.774038
C                11.474785   11.471539    1.791868
C                11.301732   13.273908    3.379169
C                12.017498   12.607121    2.394967
H                12.029227   10.946654    1.026940
H                12.994928   12.966095    2.096451
H                11.672372   14.157124    3.881800
C                 9.035672    8.756705    5.515054
C                 9.122898    8.991853    7.863366
C                 9.475675    8.263559    6.735197
H                 9.437273    8.657806    8.844661
H                10.062109    7.355692    6.779181
59
F 179
Fe                 7.604703   10.742690    3.549421
N                 8.330306    9.541108    2.192724
C                 7.612450    8.471167    1.797636
C                 8.110220    7.589582    0.840279
C                 9.365950    7.830400    0.294334
C                10.096645    8.938411    0.708654
C                 9.547599    9.785795    1.669184
H                11.073501    9.135753    0.289892
H                 9.772797    7.158043   -0.450907
H                 7.532746    6.731868    0.524982
F                 4.620620   10.237750    4.856240
F                 9.282344   13.416428    4.533524
F                 6.950863   11.237047    0.361514
F                 9.400339    8.082587    4.355072
N                 6.010006    9.304615    3.357910
N                 6.905827   11.937189    4.926017
N                 6.519287   12.169870    2.358442
N                 8.355190    9.807445    5.346752
N                 9.500623   11.682118    3.121156
C                10.028670   12.775546    3.628416
C                10.215671   10.992863    2.191436
C                 6.299084    8.331046    2.453426
C                 5.403004    7.301646    2.192294
H                 5.637929    6.529649    1.473328
C                 4.185807    7.276587    2.874663
H                 3.473430    6.482821    2.685770
C                 3.889473    8.272036    3.795778
H                 2.962262    8.303665    4.351870
C                 4.853063    9.253077    3.982093
C                 6.161461   13.001775    4.566599
C                 5.934018   13.135836    3.115821
C                 6.356733   12.214604    1.053666
C                 5.629861   13.181619    0.373832
C                 5.033441   14.168590    1.146895
H                 4.452261   14.950830    0.674033
C                 5.182960   14.149959    2.534423
H                 4.717816   14.913862    3.141270
C                 5.662613   13.882260    5.524278
H                 5.068610   14.737257    5.232974
C                 5.940892   13.643069    6.865340
H                 5.562833   14.313473    7.627310
C                 6.705636   12.538719    7.224355
H                 6.925394   12.342237    8.264480
C                 7.181056   11.694601    6.222464
C                 8.002451   10.493890    6.467160
C                 8.400803   10.068725    7.728297
H                 8.119156   10.619813    8.614221
H                 5.545900   13.146069   -0.703987
C                11.473175   11.422260    1.786077
C                11.273028   13.290588    3.292991
C                12.003472   12.585060    2.346967
H                12.037310   10.869937    1.048029
H                12.982172   12.936690    2.043912
H                11.632969   14.197940    3.759095
C                 9.084823    8.721151    5.486203
C                 9.175820    8.913266    7.838513
C                 9.533838    8.210939    6.696283
H                 9.496552    8.565130    8.812809
H                10.131293    7.309585    6.721179
59
F 180
Fe                 7.599881   10.747446    3.542193
N                 8.311870    9.545124    2.179228
C                 7.584189    8.483891    1.779194
C                 8.064290    7.615185    0.801121
C                 9.312547    7.859722    0.239917
C                10.055211    8.956687    0.662354
C                 9.524507    9.790385    1.644840
H                11.027161    9.155939    0.233154
H                 9.704894    7.198036   -0.522450
H                 7.478887    6.764481    0.481513
F                 4.648654   10.205935    4.918008
F                 9.328595   13.354625    4.595511
F                 6.972401   11.232293    0.337869
F                 9.406138    8.112706    4.368412
N                 6.008432    9.299059    3.376427
N                 6.887916   11.949729    4.905111
N                 6.519430   12.165861    2.330752
N                 8.345852    9.833795    5.348358
N                 9.510167   11.658346    3.133275
C                10.057985   12.729817    3.665662
C                10.209566   10.980674    2.183445
C                 6.280745    8.337915    2.453442
C                 5.379310    7.312958    2.193302
H                 5.600650    6.551541    1.458924
C                 4.174748    7.277908    2.897324
H                 3.458531    6.487326    2.709611
C                 3.896710    8.258743    3.839423
H                 2.980793    8.281515    4.414328
C                 4.864023    9.236780    4.022489
C                 6.138615   13.006362    4.533526
C                 5.920417   13.130406    3.080007
C                 6.365477   12.205565    1.024483
C                 5.634958   13.163939    0.336124
C                 5.024332   14.148159    1.101005
H                 4.439484   14.923529    0.621404
C                 5.164672   14.135558    2.489592
H                 4.688679   14.897562    3.090298
C                 5.626010   13.888772    5.482327
H                 5.027650   14.737486    5.181830
C                 5.896206   13.660111    6.826914
H                 5.507199   14.332371    7.581709
C                 6.666991   12.564180    7.198414
H                 6.881039   12.375579    8.241217
C                 7.155921   11.717764    6.205192
C                 7.984433   10.525167    6.462458
C                 8.381733   10.110924    7.727737
H                 8.093265   10.665681    8.609229
H                 5.559386   13.123565   -0.742139
C                11.469949   11.402724    1.779200
C                11.306849   13.235854    3.333548
C                12.019874   12.544493    2.363900
H                12.022006   10.859793    1.025182
H                13.001163   12.890012    2.062184
H                11.683754   14.125261    3.820353
C                 9.083155    8.754115    5.496077
C                 9.164869    8.961929    7.847328
C                 9.532082    8.254829    6.710605
H                 9.485171    8.622274    8.824765
H                10.136365    7.358277    6.743499
59
Cl 140
Fe                -0.603012   -0.143281   -0.271756
N                -0.275011   -0.071982    1.845835
C                 0.895941    0.260292    2.409123
C                 1.024328    0.435721    3.788031
C                -0.090732    0.251459    4.594749
C                -1.307667   -0.071390    4.006215
C                -1.369749   -0.209874    2.621492
H                -2.191618   -0.187782    4.616775
H                -0.016960    0.366299    5.669366
H                 1.986721    0.689456    4.212421
Cl                -1.842998    2.727441    1.576438
Cl                -3.444922   -0.539584   -1.914438
Cl                -1.264474   -3.242742    1.378772
Cl                 3.360090   -1.539147   -1.568984
N                -2.547308   -0.393930    0.546995
C                 2.061261    0.433979    1.512893
N                -0.129655    1.941574   -0.282237
N                 0.389513    0.028616   -1.948223
C                -3.638949   -0.599499   -0.178363
C                 0.846928    2.211450   -1.202878
N                -0.605467   -2.130033   -0.933318
C                -4.892563   -0.858861    0.364522
H                -5.749494   -1.017386   -0.275489
C                -2.638244   -0.444228    1.897711
N                 2.153828   -0.426478    0.482507
C                 1.008517    1.181856   -2.238237
C                -0.437020    2.916886    0.573027
C                -0.243219   -2.218762   -2.252412
C                -4.987197   -0.905339    1.749434
H                -5.941326   -1.107054    2.220987
C                 0.370077   -1.002716   -2.806269
C                 1.594315    3.377573   -1.179310
H                 2.378868    3.535131   -1.906246
C                 1.628873    0.297429   -4.370994
H                 2.116132    0.405405   -5.332106
C                 4.077665    1.549296    0.862442
H                 4.814995    2.332212    0.993666
C                 2.999850    1.439070    1.738305
H                 2.876812    2.131378    2.560702
C                -0.380636   -3.387164   -2.983659
H                -0.096855   -3.415811   -4.026128
C                -1.003227   -3.254920   -0.338244
C                 0.969621   -0.887555   -4.058568
H                 0.950594   -1.705965   -4.764395
C                 1.669427    1.343970   -3.452240
H                 2.175474    2.269366   -3.690348
C                 3.208760   -0.328785   -0.300248
C                -1.176788   -4.468959   -1.004079
H                -1.522022   -5.337193   -0.459981
C                -3.851092   -0.697327    2.527341
H                -3.918440   -0.744875    3.604563
C                -0.881053   -4.524403   -2.355265
H                -1.010091   -5.447562   -2.906677
C                 4.204774    0.639377   -0.179911
H                 5.037320    0.671499   -0.869624
C                 0.270728    4.115250    0.672788
H                -0.015794    4.851208    1.411224
C                 1.322359    4.331639   -0.202477
H                 1.903382    5.243709   -0.145176
59
Cl 141
Fe                -0.589852   -0.141465   -0.265514
N                -0.275083   -0.072389    1.850026
C                 0.893984    0.260302    2.416976
C                 1.018265    0.432511    3.796678
C                -0.098988    0.245082    4.599646
C                -1.314065   -0.077602    4.007008
C                -1.372079   -0.213131    2.621917
H                -2.199630   -0.196451    4.614783
H                -0.028332    0.357420    5.674734
H                 1.979053    0.686137    4.224733
Cl                -1.818795    2.729958    1.589489
Cl                -3.426532   -0.539888   -1.922481
Cl                -1.234462   -3.240865    1.391406
Cl                 3.351436   -1.514670   -1.575890
N                -2.541149   -0.396130    0.543085
C                 2.060326    0.437450    1.522904
N                -0.117913    1.942184   -0.279924
N                 0.382937    0.030310   -1.952979
C                -3.629131   -0.602121   -0.187251
C                 0.850300    2.211981   -1.209415
N                -0.596416   -2.129412   -0.926899
C                -4.884871   -0.863362    0.349824
H                -5.738922   -1.022242   -0.293954
C                -2.637666   -0.447803    1.893197
N                 2.148504   -0.413587    0.484117
C                 1.001861    1.182668   -2.246819
C                -0.419499    2.918286    0.576527
C                -0.248465   -2.218081   -2.249785
C                -4.985393   -0.911101    1.734376
H                -5.941380   -1.114145    2.201583
C                 0.358696   -1.001882   -2.809725
C                 1.597957    3.378004   -1.192098
H                 2.376295    3.535735   -1.925634
C                 1.607518    0.297061   -4.383343
H                 2.088740    0.404384   -5.347565
C                 4.081169    1.549956    0.881468
H                 4.821769    2.328628    1.019304
C                 3.003161    1.436537    1.756725
H                 2.883435    2.122125    2.585196
C                -0.393619   -3.386415   -2.979697
H                -0.121275   -3.414768   -4.025241
C                -0.988698   -3.254062   -0.328002
C                 0.950411   -0.887764   -4.065857
H                 0.927382   -1.707002   -4.770616
C                 1.654797    1.343906   -3.465201
H                 2.160565    2.268542   -3.706790
C                 3.204256   -0.314247   -0.297554
C                -1.168963   -4.468214   -0.991855
H                -1.508741   -5.336383   -0.444226
C                -3.852949   -0.702646    2.517547
H                -3.924874   -0.751064    3.594454
C                -0.887117   -4.523738   -2.346035
H                -1.021882   -5.446920   -2.896045
C                 4.204476    0.648429   -0.168567
H                 5.037271    0.682755   -0.857865
C                 0.288773    4.116847    0.669896
H                 0.007664    4.853488    1.409718
C                 1.333875    4.332400   -0.213339
H                 1.915441    5.244418   -0.161105
59
Cl 142
Fe                -0.576771   -0.139641   -0.259111
N                -0.274870   -0.073003    1.854320
C                 0.892412    0.259757    2.424834
C                 1.012768    0.428610    3.805311
C                -0.106633    0.238143    4.604603
C                -1.319954   -0.084189    4.007975
C                -1.374051   -0.216602    2.622534
H                -2.207088   -0.205479    4.613020
H                -0.038968    0.347885    5.680149
H                 1.972027    0.681876    4.236975
Cl                -1.795892    2.732070    1.602775
Cl                -3.407128   -0.537022   -1.930219
Cl                -1.204416   -3.239076    1.403807
Cl                 3.342080   -1.492934   -1.582140
N                -2.534597   -0.397808    0.539476
C                 2.059671    0.439817    1.532704
N                -0.107479    1.943005   -0.277607
N                 0.375906    0.032291   -1.957526
C                -3.618949   -0.602940   -0.196057
C                 0.852091    2.213142   -1.215979
N                -0.587010   -2.128809   -0.920413
C                -4.877013   -0.865451    0.334921
H                -5.728260   -1.023638   -0.312749
C                -2.636788   -0.451228    1.888904
N                 2.142928   -0.402024    0.485802
C                 0.994390    1.183984   -2.255111
C                -0.403773    2.919894    0.579845
C                -0.252965   -2.217421   -2.246834
C                -4.983508   -0.915153    1.719070
H                -5.941513   -1.119093    2.181740
C                 0.347740   -1.000924   -2.812771
C                 1.599165    3.379594   -1.205259
H                 2.371077    3.537848   -1.945428
C                 1.586719    0.297049   -4.394865
H                 2.062344    0.403722   -5.361933
C                 4.085269    1.548391    0.899574
H                 4.829485    2.322464    1.043646
C                 3.007199    1.432437    1.774468
H                 2.891186    2.111474    2.608825
C                -0.405166   -3.385809   -2.975277
H                -0.143931   -3.413851   -4.023679
C                -0.973582   -3.253316   -0.317787
C                 0.932118   -0.887823   -4.072440
H                 0.905828   -1.708052   -4.775946
C                 1.639837    1.344385   -3.477552
H                 2.145086    2.268393   -3.722562
C                 3.199452   -0.301784   -0.294939
C                -1.159876   -4.467703   -0.979550
H                -1.494033   -5.335886   -0.428489
C                -3.854696   -0.707343    2.507732
H                -3.931353   -0.756953    3.584278
C                -0.891479   -4.523339   -2.336488
H                -1.031427   -5.446647   -2.884995
C                 4.204228    0.654983   -0.157845
H                 5.037193    0.690942   -0.846847
C                 0.304173    4.119147    0.666459
H                 0.028074    4.856437    1.407509
C                 1.342425    4.334389   -0.224857
H                 1.923870    5.246768   -0.177961
59
Cl 143
Fe                -0.560979   -0.128536   -0.252078
N                -0.267201   -0.069295    1.860463
C                 0.900624    0.248692    2.437993
C                 1.016269    0.403923    3.820972
C                -0.107788    0.217302    4.614060
C                -1.320913   -0.092234    4.010199
C                -1.369947   -0.214508    2.623901
H                -2.210934   -0.213779    4.610923
H                -0.043326    0.317736    5.690710
H                 1.975898    0.641953    4.260238
Cl                -1.787893    2.732904    1.617880
Cl                -3.380314   -0.520461   -1.937451
Cl                -1.165755   -3.227867    1.420517
Cl                 3.318769   -1.485050   -1.596558
N                -2.522575   -0.390158    0.536508
C                 2.075794    0.416635    1.554297
N                -0.112593    1.956507   -0.281803
N                 0.368342    0.045469   -1.962938
C                -3.603367   -0.591329   -0.204831
C                 0.825712    2.237321   -1.239065
N                -0.569813   -2.119594   -0.910476
C                -4.864508   -0.852335    0.319300
H                -5.713145   -1.007357   -0.332563
C                -2.630506   -0.445346    1.885024
N                 2.135386   -0.398296    0.484291
C                 0.974406    1.201173   -2.270727
C                -0.420607    2.938978    0.565490
C                -0.248234   -2.209311   -2.239801
C                -4.977288   -0.904558    1.702996
H                -5.937865   -1.107376    2.160810
C                 0.340068   -0.990983   -2.814300
C                 1.540243    3.424125   -1.258621
H                 2.294370    3.592936   -2.014573
C                 1.558406    0.308490   -4.410791
H                 2.026792    0.414278   -5.381490
C                 4.148730    1.462634    0.967436
H                 4.921435    2.202389    1.139274
C                 3.059554    1.364222    1.830409
H                 2.963249    2.024237    2.682281
C                -0.401956   -3.379734   -2.964812
H                -0.151132   -3.408294   -4.015734
C                -0.946807   -3.244550   -0.302773
C                 0.913803   -0.879166   -4.078890
H                 0.887621   -1.702391   -4.778870
C                 1.610099    1.360237   -3.498657
H                 2.106932    2.286387   -3.752244
C                 3.203029   -0.319138   -0.283927
C                -1.133204   -4.461187   -0.960368
H                -1.458792   -5.329684   -0.404692
C                -3.851923   -0.700452    2.497633
H                -3.934239   -0.751749    3.573671
C                -0.876634   -4.518402   -2.319522
H                -1.017255   -5.443407   -2.864997
C                 4.242746    0.593722   -0.112546
H                 5.083570    0.614298   -0.792582
C                 0.254015    4.159274    0.620126
H                -0.031860    4.901091    1.352911
C                 1.271250    4.388818   -0.291282
H                 1.825812    5.318757   -0.270310
59
Cl 144
Fe                -0.547411   -0.125713   -0.245886
N                -0.265520   -0.069620    1.864627
C                 0.900553    0.246900    2.446358
C                 1.011936    0.397001    3.830341
C                -0.114442    0.207278    4.619302
C                -1.325779   -0.100621    4.010849
C                -1.370608   -0.218242    2.624140
H                -2.217513   -0.224921    4.608496
H                -0.053104    0.303865    5.696483
H                 1.970041    0.633306    4.273757
Cl                -1.765228    2.734685    1.632130
Cl                -3.361314   -0.507119   -1.945224
Cl                -1.135897   -3.225243    1.433065
Cl                 3.310536   -1.459646   -1.604551
N                -2.515243   -0.388948    0.532595
C                 2.077628    0.416931    1.565818
N                -0.104819    1.958683   -0.281325
N                 0.361174    0.047802   -1.967754
C                -3.592852   -0.586469   -0.213928
C                 0.822336    2.241047   -1.249091
N                -0.559677   -2.118607   -0.903575
C                -4.856254   -0.848863    0.303974
H                -5.702465   -1.000939   -0.351737
C                -2.628457   -0.447966    1.880288
N                 2.130957   -0.384943    0.485368
C                 0.963709    1.203918   -2.281054
C                -0.408396    2.942156    0.566518
C                -0.251239   -2.208869   -2.235932
C                -4.974467   -0.906108    1.687131
H                -5.936968   -1.110209    2.140318
C                 0.329574   -0.990191   -2.816971
C                 1.532126    3.430501   -1.278251
H                 2.277557    3.601014   -2.042379
C                 1.534517    0.308931   -4.423809
H                 1.996326    0.414014   -5.397734
C                 4.160874    1.450967    0.994281
H                 4.940067    2.181455    1.176155
C                 3.069369    1.352344    1.854260
H                 2.977971    2.003105    2.713713
C                -0.410815   -3.379847   -2.958885
H                -0.170618   -3.408487   -4.012295
C                -0.930614   -3.243400   -0.292020
C                 0.894844   -0.879569   -4.085475
H                 0.866177   -1.704336   -4.783545
C                 1.590420    1.362214   -3.513710
H                 2.084346    2.288556   -3.772133
C                 3.201114   -0.307194   -0.279752
C                -1.121735   -4.460753   -0.946931
H                -1.441394   -5.329167   -0.387688
C                -3.852418   -0.704862    2.487234
H                -3.939217   -0.759347    3.562780
C                -0.877753   -4.518701   -2.308393
H                -1.022512   -5.444225   -2.851908
C                 4.249024    0.593693   -0.095386
H                 5.091597    0.613938   -0.773256
C                 0.262261    4.165005    0.611799
H                -0.019238    4.907463    1.345622
C                 1.269602    4.396143   -0.310052
H                 1.820898    5.328165   -0.296727
59
Cl 145
Fe                -0.533873   -0.123109   -0.239874
N                -0.263988   -0.070334    1.868400
C                 0.900229    0.245087    2.454331
C                 1.007269    0.390086    3.839273
C                -0.121341    0.196810    4.624088
C                -1.330778   -0.109805    4.011038
C                -1.371377   -0.222663    2.623935
H                -2.224208   -0.237067    4.605557
H                -0.063165    0.289587    5.701775
H                 1.963716    0.625170    4.286797
Cl                -1.741704    2.736406    1.646693
Cl                -3.343994   -0.486382   -1.953272
Cl                -1.107342   -3.222755    1.445664
Cl                 3.303446   -1.432174   -1.612859
N                -2.508320   -0.386378    0.528274
C                 2.079112    0.417916    1.576941
N                -0.097296    1.960470   -0.281146
N                 0.354058    0.049342   -1.972387
C                -3.583065   -0.578355   -0.223398
C                 0.818447    2.244242   -1.259432
N                -0.549878   -2.118096   -0.896452
C                -4.848576   -0.842786    0.288241
H                -5.692626   -0.990463   -0.371262
C                -2.626530   -0.450936    1.875059
N                 2.126815   -0.370636    0.486160
C                 0.952230    1.206139   -2.291684
C                -0.395269    2.944582    0.568069
C                -0.253914   -2.209279   -2.231550
C                -4.971776   -0.907561    1.670745
H                -5.936055   -1.113673    2.119228
C                 0.319176   -0.990302   -2.819286
C                 1.524418    3.435712   -1.297549
H                 2.260964    3.607751   -2.069887
C                 1.509405    0.308742   -4.437087
H                 1.964121    0.413150   -5.414419
C                 4.171863    1.441165    1.020588
H                 4.956986    2.162687    1.212453
C                 3.078113    1.341593    1.877582
H                 2.991258    1.982738    2.744661
C                -0.418450   -3.381145   -2.952078
H                -0.188390   -3.410128   -4.007746
C                -0.914598   -3.242719   -0.280954
C                 0.875546   -0.880876   -4.091833
H                 0.844588   -1.707317   -4.787823
C                 1.569197    1.363823   -3.529327
H                 2.059394    2.290648   -3.792986
C                 3.199347   -0.293502   -0.275973
C                -1.109406   -4.461125   -0.932813
H                -1.422921   -5.329408   -0.369897
C                -3.852850   -0.710452    2.476287
H                -3.943811   -0.769692    3.551257
C                -0.877278   -4.520205   -2.296311
H                -1.025322   -5.446538   -2.837566
C                 4.254693    0.595918   -0.078773
H                 5.098901    0.616448   -0.754590
C                 0.272754    4.169116    0.604994
H                -0.003202    4.911831    1.340653
C                 1.269918    4.401600   -0.327446
H                 1.818910    5.335057   -0.321040
59
Cl 146
Fe                -0.519990   -0.120568   -0.233656
N                -0.259835   -0.073467    1.872050
C                 0.902466    0.238277    2.463513
C                 1.004418    0.373806    3.850011
C                -0.126768    0.175471    4.629596
C                -1.334279   -0.127227    4.010546
C                -1.370038   -0.231145    2.622845
H                -2.229815   -0.258498    4.601063
H                -0.072077    0.261273    5.708041
H                 1.959039    0.605553    4.302980
Cl                -1.715251    2.735829    1.666361
Cl                -3.325048   -0.429163   -1.963010
Cl                -1.078309   -3.219838    1.461873
Cl                 3.299450   -1.394271   -1.626310
N                -2.500054   -0.376100    0.522837
C                 2.084319    0.415265    1.591008
N                -0.093198    1.962505   -0.282631
N                 0.345752    0.049662   -1.977004
C                -3.572693   -0.550936   -0.235537
C                 0.805669    2.249829   -1.275584
N                -0.539245   -2.118590   -0.886488
C                -4.841090   -0.816446    0.268067
H                -5.683957   -0.950679   -0.395813
C                -2.623009   -0.453532    1.868121
N                 2.125347   -0.353534    0.485610
C                 0.933955    1.208936   -2.305950
C                -0.385451    2.947420    0.567875
C                -0.254222   -2.212306   -2.223837
C                -4.968810   -0.899639    1.649417
H                -5.935429   -1.108031    2.091779
C                 0.308386   -0.992799   -2.820195
C                 1.502112    3.446381   -1.327878
H                 2.225339    3.621853   -2.111915
C                 1.476190    0.307200   -4.453477
H                 1.921298    0.410724   -5.435320
C                 4.191968    1.421698    1.059556
H                 4.985712    2.129302    1.267177
C                 3.093781    1.321060    1.910659
H                 3.012676    1.947726    2.788759
C                -0.419534   -3.386848   -2.940071
H                -0.198747   -3.417320   -3.997666
C                -0.895014   -3.243327   -0.265767
C                 0.853056   -0.885026   -4.097920
H                 0.821037   -1.714285   -4.790481
C                 1.537538    1.366031   -3.550292
H                 2.019420    2.294783   -3.822220
C                 3.201853   -0.276810   -0.271226
C                -1.088518   -4.464605   -0.912589
H                -1.393419   -5.332755   -0.344754
C                -3.852483   -0.716002    2.461834
H                -3.947920   -0.786865    3.535746
C                -0.866721   -4.526559   -2.277645
H                -1.014151   -5.455190   -2.815117
C                 4.267989    0.594962   -0.054153
H                 5.115191    0.615881   -0.726197
C                 0.275007    4.176308    0.591647
H                 0.004995    4.919191    1.329336
C                 1.256153    4.413031   -0.356441
H                 1.798532    5.350364   -0.361118
59
Cl 147
Fe                -0.503392   -0.123427   -0.224663
N                -0.254573   -0.085736    1.877104
C                 0.905684    0.221851    2.474312
C                 1.003542    0.344046    3.862379
C                -0.129777    0.136951    4.636545
C                -1.335858   -0.159575    4.011156
C                -1.367678   -0.249986    2.622652
H                -2.233391   -0.295903    4.597584
H                -0.078151    0.212335    5.715919
H                 1.956429    0.573125    4.320335
Cl                -1.678532    2.729969    1.692030
Cl                -3.304239   -0.336941   -1.972053
Cl                -1.054884   -3.223458    1.479764
Cl                 3.306406   -1.350962   -1.637456
N                -2.491016   -0.360379    0.517910
C                 2.087640    0.411901    1.604729
N                -0.081658    1.957761   -0.279486
N                 0.342063    0.042759   -1.977475
C                -3.562222   -0.503545   -0.248550
C                 0.800480    2.247352   -1.287038
N                -0.529740   -2.124916   -0.873622
C                -4.835101   -0.765935    0.245038
H                -5.677826   -0.875057   -0.423605
C                -2.619167   -0.459030    1.860876
N                 2.129287   -0.341272    0.488422
C                 0.921354    1.203850   -2.315897
C                -0.367616    2.944273    0.571568
C                -0.253907   -2.221428   -2.212834
C                -4.967659   -0.879129    1.624151
H                -5.937840   -1.087771    2.058550
C                 0.300459   -1.002220   -2.817177
C                 1.487831    3.448378   -1.354198
H                 2.197864    3.626017   -2.149687
C                 1.446004    0.297874   -4.466092
H                 1.880634    0.400354   -5.452728
C                 4.190276    1.433746    1.083139
H                 4.981407    2.141936    1.298614
C                 3.094499    1.316527    1.935283
H                 3.012807    1.930607    2.822170
C                -0.419879   -3.398487   -2.925092
H                -0.207072   -3.430559   -3.984254
C                -0.877880   -3.249812   -0.248443
C                 0.832902   -0.896390   -4.100216
H                 0.798458   -1.728094   -4.789681
C                 1.510541    1.360125   -3.567240
H                 1.984548    2.290392   -3.847538
C                 3.204673   -0.250766   -0.268764
C                -1.069603   -4.473814   -0.890602
H                -1.366840   -5.341688   -0.318291
C                -3.853204   -0.722199    2.444926
H                -3.953638   -0.812357    3.517010
C                -0.856596   -4.538700   -2.256838
H                -1.003070   -5.469504   -2.790800
C                 4.267388    0.622666   -0.041875
H                 5.113017    0.656340   -0.715390
C                 0.284570    4.177797    0.580251
H                 0.020387    4.921832    1.318882
C                 1.249566    4.417492   -0.383363
H                 1.784865    5.358744   -0.400308
59
Cl 148
Fe                -0.488462   -0.121281   -0.218365
N                -0.254018   -0.086728    1.880094
C                 0.904711    0.219106    2.481263
C                 0.998687    0.336412    3.869955
C                -0.136947    0.126828    4.640060
C                -1.341417   -0.167393    4.010346
C                -1.369442   -0.253497    2.621532
H                -2.240554   -0.305624    4.593869
H                -0.088321    0.198531    5.719821
H                 1.950184    0.563805    4.331573
Cl                -1.654429    2.732489    1.704987
Cl                -3.291744   -0.325737   -1.979975
Cl                -1.027547   -3.222025    1.491356
Cl                 3.301565   -1.327451   -1.642858
N                -2.485632   -0.358282    0.512698
C                 2.087890    0.412310    1.614206
N                -0.072479    1.959333   -0.278521
N                 0.337873    0.043597   -1.979921
C                -3.554318   -0.498535   -0.257498
C                 0.800004    2.249325   -1.294403
N                -0.518948   -2.124931   -0.866319
C                -4.828868   -0.762421    0.231212
H                -5.669579   -0.869016   -0.440374
C                -2.618232   -0.461053    1.854894
N                 2.125894   -0.330188    0.490344
C                 0.913019    1.205197   -2.323748
C                -0.352477    2.946379    0.573987
C                -0.255148   -2.221923   -2.207863
C                -4.965820   -0.880638    1.609483
H                -5.937372   -1.090881    2.040041
C                 0.292591   -1.002623   -2.817757
C                 1.485580    3.450923   -1.368273
H                 2.188258    3.628983   -2.170167
C                 1.423478    0.297593   -4.476694
H                 1.850677    0.399675   -5.466615
C                 4.194280    1.430669    1.101176
H                 4.988194    2.133802    1.322875
C                 3.098479    1.309621    1.952751
H                 3.019861    1.915579    2.845463
C                -0.427247   -3.399216   -2.918409
H                -0.224388   -3.431299   -3.979530
C                -0.862418   -3.249504   -0.238128
C                 0.816067   -0.897641   -4.104570
H                 0.778937   -1.730613   -4.792364
C                 1.492213    1.361212   -3.579749
H                 1.962324    2.292028   -3.864734
C                 3.202092   -0.237855   -0.265783
C                -1.059195   -4.473863   -0.878060
H                -1.351696   -5.341500   -0.302952
C                -3.854024   -0.726446    2.434363
H                -3.957770   -0.820208    3.505842
C                -0.857644   -4.539343   -2.246030
H                -1.008568   -5.470361   -2.778384
C                 4.268129    0.629397   -0.030975
H                 5.113917    0.665597   -0.704155
C                 0.298627    4.180501    0.576202
H                 0.040097    4.924850    1.316514
C                 1.255135    4.420310   -0.395778
H                 1.789509    5.361980   -0.417909
59
Cl 149
Fe                -0.473502   -0.118465   -0.212263
N                -0.253886   -0.086685    1.882919
C                 0.903453    0.217389    2.487833
C                 0.993596    0.330844    3.877019
C                -0.144396    0.119788    4.643244
C                -1.347262   -0.172448    4.009470
C                -1.371536   -0.255368    2.620414
H                -2.247965   -0.312056    4.590237
H                -0.098752    0.188681    5.723315
H                 1.943781    0.556500    4.342116
Cl                -1.631165    2.735921    1.717377
Cl                -3.280138   -0.323739   -1.987706
Cl                -1.000282   -3.220122    1.501901
Cl                 3.295441   -1.307897   -1.647107
N                -2.480502   -0.357872    0.507592
C                 2.088100    0.412135    1.623297
N                -0.063588    1.962090   -0.277574
N                 0.333890    0.045615   -1.982158
C                -3.546611   -0.498261   -0.265851
C                 0.799486    2.252516   -1.301361
N                -0.507876   -2.124132   -0.859657
C                -4.822570   -0.763838    0.218563
H                -5.661088   -0.870298   -0.455790
C                -2.617496   -0.462655    1.849203
N                 2.121863   -0.320332    0.492425
C                 0.905166    1.207684   -2.331009
C                -0.338032    2.949650    0.576220
C                -0.256044   -2.221251   -2.203391
C                -4.963868   -0.884109    1.596183
H                -5.936585   -1.095828    2.023385
C                 0.285309   -1.001761   -2.818292
C                 1.482815    3.454933   -1.381966
H                 2.178242    3.633530   -2.190032
C                 1.402450    0.298570   -4.486451
H                 1.822740    0.400288   -5.479366
C                 4.199577    1.424034    1.118591
H                 4.997083    2.121164    1.346262
C                 3.103402    1.301024    1.969389
H                 3.028438    1.899382    2.867509
C                -0.434705   -3.398476   -2.912555
H                -0.241709   -3.430356   -3.975529
C                -0.847267   -3.248356   -0.228819
C                 0.800377   -0.897541   -4.108570
H                 0.760781   -1.731709   -4.794778
C                 1.475063    1.363428   -3.591264
H                 1.941543    2.294735   -3.880562
C                 3.199159   -0.227978   -0.262462
C                -1.049775   -4.472735   -0.866896
H                -1.338121   -5.340152   -0.289359
C                -3.854773   -0.730119    2.424691
H                -3.961653   -0.825561    3.495725
C                -0.859542   -4.538462   -2.236513
H                -1.015419   -5.469423   -2.767545
C                 4.269503    0.631836   -0.020083
H                 5.115691    0.669058   -0.692698
C                 0.311661    4.184511    0.572097
H                 0.058471    4.929149    1.313964
C                 1.259725    4.424627   -0.408011
H                 1.792874    5.366860   -0.435281
59
Cl 150
Fe                -0.458006   -0.114943   -0.206031
N                -0.253101   -0.086418    1.885962
C                 0.903046    0.214617    2.494881
C                 0.989303    0.323536    3.884616
C                -0.151247    0.111809    4.646803
C                -1.352617   -0.177357    4.008766
C                -1.373063   -0.256717    2.619461
H                -2.254991   -0.317985    4.586667
H                -0.108615    0.177486    5.727193
H                 1.938319    0.546294    4.353399
Cl                -1.607715    2.739660    1.730233
Cl                -3.268012   -0.324818   -1.995263
Cl                -0.973043   -3.217918    1.512124
Cl                 3.289433   -1.288973   -1.651459
N                -2.474747   -0.357772    0.502676
C                 2.089681    0.409859    1.633362
N                -0.055095    1.966165   -0.276943
N                 0.330365    0.048527   -1.984053
C                -3.538287   -0.499034   -0.273869
C                 0.797544    2.257473   -1.309209
N                -0.496236   -2.122761   -0.852976
C                -4.815694   -0.765723    0.206417
H                -5.651965   -0.872596   -0.470663
C                -2.616204   -0.463596    1.843756
N                 2.118418   -0.311234    0.494738
C                 0.897312    1.211183   -2.338211
C                -0.325477    2.954742    0.577044
C                -0.256217   -2.219852   -2.198731
C                -4.961432   -0.886747    1.583458
H                -5.935348   -1.099383    2.007471
C                 0.278915   -1.000176   -2.818359
C                 1.475613    3.462241   -1.398683
H                 2.162836    3.641884   -2.213492
C                 1.382488    0.300000   -4.495648
H                 1.796192    0.401166   -5.491383
C                 4.208389    1.411731    1.139071
H                 5.010714    2.100904    1.373911
C                 3.111263    1.287769    1.988468
H                 3.040792    1.877430    2.892661
C                -0.441876   -3.396797   -2.906714
H                -0.258623   -3.428390   -3.971423
C                -0.832196   -3.246575   -0.219768
C                 0.785840   -0.896937   -4.111939
H                 0.744066   -1.732452   -4.796373
C                 1.458325    1.366343   -3.602519
H                 1.920963    2.298143   -3.896303
C                 3.197348   -0.220040   -0.258305
C                -1.041078   -4.470711   -0.856211
H                -1.325888   -5.337849   -0.276502
C                -3.855020   -0.732484    2.415440
H                -3.965100   -0.828778    3.486080
C                -0.861949   -4.536514   -2.227369
H                -1.023258   -5.467205   -2.757257
C                 4.273432    0.629966   -0.006974
H                 5.120414    0.667348   -0.678577
C                 0.319567    4.192007    0.564227
H                 0.070344    4.937425    1.306657
C                 1.257733    4.433399   -0.424995
H                 1.787014    5.377585   -0.459302
59
Cl 151
Fe                -0.442644   -0.111664   -0.199912
N                -0.252512   -0.085750    1.888759
C                 0.902345    0.213197    2.501426
C                 0.984707    0.318660    3.891587
C                -0.158258    0.106229    4.649937
C                -1.357977   -0.180976    4.007922
C                -1.374630   -0.257724    2.618425
H                -2.261909   -0.322702    4.583091
H                -0.118631    0.169504    5.730580
H                 1.932435    0.539339    4.363853
Cl                -1.585042    2.743599    1.742528
Cl                -3.256279   -0.328987   -2.002658
Cl                -0.945754   -3.216155    1.521475
Cl                 3.283248   -1.271726   -1.654838
N                -2.469028   -0.358999    0.497836
C                 2.090887    0.408609    1.642736
N                -0.046866    1.970270   -0.276162
N                 0.326521    0.051573   -1.985833
C                -3.530030   -0.501947   -0.281609
C                 0.795979    2.262187   -1.316246
N                -0.484691   -2.121565   -0.846880
C                -4.808765   -0.769846    0.194789
H                -5.642777   -0.877782   -0.484913
C                -2.614876   -0.465100    1.838443
N                 2.114921   -0.302249    0.497244
C                 0.889645    1.214687   -2.344827
C                -0.313006    2.959690    0.578228
C                -0.256633   -2.218291   -2.194569
C                -4.958836   -0.890793    1.571311
H                -5.933858   -1.104334    1.992327
C                 0.272501   -0.998351   -2.818483
C                 1.469712    3.468773   -1.413635
H                 2.149342    3.649202   -2.234600
C                 1.363338    0.301723   -4.504175
H                 1.770862    0.402414   -5.502504
C                 4.216706    1.399992    1.157934
H                 5.023720    2.081402    1.399254
C                 3.118390    1.276127    2.005797
H                 3.052125    1.858059    2.915280
C                -0.449763   -3.394692   -2.901614
H                -0.276326   -3.425782   -3.967986
C                -0.817594   -3.244970   -0.211557
C                 0.771793   -0.895976   -4.115096
H                 0.728015   -1.732751   -4.797862
C                 1.442291    1.369352   -3.612872
H                 1.901429    2.301583   -3.910708
C                 3.195467   -0.212856   -0.254039
C                -1.033500   -4.468567   -0.846621
H                -1.315137   -5.335460   -0.264996
C                -3.855100   -0.735412    2.406575
H                -3.968281   -0.831874    3.476881
C                -0.865574   -4.534118   -2.219273
H                -1.032786   -5.464310   -2.748215
C                 4.277180    0.627485    0.005480
H                 5.125085    0.664302   -0.664985
C                 0.328219    4.198856    0.557637
H                 0.083103    4.944962    1.300744
C                 1.257247    4.441106   -0.439917
H                 1.783422    5.386785   -0.480456
59
Cl 152
Fe                -0.427386   -0.108743   -0.193702
N                -0.252042   -0.084783    1.891289
C                 0.901466    0.213118    2.507332
C                 0.979908    0.316648    3.897769
C                -0.165342    0.103654    4.652536
C                -1.363254   -0.182975    4.006922
C                -1.376170   -0.258367    2.617310
H                -2.268634   -0.325760    4.579530
H                -0.128718    0.165680    5.733353
H                 1.926227    0.536211    4.373281
Cl                -1.564132    2.747483    1.754503
Cl                -3.244954   -0.334539   -2.009819
Cl                -0.918151   -3.214818    1.530005
Cl                 3.276070   -1.258541   -1.657073
N                -2.463340   -0.361229    0.493104
C                 2.091850    0.407739    1.651130
N                -0.039621    1.974585   -0.275014
N                 0.322246    0.054995   -1.987320
C                -3.521886   -0.506087   -0.289066
C                 0.794010    2.267097   -1.322245
N                -0.472987   -2.120517   -0.841298
C                -4.801872   -0.775151    0.183642
H                -5.633680   -0.884339   -0.498567
C                -2.613477   -0.467092    1.833276
N                 2.111097   -0.294411    0.499827
C                 0.881889    1.218570   -2.350565
C                -0.301710    2.964630    0.579928
C                -0.256869   -2.216471   -2.190808
C                -4.956130   -0.895636    1.559680
H                -5.932203   -1.109994    1.977847
C                 0.266205   -0.996028   -2.818528
C                 1.463702    3.475346   -1.426816
H                 2.136214    3.656586   -2.253431
C                 1.345247    0.304195   -4.511689
H                 1.747191    0.404564   -5.512311
C                 4.225251    1.386787    1.174608
H                 5.037215    2.060245    1.421559
C                 3.125364    1.265083    2.020756
H                 3.063336    1.840654    2.934556
C                -0.457403   -3.392168   -2.897129
H                -0.293713   -3.422511   -3.965071
C                -0.802860   -3.243607   -0.204101
C                 0.758514   -0.894272   -4.117854
H                 0.713130   -1.732207   -4.799095
C                 1.426936    1.372899   -3.621932
H                 1.882898    2.305541   -3.923303
C                 3.193309   -0.208353   -0.249782
C                -1.025858   -4.466483   -0.838008
H                -1.304408   -5.333257   -0.254718
C                -3.855016   -0.738742    2.398064
H                -3.971197   -0.834914    3.468080
C                -0.869033   -4.531433   -2.212083
H                -1.042148   -5.460993   -2.740245
C                 4.281081    0.621848    0.016987
H                 5.130124    0.656551   -0.652142
C                 0.336032    4.205471    0.552391
H                 0.094872    4.952106    1.296261
C                 1.256499    4.448556   -0.452826
H                 1.779882    5.395534   -0.498945
59
Cl 153
Fe                -0.412260   -0.106029   -0.187334
N                -0.251461   -0.083723    1.893552
C                 0.900731    0.213495    2.512776
C                 0.975191    0.316031    3.903408
C                -0.172325    0.102857    4.654719
C                -1.368359   -0.183867    4.005724
C                -1.377553   -0.258730    2.616050
H                -2.275158   -0.327493    4.575855
H                -0.138729    0.164400    5.735657
H                 1.920046    0.534845    4.382077
Cl                -1.544403    2.751375    1.766806
Cl                -3.234226   -0.340147   -2.016746
Cl                -0.890577   -3.213772    1.537906
Cl                 3.268201   -1.248245   -1.658928
N                -2.457722   -0.363842    0.488421
C                 2.093057    0.406376    1.658944
N                -0.033586    1.979402   -0.273605
N                 0.317378    0.058846   -1.988577
C                -3.513985   -0.510364   -0.296271
C                 0.790797    2.272635   -1.327780
N                -0.461086   -2.119630   -0.836074
C                -4.795198   -0.780257    0.172964
H                -5.624926   -0.890513   -0.511617
C                -2.611988   -0.469140    1.828187
N                 2.107260   -0.287744    0.502324
C                 0.873525    1.222998   -2.355726
C                -0.291908    2.969987    0.581871
C                -0.256652   -2.214512   -2.187246
C                -4.953448   -0.900121    1.548535
H                -5.930552   -1.115015    1.964020
C                 0.260092   -0.993292   -2.818406
C                 1.456043    3.482740   -1.439522
H                 2.121462    3.664926   -2.271632
C                 1.328022    0.307281   -4.518332
H                 1.725036    0.407389   -5.520948
C                 4.234852    1.370895    1.190414
H                 5.052216    2.035761    1.442743
C                 3.132987    1.253080    2.034527
H                 3.075345    1.823012    2.952119
C                -0.464066   -3.389498   -2.892946
H                -0.309863   -3.418951   -3.962334
C                -0.787802   -3.242516   -0.197181
C                 0.746086   -0.892028   -4.120139
H                 0.699734   -1.731156   -4.799850
C                 1.411728    1.377040   -3.630049
H                 1.864609    2.310118   -3.934647
C                 3.191277   -0.206343   -0.245532
C                -1.017448   -4.464648   -0.830028
H                -1.292852   -5.331437   -0.245263
C                -3.854808   -0.741797    2.389848
H                -3.973886   -0.837414    3.459599
C                -0.871336   -4.528782   -2.205419
H                -1.049944   -5.457705   -2.732883
C                 4.285765    0.612699    0.028259
H                 5.136189    0.643959   -0.639274
C                 0.341892    4.212681    0.547417
H                 0.104431    4.959803    1.291986
C                 1.253726    4.456810   -0.465356
H                 1.773994    5.405223   -0.517020
59
Cl 154
Fe                -0.396826   -0.099025   -0.182250
N                -0.246542   -0.080757    1.895885
C                 0.905085    0.204560    2.521994
C                 0.974047    0.294858    3.914027
C                -0.177801    0.084766    4.659020
C                -1.372650   -0.190215    4.003070
C                -1.376357   -0.256712    2.613068
H                -2.282273   -0.333287    4.568695
H                -0.148138    0.138256    5.740494
H                 1.918003    0.501589    4.399535
Cl                -1.519550    2.758200    1.782931
Cl                -3.219789   -0.335977   -2.026448
Cl                -0.858285   -3.207213    1.550993
Cl                 3.264200   -1.209398   -1.673354
N                -2.449603   -0.359324    0.481349
C                 2.103456    0.393942    1.675932
N                -0.035762    1.991637   -0.280169
N                 0.310360    0.065803   -1.992778
C                -3.503867   -0.503387   -0.306388
C                 0.769149    2.288398   -1.348376
N                -0.443943   -2.116441   -0.827506
C                -4.787465   -0.768951    0.158875
H                -5.615324   -0.877008   -0.528322
C                -2.608514   -0.463256    1.820602
N                 2.108264   -0.273041    0.502904
C                 0.851541    1.233471   -2.371080
C                -0.290934    2.983819    0.574400
C                -0.249803   -2.212808   -2.179842
C                -4.950507   -0.887627    1.533916
H                -5.929565   -1.099203    1.946495
C                 0.254372   -0.990180   -2.818127
C                 1.417590    3.505932   -1.477761
H                 2.067727    3.691474   -2.321074
C                 1.295510    0.311797   -4.533593
H                 1.682784    0.410748   -5.540125
C                 4.270609    1.318181    1.242421
H                 5.102140    1.956736    1.515572
C                 3.160559    1.207428    2.076417
H                 3.111425    1.757751    3.006251
C                -0.459053   -3.389707   -2.882153
H                -0.313579   -3.420500   -3.952699
C                -0.764464   -3.238871   -0.184758
C                 0.728368   -0.890793   -4.124378
H                 0.683801   -1.733502   -4.799715
C                 1.376141    1.386532   -3.651294
H                 1.816846    2.322406   -3.964906
C                 3.198902   -0.199582   -0.236574
C                -0.995460   -4.462658   -0.813735
H                -1.265420   -5.328935   -0.225681
C                -3.854026   -0.732331    2.378490
H                -3.977260   -0.827190    3.447809
C                -0.858181   -4.528915   -2.189978
H                -1.038201   -5.459126   -2.714688
C                 4.310882    0.586173    0.063440
H                 5.166558    0.611527   -0.597589
C                 0.326901    4.234002    0.522561
H                 0.092729    4.982371    1.266913
C                 1.218670    4.483511   -0.506485
H                 1.726093    5.438008   -0.572192
59
Cl 155
Fe                -0.382407   -0.094992   -0.176083
N                -0.245254   -0.079653    1.897970
C                 0.905027    0.201701    2.528665
C                 0.969587    0.286778    3.921242
C                -0.185062    0.076960    4.661798
C                -1.378140   -0.194227    4.001198
C                -1.377533   -0.257361    2.611069
H                -2.289608   -0.337991    4.563610
H                -0.158748    0.127112    5.743512
H                 1.912176    0.489252    4.411084
Cl                -1.490876    2.764778    1.798455
Cl                -3.208958   -0.337422   -2.034029
Cl                -0.830305   -3.205693    1.559986
Cl                 3.260274   -1.183779   -1.679060
N                -2.443882   -0.360072    0.475862
C                 2.106071    0.391070    1.686737
N                -0.029017    1.998970   -0.280886
N                 0.304167    0.069764   -1.994718
C                -3.496023   -0.504599   -0.314467
C                 0.763224    2.295634   -1.358458
N                -0.431669   -2.115987   -0.821526
C                -4.780930   -0.770592    0.147168
H                -5.606773   -0.878898   -0.542420
C                -2.606912   -0.463945    1.814616
N                 2.106773   -0.262007    0.505504
C                 0.839338    1.238289   -2.379348
C                -0.277804    2.992031    0.574443
C                -0.249122   -2.211720   -2.175198
C                -4.947951   -0.889441    1.521658
H                -5.928087   -1.101392    1.931485
C                 0.247288   -0.988233   -2.817694
C                 1.405629    3.515314   -1.497954
H                 2.045990    3.701418   -2.348556
C                 1.272598    0.313562   -4.542938
H                 1.653071    0.411672   -5.552140
C                 4.283206    1.298956    1.268618
H                 5.120429    1.925868    1.551172
C                 3.170047    1.189681    2.098583
H                 3.124490    1.730007    3.034362
C                -0.464390   -3.388495   -2.876218
H                -0.328548   -3.418964   -3.948032
C                -0.748344   -3.238106   -0.176608
C                 0.713160   -0.890222   -4.126965
H                 0.668088   -1.734951   -4.799724
C                 1.354488    1.390450   -3.663538
H                 1.789650    2.327190   -3.982199
C                 3.200028   -0.190767   -0.230719
C                -0.984909   -4.461674   -0.803742
H                -1.251099   -5.327868   -0.213845
C                -3.853885   -0.733735    2.369185
H                -3.980181   -0.828696    3.438130
C                -0.858176   -4.527687   -2.181115
H                -1.042887   -5.457662   -2.704625
C                 4.319063    0.580145    0.081509
H                 5.176731    0.604187   -0.576966
C                 0.334486    4.244478    0.512586
H                 0.105998    4.993788    1.257756
C                 1.213518    4.494725   -0.527146
H                 1.716456    5.451007   -0.601003
59
Cl 156
Fe                -0.368382   -0.091341   -0.169142
N                -0.244503   -0.078642    1.899665
C                 0.904450    0.200133    2.534386
C                 0.964690    0.282054    3.927288
C                -0.192536    0.072581    4.663831
C                -1.383732   -0.196624    3.999165
C                -1.379042   -0.257951    2.608982
H                -2.296875   -0.340989    4.558654
H                -0.169485    0.120928    5.745694
H                 1.905808    0.481866    4.420959
Cl                -1.462627    2.771790    1.814449
Cl                -3.198893   -0.339708   -2.041329
Cl                -0.803644   -3.205478    1.567983
Cl                 3.255230   -1.163684   -1.683212
N                -2.438612   -0.361775    0.470475
C                 2.107751    0.388888    1.695880
N                -0.021806    2.006342   -0.279887
N                 0.297407    0.073670   -1.995512
C                -3.488663   -0.507160   -0.322305
C                 0.758538    2.302323   -1.366055
N                -0.420004   -2.116404   -0.815964
C                -4.774680   -0.774224    0.135872
H                -5.598541   -0.883157   -0.555995
C                -2.605584   -0.465519    1.808773
N                 2.104582   -0.252902    0.508067
C                 0.828059    1.242750   -2.385407
C                -0.263954    3.000160    0.576330
C                -0.249046   -2.210676   -2.170841
C                -4.945448   -0.893316    1.509824
H                -5.926507   -1.106127    1.916999
C                 0.240085   -0.986050   -2.816576
C                 1.396158    3.523542   -1.514665
H                 2.027467    3.709921   -2.371904
C                 1.252194    0.315450   -4.549973
H                 1.627074    0.412811   -5.561335
C                 4.293034    1.282355    1.289209
H                 5.135092    1.899431    1.578933
C                 3.177625    1.174887    2.116327
H                 3.135449    1.707108    3.056831
C                -0.470412   -3.386960   -2.871153
H                -0.344205   -3.416587   -3.944167
C                -0.733075   -3.238369   -0.169421
C                 0.699239   -0.889227   -4.128310
H                 0.653978   -1.735780   -4.798745
C                 1.335299    1.394002   -3.672888
H                 1.766158    2.331300   -3.995669
C                 3.199799   -0.184186   -0.225892
C                -0.975194   -4.461417   -0.795211
H                -1.237718   -5.327822   -0.203976
C                -3.853797   -0.736564    2.360190
H                -3.982947   -0.831562    3.428787
C                -0.858879   -4.526452   -2.173692
H                -1.048257   -5.455935   -2.696423
C                 4.324800    0.574118    0.095749
H                 5.183891    0.596617   -0.560905
C                 0.343906    4.254242    0.505446
H                 0.121281    5.004492    1.251443
C                 1.211103    4.504612   -0.544153
H                 1.710469    5.462171   -0.625437
59
Cl 157
Fe                -0.354688   -0.087618   -0.161081
N                -0.243854   -0.077363    1.900872
C                 0.903820    0.199180    2.539475
C                 0.959599    0.278818    3.932602
C                -0.200191    0.069938    4.665222
C                -1.389419   -0.197994    3.996672
C                -1.380661   -0.258212    2.606482
H                -2.304202   -0.342869    4.553305
H                -0.180429    0.117190    5.747189
H                 1.899162    0.476476    4.429996
Cl                -1.433548    2.779960    1.831805
Cl                -3.189058   -0.342233   -2.048928
Cl                -0.777032   -3.206412    1.575773
Cl                 3.249322   -1.145894   -1.687208
N                -2.433441   -0.363824    0.464672
C                 2.109339    0.386551    1.704235
N                -0.014833    2.014963   -0.277840
N                 0.289875    0.077889   -1.995018
C                -3.481425   -0.510234   -0.330513
C                 0.753287    2.309726   -1.372624
N                -0.408135   -2.117811   -0.810214
C                -4.768446   -0.778637    0.124313
H                -5.590340   -0.888402   -0.569768
C                -2.604279   -0.467272    1.802578
N                 2.101962   -0.244456    0.510216
C                 0.816300    1.247500   -2.390024
C                -0.249937    3.009559    0.579225
C                -0.248988   -2.209750   -2.166145
C                -4.942856   -0.897930    1.497738
H                -5.924764   -1.111803    1.902309
C                 0.232719   -0.983534   -2.814379
C                 1.386100    3.532428   -1.530637
H                 2.008211    3.718929   -2.394495
C                 1.232493    0.317610   -4.555387
H                 1.602354    0.414218   -5.568662
C                 4.302895    1.264388    1.308076
H                 5.149959    1.871363    1.604440
C                 3.185358    1.159602    2.132609
H                 3.146877    1.684079    3.077551
C                -0.476402   -3.385296   -2.866220
H                -0.360123   -3.413648   -3.940389
C                -0.717524   -3.239765   -0.162451
C                 0.685857   -0.887874   -4.128291
H                 0.640888   -1.736317   -4.796339
C                 1.316344    1.397719   -3.680498
H                 1.743131    2.335518   -4.007131
C                 3.199077   -0.179142   -0.221692
C                -0.964982   -4.462101   -0.787231
H                -1.223666   -5.329040   -0.195077
C                -3.853648   -0.739770    2.350901
H                -3.985600   -0.834681    3.419159
C                -0.859153   -4.525452   -2.166823
H                -1.053049   -5.454256   -2.689125
C                 4.330219    0.566188    0.108719
H                 5.190612    0.586470   -0.546278
C                 0.353345    4.265207    0.499032
H                 0.136885    5.016552    1.245743
C                 1.208275    4.515372   -0.560678
H                 1.703972    5.474156   -0.649724
59
Cl 158
Fe                -0.341285   -0.083873   -0.150863
N                -0.243042   -0.075798    1.901483
C                 0.903329    0.198774    2.543974
C                 0.954275    0.276786    3.937242
C                -0.208173    0.068686    4.665838
C                -1.395286   -0.198559    3.993415
C                -1.382291   -0.258214    2.603263
H                -2.311740   -0.343898    4.547133
H                -0.191855    0.115418    5.747873
H                 1.892123    0.472691    4.438435
Cl                -1.401224    2.790067    1.852703
Cl                -3.178831   -0.344862   -2.057509
Cl                -0.749804   -3.209271    1.583817
Cl                 3.242298   -1.129298   -1.691676
N                -2.427899   -0.366072    0.457843
C                 2.111013    0.383991    1.711927
N                -0.008238    2.025837   -0.274294
N                 0.281329    0.082587   -1.992371
C                -3.473770   -0.513712   -0.339855
C                 0.746602    2.318578   -1.378208
N                -0.395486   -2.120962   -0.803692
C                -4.761704   -0.783855    0.111608
H                -5.581556   -0.894678   -0.584725
C                -2.602714   -0.469207    1.795469
N                 2.098641   -0.235890    0.511567
C                 0.803231    1.252839   -2.392790
C                -0.235245    3.021329    0.583579
C                -0.248731   -2.209157   -2.160503
C                -4.939817   -0.903436    1.484477
H                -5.922533   -1.118692    1.886354
C                 0.225091   -0.980595   -2.810265
C                 1.374124    3.542863   -1.546754
H                 1.986375    3.729228   -2.417591
C                 1.212593    0.320203   -4.558798
H                 1.577738    0.416051   -5.573847
C                 4.313538    1.243775    1.326039
H                 5.166160    1.839615    1.628957
C                 3.193880    1.142773    2.148101
H                 3.159712    1.659277    3.097533
C                -0.482382   -3.383551   -2.861078
H                -0.376709   -3.409965   -3.936392
C                -0.701138   -3.243090   -0.155305
C                 0.672649   -0.886105   -4.126166
H                 0.628606   -1.736624   -4.791610
C                 1.296434    1.401861   -3.686144
H                 1.718862    2.340247   -4.016623
C                 3.197780   -0.175248   -0.218316
C                -0.953888   -4.464371   -0.779597
H                -1.208520   -5.332321   -0.187151
C                -3.853203   -0.743510    2.340538
H                -3.988016   -0.838348    3.408439
C                -0.858853   -4.524907   -2.160357
H                -1.057271   -5.452692   -2.682804
C                 4.335691    0.555758    0.120840
H                 5.197349    0.572879   -0.532557
C                 0.362718    4.278672    0.492924
H                 0.153171    5.031398    1.240220
C                 1.203973    4.528222   -0.577916
H                 1.695489    5.488311   -0.675790
59
Cl 159
Fe                -0.327654   -0.080949   -0.137372
N                -0.241400   -0.073842    1.901589
C                 0.903468    0.199238    2.548140
C                 0.948836    0.276326    3.941463
C                -0.216536    0.069047    4.665636
C                -1.401264   -0.198114    3.989103
C                -1.383507   -0.257742    2.599053
H                -2.319565   -0.343818    4.539629
H                -0.204058    0.115825    5.747703
H                 1.884628    0.471057    4.446791
Cl                -1.365919    2.802378    1.877568
Cl                -3.166320   -0.344945   -2.068113
Cl                -0.721792   -3.214750    1.593003
Cl                 3.233599   -1.112655   -1.697248
N                -2.420584   -0.367327    0.449082
C                 2.113113    0.381485    1.719114
N                -0.003059    2.039105   -0.269066
N                 0.271860    0.087199   -1.986605
C                -3.464178   -0.515723   -0.351631
C                 0.737471    2.328757   -1.382586
N                -0.381489   -2.126889   -0.795483
C                -4.753118   -0.787877    0.095998
H                -5.570653   -0.899374   -0.602952
C                -2.600062   -0.470726    1.786548
N                 2.094105   -0.225722    0.511611
C                 0.788046    1.258413   -2.393188
C                -0.220827    3.035779    0.589324
C                -0.247938   -2.209670   -2.152980
C                -4.935498   -0.908523    1.468140
H                -5.919158   -1.125443    1.866799
C                 0.217184   -0.977808   -2.803310
C                 1.359148    3.554711   -1.563071
H                 1.961012    3.740438   -2.441174
C                 1.191100    0.322930   -4.559861
H                 1.551246    0.418112   -5.576748
C                 4.326002    1.218954    1.343728
H                 5.185305    1.801494    1.653509
C                 3.204249    1.123188    2.163463
H                 3.175617    1.630577    3.117926
C                -0.488186   -3.382449   -2.854846
H                -0.393985   -3.406216   -3.931285
C                -0.683555   -3.249316   -0.147126
C                 0.658942   -0.884404   -4.121214
H                 0.616430   -1.737209   -4.783806
C                 1.274030    1.406206   -3.689604
H                 1.691021    2.345498   -4.024251
C                 3.195581   -0.171799   -0.216160
C                -0.941717   -4.469136   -0.771476
H                -1.192242   -5.338587   -0.179459
C                -3.851859   -0.747168    2.327607
H                -3.989888   -0.842442    3.395053
C                -0.857806   -4.525577   -2.153471
H                -1.060858   -5.451937   -2.676712
C                 4.341531    0.542131    0.132282
H                 5.204439    0.554637   -0.519543
C                 0.370807    4.295004    0.486740
H                 0.168894    5.049552    1.234305
C                 1.196931    4.543295   -0.596263
H                 1.683650    5.504761   -0.704259
59
Cl 160
Fe                -0.312524   -0.080140   -0.121332
N                -0.237770   -0.071574    1.901567
C                 0.905173    0.200857    2.552474
C                 0.943889    0.278237    3.945758
C                -0.224857    0.071930    4.664859
C                -1.406785   -0.195832    3.983764
C                -1.383303   -0.256363    2.593895
H                -2.327311   -0.341364    4.530603
H                -0.216889    0.119648    5.746904
H                 1.877087    0.472629    4.455805
Cl                -1.333438    2.815100    1.903104
Cl                -3.151135   -0.336330   -2.080813
Cl                -0.693604   -3.221862    1.603469
Cl                 3.223100   -1.093887   -1.704804
N                -2.410052   -0.364743    0.438042
C                 2.116624    0.378901    1.726310
N                -0.001460    2.053137   -0.263036
N                 0.262264    0.091051   -1.978274
C                -3.451437   -0.512516   -0.366142
C                 0.724697    2.339402   -1.385864
N                -0.366401   -2.134895   -0.785701
C                -4.741371   -0.787835    0.076958
H                -5.556297   -0.898763   -0.625124
C                -2.595009   -0.470866    1.775375
N                 2.088573   -0.212407    0.510103
C                 0.770207    1.263975   -2.391817
C                -0.210336    3.051196    0.595305
C                -0.246227   -2.211420   -2.143733
C                -4.928498   -0.912436    1.447973
H                -5.913124   -1.132214    1.842652
C                 0.209056   -0.975546   -2.794261
C                 1.339766    3.567278   -1.578738
H                 1.931431    3.752162   -2.463835
C                 1.165933    0.326340   -4.559710
H                 1.519762    0.421394   -5.578816
C                 4.342445    1.186764    1.362859
H                 5.210323    1.752006    1.680617
C                 3.218422    1.098371    2.180143
H                 3.197175    1.594143    3.140819
C                -0.492641   -3.382554   -2.847116
H                -0.410098   -3.403431   -3.924568
C                -0.664791   -3.257723   -0.137665
C                 0.643516   -0.882623   -4.114556
H                 0.602732   -1.737620   -4.774406
C                 1.247222    1.411221   -3.691889
H                 1.656623    2.352135   -4.031199
C                 3.192912   -0.168182   -0.215236
C                -0.927721   -4.476058   -0.762255
H                -1.173953   -5.347288   -0.171028
C                -3.848132   -0.750904    2.311376
H                -3.989420   -0.848806    3.378148
C                -0.854679   -4.527865   -2.145427
H                -1.061811   -5.452749   -2.669730
C                 4.349087    0.523603    0.144034
H                 5.213331    0.529348   -0.506087
C                 0.373832    4.312621    0.480387
H                 0.179060    5.069240    1.227763
C                 1.184607    4.559516   -0.614669
H                 1.665794    5.522548   -0.733183
59
Cl 161
Fe                -0.293035   -0.084466   -0.098396
N                -0.226699   -0.071668    1.900457
C                 0.913377    0.200780    2.556946
C                 0.942233    0.279614    3.950035
C                -0.231722    0.075938    4.661701
C                -1.410229   -0.190622    3.974273
C                -1.378305   -0.253648    2.584766
H                -2.334516   -0.332448    4.515751
H                -0.230257    0.125700    5.743653
H                 1.871612    0.473717    4.466829
Cl                -1.307912    2.826000    1.931930
Cl                -3.129455   -0.302237   -2.100754
Cl                -0.674290   -3.232484    1.618868
Cl                 3.214088   -1.061428   -1.719925
N                -2.391392   -0.348682    0.419585
C                 2.126707    0.374223    1.734179
N                -0.010179    2.067218   -0.255522
N                 0.252120    0.091507   -1.963133
C                -3.430758   -0.492066   -0.389094
C                 0.701027    2.349866   -1.387560
N                -0.353036   -2.147368   -0.770406
C                -4.721683   -0.773346    0.047869
H                -5.533516   -0.880095   -0.658432
C                -2.583290   -0.465375    1.756760
N                 2.085944   -0.192013    0.505102
C                 0.743596    1.268294   -2.387106
C                -0.210316    3.066735    0.602424
C                -0.242537   -2.217204   -2.128596
C                -4.914492   -0.909716    1.416705
H                -5.900134   -1.135150    1.805583
C                 0.200336   -0.976306   -2.779270
C                 1.307439    3.580475   -1.594036
H                 1.888856    3.764314   -2.486042
C                 1.129308    0.329508   -4.557242
H                 1.472695    0.425544   -5.579814
C                 4.369415    1.141490    1.387745
H                 5.248828    1.681617    1.717162
C                 3.242695    1.061568    2.201933
H                 3.231593    1.538638    3.172104
C                -0.491404   -3.387652   -2.833533
H                -0.417894   -3.406148   -3.911656
C                -0.648249   -3.270814   -0.123214
C                 0.623570   -0.882953   -4.103108
H                 0.585825   -1.740365   -4.759971
C                 1.205813    1.416740   -3.692728
H                 1.600441    2.361536   -4.038629
C                 3.193806   -0.159766   -0.217303
C                -0.911730   -4.488332   -0.748198
H                -1.153954   -5.361611   -0.158318
C                -3.837810   -0.752476    2.285216
H                -3.982220   -0.859768    3.350646
C                -0.845254   -4.535647   -2.132305
H                -1.052949   -5.459626   -2.658040
C                 4.363653    0.500137    0.157659
H                 5.229383    0.497614   -0.490472
C                 0.363769    4.331170    0.474044
H                 0.175429    5.090200    1.220637
C                 1.157773    4.577003   -0.633801
H                 1.631454    5.542291   -0.763916
59
Cl 162
Fe                -0.273403   -0.093884   -0.084136
N                -0.222486   -0.069763    1.905210
C                 0.914466    0.204951    2.566154
C                 0.935796    0.287989    3.958943
C                -0.242248    0.086140    4.664662
C                -1.417245   -0.182923    3.972128
C                -1.377870   -0.250390    2.582969
H                -2.344386   -0.323025    4.509204
H                -0.246540    0.139535    5.746415
H                 1.861823    0.484064    4.480864
Cl                -1.283921    2.837320    1.949909
Cl                -3.109273   -0.286517   -2.112444
Cl                -0.649973   -3.240735    1.625313
Cl                 3.201985   -1.037546   -1.724913
N                -2.376611   -0.343534    0.410319
C                 2.128821    0.373977    1.745122
N                -0.012909    2.076947   -0.251990
N                 0.245240    0.091278   -1.957075
C                -3.413346   -0.484266   -0.402952
C                 0.687947    2.355626   -1.390329
N                -0.338042   -2.158640   -0.764748
C                -4.705939   -0.768063    0.027747
H                -5.514266   -0.872756   -0.682867
C                -2.576384   -0.463537    1.747007
N                 2.078452   -0.174751    0.507169
C                 0.721818    1.271728   -2.388016
C                -0.201527    3.077227    0.606631
C                -0.237990   -2.222861   -2.123176
C                -4.905444   -0.909589    1.394896
H                -5.892643   -1.137531    1.778300
C                 0.191726   -0.976617   -2.774188
C                 1.295363    3.584894   -1.604583
H                 1.870859    3.765772   -2.501046
C                 1.088509    0.336635   -4.563532
H                 1.418105    0.435575   -5.590360
C                 4.383156    1.110866    1.408675
H                 5.270715    1.632877    1.745299
C                 3.255006    1.037817    2.221285
H                 3.251353    1.501751    3.197774
C                -0.488189   -3.393016   -2.828783
H                -0.423767   -3.409795   -3.907498
C                -0.628179   -3.282617   -0.117369
C                 0.599446   -0.880053   -4.102482
H                 0.561688   -1.737947   -4.758687
C                 1.164829    1.424234   -3.700130
H                 1.544038    2.373371   -4.051309
C                 3.188663   -0.152326   -0.213761
C                -0.891380   -4.500012   -0.742184
H                -1.128349   -5.375161   -0.152929
C                -3.832967   -0.753413    2.268590
H                -3.981627   -0.863626    3.333133
C                -0.832375   -4.543727   -2.127023
H                -1.040020   -5.467342   -2.653459
C                 4.368074    0.484393    0.171290
H                 5.234419    0.475274   -0.475924
C                 0.372270    4.340963    0.471105
H                 0.192594    5.101435    1.218394
C                 1.155797    4.583521   -0.645106
H                 1.629910    5.547760   -0.781464
59
Cl 163
Fe                -0.251312   -0.106600   -0.069980
N                -0.217623   -0.068737    1.911335
C                 0.915752    0.209646    2.576823
C                 0.928770    0.299533    3.969080
C                -0.253724    0.100099    4.668414
C                -1.424729   -0.172817    3.970566
C                -1.377128   -0.246720    2.581901
H                -2.354999   -0.310469    4.502882
H                -0.264462    0.158931    5.749824
H                 1.850905    0.499325    4.496373
Cl                -1.262261    2.847996    1.966332
Cl                -3.087093   -0.270228   -2.124051
Cl                -0.626975   -3.250066    1.630157
Cl                 3.190403   -1.012956   -1.728727
N                -2.360198   -0.338441    0.401461
C                 2.131335    0.373510    1.757505
N                -0.017380    2.085625   -0.248998
N                 0.238787    0.089927   -1.951504
C                -3.394061   -0.476181   -0.416731
C                 0.674258    2.360125   -1.392784
N                -0.323483   -2.170866   -0.760519
C                -4.688573   -0.762107    0.007174
H                -5.493090   -0.864452   -0.708087
C                -2.568647   -0.461490    1.737488
N                 2.071862   -0.157923    0.511055
C                 0.698349    1.274588   -2.389246
C                -0.193418    3.086304    0.610671
C                -0.232836   -2.229505   -2.119084
C                -4.895481   -0.908546    1.372479
H                -5.884459   -1.138584    1.749982
C                 0.182815   -0.977548   -2.770194
C                 1.284798    3.587169   -1.613649
H                 1.855443    3.764694   -2.513926
C                 1.042816    0.344911   -4.571104
H                 1.356496    0.447624   -5.602545
C                 4.396566    1.080365    1.430167
H                 5.291854    1.584373    1.773624
C                 3.267240    1.013925    2.241462
H                 3.270994    1.464484    3.224072
C                -0.483247   -3.399586   -2.825372
H                -0.427362   -3.414801   -3.904561
C                -0.608174   -3.295550   -0.113033
C                 0.572667   -0.876700   -4.103340
H                 0.534547   -1.734541   -4.759566
C                 1.119154    1.432469   -3.708317
H                 1.480772    2.386551   -4.064557
C                 3.184033   -0.144867   -0.208908
C                -0.869843   -4.513015   -0.737844
H                -1.101386   -5.390135   -0.149352
C                -3.827562   -0.753536    2.251739
H                -3.980961   -0.866189    3.315358
C                -0.817445   -4.553171   -2.123308
H                -1.024117   -5.476565   -2.650550
C                 4.372391    0.469034    0.185663
H                 5.239046    0.453898   -0.460976
C                 0.382323    4.348485    0.469481
H                 0.212079    5.110097    1.217850
C                 1.156434    4.587352   -0.654288
H                 1.632710    5.549811   -0.795776
59
Cl 164
Fe                -0.223777   -0.124742   -0.053990
N                -0.211076   -0.067509    1.919217
C                 0.917840    0.217813    2.589425
C                 0.920194    0.321565    3.980566
C                -0.267453    0.125639    4.672618
C                -1.433043   -0.155971    3.969198
C                -1.375336   -0.241129    2.581443
H                -2.366940   -0.290420    4.495980
H                -0.286227    0.194817    5.753285
H                 1.836747    0.529926    4.514114
Cl                -1.243388    2.859096    1.983706
Cl                -3.060530   -0.254807   -2.136501
Cl                -0.602642   -3.262042    1.632809
Cl                 3.175884   -0.991824   -1.731207
N                -2.339739   -0.334452    0.392360
C                 2.135486    0.371737    1.771980
N                -0.024647    2.094900   -0.244753
N                 0.232139    0.088550   -1.944842
C                -3.370263   -0.469351   -0.431386
C                 0.657343    2.365404   -1.393851
N                -0.307368   -2.185095   -0.757823
C                -4.666970   -0.757450   -0.015139
H                -5.467041   -0.857622   -0.735670
C                -2.558466   -0.459577    1.727558
N                 2.065168   -0.141486    0.516812
C                 0.671887    1.278260   -2.389004
C                -0.188114    3.095899    0.615641
C                -0.226365   -2.236694   -2.116442
C                -4.882555   -0.908289    1.348072
H                -5.873575   -1.140360    1.718888
C                 0.173143   -0.977725   -2.766382
C                 1.269892    3.590682   -1.622064
H                 1.834653    3.765319   -2.526650
C                 0.991194    0.356387   -4.578490
H                 1.286866    0.464123   -5.614736
C                 4.414276    1.038262    1.453532
H                 5.319161    1.519694    1.804076
C                 3.283715    0.982689    2.263621
H                 3.297516    1.418228    3.252700
C                -0.476235   -3.406405   -2.824217
H                -0.429236   -3.419485   -3.903823
C                -0.586009   -3.310971   -0.110894
C                 0.541961   -0.870838   -4.104794
H                 0.502616   -1.727774   -4.762080
C                 1.067894    1.442947   -3.715263
H                 1.410478    2.402414   -4.075699
C                 3.179232   -0.142163   -0.202489
C                -0.845254   -4.528199   -0.736577
H                -1.070923   -5.407879   -0.149618
C                -3.820020   -0.753552    2.233629
H                -3.978994   -0.867548    3.296300
C                -0.799390   -4.563601   -2.122685
H                -1.004435   -5.486493   -2.651478
C                 4.378528    0.443611    0.201624
H                 5.245155    0.419518   -0.444720
C                 0.389035    4.356777    0.468790
H                 0.228245    5.119416    1.218246
C                 1.152804    4.592397   -0.662928
H                 1.630531    5.553339   -0.809950
59
Cl 165
Fe                -0.186079   -0.151233   -0.034188
N                -0.202458   -0.066706    1.929906
C                 0.921024    0.227147    2.605862
C                 0.909836    0.350299    3.995102
C                -0.284540    0.160398    4.677897
C                -1.443305   -0.132000    3.967761
C                -1.372760   -0.232877    2.581462
H                -2.381940   -0.261000    4.487451
H                -0.313609    0.243914    5.757300
H                 1.819206    0.569636    4.536310
Cl                -1.222122    2.872771    2.005329
Cl                -3.025871   -0.236304   -2.151653
Cl                -0.578252   -3.277815    1.634050
Cl                 3.159318   -0.966279   -1.733705
N                -2.312585   -0.329612    0.381837
C                 2.141896    0.366460    1.791188
N                -0.036183    2.106190   -0.239164
N                 0.224355    0.086074   -1.936412
C                -3.338982   -0.459526   -0.448923
C                 0.633596    2.371832   -1.394695
N                -0.288757   -2.203360   -0.756041
C                -4.639179   -0.747145   -0.042396
H                -5.433613   -0.843423   -0.769657
C                -2.545217   -0.455273    1.715791
N                 2.059106   -0.123999    0.525581
C                 0.636717    1.282664   -2.388093
C                -0.184051    3.107589    0.621777
C                -0.215748   -2.246679   -2.114410
C                -4.866513   -0.901659    1.318114
H                -5.860672   -1.133682    1.680420
C                 0.161223   -0.978233   -2.762167
C                 1.247547    3.595296   -1.632654
H                 1.803866    3.766642   -2.543089
C                 0.920961    0.372197   -4.587843
H                 1.191543    0.487105   -5.630168
C                 4.437344    0.979914    1.484150
H                 5.353873    1.431708    1.843693
C                 3.305133    0.938762    2.292452
H                 3.330889    1.354776    3.289449
C                -0.459113   -3.417090   -2.824152
H                -0.418356   -3.428554   -3.903962
C                -0.559078   -3.331182   -0.110138
C                 0.499724   -0.862362   -4.107512
H                 0.456477   -1.717199   -4.767163
C                 0.999248    1.456707   -3.723187
H                 1.317346    2.422842   -4.088070
C                 3.175154   -0.141893   -0.193154
C                -0.810613   -4.548903   -0.737266
H                -1.028905   -5.431929   -0.152541
C                -3.810726   -0.748463    2.211628
H                -3.977269   -0.862374    3.273170
C                -0.767999   -4.579110   -2.123913
H                -0.966702   -5.502168   -2.654874
C                 4.387492    0.407562    0.222835
H                 5.253853    0.372483   -0.423286
C                 0.394482    4.367012    0.467795
H                 0.245544    5.130842    1.218542
C                 1.144553    4.598955   -0.674028
H                 1.623461    5.558211   -0.828305
59
Cl 166
Fe                -0.162128   -0.155811   -0.024643
N                -0.198710   -0.068800    1.934925
C                 0.922440    0.218678    2.617863
C                 0.903009    0.341117    4.006911
C                -0.297040    0.157206    4.681599
C                -1.452706   -0.128860    3.963999
C                -1.373753   -0.229831    2.578031
H                -2.395316   -0.252887    4.477623
H                -0.332780    0.240853    5.760781
H                 1.809167    0.556374    4.554965
Cl                -1.182812    2.883136    2.027438
Cl                -3.005364   -0.205496   -2.165450
Cl                -0.551487   -3.278490    1.645071
Cl                 3.154577   -0.927407   -1.741311
N                -2.297759   -0.316547    0.371217
C                 2.147212    0.352302    1.808180
N                -0.037114    2.115916   -0.237756
N                 0.216835    0.087017   -1.933555
C                -3.321510   -0.437763   -0.464711
C                 0.613518    2.379713   -1.403897
N                -0.273634   -2.207613   -0.748016
C                -4.624953   -0.722375   -0.065894
H                -5.415764   -0.811440   -0.798001
C                -2.539987   -0.446462    1.703590
N                 2.059429   -0.113645    0.532587
C                 0.606096    1.287854   -2.394558
C                -0.170753    3.118145    0.623852
C                -0.204807   -2.251415   -2.106246
C                -4.860696   -0.883157    1.292199
H                -5.857610   -1.113391    1.647993
C                 0.150630   -0.978495   -2.758249
C                 1.221140    3.604068   -1.654858
H                 1.762762    3.774310   -2.574268
C                 0.858095    0.379637   -4.599408
H                 1.105972    0.497110   -5.647080
C                 4.453531    0.932889    1.517105
H                 5.376640    1.361965    1.887458
C                 3.318871    0.895083    2.321952
H                 3.350194    1.290740    3.326958
C                -0.435053   -3.426531   -2.812963
H                -0.394668   -3.440929   -3.892663
C                -0.531495   -3.336563   -0.099213
C                 0.461551   -0.859431   -4.109836
H                 0.413478   -1.714510   -4.768749
C                 0.939306    1.465380   -3.737024
H                 1.237350    2.435310   -4.108693
C                 3.177223   -0.135548   -0.184674
C                -0.770625   -4.558284   -0.723201
H                -0.979063   -5.442388   -0.136516
C                -3.809017   -0.737416    2.191508
H                -3.981144   -0.855071    3.251746
C                -0.728627   -4.590744   -2.109853
H                -0.916624   -5.517216   -2.638768
C                 4.396948    0.386400    0.244891
H                 5.263949    0.350084   -0.400265
C                 0.402555    4.378511    0.458219
H                 0.265542    5.143350    1.210232
C                 1.132074    4.609746   -0.697049
H                 1.606472    5.569577   -0.861484
59
Cl 167
Fe                -0.148582   -0.146864   -0.021401
N                -0.196777   -0.071526    1.936312
C                 0.923680    0.202828    2.626084
C                 0.899130    0.315278    4.015855
C                -0.305368    0.136527    4.683907
C                -1.459791   -0.136411    3.959334
C                -1.375372   -0.229772    2.573102
H                -2.405475   -0.256800    4.468082
H                -0.345417    0.213733    5.763414
H                 1.804027    0.520146    4.569828
Cl                -1.138179    2.890024    2.047022
Cl                -2.994486   -0.170958   -2.176645
Cl                -0.521240   -3.271291    1.660378
Cl                 3.155863   -0.887070   -1.750214
N                -2.290551   -0.300531    0.361711
C                 2.152372    0.334754    1.821954
N                -0.031997    2.124425   -0.238963
N                 0.210796    0.090889   -1.933716
C                -3.312715   -0.413131   -0.477679
C                 0.596845    2.388974   -1.416861
N                -0.259806   -2.203506   -0.737050
C                -4.618304   -0.696129   -0.084464
H                -5.406998   -0.777995   -0.819688
C                -2.538356   -0.437275    1.692563
N                 2.063095   -0.107828    0.537742
C                 0.582877    1.293753   -2.403908
C                -0.155898    3.127872    0.622698
C                -0.195911   -2.251376   -2.095399
C                -4.859098   -0.864973    1.271616
H                -5.857778   -1.094598    1.622814
C                 0.143606   -0.977756   -2.754279
C                 1.191456    3.616891   -1.681746
H                 1.716110    3.788206   -2.610684
C                 0.813822    0.380762   -4.609149
H                 1.046251    0.497108   -5.660477
C                 4.466590    0.892697    1.547535
H                 5.393711    1.303462    1.928479
C                 3.329183    0.853822    2.348308
H                 3.363016    1.230428    3.360472
C                -0.417150   -3.431130   -2.797337
H                -0.378974   -3.449110   -3.877010
C                -0.505664   -3.332754   -0.083893
C                 0.436014   -0.860337   -4.110111
H                 0.386429   -1.717772   -4.765779
C                 0.895510    1.470121   -3.751513
H                 1.178850    2.441568   -4.130617
C                 3.182538   -0.128270   -0.177468
C                -0.735966   -4.558646   -0.703089
H                -0.934859   -5.442484   -0.112711
C                -3.809739   -0.727708    2.174767
H                -3.985383   -0.851554    3.233706
C                -0.697668   -4.595676   -2.089648
H                -0.878412   -5.525688   -2.614857
C                 4.406948    0.371385    0.265041
H                 5.275048    0.337553   -0.378755
C                 0.405531    4.391717    0.443373
H                 0.277299    5.157558    1.195921
C                 1.112133    4.624879   -0.725621
H                 1.576754    5.587514   -0.901245
59
Cl 168
Fe                -0.136078   -0.135412   -0.019219
N                -0.193992   -0.073994    1.937061
C                 0.925923    0.185445    2.633775
C                 0.896269    0.286752    4.024305
C                -0.312606    0.113664    4.685762
C                -1.465830   -0.145002    3.954210
C                -1.376066   -0.229656    2.567719
H                -2.414528   -0.261736    4.458097
H                -0.356842    0.183720    5.765589
H                 1.799963    0.480018    4.584231
Cl                -1.092782    2.896121    2.065303
Cl                -2.984780   -0.133046   -2.187212
Cl                -0.487797   -3.262915    1.676652
Cl                 3.159359   -0.841630   -1.760101
N                -2.283692   -0.283012    0.352278
C                 2.158955    0.315116    1.835758
N                -0.026706    2.133350   -0.241318
N                 0.205417    0.095636   -1.934337
C                -3.304532   -0.386651   -0.490171
C                 0.578694    2.399376   -1.431239
N                -0.244692   -2.197870   -0.725269
C                -4.611936   -0.668824   -0.102175
H                -5.398817   -0.743301   -0.840122
C                -2.536234   -0.427517    1.681552
N                 2.068723   -0.102163    0.542840
C                 0.560495    1.300102   -2.413888
C                -0.143067    3.138378    0.619672
C                -0.186924   -2.250175   -2.083814
C                -4.857007   -0.846798    1.251836
H                -5.857157   -1.076501    1.598766
C                 0.138436   -0.976767   -2.749920
C                 1.156339    3.632193   -1.710949
H                 1.662759    3.805358   -2.649549
C                 0.774903    0.380084   -4.617924
H                 0.994157    0.494177   -5.672320
C                 4.481617    0.847563    1.579766
H                 5.412747    1.238061    1.972081
C                 3.340872    0.808254    2.375582
H                 3.376833    1.164406    3.394995
C                -0.402197   -3.433996   -2.780826
H                -0.368443   -3.455331   -3.860547
C                -0.478998   -3.327147   -0.067597
C                 0.415349   -0.862467   -4.109255
H                 0.366434   -1.723000   -4.760829
C                 0.854719    1.473955   -3.765972
H                 1.123563    2.446431   -4.152833
C                 3.190087   -0.120849   -0.169780
C                -0.702687   -4.556808   -0.681846
H                -0.892190   -5.440087   -0.087567
C                -3.809646   -0.718222    2.158400
H                -3.988358   -0.849131    3.215956
C                -0.670382   -4.598395   -2.068324
H                -0.846135   -5.531544   -2.589638
C                 4.419350    0.353671    0.286694
H                 5.288842    0.322324   -0.355327
C                 0.402371    4.407019    0.425507
H                 0.281219    5.174100    1.177974
C                 1.084312    4.643046   -0.757402
H                 1.535965    5.609584   -0.945048
59
Cl 169
Fe                -0.124325   -0.123093   -0.017399
N                -0.191241   -0.076720    1.937567
C                 0.928143    0.168172    2.640673
C                 0.894126    0.257190    4.031922
C                -0.318591    0.088461    4.687366
C                -1.470766   -0.155968    3.949384
C                -1.376340   -0.230791    2.562588
H                -2.422082   -0.270024    4.448865
H                -0.366501    0.150380    5.767531
H                 1.796861    0.438848    4.597170
Cl                -1.050922    2.900912    2.079985
Cl                -2.975961   -0.093086   -2.196424
Cl                -0.453794   -3.255194    1.692616
Cl                 3.163867   -0.799376   -1.767833
N                -2.277285   -0.265592    0.343626
C                 2.164872    0.297288    1.848136
N                -0.020435    2.141037   -0.244101
N                 0.201271    0.099653   -1.934834
C                -3.296948   -0.359932   -0.501581
C                 0.563393    2.408290   -1.444635
N                -0.230288   -2.192233   -0.713558
C                -4.605893   -0.642188   -0.118620
H                -5.391168   -0.709063   -0.859002
C                -2.533983   -0.418900    1.671226
N                 2.074511   -0.097242    0.547878
C                 0.541890    1.305046   -2.422936
C                -0.130989    3.147647    0.615967
C                -0.179764   -2.248842   -2.072335
C                -4.854677   -0.830435    1.233207
H                -5.856060   -1.060941    1.576020
C                 0.134268   -0.976396   -2.745373
C                 1.124372    3.645760   -1.737705
H                 1.613926    3.820700   -2.684844
C                 0.742564    0.377431   -4.625047
H                 0.950905    0.488732   -5.681948
C                 4.493733    0.810639    1.607684
H                 5.427612    1.184519    2.009539
C                 3.350277    0.769109    2.399358
H                 3.387268    1.107204    3.424822
C                -0.392512   -3.435899   -2.764684
H                -0.364781   -3.460154   -3.844488
C                -0.454243   -3.321314   -0.051631
C                 0.398492   -0.865800   -4.107571
H                 0.350512   -1.729414   -4.755070
C                 0.820496    1.475739   -3.778685
H                 1.076972    2.448673   -4.172634
C                 3.197423   -0.112579   -0.162651
C                -0.674269   -4.554061   -0.661165
H                -0.855179   -5.436593   -0.063122
C                -3.809122   -0.710715    2.142917
H                -3.990509   -0.849481    3.198998
C                -0.649949   -4.599774   -2.047559
H                -0.823344   -5.535438   -2.565129
C                 4.430037    0.341284    0.305627
H                 5.300772    0.313597   -0.334859
C                 0.398736    4.420781    0.408388
H                 0.283322    5.189127    1.160474
C                 1.057995    4.659367   -0.786766
H                 1.496879    5.629611   -0.985301
59
Cl 170
Fe                -0.113299   -0.110151   -0.015776
N                -0.189029   -0.079353    1.937820
C                 0.929841    0.150710    2.647017
C                 0.891894    0.226163    4.038919
C                -0.324387    0.061075    4.688630
C                -1.475625   -0.168522    3.944520
C                -1.376928   -0.232376    2.557400
H                -2.429312   -0.280493    4.439875
H                -0.375673    0.113793    5.769126
H                 1.793847    0.395687    4.609124
Cl                -1.009505    2.905603    2.093007
Cl                -2.967792   -0.053663   -2.205249
Cl                -0.415834   -3.247676    1.708750
Cl                 3.168326   -0.759303   -1.774117
N                -2.271451   -0.248464    0.335142
C                 2.169890    0.280258    1.859616
N                -0.013269    2.148385   -0.247048
N                 0.197580    0.103494   -1.935187
C                -3.289964   -0.333571   -0.512663
C                 0.549899    2.416493   -1.457388
N                -0.215392   -2.186435   -0.701675
C                -4.600415   -0.615820   -0.134610
H                -5.384120   -0.675192   -0.877294
C                -2.532174   -0.410461    1.661044
N                 2.079793   -0.092749    0.552839
C                 0.525223    1.309376   -2.431383
C                -0.118533    3.156604    0.611976
C                -0.173507   -2.247268   -2.060693
C                -4.852821   -0.814088    1.214992
H                -5.855409   -1.045260    1.553806
C                 0.130165   -0.976122   -2.740631
C                 1.094586    3.658248   -1.763017
H                 1.567944    3.834688   -2.718050
C                 0.712835    0.373928   -4.631259
H                 0.911132    0.482162   -5.690406
C                 4.503683    0.778042    1.632922
H                 5.439656    1.137243    2.043204
C                 3.357949    0.733139    2.421012
H                 3.395441    1.054300    3.451853
C                -0.385507   -3.437221   -2.748349
H                -0.365270   -3.464209   -3.828235
C                -0.428509   -3.315273   -0.035473
C                 0.382733   -0.869513   -4.105415
H                 0.335500   -1.736147   -4.748874
C                 0.789395    1.476543   -3.790388
H                 1.034742    2.449567   -4.191049
C                 3.203994   -0.103865   -0.155923
C                -0.646337   -4.550842   -0.640253
H                -0.818185   -5.432613   -0.038438
C                -3.809015   -0.703168    2.127690
H                -3.993039   -0.849589    3.182262
C                -0.632097   -4.600444   -2.026538
H                -0.804510   -5.538375   -2.540307
C                 4.439124    0.331841    0.322802
H                 5.310989    0.308554   -0.316315
C                 0.395749    4.433881    0.391717
H                 0.285664    5.203554    1.143252
C                 1.033267    4.674593   -0.814739
H                 1.459638    5.648260   -1.023534
59
Cl 171
Fe                -0.102561   -0.096845   -0.014262
N                -0.186953   -0.081810    1.937847
C                 0.931496    0.131242    2.653296
C                 0.889554    0.191096    4.045788
C                -0.330405    0.030127    4.689565
C                -1.480805   -0.182265    3.939184
C                -1.377819   -0.233424    2.551755
H                -2.436857   -0.291969    4.430410
H                -0.385057    0.072076    5.770368
H                 1.790776    0.346443    4.621127
Cl                -0.965237    2.910774    2.106276
Cl                -2.959465   -0.014056   -2.214728
Cl                -0.371220   -3.239783    1.725999
Cl                 3.173034   -0.714123   -1.781248
N                -2.265723   -0.230239    0.326103
C                 2.175088    0.260870    1.871374
N                -0.006362    2.156366   -0.250479
N                 0.193775    0.107592   -1.935450
C                -3.283141   -0.305138   -0.524250
C                 0.534653    2.425231   -1.470878
N                -0.197953   -2.180436   -0.688923
C                -4.595572   -0.584955   -0.151002
H                -5.377697   -0.636070   -0.895960
C                -2.530817   -0.399782    1.650350
N                 2.085187   -0.087789    0.557726
C                 0.507439    1.313879   -2.440079
C                -0.106700    3.166470    0.607094
C                -0.165608   -2.245746   -2.048134
C                -4.852065   -0.791817    1.196396
H                -5.856260   -1.021658    1.531323
C                 0.126327   -0.975881   -2.735392
C                 1.060877    3.671634   -1.789906
H                 1.516937    3.849520   -2.753028
C                 0.681750    0.369916   -4.637361
H                 0.869524    0.474806   -5.698757
C                 4.514287    0.740407    1.659508
H                 5.452587    1.082677    2.078840
C                 3.366104    0.691951    2.443690
H                 3.404171    0.993996    3.480229
C                -0.376249   -3.438911   -2.730692
H                -0.364382   -3.468905   -3.810607
C                -0.398192   -3.309082   -0.018111
C                 0.366624   -0.873618   -4.102783
H                 0.320508   -1.743482   -4.741901
C                 0.756557    1.477090   -3.802332
H                 0.989956    2.450085   -4.210014
C                 3.210742   -0.094212   -0.149126
C                -0.613041   -4.547764   -0.617758
H                -0.774233   -5.428809   -0.011956
C                -3.809898   -0.690891    2.111981
H                -3.997002   -0.843923    3.165035
C                -0.610213   -4.601504   -2.003843
H                -0.781188   -5.541934   -2.513496
C                 4.448649    0.320597    0.340764
H                 5.321683    0.302165   -0.296915
C                 0.389694    4.448342    0.373181
H                 0.284619    5.219611    1.123799
C                 1.003799    4.691199   -0.844916
H                 1.415846    5.668617   -1.064682
59
Cl 172
Fe                -0.090254   -0.083774   -0.012127
N                -0.182747   -0.084816    1.938471
C                 0.935648    0.104817    2.660899
C                 0.889030    0.145722    4.053925
C                -0.335349   -0.007573    4.690985
C                -1.485190   -0.196248    3.933643
C                -1.377418   -0.231943    2.545997
H                -2.444012   -0.301425    4.420383
H                -0.393675    0.021095    5.772027
H                 1.789518    0.281285    4.635286
Cl                -0.910631    2.916361    2.123981
Cl                -2.947426    0.029313   -2.225461
Cl                -0.328622   -3.231178    1.745057
Cl                 3.180388   -0.653653   -1.791470
N                -2.257860   -0.206868    0.316492
C                 2.183857    0.231475    1.885695
N                -0.001604    2.166275   -0.254601
N                 0.190757    0.112082   -1.935251
C                -3.274237   -0.267703   -0.536587
C                 0.509445    2.436802   -1.487649
N                -0.176671   -2.174716   -0.674419
C                -4.590205   -0.537371   -0.168095
H                -5.370677   -0.577181   -0.915468
C                -2.528590   -0.380970    1.639209
N                 2.093430   -0.083152    0.563317
C                 0.483908    1.319431   -2.450015
C                -0.099443    3.179406    0.599898
C                -0.149629   -2.245403   -2.033635
C                -4.852395   -0.749220    1.177243
H                -5.859523   -0.971554    1.508393
C                 0.126382   -0.976248   -2.728728
C                 1.005883    3.690754   -1.824958
H                 1.439008    3.871084   -2.798123
C                 0.646396    0.365211   -4.643876
H                 0.821779    0.466347   -5.707750
C                 4.531469    0.678978    1.693754
H                 5.473596    0.994736    2.125121
C                 3.379745    0.628805    2.472361
H                 3.419234    0.904233    3.516147
C                -0.352057   -3.443167   -2.710767
H                -0.344763   -3.477374   -3.790561
C                -0.362650   -3.303231    0.001103
C                 0.352326   -0.878865   -4.098974
H                 0.309964   -1.752613   -4.732922
C                 0.715198    1.477996   -3.815943
H                 0.931195    2.451294   -4.232148
C                 3.220955   -0.085397   -0.140726
C                -0.568128   -4.546172   -0.593165
H                -0.717880   -5.426398    0.016734
C                -3.811643   -0.662803    2.095730
H                -4.003250   -0.819835    3.147304
C                -0.571433   -4.605300   -1.978871
H                -0.735638   -5.549215   -2.484279
C                 4.463449    0.296574    0.363898
H                 5.337953    0.282642   -0.271869
C                 0.366582    4.468991    0.346917
H                 0.264231    5.242808    1.095261
C                 0.948776    4.715600   -0.885916
H                 1.337070    5.699202   -1.120837
59
Cl 173
Fe                -0.076851   -0.070704   -0.010194
N                -0.176463   -0.088562    1.939159
C                 0.941988    0.073273    2.668578
C                 0.890599    0.091968    4.061949
C                -0.338105   -0.053070    4.692310
C                -1.487461   -0.213572    3.928069
C                -1.375144   -0.229844    2.540314
H                -2.448902   -0.314686    4.410435
H                -0.399949   -0.040808    5.773464
H                 1.790249    0.204386    4.649323
Cl                -0.851292    2.919782    2.142479
Cl                -2.932380    0.074346   -2.236406
Cl                -0.289245   -3.221825    1.764960
Cl                 3.191055   -0.580841   -1.802402
N                -2.248269   -0.180316    0.307087
C                 2.195308    0.195962    1.900781
N                 0.000805    2.175853   -0.260107
N                 0.189119    0.116130   -1.935345
C                -3.263867   -0.222597   -0.548422
C                 0.475301    2.449397   -1.507233
N                -0.152341   -2.169341   -0.659127
C                -4.584784   -0.473145   -0.183959
H                -5.363789   -0.498096   -0.933492
C                -2.525286   -0.355608    1.628545
N                 2.104711   -0.078533    0.569351
C                 0.457323    1.324698   -2.461242
C                -0.097587    3.192194    0.590784
C                -0.126764   -2.246286   -2.018196
C                -4.853816   -0.685505    1.159739
H                -5.865128   -0.892819    1.487841
C                 0.131486   -0.977893   -2.721452
C                 0.930359    3.713422   -1.865474
H                 1.334347    3.898159   -2.850232
C                 0.614006    0.358158   -4.650302
H                 0.778103    0.454748   -5.716392
C                 4.552734    0.601596    1.731557
H                 5.499113    0.884279    2.176354
C                 3.396551    0.552019    2.503218
H                 3.437610    0.796050    3.554633
C                -0.316603   -3.449424   -2.689655
H                -0.310715   -3.488736   -3.769223
C                -0.324332   -3.297474    0.021178
C                 0.343968   -0.886272   -4.094322
H                 0.308523   -1.764444   -4.722415
C                 0.672033    1.477422   -3.830528
H                 0.868037    2.450766   -4.256055
C                 3.234814   -0.077347   -0.130895
C                -0.516478   -4.545287   -0.567479
H                -0.655272   -5.424341    0.046673
C                -3.813928   -0.618885    2.080632
H                -4.011275   -0.775902    3.131018
C                -0.521350   -4.610858   -1.952697
H                -0.675461   -5.558778   -2.453759
C                 4.482504    0.263195    0.390093
H                 5.358876    0.252911   -0.243154
C                 0.327262    4.491526    0.316373
H                 0.225739    5.267690    1.062362
C                 0.869233    4.744075   -0.933342
H                 1.224653    5.735753   -1.185718
59
Cl 174
Fe                -0.065214   -0.058047   -0.008713
N                -0.173570   -0.091218    1.939011
C                 0.943920    0.053402    2.673871
C                 0.888436    0.055247    4.067103
C                -0.343291   -0.087953    4.691976
C                -1.491222   -0.230941    3.922307
C                -1.374887   -0.231765    2.534669
H                -2.454600   -0.331817    4.400753
H                -0.408458   -0.088287    5.772999
H                 1.786868    0.153863    4.658718
Cl                -0.807373    2.922742    2.152334
Cl                -2.922239    0.120628   -2.244250
Cl                -0.244185   -3.213816    1.781461
Cl                 3.196703   -0.533244   -1.805527
N                -2.241521   -0.159827    0.298839
C                 2.200518    0.176673    1.911444
N                 0.006546    2.181939   -0.264674
N                 0.186753    0.118819   -1.935531
C                -3.256066   -0.187886   -0.558710
C                 0.456851    2.456416   -1.520709
N                -0.133298   -2.164130   -0.646613
C                -4.579581   -0.431511   -0.198697
H                -5.357118   -0.445007   -0.950043
C                -2.523132   -0.342290    1.618506
N                 2.110892   -0.072655    0.574941
C                 0.439907    1.327317   -2.469526
C                -0.088733    3.199755    0.584969
C                -0.115677   -2.245962   -2.005653
C                -4.853189   -0.651735    1.142670
H                -5.866687   -0.853829    1.467258
C                 0.130105   -0.979062   -2.715937
C                 0.887878    3.725351   -1.891318
H                 1.271388    3.912393   -2.883782
C                 0.585970    0.351675   -4.655154
H                 0.740497    0.444418   -5.723012
C                 4.562609    0.560813    1.755167
H                 5.510787    0.824721    2.207609
C                 3.404057    0.508929    2.523012
H                 3.445550    0.732410    3.578951
C                -0.302151   -3.452501   -2.672015
H                -0.303084   -3.495361   -3.751434
C                -0.292350   -3.291685    0.038032
C                 0.330440   -0.892052   -4.091049
H                 0.296482   -1.773223   -4.714946
C                 0.641383    1.475338   -3.841215
H                 0.826017    2.447984   -4.273216
C                 3.242374   -0.067687   -0.123155
C                -0.480100   -4.542668   -0.545492
H                -0.608388   -5.420617    0.072503
C                -3.814727   -0.599156    2.065966
H                -4.015882   -0.761375    3.114796
C                -0.494393   -4.612930   -1.930275
H                -0.645653   -5.563435   -2.427285
C                 4.492137    0.249910    0.407069
H                 5.369710    0.243890   -0.224577
C                 0.314019    4.503432    0.298459
H                 0.216677    5.280726    1.043820
C                 0.828986    4.758662   -0.962083
H                 1.165880    5.754176   -1.224575
59
Cl 175
Fe                -0.054048   -0.045677   -0.007328
N                -0.171829   -0.093687    1.938478
C                 0.944316    0.035505    2.678624
C                 0.884577    0.020968    4.071439
C                -0.349994   -0.122180    4.690779
C                -1.496093   -0.249476    3.915819
C                -1.375612   -0.234783    2.528473
H                -2.461325   -0.351227    4.390204
H                -0.418672   -0.134989    5.771501
H                 1.781594    0.107399    4.667028
Cl                -0.762020    2.926070    2.161432
Cl                -2.913219    0.167335   -2.251977
Cl                -0.190412   -3.206099    1.797541
Cl                 3.201175   -0.489675   -1.806522
N                -2.235585   -0.140508    0.290215
C                 2.203927    0.160326    1.921439
N                 0.014208    2.187488   -0.268815
N                 0.184112    0.121242   -1.935564
C                -3.248953   -0.154901   -0.569271
C                 0.441998    2.462203   -1.532824
N                -0.113434   -2.158979   -0.634290
C                -4.574718   -0.393485   -0.213823
H                -5.350689   -0.396000   -0.966901
C                -2.521682   -0.331110    1.607944
N                 2.115673   -0.066413    0.580787
C                 0.424103    1.329307   -2.477073
C                -0.076537    3.206578    0.579945
C                -0.106919   -2.245395   -1.993268
C                -4.852701   -0.622688    1.124997
H                -5.868096   -0.821016    1.445954
C                 0.126743   -0.980153   -2.710512
C                 0.852341    3.734808   -1.914282
H                 1.216817    3.923342   -2.913590
C                 0.556901    0.345124   -4.659544
H                 0.701454    0.434117   -5.729115
C                 4.569522    0.527430    1.776222
H                 5.518915    0.775352    2.235113
C                 3.409036    0.472017    2.540841
H                 3.450588    0.676611    3.600604
C                -0.292705   -3.454931   -2.654404
H                -0.303194   -3.501016   -3.733618
C                -0.258057   -3.285932    0.054736
C                 0.314271   -0.897619   -4.087830
H                 0.280261   -1.781507   -4.707825
C                 0.612093    1.472766   -3.851024
H                 0.786903    2.444489   -4.289063
C                 3.248289   -0.057059   -0.115448
C                -0.443922   -4.539737   -0.523519
H                -0.560404   -5.416630    0.098289
C                -3.815860   -0.583305    2.050678
H                -4.020655   -0.751497    3.097838
C                -0.471564   -4.614281   -1.907755
H                -0.622093   -5.567077   -2.400578
C                 4.499349    0.241449    0.422548
H                 5.378026    0.240328   -0.207598
C                 0.307230    4.513513    0.282709
H                 0.214951    5.291969    1.027493
C                 0.797141    4.770419   -0.987461
H                 1.118052    5.768835   -1.258807
59
Cl 176
Fe                -0.043164   -0.033612   -0.006076
N                -0.170152   -0.096823    1.937795
C                 0.944785    0.015333    2.682932
C                 0.881250   -0.018575    4.075062
C                -0.355869   -0.163251    4.689028
C                -1.500321   -0.272575    3.909143
C                -1.376273   -0.238706    2.522288
H                -2.467151   -0.376478    4.379610
H                -0.427696   -0.191477    5.769244
H                 1.777062    0.054128    4.674232
Cl                -0.714974    2.928499    2.170097
Cl                -2.904066    0.210524   -2.259763
Cl                -0.135505   -3.199265    1.813386
Cl                 3.206452   -0.443811   -1.807256
N                -2.229937   -0.121283    0.281890
C                 2.207237    0.142650    1.931016
N                 0.021416    2.192418   -0.273483
N                 0.181834    0.122854   -1.935675
C                -3.242343   -0.120102   -0.579083
C                 0.425407    2.467406   -1.545442
N                -0.092057   -2.154684   -0.621840
C                -4.571066   -0.347946   -0.227290
H                -5.345595   -0.338024   -0.981783
C                -2.520737   -0.317311    1.597994
N                 2.120602   -0.060661    0.586495
C                 0.408221    1.330396   -2.484772
C                -0.065879    3.212929    0.574105
C                -0.095863   -2.245857   -1.980646
C                -4.853931   -0.582284    1.109455
H                -5.871857   -0.771987    1.427590
C                 0.125142   -0.982298   -2.704846
C                 0.812428    3.743975   -1.937971
H                 1.156988    3.934066   -2.943984
C                 0.530201    0.337000   -4.663530
H                 0.665648    0.421927   -5.734620
C                 4.575887    0.494352    1.796830
H                 5.526177    0.726678    2.261979
C                 3.413495    0.434190    2.558102
H                 3.454661    0.619414    3.621445
C                -0.279855   -3.458518   -2.636582
H                -0.299374   -3.507949   -3.715494
C                -0.221918   -3.281005    0.071364
C                 0.300892   -0.904605   -4.084148
H                 0.268051   -1.791371   -4.700034
C                 0.583756    1.468883   -3.860749
H                 0.748540    2.439512   -4.305004
C                 3.254406   -0.045732   -0.107739
C                -0.404822   -4.537750   -0.501655
H                -0.509231   -5.413526    0.123856
C                -3.818306   -0.558730    2.036928
H                -4.027256   -0.729823    3.082762
C                -0.444980   -4.616775   -1.885201
H                -0.593876   -5.571962   -2.373869
C                 4.506398    0.234060    0.437888
H                 5.386238    0.238790   -0.190621
C                 0.295817    4.523494    0.265683
H                 0.207462    5.303286    1.009532
C                 0.759276    4.782177   -1.014026
H                 1.061901    5.783771   -1.294509
59
Cl 177
Fe                -0.031742   -0.021548   -0.004647
N                -0.168248   -0.099445    1.937196
C                 0.945108   -0.002674    2.687289
C                 0.877259   -0.054313    4.078501
C                -0.362542   -0.200330    4.686829
C                -1.504938   -0.293459    3.902066
C                -1.376728   -0.242464    2.515945
H                -2.473538   -0.398639    4.368450
H                -0.437967   -0.242286    5.766345
H                 1.771513    0.005948    4.681316
Cl                -0.667914    2.931850    2.176961
Cl                -2.895231    0.257790   -2.266511
Cl                -0.079082   -3.192633    1.828404
Cl                 3.211966   -0.394765   -1.806943
N                -2.224037   -0.101359    0.273707
C                 2.210456    0.126674    1.940726
N                 0.029475    2.197748   -0.278520
N                 0.179691    0.124688   -1.935643
C                -3.235345   -0.085653   -0.588641
C                 0.410411    2.472458   -1.557769
N                -0.070944   -2.150206   -0.609557
C                -4.566316   -0.307090   -0.240909
H                -5.339321   -0.285408   -0.996715
C                -2.519148   -0.305536    1.587802
N                 2.125599   -0.053052    0.592695
C                 0.393218    1.331441   -2.492216
C                -0.053844    3.219685    0.567869
C                -0.086401   -2.245835   -1.968111
C                -4.853429   -0.550139    1.093219
H                -5.873239   -0.735028    1.408132
C                 0.122847   -0.984099   -2.699074
C                 0.775533    3.752289   -1.960615
H                 1.100853    3.943316   -2.972798
C                 0.503413    0.328826   -4.667190
H                 0.629679    0.409554   -5.739725
C                 4.582104    0.462142    1.817384
H                 5.533213    0.678472    2.288526
C                 3.417726    0.397698    2.575157
H                 3.458317    0.563633    3.641709
C                -0.271076   -3.461142   -2.618965
H                -0.300704   -3.513656   -3.697472
C                -0.187017   -3.275772    0.087536
C                 0.286761   -0.911398   -4.080273
H                 0.254492   -1.800988   -4.692064
C                 0.556110    1.464852   -3.870104
H                 0.711381    2.434257   -4.320424
C                 3.260649   -0.032645   -0.099412
C                -0.369625   -4.534976   -0.480392
H                -0.462758   -5.409539    0.148580
C                -3.819257   -0.541054    2.022484
H                -4.031677   -0.718234    3.066577
C                -0.423720   -4.618126   -1.863083
H                -0.573034   -5.575310   -2.347695
C                 4.513484    0.227718    0.453636
H                 5.394580    0.238079   -0.173032
C                 0.287305    4.533200    0.249128
H                 0.203312    5.314316    0.992087
C                 0.725185    4.792967   -1.039381
H                 1.010751    5.797157   -1.328332
59
Cl 178
Fe                -0.019398   -0.009871   -0.002892
N                -0.165760   -0.102080    1.936710
C                 0.945524   -0.018577    2.691889
C                 0.872782   -0.086605    4.081973
C                -0.369851   -0.234406    4.684232
C                -1.509717   -0.313433    3.894428
C                -1.376643   -0.247107    2.509246
H                -2.480258   -0.419767    4.356397
H                -0.449385   -0.288691    5.762895
H                 1.765126   -0.037158    4.688566
Cl                -0.616482    2.935490    2.183343
Cl                -2.885642    0.313305   -2.271742
Cl                -0.024397   -3.186406    1.842913
Cl                 3.218129   -0.344454   -1.804644
N                -2.217226   -0.080267    0.265483
C                 2.213679    0.113675    1.950788
N                 0.040675    2.202899   -0.283383
N                 0.178179    0.126422   -1.935201
C                -3.227133   -0.050723   -0.598352
C                 0.398587    2.476895   -1.569500
N                -0.051283   -2.145778   -0.597140
C                -4.559591   -0.271846   -0.255792
H                -5.330879   -0.238795   -1.012938
C                -2.516377   -0.297077    1.576803
N                 2.130971   -0.043485    0.599763
C                 0.380150    1.332042   -2.499130
C                -0.037611    3.226259    0.561856
C                -0.079912   -2.245467   -1.955345
C                -4.850439   -0.529097    1.074725
H                -5.871473   -0.714307    1.385460
C                 0.119319   -0.985822   -2.692932
C                 0.742702    3.759431   -1.982207
H                 1.048687    3.950916   -3.000278
C                 0.476094    0.320205   -4.670310
H                 0.592700    0.396622   -5.744253
C                 4.587731    0.435609    1.837670
H                 5.539288    0.637459    2.314294
C                 3.421451    0.366150    2.591983
H                 3.461028    0.513788    3.661269
C                -0.268665   -3.462817   -2.601193
H                -0.309534   -3.518114   -3.679167
C                -0.155614   -3.270404    0.103572
C                 0.270813   -0.918309   -4.075996
H                 0.237575   -1.810601   -4.683750
C                 0.529823    1.460210   -3.878855
H                 0.676555    2.428186   -4.335117
C                 3.267240   -0.016910   -0.090162
C                -0.341498   -4.531461   -0.459406
H                -0.424975   -5.404692    0.172757
C                -3.818178   -0.533155    2.006101
H                -4.033564   -0.720810    3.047743
C                -0.410916   -4.618290   -1.841047
H                -0.563407   -5.576968   -2.321697
C                 4.520469    0.225823    0.469756
H                 5.402869    0.242259   -0.154924
C                 0.284051    4.542170    0.233355
H                 0.205382    5.324581    0.975532
C                 0.696249    4.802490   -1.063556
H                 0.965548    5.808820   -1.360551
59
Cl 179
Fe                -0.019600   -0.010274   -0.002428
N                -0.217703   -0.125204    1.930481
C                 0.874603   -0.065539    2.716561
C                 0.765393   -0.160161    4.102154
C                -0.494049   -0.307465    4.668852
C                -1.613055   -0.360903    3.848050
C                -1.443583   -0.271240    2.467651
H                -2.596465   -0.463528    4.282518
H                -0.602890   -0.379728    5.743868
H                 1.641623   -0.128226    4.732905
Cl                -0.409189    2.937601    2.181931
Cl                -2.879331    0.501168   -2.312487
Cl                 0.133528   -3.184624    1.895801
Cl                 3.212602   -0.167154   -1.753596
N                -2.240559   -0.022848    0.211903
C                 2.159447    0.073696    2.008649
N                 0.083588    2.188971   -0.317441
N                 0.146505    0.093879   -1.939082
C                -3.236838    0.041318   -0.666352
C                 0.359960    2.450482   -1.625812
N                -0.011962   -2.165178   -0.551591
C                -4.572944   -0.209276   -0.358345
H                -5.331029   -0.146393   -1.126829
C                -2.562681   -0.296764    1.507536
N                 2.098778   -0.011181    0.650243
C                 0.328328    1.289142   -2.532572
C                 0.035575    3.222557    0.517447
C                -0.095541   -2.282507   -1.906681
C                -4.884499   -0.532370    0.952421
H                -5.908542   -0.743588    1.235523
C                 0.079265   -1.034095   -2.671644
C                 0.638380    3.736192   -2.077748
H                 0.874381    3.920417   -3.115452
C                 0.383645    0.232479   -4.683464
H                 0.477659    0.286862   -5.760965
C                 4.541297    0.350925    1.952011
H                 5.488489    0.505140    2.454407
C                 3.361138    0.265957    2.682180
H                 3.385581    0.354536    3.758401
C                -0.315673   -3.506732   -2.528563
H                -0.403400   -3.574825   -3.602929
C                -0.084698   -3.282072    0.166189
C                 0.199917   -0.994406   -4.059251
H                 0.161705   -1.899395   -4.647628
C                 0.447085    1.389157   -3.917335
H                 0.580820    2.347318   -4.397724
C                 3.245900    0.038448   -0.019893
C                -0.298634   -4.549285   -0.373235
H                -0.354914   -5.414667    0.272567
C                -3.868925   -0.566118    1.901658
H                -4.100826   -0.803649    2.929517
C                -0.429694   -4.652495   -1.748849
H                -0.606495   -5.616136   -2.210879
C                 4.493563    0.222476    0.572834
H                 5.386614    0.260038   -0.035557
C                 0.296671    4.541370    0.150612
H                 0.246122    5.332671    0.885811
C                 0.615582    4.792645   -1.174318
H                 0.833689    5.801560   -1.502777
59
Cl 180
Fe                -0.018140   -0.009896   -0.002516
N                -0.196659   -0.118559    1.932077
C                 0.903499   -0.050061    2.705618
C                 0.809566   -0.139039    4.092920
C                -0.442967   -0.290405    4.673791
C                -1.570667   -0.352700    3.865434
C                -1.416253   -0.267322    2.483225
H                -2.548800   -0.459916    4.310741
H                -0.539608   -0.359682    5.750178
H                 1.692606   -0.101436    4.713823
Cl                -0.517778    2.934291    2.173453
Cl                -2.877608    0.443366   -2.295284
Cl                 0.060770   -3.186466    1.883991
Cl                 3.217163   -0.246752   -1.775978
N                -2.229044   -0.044220    0.232566
C                 2.181530    0.089264    1.984069
N                 0.059462    2.189302   -0.308563
N                 0.160385    0.098770   -1.937162
C                -3.230237    0.011366   -0.640416
C                 0.375659    2.453497   -1.607526
N                -0.033488   -2.161602   -0.563436
C                -4.565222   -0.228811   -0.320377
H                -5.328141   -0.173876   -1.084690
C                -2.543035   -0.300275    1.533607
N                 2.112629   -0.026993    0.628124
C                 0.350557    1.297073   -2.521518
C                -0.005092    3.219918    0.528964
C                -0.091925   -2.275144   -1.920065
C                -4.869498   -0.532001    0.997152
H                -5.892666   -0.734182    1.289823
C                 0.094570   -1.024311   -2.677193
C                 0.685273    3.737051   -2.044265
H                 0.955555    3.922323   -3.073459
C                 0.420267    0.253959   -4.678387
H                 0.522638    0.314782   -5.754779
C                 4.559738    0.390351    1.905208
H                 5.508237    0.567277    2.397559
C                 3.385048    0.310072    2.644975
H                 3.414860    0.424579    3.718633
C                -0.298172   -3.498083   -2.549512
H                -0.364160   -3.563502   -3.625618
C                -0.120470   -3.280292    0.149699
C                 0.226907   -0.976199   -4.063430
H                 0.188952   -1.877119   -4.658012
C                 0.481000    1.405760   -3.904548
H                 0.620019    2.367050   -4.377226
C                 3.255646    0.013769   -0.049847
C                -0.322465   -4.546228   -0.397070
H                -0.391241   -5.413309    0.245236
C                -3.847976   -0.557837    1.940093
H                -4.074013   -0.779385    2.972825
C                -0.425777   -4.646042   -1.775409
H                -0.591970   -5.608726   -2.243332
C                 4.504985    0.225701    0.530316
H                 5.394021    0.255159   -0.084362
C                 0.285103    4.536729    0.176780
H                 0.219939    5.325642    0.913379
C                 0.650147    4.789285   -1.135944
H                 0.892870    5.796516   -1.452127
59
Br 140
Fe                 0.374486    0.589033    0.104260
N                 0.335212   -0.069948    1.949558
C                -0.842112   -0.285200    2.552080
C                -0.894146   -0.696538    3.880534
C                 0.304885   -0.831300    4.576740
C                 1.517716   -0.587388    3.940052
C                 1.500663   -0.223720    2.595268
H                 2.449755   -0.710373    4.473341
H                 0.293170   -1.130799    5.617414
H                -1.841580   -0.875554    4.370027
C                -1.082548   -1.028007   -2.094753
Br                 1.055314   -3.517381    1.878433
Br                 3.117176   -0.098686   -2.310606
Br                 1.914445    3.440970    1.203298
Br                -2.450799    2.607929   -1.397452
N                 2.402806    0.071689    0.396979
C                -2.001102    0.030379    1.707401
N                -0.306310   -2.202815   -0.150897
N                -0.303110    0.035663   -1.849173
C                 3.438191    0.028468   -0.442101
C                -1.343032   -1.959428   -0.974628
N                 0.956791    2.241412   -1.114951
C                 4.771607   -0.006570   -0.029398
H                 5.566169   -0.016336   -0.762396
C                 2.680199   -0.062869    1.732918
N                -1.710816    0.791374    0.606351
C                -0.486437   -3.077461    0.816303
C                 0.711895    2.121177   -2.442997
C                 5.039238   -0.047023    1.328814
H                 6.061909   -0.064604    1.685088
C                -0.048679    0.915453   -2.838863
C                -2.593029   -2.549644   -0.801191
H                -3.411667   -2.308227   -1.466423
C                -1.329985   -0.385523   -4.391057
H                -1.722821   -0.554372   -5.386361
C                -4.338344    0.033232    1.204102
H                -5.352759   -0.287940    1.406052
C                -3.288011   -0.375352    2.020502
H                -3.465189   -1.007337    2.879552
C                 1.141963    3.087007   -3.345232
H                 0.955708    2.980348   -4.403919
C                 1.612792    3.310355   -0.679423
C                -0.534088    0.723139   -4.130591
H                -0.322481    1.433499   -4.916760
C                -1.622977   -1.267031   -3.358929
H                -2.238467   -2.140884   -3.526605
C                -2.747784    1.264010   -0.086299
C                 2.078098    4.325385   -1.509205
H                 2.607580    5.175339   -1.101798
C                 3.974921   -0.108589    2.223419
H                 4.154051   -0.191882    3.286097
C                 1.833779    4.197215   -2.870581
H                 2.181088    4.959104   -3.557963
C                -4.072944    0.893835    0.150992
H                -4.865829    1.288245   -0.469094
C                -1.693429   -3.719063    1.095411
H                -1.780988   -4.414931    1.918644
C                -2.769916   -3.427496    0.265866
H                -3.735062   -3.885766    0.446479
59
Br 141
Fe                 0.368030    0.576221    0.101853
N                 0.337681   -0.063357    1.953656
C                -0.837920   -0.276508    2.560386
C                -0.885989   -0.679011    3.891672
C                 0.315106   -0.808139    4.585456
C                 1.526104   -0.568535    3.943634
C                 1.505015   -0.213680    2.596517
H                 2.459728   -0.688435    4.474876
H                 0.306442   -1.100702    5.628135
H                -1.831890   -0.856112    4.384853
C                -1.082571   -1.027708   -2.102371
Br                 1.032519   -3.503092    1.891666
Br                 3.104461   -0.127811   -2.315899
Br                 1.904034    3.428993    1.215827
Br                -2.460793    2.585885   -1.405301
N                 2.399189    0.061852    0.392602
C                -1.999655    0.030176    1.715881
N                -0.318349   -2.194964   -0.149515
N                -0.303244    0.035083   -1.852686
C                 3.431837    0.013184   -0.449382
C                -1.348792   -1.958777   -0.983406
N                 0.956372    2.236556   -1.109784
C                 4.766734   -0.017339   -0.041068
H                 5.558751   -0.032202   -0.776721
C                 2.681444   -0.060433    1.728686
N                -1.713329    0.782568    0.607836
C                -0.501818   -3.070818    0.816200
C                 0.715818    2.120407   -2.438815
C                 5.039103   -0.046562    1.316511
H                 6.063011   -0.060352    1.669394
C                -0.043486    0.915743   -2.840202
C                -2.597075   -2.555434   -0.820230
H                -3.411121   -2.319194   -1.492906
C                -1.317692   -0.383585   -4.399482
H                -1.705410   -0.551726   -5.396906
C                -4.338124    0.026048    1.218174
H                -5.351573   -0.295076    1.425013
C                -3.285201   -0.374943    2.035131
H                -3.459519   -1.000180    2.899680
C                 1.147818    3.089554   -3.336655
H                 0.964550    2.986441   -4.396222
C                 1.609558    3.304649   -0.668602
C                -0.522577    0.724623   -4.134356
H                -0.306272    1.435192   -4.919080
C                -1.616677   -1.265541   -3.369465
H                -2.231880   -2.138814   -3.541024
C                -2.752668    1.249792   -0.085028
C                 2.076503    4.323028   -1.493374
H                 2.603432    5.172395   -1.081431
C                 3.977868   -0.101161    2.215172
H                 4.160570   -0.174656    3.277981
C                 1.836869    4.198943   -2.856007
H                 2.185425    4.963595   -3.539684
C                -4.076715    0.879790    0.158525
H                -4.871789    1.269031   -0.462021
C                -1.707481   -3.719520    1.084325
H                -1.798156   -4.416203    1.906526
C                -2.778458   -3.433696    0.245739
H                -3.742584   -3.897260    0.418048
59
Br 142
Fe                 0.361476    0.563391    0.099259
N                 0.340049   -0.056380    1.957247
C                -0.833790   -0.267216    2.568323
C                -0.877854   -0.660754    3.902394
C                 0.325324   -0.784355    4.593639
C                 1.534445   -0.549333    3.946589
C                 1.509281   -0.203393    2.597181
H                 2.469663   -0.666314    4.475704
H                 0.319756   -1.069875    5.638294
H                -1.822201   -0.835744    4.399325
C                -1.082245   -1.027927   -2.110150
Br                 1.010174   -3.488601    1.904768
Br                 3.091702   -0.156908   -2.321488
Br                 1.891656    3.416032    1.229438
Br                -2.470814    2.564225   -1.413241
N                 2.395447    0.051847    0.387822
C                -1.998329    0.030664    1.724212
N                -0.330081   -2.187262   -0.148246
N                -0.303352    0.034143   -1.856179
C                 3.425345   -0.002503   -0.457035
C                -1.354105   -1.958637   -0.992353
N                 0.955405    2.231334   -1.104271
C                 4.761699   -0.028935   -0.053170
H                 5.551157   -0.049137   -0.791436
C                 2.682576   -0.058181    1.723904
N                -1.715972    0.774150    0.609128
C                -0.516729   -3.064229    0.816094
C                 0.719514    2.119436   -2.434307
C                 5.038822   -0.046995    1.303662
H                 6.063955   -0.057304    1.653103
C                -0.038256    0.915757   -2.841425
C                -2.600444   -2.561907   -0.839355
H                -3.409842   -2.331049   -1.519454
C                -1.304697   -0.382168   -4.408038
H                -1.687001   -0.549698   -5.407647
C                -4.338102    0.020183    1.232606
H                -5.350631   -0.300524    1.444547
C                -3.282571   -0.373339    2.049948
H                -3.454032   -0.991574    2.920084
C                 1.153466    3.092158   -3.327422
H                 0.973477    2.992787   -4.387925
C                 1.605334    3.298597   -0.656932
C                -0.510676    0.725758   -4.138078
H                -0.289589    1.436592   -4.921261
C                -1.609700   -1.264664   -3.380244
H                -2.224351   -2.137500   -3.555857
C                -2.757671    1.236133   -0.083824
C                 2.073848    4.320586   -1.476328
H                 2.597831    5.169441   -1.059571
C                 3.980686   -0.094261    2.206315
H                 4.166968   -0.157870    3.269155
C                 1.839316    4.200761   -2.840308
H                 2.189119    4.968400   -3.519996
C                -4.080631    0.866740    0.166251
H                -4.877883    1.250913   -0.454656
C                -1.720850   -3.720111    1.073373
H                -1.814535   -4.417469    1.894658
C                -2.786222   -3.440373    0.225697
H                -3.749167   -3.909315    0.389808
59
Br 143
Fe                 0.354401    0.550524    0.096689
N                 0.341651   -0.049875    1.960566
C                -0.830465   -0.258033    2.576017
C                -0.870679   -0.642443    3.912830
C                 0.334502   -0.760631    4.601595
C                 1.541782   -0.530395    3.949408
C                 1.512677   -0.193597    2.597720
H                 2.478539   -0.644261    4.476501
H                 0.331923   -1.038920    5.648215
H                -1.813529   -0.815013    4.413454
C                -1.081961   -1.027839   -2.117906
Br                 0.991234   -3.474154    1.915511
Br                 3.078986   -0.185185   -2.326598
Br                 1.880856    3.404129    1.242257
Br                -2.481250    2.542649   -1.421137
N                 2.391285    0.041760    0.383318
C                -1.997790    0.031342    1.732470
N                -0.340322   -2.179365   -0.147865
N                -0.303603    0.033606   -1.859731
C                 3.418570   -0.018181   -0.464192
C                -1.358500   -1.958505   -1.001344
N                 0.954536    2.226493   -1.098867
C                 4.756283   -0.041004   -0.064591
H                 5.543316   -0.066414   -0.805275
C                 2.682987   -0.056561    1.719278
N                -1.719365    0.765877    0.610470
C                -0.529137   -3.057614    0.815124
C                 0.723038    2.118784   -2.429885
C                 5.037885   -0.048560    1.291438
H                 6.064157   -0.055822    1.637610
C                -0.033443    0.916269   -2.842613
C                -2.602462   -2.568799   -0.857672
H                -3.407667   -2.343503   -1.544557
C                -1.292709   -0.380019   -4.416253
H                -1.669984   -0.546752   -5.417900
C                -4.338882    0.015035    1.247122
H                -5.350528   -0.305030    1.464220
C                -3.280794   -0.371200    2.064757
H                -3.449502   -0.982394    2.940392
C                 1.159113    3.094698   -3.318547
H                 0.982223    2.998876   -4.379919
C                 1.601777    3.292718   -0.645828
C                -0.499719    0.727577   -4.141581
H                -0.274220    1.438819   -4.923150
C                -1.603207   -1.263332   -3.390789
H                -2.217171   -2.135816   -3.570440
C                -2.763325    1.222700   -0.082588
C                 2.072083    4.317960   -1.460197
H                 2.593600    5.166106   -1.038907
C                 3.982678   -0.088603    2.197787
H                 4.172351   -0.142945    3.260550
C                 1.842321    4.202318   -2.825390
H                 2.193555    4.972628   -3.501314
C                -4.085248    0.854208    0.174026
H                -4.884612    1.233402   -0.447219
C                -1.731267   -3.720884    1.062525
H                -1.827160   -4.418932    1.882961
C                -2.791618   -3.447541    0.206566
H                -3.753027   -3.922134    0.363206
59
Br 144
Fe                 0.346965    0.537641    0.094181
N                 0.342666   -0.044028    1.963770
C                -0.827826   -0.249935    2.583256
C                -0.864395   -0.625795    3.922563
C                 0.342642   -0.738692    4.609023
C                 1.548157   -0.512772    3.952100
C                 1.515361   -0.184527    2.598343
H                 2.486351   -0.623600    4.477306
H                 0.342876   -1.010189    5.657432
H                -1.805817   -0.796217    4.426606
C                -1.081936   -1.027081   -2.125361
Br                 0.974860   -3.460400    1.923979
Br                 3.067274   -0.211342   -2.330765
Br                 1.873117    3.393803    1.253201
Br                -2.492195    2.520945   -1.428566
N                 2.387137    0.032021    0.379480
C                -1.997923    0.031214    1.740391
N                -0.349511   -2.171306   -0.148154
N                -0.303858    0.033666   -1.863296
C                 3.412119   -0.032788   -0.470302
C                -1.362454   -1.957823   -1.010001
N                 0.954391    2.222112   -1.094089
C                 4.751041   -0.051843   -0.074566
H                 5.535917   -0.081876   -0.817361
C                 2.682942   -0.055107    1.715245
N                -1.723479    0.757055    0.611792
C                -0.539855   -3.050848    0.813617
C                 0.726656    2.118393   -2.425970
C                 5.036631   -0.049516    1.280668
H                 6.063912   -0.053632    1.623900
C                -0.029142    0.917362   -2.843859
C                -2.603979   -2.574767   -0.874571
H                -3.405437   -2.354773   -1.567511
C                -1.282439   -0.376926   -4.423857
H                -1.655398   -0.542655   -5.427281
C                -4.340300    0.009217    1.261263
H                -5.351053   -0.310237    1.483392
C                -3.279680   -0.369990    2.079021
H                -3.445647   -0.974439    2.959853
C                 1.165076    3.096800   -3.310805
H                 0.990780    3.004144   -4.372908
C                 1.599946    3.287051   -0.636251
C                -0.490148    0.730150   -4.144851
H                -0.260692    1.441859   -4.924851
C                -1.597829   -1.261153   -3.400647
H                -2.211325   -2.133188   -3.583988
C                -2.769660    1.208949   -0.081225
C                 2.072415    4.314844   -1.446265
H                 2.592310    5.162028   -1.021036
C                 3.984059   -0.083034    2.190256
H                 4.176781   -0.128536    3.252888
C                 1.846697    4.203100   -2.812465
H                 2.199612    4.975529   -3.485096
C                -4.090523    0.841330    0.181763
H                -4.891988    1.215706   -0.439692
C                -1.739944   -3.720932    1.052339
H                -1.837547   -4.419583    1.872052
C                -2.795860   -3.453653    0.189064
H                -3.755683   -3.933514    0.339177
59
Br 145
Fe                 0.339298    0.525058    0.091741
N                 0.343143   -0.037991    1.966879
C                -0.825756   -0.241748    2.590306
C                -0.858759   -0.609130    3.932014
C                 0.350063   -0.716777    4.616233
C                 1.553832   -0.495189    3.954694
C                 1.517443   -0.175461    2.598938
H                 2.493422   -0.602959    4.478056
H                 0.353034   -0.981522    5.666366
H                -1.798767   -0.777474    4.439373
C                -1.081907   -1.025846   -2.132587
Br                 0.960450   -3.446371    1.931401
Br                 3.055683   -0.236417   -2.334496
Br                 1.866849    3.384459    1.263302
Br                -2.504054    2.498707   -1.436106
N                 2.382806    0.022569    0.375954
C                -1.998637    0.030963    1.748153
N                -0.357793   -2.162895   -0.148730
N                -0.304066    0.034205   -1.866772
C                 3.405571   -0.047182   -0.475937
C                -1.365765   -1.956957   -1.018531
N                 0.954634    2.218203   -1.089523
C                 4.745628   -0.063118   -0.083917
H                 5.528444   -0.097865   -0.828673
C                 2.682446   -0.053775    1.711442
N                -1.728309    0.748064    0.613049
C                -0.549065   -3.043869    0.811808
C                 0.730344    2.118353   -2.422202
C                 5.034986   -0.051430    1.270488
H                 6.063212   -0.052959    1.610917
C                -0.025196    0.919044   -2.844982
C                -2.604524   -2.580911   -0.890945
H                -3.402424   -2.366463   -1.589685
C                -1.273412   -0.372832   -4.430931
H                -1.642644   -0.537276   -5.435939
C                -4.342286    0.002977    1.275278
H                -5.352090   -0.315946    1.502461
C                -3.279083   -0.369079    2.093075
H                -3.442270   -0.966783    2.979020
C                 1.171371    3.098802   -3.303545
H                 0.999484    3.009075   -4.366319
C                 1.599056    3.281682   -0.627346
C                -0.481651    0.733618   -4.147769
H                -0.248715    1.446014   -4.926112
C                -1.593076   -1.258236   -3.410039
H                -2.206121   -2.129817   -3.596968
C                -2.776750    1.194841   -0.079916
C                 2.074037    4.311580   -1.433366
H                 2.592816    5.157619   -1.004497
C                 3.984906   -0.078204    2.183099
H                 4.180538   -0.115319    3.245520
C                 1.852058    4.203551   -2.800474
H                 2.206920    4.977725   -3.470074
C                -4.096498    0.828001    0.189425
H                -4.900111    1.197455   -0.432198
C                -1.746806   -3.720960    1.042348
H                -1.845669   -4.420209    1.861391
C                -2.798551   -3.460010    0.172131
H                -3.756550   -3.945364    0.316047
59
Br 146
Fe                 0.331547    0.512839    0.089393
N                 0.343233   -0.031213    1.969953
C                -0.824067   -0.232394    2.597376
C                -0.853544   -0.590974    3.941520
C                 0.357040   -0.693484    4.623458
C                 1.559091   -0.476716    3.957238
C                 1.519127   -0.165891    2.599474
H                 2.500078   -0.581425    4.478734
H                 0.362723   -0.951195    5.675331
H                -1.792155   -0.756871    4.452247
C                -1.081873   -1.024424   -2.139693
Br                 0.947198   -3.431369    1.938800
Br                 3.043385   -0.262210   -2.338101
Br                 1.861431    3.375386    1.273430
Br                -2.516785    2.476132   -1.444273
N                 2.378093    0.012993    0.372497
C                -1.999698    0.031668    1.755970
N                -0.365540   -2.153960   -0.149265
N                -0.304421    0.034998   -1.869989
C                 3.398539   -0.062527   -0.481538
C                -1.368500   -1.956284   -1.027120
N                 0.955018    2.214738   -1.084716
C                 4.739713   -0.076468   -0.093312
H                 5.520415   -0.116576   -0.840016
C                 2.681561   -0.052723    1.707590
N                -1.733548    0.739571    0.614178
C                -0.557059   -3.036806    0.809768
C                 0.733849    2.118758   -2.418126
C                 5.032905   -0.055682    1.260184
H                 6.062087   -0.055553    1.597732
C                -0.021377    0.921099   -2.845761
C                -2.603772   -2.588521   -0.907721
H                -3.398166   -2.380261   -1.612278
C                -1.264515   -0.368257   -4.437749
H                -1.630037   -0.531307   -5.444335
C                -4.344657   -0.002397    1.289692
H                -5.353491   -0.320597    1.522174
C                -3.278789   -0.366987    2.107492
H                -3.439090   -0.957493    2.998783
C                 1.177199    3.101360   -3.296005
H                 1.007469    3.014690   -4.359398
C                 1.598356    3.276759   -0.618303
C                -0.473236    0.737487   -4.150353
H                -0.236764    1.450541   -4.927020
C                -1.588392   -1.254948   -3.419286
H                -2.200935   -2.126059   -3.609910
C                -2.784311    1.180831   -0.078825
C                 2.075545    4.308834   -1.420373
H                 2.593295    5.153715   -0.987977
C                 3.985362   -0.074787    2.175805
H                 4.183913   -0.103860    3.237928
C                 1.856947    4.204583   -2.788310
H                 2.213487    4.980584   -3.454907
C                -4.102918    0.814921    0.197109
H                -4.908708    1.179173   -0.424761
C                -1.751703   -3.722183    1.031725
H                -1.851227   -4.422405    1.849846
C                -2.799275   -3.468366    0.154480
H                -3.754884   -3.960266    0.291841
59
Br 147
Fe                 0.323878    0.500468    0.086906
N                 0.343134   -0.024143    1.972723
C                -0.822543   -0.222608    2.604202
C                -0.848461   -0.572497    3.950684
C                 0.363872   -0.670279    4.630230
C                 1.564177   -0.458493    3.959332
C                 1.520635   -0.156330    2.599685
H                 2.506559   -0.560459    4.478870
H                 0.372282   -0.921131    5.683743
H                -1.785665   -0.735815    4.464789
C                -1.081759   -1.023254   -2.146507
Br                 0.934177   -3.416646    1.946261
Br                 3.031399   -0.287968   -2.341594
Br                 1.855080    3.367346    1.283656
Br                -2.529285    2.453767   -1.452713
N                 2.373485    0.003325    0.369037
C                -2.000959    0.033220    1.763796
N                -0.373224   -2.145443   -0.149647
N                -0.304754    0.035559   -1.872900
C                 3.391666   -0.078051   -0.487023
C                -1.370897   -1.956278   -1.035717
N                 0.955363    2.211349   -1.079686
C                 4.733898   -0.090122   -0.102471
H                 5.512556   -0.135765   -0.850987
C                 2.680602   -0.051703    1.703666
N                -1.738921    0.731593    0.615277
C                -0.564690   -3.030561    0.807591
C                 0.737393    2.118977   -2.413810
C                 5.030777   -0.060095    1.250083
H                 6.060874   -0.058350    1.584841
C                -0.017647    0.923015   -2.846188
C                -2.602261   -2.597483   -0.924985
H                -3.392915   -2.395647   -1.635568
C                -1.256024   -0.363594   -4.444123
H                -1.618048   -0.525106   -5.452215
C                -4.347328   -0.005854    1.304709
H                -5.355281   -0.322751    1.542762
C                -3.278784   -0.363431    2.122204
H                -3.436267   -0.946594    3.018824
C                 1.183144    3.103549   -3.288377
H                 1.015763    3.019669   -4.352389
C                 1.597308    3.272140   -0.609170
C                -0.465265    0.741447   -4.152473
H                -0.225532    1.455330   -4.927364
C                -1.583744   -1.251794   -3.428210
H                -2.195564   -2.122565   -3.622641
C                -2.791961    1.167746   -0.077560
C                 2.076681    4.306253   -1.407457
H                 2.593129    5.150173   -0.971631
C                 3.985702   -0.071325    2.168561
H                 4.187101   -0.092156    3.230330
C                 1.861781    4.205406   -2.776229
H                 2.220047    4.983082   -3.439947
C                -4.109520    0.803522    0.205359
H                -4.917486    1.162938   -0.416500
C                -1.755797   -3.724898    1.020463
H                -1.855804   -4.426424    1.837396
C                -2.799016   -3.478504    0.136007
H                -3.751891   -3.977532    0.266425
59
Br 148
Fe                 0.302934    0.491980    0.089185
N                 0.331244   -0.006965    1.982362
C                -0.830422   -0.175474    2.629524
C                -0.847159   -0.500930    3.982616
C                 0.369876   -0.602801    4.652373
C                 1.565912   -0.417311    3.966467
C                 1.512889   -0.140800    2.601829
H                 2.511839   -0.517439    4.479790
H                 0.385227   -0.833895    5.710326
H                -1.780994   -0.640837    4.509414
C                -1.072490   -1.039822   -2.162812
Br                 0.915015   -3.377503    1.981418
Br                 2.993815   -0.326598   -2.350459
Br                 1.840329    3.352357    1.303281
Br                -2.543149    2.447961   -1.464474
N                 2.352789   -0.015836    0.363293
C                -2.015239    0.092460    1.802038
N                -0.383851   -2.134197   -0.141566
N                -0.317523    0.030524   -1.872961
C                 3.365031   -0.115785   -0.497899
C                -1.353111   -1.994144   -1.068235
N                 0.942350    2.207261   -1.066328
C                 4.709258   -0.144973   -0.121364
H                 5.482669   -0.206029   -0.874206
C                 2.667431   -0.063604    1.696220
N                -1.755535    0.755486    0.632028
C                -0.556801   -3.050604    0.789975
C                 0.723167    2.121494   -2.400363
C                 5.014784   -0.111472    1.229117
H                 6.046754   -0.123698    1.557861
C                -0.026211    0.924365   -2.840380
C                -2.542280   -2.718535   -1.021803
H                -3.314001   -2.557271   -1.762651
C                -1.226543   -0.369815   -4.460392
H                -1.572400   -0.532009   -5.474034
C                -4.372395    0.121620    1.396549
H                -5.384873   -0.152929    1.666097
C                -3.297393   -0.252836    2.197684
H                -3.453987   -0.807407    3.112411
C                 1.165214    3.113021   -3.269358
H                 0.997310    3.036103   -4.333729
C                 1.580881    3.267304   -0.589862
C                -0.455636    0.744648   -4.152649
H                -0.213802    1.464275   -4.921416
C                -1.550850   -1.269288   -3.454355
H                -2.140392   -2.151203   -3.665615
C                -2.809986    1.206822   -0.049213
C                 2.055866    4.307966   -1.382106
H                 2.569618    5.151156   -0.941694
C                 3.975115   -0.099863    2.153376
H                 4.182955   -0.116985    3.213861
C                 1.840096    4.214325   -2.751227
H                 2.194677    4.997266   -3.410730
C                -4.132392    0.894645    0.271976
H                -4.941685    1.266463   -0.340825
C                -1.706227   -3.827468    0.937140
H                -1.791555   -4.553364    1.734180
C                -2.725150   -3.632772    0.012749
H                -3.645843   -4.198816    0.089893
59
Br 149
Fe                 0.295014    0.479448    0.086749
N                 0.331478    0.000596    1.984669
C                -0.828062   -0.163174    2.636967
C                -0.840233   -0.479017    3.992395
C                 0.378992   -0.578064    4.658510
C                 1.572760   -0.399324    3.966930
C                 1.515112   -0.131180    2.600825
H                 2.520472   -0.498009    4.477240
H                 0.397839   -0.802226    5.717898
H                -1.772237   -0.614509    4.523525
C                -1.072347   -1.039388   -2.169586
Br                 0.894844   -3.363903    1.991848
Br                 2.981518   -0.354451   -2.354714
Br                 1.824191    3.350372    1.316570
Br                -2.558628    2.419850   -1.476042
N                 2.348117   -0.025620    0.358778
C                -2.016154    0.096762    1.811412
N                -0.394847   -2.127106   -0.141390
N                -0.317415    0.029796   -1.875123
C                 3.357936   -0.131979   -0.504434
C                -1.356564   -1.995226   -1.077462
N                 0.940686    2.204792   -1.059237
C                 4.703241   -0.159078   -0.131750
H                 5.474411   -0.226409   -0.886356
C                 2.666765   -0.062067    1.691005
N                -1.761337    0.747404    0.633445
C                -0.568416   -3.046005    0.787837
C                 0.727716    2.120835   -2.394383
C                 5.012786   -0.115040    1.217550
H                 6.045732   -0.125272    1.543304
C                -0.021169    0.925284   -2.839591
C                -2.540288   -2.728957   -1.041713
H                -3.306838   -2.573713   -1.789145
C                -1.216703   -0.364807   -4.466435
H                -1.558867   -0.524744   -5.481686
C                -4.374751    0.119584    1.413926
H                -5.386028   -0.152999    1.689932
C                -3.296623   -0.245318    2.215231
H                -3.449671   -0.790233    3.136338
C                 1.174412    3.113125   -3.260294
H                 1.011781    3.037447   -4.325593
C                 1.575904    3.264686   -0.578416
C                -0.445858    0.748337   -4.153704
H                -0.200301    1.469059   -4.920233
C                -1.545674   -1.265962   -3.463485
H                -2.134990   -2.146936   -3.679065
C                -2.818602    1.191494   -0.048227
C                 2.054921    4.306236   -1.367204
H                 2.565880    5.149301   -0.923312
C                 3.975876   -0.094914    2.144657
H                 4.186817   -0.102860    3.204630
C                 1.846807    4.213764   -2.737588
H                 2.204956    4.997309   -3.394446
C                -4.139529    0.881433    0.280796
H                -4.951375    1.246478   -0.332700
C                -1.712676   -3.832514    0.923703
H                -1.798972   -4.560040    1.719144
C                -2.724974   -3.645267   -0.009349
H                -3.641666   -4.218857    0.059179
59
Br 150
Fe                 0.287739    0.465826    0.083427
N                 0.332207    0.006352    1.985640
C                -0.825331   -0.154260    2.642379
C                -0.833174   -0.461538    3.999816
C                 0.388050   -0.557215    4.662688
C                 1.579659   -0.383680    3.966125
C                 1.517705   -0.122823    2.598805
H                 2.529023   -0.480644    4.473706
H                 0.410164   -0.775250    5.723290
H                -1.763429   -0.593846    4.534750
C                -1.071383   -1.039077   -2.176636
Br                 0.875951   -3.352635    1.999892
Br                 2.971262   -0.382082   -2.359051
Br                 1.805371    3.348693    1.330100
Br                -2.574666    2.388487   -1.489060
N                 2.344491   -0.035364    0.353797
C                -2.016677    0.097307    1.818636
N                -0.404605   -2.121090   -0.142430
N                -0.315841    0.028539   -1.877896
C                 3.352226   -0.146989   -0.511098
C                -1.360090   -1.995089   -1.086028
N                 0.939158    2.202040   -1.052425
C                 4.698523   -0.170277   -0.141893
H                 5.467765   -0.243008   -0.897966
C                 2.666738   -0.060111    1.685300
N                -1.767088    0.736740    0.633436
C                -0.580344   -3.040231    0.786414
C                 0.733378    2.119674   -2.388792
C                 5.011604   -0.115130    1.206234
H                 6.045433   -0.121953    1.529285
C                -0.014611    0.925578   -2.839410
C                -2.540934   -2.733519   -1.057430
H                -3.302963   -2.582587   -1.810323
C                -1.206130   -0.360237   -4.472663
H                -1.544878   -0.517845   -5.489420
C                -4.376787    0.114013    1.429713
H                -5.386745   -0.156839    1.712195
C                -3.295288   -0.242253    2.230354
H                -3.444552   -0.778446    3.157180
C                 1.185046    3.112698   -3.251423
H                 1.028517    3.037986   -4.317736
C                 1.570207    3.262092   -0.566915
C                -0.434851    0.751349   -4.155247
H                -0.185586    1.473096   -4.919592
C                -1.540223   -1.262720   -3.472590
H                -2.130157   -2.142317   -3.691984
C                -2.827315    1.173559   -0.048332
C                 2.053490    4.304578   -1.352019
H                 2.560937    5.147791   -0.904391
C                 3.977160   -0.087826    2.135826
H                 4.190867   -0.086205    3.195271
C                 1.854198    4.212951   -2.723784
H                 2.216186    4.997088   -3.377833
C                -4.146674    0.865549    0.288737
H                -4.961236    1.224185   -0.324932
C                -1.722335   -3.831236    0.915013
H                -1.811035   -4.558410    1.710505
C                -2.729056   -3.649034   -0.024972
H                -3.643898   -4.226185    0.038087
59
Br 151
Fe                 0.280279    0.452717    0.079958
N                 0.332625    0.012423    1.986548
C                -0.823100   -0.145437    2.647372
C                -0.826903   -0.444859    4.006580
C                 0.396138   -0.537588    4.666440
C                 1.585712   -0.369148    3.965253
C                 1.519808   -0.114880    2.596863
H                 2.536601   -0.465022    4.470194
H                 0.421239   -0.750034    5.728108
H                -1.755522   -0.574195    4.545013
C                -1.070285   -1.038420   -2.183644
Br                 0.859005   -3.341625    2.006669
Br                 2.962046   -0.407848   -2.362667
Br                 1.791389    3.344036    1.341683
Br                -2.591611    2.357281   -1.501577
N                 2.341129   -0.045107    0.349383
C                -2.017763    0.097803    1.825616
N                -0.413255   -2.114896   -0.143871
N                -0.314443    0.027949   -1.880903
C                 3.347060   -0.161363   -0.516866
C                -1.362998   -1.994484   -1.094334
N                 0.938477    2.199094   -1.046665
C                 4.694232   -0.180619   -0.150777
H                 5.461830   -0.258120   -0.908050
C                 2.666513   -0.058591    1.680104
N                -1.773639    0.726535    0.633659
C                -0.590932   -3.034167    0.784762
C                 0.738563    2.118922   -2.384034
C                 5.010374   -0.114882    1.196215
H                 6.044972   -0.118117    1.516875
C                -0.008790    0.926407   -2.839667
C                -2.541146   -2.737160   -1.072046
H                -3.298928   -2.590408   -1.830011
C                -1.196370   -0.355674   -4.478829
H                -1.531935   -0.511225   -5.496956
C                -4.379357    0.108004    1.445331
H                -5.387902   -0.161442    1.734159
C                -3.294417   -0.239784    2.245024
H                -3.439793   -0.767733    3.177184
C                 1.194558    3.112917   -3.243396
H                 1.042874    3.039749   -4.310542
C                 1.566713    3.258590   -0.556827
C                -0.424929    0.754605   -4.157084
H                -0.172313    1.477311   -4.919400
C                -1.534957   -1.259465   -3.481427
H                -2.125285   -2.137904   -3.704325
C                -2.836894    1.155936   -0.048083
C                 2.053920    4.302145   -1.338226
H                 2.558981    5.144892   -0.887029
C                 3.978095   -0.081005    2.127900
H                 4.194220   -0.070000    3.186796
C                 1.861570    4.212240   -2.711100
H                 2.226932    4.997121   -3.362379
C                -4.154575    0.849609    0.296867
H                -4.971943    1.201778   -0.316812
C                -1.730859   -3.829141    0.906965
H                -1.821778   -4.555807    1.702664
C                -2.732474   -3.651662   -0.039277
H                -3.645593   -4.232032    0.018949
59
Br 152
Fe                 0.272227    0.439881    0.076647
N                 0.332751    0.018200    1.987292
C                -0.821226   -0.136919    2.652075
C                -0.821134   -0.428659    4.012970
C                 0.403621   -0.518610    4.669951
C                 1.591215   -0.355268    3.964309
C                 1.521500   -0.107372    2.594931
H                 2.543565   -0.450048    4.466709
H                 0.431589   -0.725549    5.732634
H                -1.748180   -0.555055    4.554740
C                -1.069404   -1.037431   -2.190434
Br                 0.844197   -3.331336    2.011814
Br                 2.952867   -0.433295   -2.365880
Br                 1.779340    3.337839    1.352351
Br                -2.608644    2.326666   -1.513578
N                 2.337712   -0.055068    0.345271
C                -2.019256    0.098366    1.832388
N                -0.420943   -2.109018   -0.145941
N                -0.313568    0.027970   -1.883778
C                 3.341914   -0.175482   -0.522229
C                -1.365531   -1.993824   -1.102553
N                 0.937995    2.195916   -1.041253
C                 4.689911   -0.190378   -0.159170
H                 5.455984   -0.272293   -0.917526
C                 2.665981   -0.057244    1.675134
N                -1.780805    0.716610    0.633917
C                -0.600091   -3.028473    0.782505
C                 0.743309    2.118359   -2.379489
C                 5.008885   -0.114245    1.186690
H                 6.044199   -0.113660    1.505070
C                -0.003505    0.927597   -2.839960
C                -2.541011   -2.740563   -1.085906
H                -3.294993   -2.597630   -1.848359
C                -1.186849   -0.351113   -4.484857
H                -1.519086   -0.504829   -5.504350
C                -4.382374    0.102755    1.460915
H                -5.389503   -0.165110    1.756108
C                -3.294016   -0.236878    2.259489
H                -3.435621   -0.756524    3.196866
C                 1.203467    3.113291   -3.235663
H                 1.055939    3.041851   -4.303543
C                 1.564116    3.254492   -0.547326
C                -0.415444    0.758002   -4.158928
H                -0.159339    1.481519   -4.919311
C                -1.529732   -1.256181   -3.490028
H                -2.120103   -2.133716   -3.716309
C                -2.846974    1.138798   -0.047729
C                 2.055269    4.299074   -1.325024
H                 2.558592    5.141011   -0.870378
C                 3.978659   -0.074265    2.120323
H                 4.197049   -0.054040    3.178620
C                 1.869031    4.211306   -2.698895
H                 2.237676    4.996947   -3.347407
C                -4.162973    0.834415    0.305076
H                -4.983128    1.180202   -0.308511
C                -1.737932   -3.827291    0.898921
H                -1.830628   -4.553606    1.694732
C                -2.734977   -3.654235   -0.052877
H                -3.646420   -4.237634    0.001076
59
Br 153
Fe                 0.263942    0.427201    0.073037
N                 0.332494    0.024147    1.987841
C                -0.819786   -0.128389    2.656508
C                -0.815892   -0.412899    4.018932
C                 0.410495   -0.500273    4.673103
C                 1.596124   -0.341829    3.963170
C                 1.522741   -0.100014    2.592880
H                 2.549873   -0.435730    4.463073
H                 0.441231   -0.702031    5.736705
H                -1.741395   -0.536483    4.563914
C                -1.068642   -1.036376   -2.197192
Br                 0.830610   -3.320882    2.016405
Br                 2.944287   -0.457369   -2.368679
Br                 1.768251    3.331232    1.362193
Br                -2.625831    2.297458   -1.524268
N                 2.334449   -0.064817    0.341429
C                -2.021284    0.099276    1.839231
N                -0.428189   -2.102785   -0.148031
N                -0.312936    0.028203   -1.886790
C                 3.337104   -0.189082   -0.527079
C                -1.367684   -1.993215   -1.110723
N                 0.937543    2.192695   -1.036302
C                 4.685838   -0.199769   -0.166822
H                 5.450568   -0.285849   -0.926075
C                 2.665239   -0.056065    1.670371
N                -1.788563    0.707283    0.634599
C                -0.608188   -3.022852    0.779967
C                 0.747799    2.117783   -2.375359
C                 5.007300   -0.113639    1.177925
H                 6.043241   -0.109348    1.494255
C                 0.001216    0.928946   -2.840488
C                -2.540036   -2.744659   -1.099717
H                -3.290281   -2.605887   -1.866589
C                -1.178213   -0.346551   -4.490789
H                -1.507375   -0.498501   -5.511542
C                -4.385930    0.098642    1.476964
H                -5.391646   -0.167369    1.778598
C                -3.294156   -0.233405    2.274086
H                -3.432029   -0.744994    3.216427
C                 1.212302    3.113491   -3.228419
H                 1.068710    3.043826   -4.296979
C                 1.562084    3.250120   -0.538479
C                -0.406869    0.761455   -4.160892
H                -0.147545    1.485737   -4.919441
C                -1.524947   -1.252930   -3.498446
H                -2.115237   -2.129666   -3.727958
C                -2.857567    1.122698   -0.046636
C                 2.057456    4.295496   -1.312569
H                 2.559513    5.136384   -0.854591
C                 3.978911   -0.067711    2.113218
H                 4.199354   -0.038442    3.170878
C                 1.876974    4.209930   -2.687357
H                 2.249094    4.996150   -3.333184
C                -4.171903    0.820499    0.313972
H                -4.994829    1.160293   -0.299250
C                -1.743491   -3.826104    0.890552
H                -1.837480   -4.552313    1.686301
C                -2.736122   -3.657778   -0.066595
H                -3.645528   -4.244717   -0.016960
59
Br 154
Fe                 0.254989    0.415081    0.069231
N                 0.331739    0.030602    1.987962
C                -0.818764   -0.119053    2.660738
C                -0.810939   -0.396144    4.024688
C                 0.417080   -0.481006    4.675971
C                 1.600641   -0.327775    3.961603
C                 1.523508   -0.092214    2.590418
H                 2.555835   -0.420869    4.458890
H                 0.450660   -0.677383    5.740494
H                -1.734860   -0.516733    4.572945
C                -1.067977   -1.034975   -2.203749
Br                 0.818223   -3.310092    2.020520
Br                 2.934974   -0.482562   -2.371452
Br                 1.756664    3.324920    1.372257
Br                -2.644760    2.267697   -1.534997
N                 2.330936   -0.074785    0.337416
C                -2.023983    0.100974    1.846259
N                -0.434910   -2.096387   -0.150267
N                -0.312845    0.029041   -1.889422
C                 3.331936   -0.203441   -0.532065
C                -1.369373   -1.992685   -1.118935
N                 0.936905    2.189852   -1.031021
C                 4.681396   -0.210217   -0.174696
H                 5.444769   -0.300909   -0.934783
C                 2.664118   -0.054849    1.665316
N                -1.797479    0.698483    0.635421
C                -0.615173   -3.017437    0.777045
C                 0.752205    2.117546   -2.370905
C                 5.005317   -0.113832    1.168865
H                 6.041876   -0.106076    1.483125
C                 0.005446    0.930934   -2.840620
C                -2.538013   -2.749635   -1.113807
H                -3.284553   -2.615292   -1.885047
C                -1.169876   -0.341357   -4.496410
H                -1.495933   -0.491488   -5.518425
C                -4.390222    0.094943    1.493768
H                -5.394375   -0.169208    1.802192
C                -3.294822   -0.229084    2.289239
H                -3.428726   -0.732314    3.236621
C                 1.221799    3.113596   -3.220895
H                 1.082301    3.045609   -4.290131
C                 1.560347    3.245853   -0.529366
C                -0.398811    0.765645   -4.162437
H                -0.136358    1.490798   -4.919072
C                -1.520115   -1.249308   -3.506696
H                -2.109970   -2.125435   -3.739570
C                -2.869501    1.106579   -0.045325
C                 2.060727    4.291579   -1.299893
H                 2.561946    5.131162   -0.838608
C                 3.978791   -0.061412    2.105779
H                 4.201331   -0.022923    3.162704
C                 1.886209    4.208095   -2.675592
H                 2.262445    4.994515   -3.318792
C                -4.182019    0.806449    0.323353
H                -5.007891    1.139800   -0.289442
C                -1.747361   -3.825883    0.881559
H                -1.842187   -4.552284    1.677027
C                -2.735612   -3.662685   -0.080900
H                -3.642536   -4.253798   -0.035759
59
Br 155
Fe                 0.245520    0.403255    0.065105
N                 0.330603    0.037345    1.987504
C                -0.817968   -0.109103    2.664742
C                -0.805922   -0.378480    4.030226
C                 0.423821   -0.460841    4.678404
C                 1.605125   -0.313101    3.959342
C                 1.523990   -0.084101    2.587264
H                 2.561871   -0.405308    4.453803
H                 0.460440   -0.651568    5.743853
H                -1.728146   -0.495784    4.581970
C                -1.067076   -1.033591   -2.210367
Br                 0.805803   -3.298781    2.024869
Br                 2.924823   -0.510324   -2.374383
Br                 1.743451    3.319096    1.383130
Br                -2.665035    2.237308   -1.545565
N                 2.327155   -0.085398    0.332910
C                -2.027195    0.103242    1.853578
N                -0.441671   -2.089674   -0.152392
N                -0.312930    0.030053   -1.891821
C                 3.326344   -0.219015   -0.537537
C                -1.370794   -1.992279   -1.127330
N                 0.935896    2.187141   -1.025094
C                 4.676562   -0.221684   -0.183240
H                 5.438516   -0.317476   -0.944134
C                 2.662724   -0.053570    1.659613
N                -1.807357    0.690057    0.636541
C                -0.621963   -3.011891    0.774120
C                 0.756657    2.117419   -2.365891
C                 5.003010   -0.114223    1.158977
H                 6.040199   -0.102845    1.471069
C                 0.009653    0.933199   -2.840391
C                -2.535185   -2.755430   -1.128532
H                -3.277736   -2.625991   -1.904425
C                -1.160954   -0.335972   -4.502014
H                -1.483658   -0.484239   -5.525360
C                -4.395084    0.091763    1.511539
H                -5.397535   -0.170431    1.827101
C                -3.295846   -0.224086    2.305057
H                -3.425564   -0.718797    3.257473
C                 1.232006    3.113554   -3.212670
H                 1.097063    3.047153   -4.282616
C                 1.558195    3.241673   -0.519461
C                -0.390524    0.770184   -4.163683
H                -0.124956    1.496344   -4.918263
C                -1.514620   -1.245707   -3.515130
H                -2.103705   -2.121373   -3.751594
C                -2.882535    1.090501   -0.043515
C                 2.064257    4.287467   -1.286336
H                 2.564668    5.125641   -0.821615
C                 3.978428   -0.054780    2.097541
H                 4.203177   -0.006549    3.153600
C                 1.896324    4.205928   -2.662972
H                 2.277235    4.992299   -3.303479
C                -4.193108    0.792499    0.333541
H                -5.022080    1.119174   -0.278663
C                -1.750617   -3.826080    0.872166
H                -1.846161   -4.552757    1.667289
C                -2.734180   -3.668516   -0.095917
H                -3.638246   -4.264324   -0.055606
59
Br 156
Fe                 0.235706    0.391889    0.060302
N                 0.329237    0.044838    1.986261
C                -0.817215   -0.098123    2.668376
C                -0.800608   -0.359372    4.035422
C                 0.430919   -0.439432    4.680244
C                 1.609751   -0.297734    3.956135
C                 1.524349   -0.075379    2.583217
H                 2.568136   -0.389388    4.447503
H                 0.470786   -0.624278    5.746610
H                -1.721003   -0.472971    4.590897
C                -1.066508   -1.031742   -2.216655
Br                 0.791501   -3.286876    2.030504
Br                 2.914751   -0.538922   -2.377581
Br                 1.728518    3.314563    1.394640
Br                -2.688356    2.204318   -1.556856
N                 2.323725   -0.096165    0.327876
C                -2.030943    0.106151    1.861194
N                -0.449277   -2.082464   -0.153972
N                -0.313414    0.031529   -1.893671
C                 3.321106   -0.235052   -0.543417
C                -1.372401   -1.991803   -1.135773
N                 0.934627    2.184945   -1.018477
C                 4.672008   -0.233613   -0.192181
H                 5.432644   -0.334910   -0.953692
C                 2.661373   -0.051948    1.653211
N                -1.818750    0.681863    0.637900
C                -0.629589   -3.006274    0.771372
C                 0.761525    2.117397   -2.360240
C                 5.000791   -0.114491    1.148634
H                 6.038576   -0.099384    1.458612
C                 0.013697    0.935981   -2.839532
C                -2.531872   -2.762040   -1.144340
H                -3.269939   -2.637813   -1.925312
C                -1.152224   -0.329731   -4.507179
H                -1.471535   -0.476004   -5.531870
C                -4.400602    0.088003    1.530867
H                -5.401057   -0.172437    1.854143
C                -3.297056   -0.218833    2.321938
H                -3.421935   -0.704667    3.279526
C                 1.243905    3.112909   -3.203906
H                 1.114092    3.047749   -4.274582
C                 1.556150    3.237858   -0.508899
C                -0.382413    0.775471   -4.164307
H                -0.113584    1.502649   -4.916748
C                -1.509256   -1.241429   -3.523307
H                -2.097393   -2.116659   -3.763609
C                -2.897549    1.073414   -0.041324
C                 2.069200    4.282900   -1.272256
H                 2.569168    5.119484   -0.804198
C                 3.978117   -0.047532    2.088681
H                 4.205065    0.011100    3.143742
C                 1.908709    4.202783   -2.649884
H                 2.295402    4.988465   -3.287771
C                -4.205794    0.777187    0.344799
H                -5.038333    1.096191   -0.266608
C                -1.754099   -3.827062    0.861860
H                -1.850372   -4.554334    1.656343
C                -2.732294   -3.675669   -0.112501
H                -3.632998   -4.276881   -0.077830
59
Br 157
Fe                 0.224130    0.381054    0.055127
N                 0.326499    0.053856    1.984632
C                -0.817229   -0.082572    2.673227
C                -0.794942   -0.334002    4.042125
C                 0.438762   -0.413100    4.682468
C                 1.614475   -0.279976    3.951949
C                 1.523747   -0.065705    2.578110
H                 2.574857   -0.371722    4.439355
H                 0.482678   -0.590859    5.749878
H                -1.713047   -0.441617    4.602442
C                -1.065780   -1.031279   -2.223524
Br                 0.773148   -3.272380    2.040210
Br                 2.902192   -0.570977   -2.381647
Br                 1.709150    3.310883    1.408563
Br                -2.714898    2.168886   -1.569568
N                 2.318992   -0.108563    0.321798
C                -2.036334    0.115300    1.871896
N                -0.459053   -2.074765   -0.154283
N                -0.315382    0.032348   -1.894749
C                 3.314196   -0.254017   -0.550450
C                -1.372882   -1.994591   -1.146319
N                 0.931263    2.182688   -1.009785
C                 4.665842   -0.249335   -0.202695
H                 5.424930   -0.357322   -0.964846
C                 2.658858   -0.051111    1.645470
N                -1.832669    0.676460    0.640850
C                -0.637342   -3.003120    0.767392
C                 0.765248    2.117109   -2.352655
C                 4.997280   -0.117761    1.136469
H                 6.035731   -0.099536    1.444082
C                 0.016764    0.938671   -2.837347
C                -2.522443   -2.779030   -1.168049
H                -3.253790   -2.663192   -1.956531
C                -1.141900   -0.323527   -4.512698
H                -1.456770   -0.467574   -5.539069
C                -4.408461    0.096387    1.558234
H                -5.406949   -0.158332    1.891989
C                -3.299899   -0.202341    2.345350
H                -3.419471   -0.676345    3.309472
C                 1.255817    3.111630   -3.192907
H                 1.132148    3.047549   -4.264383
C                 1.551778    3.234021   -0.495903
C                -0.374065    0.781199   -4.163974
H                -0.101817    1.509945   -4.913650
C                -1.501937   -1.238202   -3.532769
H                -2.087439   -2.113658   -3.778372
C                -2.915378    1.059512   -0.036627
C                 2.072847    4.277859   -1.255546
H                 2.572221    5.112805   -0.783940
C                 3.976802   -0.041642    2.078102
H                 4.206366    0.028147    3.131909
C                 1.921084    4.198810   -2.634242
H                 2.314495    4.983416   -3.269344
C                -4.221292    0.769629    0.361751
H                -5.057726    1.081293   -0.248121
C                -1.752559   -3.837945    0.843999
H                -1.847767   -4.568334    1.635732
C                -2.722301   -3.697083   -0.140136
H                -3.615610   -4.309726   -0.116121
59
Br 158
Fe                 0.212360    0.369143    0.049000
N                 0.323415    0.063392    1.981719
C                -0.817434   -0.064135    2.677393
C                -0.789186   -0.305453    4.048146
C                 0.446720   -0.385630    4.683562
C                 1.619119   -0.262890    3.946224
C                 1.522856   -0.056783    2.571554
H                 2.581519   -0.356102    4.429321
H                 0.494835   -0.556374    5.751934
H                -1.704868   -0.405393    4.613695
C                -1.064567   -1.033271   -2.230484
Br                 0.752752   -3.256872    2.052813
Br                 2.889447   -0.604617   -2.386777
Br                 1.685378    3.307074    1.425138
Br                -2.741034    2.133602   -1.584463
N                 2.314283   -0.122960    0.314600
C                -2.042099    0.129821    1.882980
N                -0.470179   -2.067595   -0.153169
N                -0.317700    0.031105   -1.895177
C                 3.307284   -0.274979   -0.558550
C                -1.372320   -2.000758   -1.157625
N                 0.926147    2.179172   -0.998949
C                 4.659634   -0.267113   -0.214309
H                 5.417223   -0.381747   -0.976997
C                 2.656156   -0.051967    1.636432
N                -1.847021    0.673939    0.643399
C                -0.644873   -3.001984    0.763692
C                 0.767723    2.115728   -2.343067
C                 4.993623   -0.123001    1.123130
H                 6.032720   -0.101685    1.428401
C                 0.019423    0.940031   -2.833931
C                -2.508420   -2.803824   -1.195566
H                -3.231384   -2.698840   -1.993146
C                -1.130612   -0.318313   -4.517966
H                -1.440639   -0.459751   -5.546162
C                -4.417080    0.116746    1.588971
H                -5.413779   -0.128657    1.934837
C                -3.303339   -0.176074    2.370864
H                -3.417809   -0.636688    3.342007
C                 1.265795    3.110004   -3.179302
H                 1.148811    3.047193   -4.251602
C                 1.544102    3.229630   -0.480178
C                -0.365607    0.786203   -4.162574
H                -0.090231    1.517147   -4.908947
C                -1.493303   -1.236804   -3.542680
H                -2.075288   -2.112684   -3.794697
C                -2.933399    1.050072   -0.031607
C                 2.072160    4.273033   -1.235652
H                 2.569563    5.106910   -0.760081
C                 3.975325   -0.037454    2.066205
H                 4.207543    0.043775    3.118601
C                 1.929948    4.195137   -2.615423
H                 2.329379    4.979290   -3.247316
C                -4.237262    0.771512    0.381121
H                -5.077462    1.077369   -0.226498
C                -1.747111   -3.855361    0.823052
H                -1.839907   -4.589959    1.611155
C                -2.706494   -3.727787   -0.172728
H                -3.589668   -4.355302   -0.161992
59
Br 159
Fe                 0.203214    0.355297    0.040458
N                 0.321548    0.071687    1.975771
C                -0.816671   -0.048784    2.677672
C                -0.783183   -0.280053    4.050196
C                 0.454490   -0.359903    4.681665
C                 1.623890   -0.246353    3.938401
C                 1.522861   -0.048195    2.562960
H                 2.588071   -0.340285    4.417766
H                 0.506216   -0.523594    5.750970
H                -1.696741   -0.373318    4.620215
C                -1.064265   -1.034073   -2.236480
Br                 0.734953   -3.242414    2.062626
Br                 2.880491   -0.638132   -2.392387
Br                 1.660512    3.303585    1.443004
Br                -2.767753    2.096201   -1.600655
N                 2.312415   -0.137848    0.306316
C                -2.046616    0.138789    1.889273
N                -0.480510   -2.059397   -0.152243
N                -0.318310    0.029484   -1.895663
C                 3.303741   -0.295228   -0.567182
C                -1.373476   -2.003571   -1.166417
N                 0.921997    2.174618   -0.987031
C                 4.656572   -0.282275   -0.225813
H                 5.413283   -0.402789   -0.988484
C                 2.655166   -0.052109    1.626334
N                -1.860527    0.668930    0.642892
C                -0.653310   -2.996795    0.762619
C                 0.772289    2.113369   -2.332686
C                 4.992033   -0.124615    1.109972
H                 6.031561   -0.098636    1.413459
C                 0.023668    0.941123   -2.830349
C                -2.500126   -2.818964   -1.214921
H                -3.216094   -2.722997   -2.019836
C                -1.122153   -0.311071   -4.521704
H                -1.429143   -0.448960   -5.551277
C                -4.423748    0.123362    1.611310
H                -5.418128   -0.117324    1.967031
C                -3.304945   -0.161355    2.388838
H                -3.413884   -0.611519    3.365425
C                 1.278704    3.107141   -3.164510
H                 1.169136    3.045340   -4.237659
C                 1.536982    3.224365   -0.463029
C                -0.357491    0.791822   -4.160548
H                -0.079042    1.524841   -4.903758
C                -1.488247   -1.232888   -3.550775
H                -2.069539   -2.107567   -3.808227
C                -2.950872    1.035754   -0.030231
C                 2.072786    4.267057   -1.214133
H                 2.567805    5.099912   -0.734301
C                 3.975312   -0.030524    2.053872
H                 4.209545    0.063117    3.104790
C                 1.941458    4.190147   -2.595014
H                 2.347601    4.973688   -3.223375
C                -4.252151    0.763277    0.394255
H                -5.096383    1.061698   -0.211473
C                -1.747167   -3.861634    0.811038
H                -1.839308   -4.597507    1.598014
C                -2.698453   -3.744381   -0.193524
H                -3.574900   -4.381324   -0.191131
59
Br 160
Fe                 0.195771    0.340005    0.030134
N                 0.320000    0.080738    1.967432
C                -0.815615   -0.031479    2.675581
C                -0.777113   -0.250957    4.050102
C                 0.462136   -0.330210    4.677948
C                 1.628600   -0.227321    3.928823
C                 1.523069   -0.038664    2.552462
H                 2.594451   -0.321724    4.404707
H                 0.517281   -0.485486    5.748333
H                -1.688681   -0.336367    4.624460
C                -1.064565   -1.035223   -2.241853
Br                 0.717953   -3.226510    2.073189
Br                 2.871788   -0.673044   -2.399150
Br                 1.633936    3.299062    1.464096
Br                -2.794831    2.059521   -1.618135
N                 2.311377   -0.153892    0.296664
C                -2.050786    0.148840    1.893188
N                -0.491092   -2.050025   -0.150306
N                -0.318674    0.026812   -1.895516
C                 3.300906   -0.317437   -0.577017
C                -1.374561   -2.006577   -1.174422
N                 0.916616    2.168745   -0.972224
C                 4.654189   -0.300172   -0.238471
H                 5.410066   -0.427201   -1.000927
C                 2.654663   -0.052815    1.614729
N                -1.873854    0.665175    0.640391
C                -0.661088   -2.990490    0.762825
C                 0.776416    2.110300   -2.319764
C                 4.990949   -0.128747    1.095545
H                 6.030864   -0.098730    1.397387
C                 0.027529    0.942088   -2.825406
C                -2.490822   -2.835059   -1.233118
H                -3.199349   -2.749193   -2.045639
C                -1.115881   -0.302146   -4.524048
H                -1.420889   -0.435449   -5.554794
C                -4.429815    0.128270    1.630339
H                -5.421653   -0.108895    1.995421
C                -3.305985   -0.146798    2.403977
H                -3.409231   -0.586565    3.385830
C                 1.291665    3.103759   -3.146390
H                 1.190122    3.043129   -4.220401
C                 1.528405    3.217749   -0.442424
C                -0.350868    0.798595   -4.156947
H                -0.069933    1.534342   -4.896554
C                -1.485124   -1.227904   -3.557967
H                -2.066652   -2.100659   -3.821062
C                -2.968267    1.021386   -0.031050
C                 2.072280    4.259889   -1.188668
H                 2.564587    5.091572   -0.704037
C                 3.975755   -0.024900    2.040052
H                 4.212060    0.081489    3.089294
C                 1.952703    4.184445   -2.570614
H                 2.365951    4.967511   -3.194915
C                -4.266780    0.753313    0.404293
H                -5.115126    1.043108   -0.199886
C                -1.745855   -3.867286    0.800683
H                -1.836804   -4.604122    1.586883
C                -2.688944   -3.761372   -0.212583
H                -3.558087   -4.408203   -0.218146
59
Br 161
Fe                 0.191100    0.321976    0.018268
N                 0.319198    0.090191    1.956598
C                -0.813869   -0.010048    2.671339
C                -0.770703   -0.213661    4.048365
C                 0.469827   -0.292509    4.673050
C                 1.633460   -0.204219    3.917957
C                 1.523797   -0.028680    2.540328
H                 2.600793   -0.299081    4.390694
H                 0.528063   -0.436223    5.744882
H                -1.680474   -0.287537    4.627107
C                -1.065486   -1.037588   -2.247252
Br                 0.701690   -3.208215    2.084961
Br                 2.863091   -0.709251   -2.406985
Br                 1.604397    3.292138    1.489485
Br                -2.820937    2.024113   -1.638022
N                 2.311339   -0.171883    0.285914
C                -2.054034    0.162480    1.894724
N                -0.502169   -2.039585   -0.147477
N                -0.319218    0.022355   -1.895153
C                 3.298951   -0.343054   -0.587906
C                -1.374915   -2.011106   -1.182526
N                 0.908175    2.161013   -0.953794
C                 4.652553   -0.324213   -0.251895
H                 5.407552   -0.458935   -1.013921
C                 2.654959   -0.056050    1.601958
N                -1.886071    0.664192    0.635550
C                -0.667412   -2.983934    0.763605
C                 0.778139    2.106756   -2.303508
C                 4.990642   -0.140035    1.080383
H                 6.030959   -0.108140    1.380700
C                 0.030034    0.942821   -2.818997
C                -2.478127   -2.855557   -1.252352
H                -3.178244   -2.781677   -2.073206
C                -1.112184   -0.291523   -4.525328
H                -1.416129   -0.419040   -5.557099
C                -4.434801    0.135645    1.646598
H                -5.424069   -0.098144    2.020747
C                -3.306076   -0.128730    2.416652
H                -3.403525   -0.557733    3.403776
C                 1.301758    3.100923   -3.123792
H                 1.208669    3.042013   -4.198668
C                 1.516022    3.209467   -0.417235
C                -0.346643    0.806744   -4.151763
H                -0.064272    1.546247   -4.887115
C                -1.483991   -1.222353   -3.564934
H                -2.066335   -2.092547   -3.834330
C                -2.984574    1.008758   -0.034493
C                 2.067181    4.252028   -1.157687
H                 2.555994    5.082468   -0.667422
C                 3.977047   -0.024462    2.025177
H                 4.215464    0.094125    3.072631
C                 1.959907    4.179317   -2.540691
H                 2.379848    4.962803   -3.159964
C                -4.280259    0.744870    0.411369
H                -5.132680    1.025277   -0.191531
C                -1.740493   -3.875477    0.789751
H                -1.828830   -4.613730    1.574903
C                -2.674565   -3.783264   -0.232891
H                -3.534358   -4.442314   -0.247207
59
Br 162
Fe                 0.192121    0.296380    0.002633
N                 0.321104    0.097558    1.941732
C                -0.809705    0.015579    2.662923
C                -0.763100   -0.167202    4.043009
C                 0.478013   -0.247050    4.665579
C                 1.639280   -0.178640    3.905044
C                 1.526699   -0.020578    2.525709
H                 2.607507   -0.274032    4.375778
H                 0.538498   -0.375397    5.739232
H                -1.671691   -0.224153    4.625498
C                -1.068125   -1.043353   -2.252285
Br                 0.682523   -3.188192    2.100796
Br                 2.860679   -0.737495   -2.417787
Br                 1.564413    3.283877    1.520140
Br                -2.841191    1.999119   -1.659290
N                 2.316236   -0.191474    0.273380
C                -2.054193    0.181973    1.891903
N                -0.515922   -2.028514   -0.142153
N                -0.319882    0.013318   -1.894596
C                 3.302558   -0.369151   -0.599931
C                -1.375716   -2.018840   -1.189974
N                 0.893610    2.149102   -0.930740
C                 4.656110   -0.352294   -0.264890
H                 5.410908   -0.493623   -1.025930
C                 2.658437   -0.063979    1.588064
N                -1.894210    0.671504    0.627809
C                -0.674484   -2.977666    0.766717
C                 0.775623    2.100503   -2.283298
C                 4.994090   -0.159981    1.066563
H                 6.034465   -0.129322    1.366877
C                 0.030403    0.940969   -2.811036
C                -2.462434   -2.882724   -1.272359
H                -3.152483   -2.823249   -2.102715
C                -1.112936   -0.280969   -4.525004
H                -1.417367   -0.401209   -5.557477
C                -4.436411    0.149272    1.657149
H                -5.423316   -0.081874    2.039157
C                -3.303306   -0.106005    2.423642
H                -3.395305   -0.526733    3.414810
C                 1.306138    3.097125   -3.095657
H                 1.222780    3.040267   -4.171446
C                 1.494422    3.198434   -0.386379
C                -0.346412    0.814355   -4.144652
H                -0.064242    1.559044   -4.874893
C                -1.486778   -1.217921   -3.571064
H                -2.071167   -2.084499   -3.847329
C                -2.996347    1.005015   -0.040721
C                 2.051108    4.243262   -1.119856
H                 2.533613    5.073264   -0.622657
C                 3.981199   -0.032652    2.010589
H                 4.221123    0.095046    3.056610
C                 1.958192    4.174330   -2.503848
H                 2.383638    4.959717   -3.116899
C                -4.289548    0.744807    0.414127
H                -5.145606    1.016933   -0.187446
C                -1.732454   -3.887454    0.779095
H                -1.816647   -4.627533    1.562955
C                -2.655822   -3.812283   -0.254233
H                -3.503524   -4.486489   -0.278650
59
Br 163
Fe                 0.196015    0.266600   -0.009546
N                 0.324516    0.100560    1.934016
C                -0.804215    0.041316    2.660560
C                -0.755122   -0.117102    4.043851
C                 0.486309   -0.198967    4.664665
C                 1.645709   -0.153277    3.899564
C                 1.530851   -0.015876    2.518447
H                 2.614323   -0.248381    4.369429
H                 0.548714   -0.309601    5.740188
H                -1.662721   -0.153567    4.629500
C                -1.071879   -1.049517   -2.262706
Br                 0.659199   -3.170950    2.112800
Br                 2.863140   -0.754435   -2.422675
Br                 1.531890    3.273383    1.541855
Br                -2.856971    1.981880   -1.671752
N                 2.324000   -0.209407    0.268123
C                -2.052342    0.202907    1.894178
N                -0.531035   -2.020673   -0.142580
N                -0.321931    0.003971   -1.899598
C                 3.309654   -0.391127   -0.604485
C                -1.377173   -2.028048   -1.203120
N                 0.880668    2.135821   -0.915498
C                 4.662913   -0.378227   -0.269126
H                 5.418069   -0.523509   -1.029073
C                 2.663775   -0.075108    1.582059
N                -1.899452    0.683131    0.626533
C                -0.683263   -2.975040    0.763489
C                 0.770556    2.094141   -2.269962
C                 4.999738   -0.183178    1.062432
H                 6.039907   -0.155641    1.363821
C                 0.027820    0.938756   -2.808503
C                -2.446810   -2.911173   -1.298884
H                -3.126691   -2.864678   -2.138271
C                -1.117485   -0.270796   -4.529657
H                -1.423081   -0.383596   -5.562606
C                -4.435786    0.163973    1.671285
H                -5.420438   -0.065785    2.059948
C                -3.298656   -0.083275    2.434393
H                -3.385475   -0.497914    3.428611
C                 1.303874    3.094700   -3.075278
H                 1.226572    3.041067   -4.151676
C                 1.474787    3.186172   -0.364442
C                -0.350643    0.821988   -4.142623
H                -0.070042    1.572290   -4.867732
C                -1.491607   -1.214479   -3.582241
H                -2.077136   -2.077986   -3.865339
C                -3.004857    1.006170   -0.040250
C                 2.033451    4.234738   -1.091417
H                 2.510069    5.064392   -0.588004
C                 3.986788   -0.046900    2.005208
H                 4.227591    0.085315    3.050435
C                 1.950398    4.170926   -2.476030
H                 2.378175    4.959397   -3.083455
C                -4.295911    0.748173    0.421942
H                -5.155185    1.012642   -0.178502
C                -1.724994   -3.903503    0.760592
H                -1.805042   -4.646267    1.542302
C                -2.636771   -3.844310   -0.283619
H                -3.471586   -4.533888   -0.319243
59
Br 164
Fe                 0.201255    0.232092   -0.020218
N                 0.326935    0.103071    1.927630
C                -0.799619    0.067319    2.658858
C                -0.748035   -0.066311    4.044924
C                 0.493548   -0.150482    4.664282
C                 1.651050   -0.127738    3.895257
C                 1.534038   -0.011495    2.512626
H                 2.619970   -0.222377    4.364453
H                 0.557783   -0.243246    5.741393
H                -1.654612   -0.081778    4.633042
C                -1.077471   -1.055276   -2.273146
Br                 0.635607   -3.153327    2.124927
Br                 2.864416   -0.774455   -2.425196
Br                 1.504260    3.261678    1.562184
Br                -2.870306    1.970940   -1.681336
N                 2.330896   -0.228796    0.264828
C                -2.050933    0.225555    1.896922
N                -0.546696   -2.013532   -0.143603
N                -0.325314   -0.005219   -1.904659
C                 3.315848   -0.414493   -0.607196
C                -1.378540   -2.038239   -1.216943
N                 0.869211    2.120704   -0.901037
C                 4.668826   -0.404073   -0.271629
H                 5.424346   -0.553233   -1.030468
C                 2.668300   -0.086560    1.577893
N                -1.904028    0.697701    0.626486
C                -0.690332   -2.974537    0.758623
C                 0.765253    2.086818   -2.257122
C                 5.004493   -0.204742    1.059788
H                 6.044464   -0.178921    1.362061
C                 0.023528    0.936465   -2.805952
C                -2.428274   -2.942844   -1.327101
H                -3.097860   -2.909531   -2.175217
C                -1.126124   -0.259112   -4.533719
H                -1.434042   -0.363828   -5.566808
C                -4.435448    0.182657    1.685308
H                -5.418170   -0.045331    2.079917
C                -3.294759   -0.058451    2.444984
H                -3.376888   -0.468043    3.441742
C                 1.300601    3.091352   -3.055773
H                 1.227859    3.041419   -4.132651
C                 1.457481    3.171768   -0.343895
C                -0.357891    0.830335   -4.140248
H                -0.078859    1.586207   -4.860165
C                -1.499866   -1.209814   -3.592939
H                -2.087250   -2.069664   -3.882839
C                -3.012275    1.012003   -0.038238
C                 2.017464    4.224269   -1.064621
H                 2.488850    5.053266   -0.555251
C                 3.991540   -0.059727    2.001392
H                 4.233328    0.078257    3.045614
C                 1.942650    4.166187   -2.449643
H                 2.372121    4.957850   -3.051677
C                -4.301560    0.756899    0.430547
H                -5.163604    1.015198   -0.168661
C                -1.712330   -3.924488    0.738558
H                -1.786114   -4.671313    1.516945
C                -2.612070   -3.881887   -0.316439
H                -3.431484   -4.588926   -0.364469
59
Br 165
Fe                 0.210205    0.186330   -0.034162
N                 0.330232    0.105810    1.919055
C                -0.793926    0.098146    2.654423
C                -0.740308   -0.000747    4.043589
C                 0.500959   -0.084928    4.662600
C                 1.656591   -0.091177    3.890333
C                 1.537947   -0.003455    2.506029
H                 2.625506   -0.183333    4.359896
H                 0.566890   -0.152748    5.741482
H                -1.646282    0.011453    4.632727
C                -1.090221   -1.058037   -2.285002
Br                 0.612467   -3.132479    2.133503
Br                 2.868919   -0.796563   -2.425996
Br                 1.467786    3.248964    1.585769
Br                -2.888930    1.961548   -1.689885
N                 2.341176   -0.249687    0.262443
C                -2.048988    0.247501    1.896915
N                -0.565664   -2.003953   -0.146995
N                -0.330520   -0.015056   -1.911655
C                 3.325799   -0.440425   -0.608204
C                -1.383658   -2.047040   -1.232709
N                 0.856954    2.100708   -0.884366
C                 4.678170   -0.432796   -0.271403
H                 5.434690   -0.586935   -1.028253
C                 2.674653   -0.097434    1.574567
N                -1.910175    0.715508    0.625518
C                -0.696924   -2.972688    0.751105
C                 0.762252    2.075976   -2.242345
C                 5.011437   -0.227592    1.059991
H                 6.050941   -0.203642    1.364071
C                 0.016941    0.935015   -2.803258
C                -2.410066   -2.975593   -1.356671
H                -3.069364   -2.956700   -2.213078
C                -1.149327   -0.236729   -4.535878
H                -1.465110   -0.328615   -5.567787
C                -4.433945    0.186609    1.695469
H                -5.413588   -0.046740    2.094671
C                -3.288714   -0.043849    2.451644
H                -3.363426   -0.452695    3.449451
C                 1.305664    3.081989   -3.033180
H                 1.239846    3.035289   -4.110644
C                 1.440430    3.151327   -0.319967
C                -0.373550    0.845080   -4.136334
H                -0.096881    1.608012   -4.849740
C                -1.522451   -1.196079   -3.603201
H                -2.117388   -2.048161   -3.900172
C                -3.022369    1.015835   -0.036808
C                 2.008118    4.205225   -1.033241
H                 2.475253    5.032175   -0.516686
C                 3.997857   -0.071686    1.999370
H                 4.240062    0.073688    3.042457
C                 1.946267    4.152700   -2.418777
H                 2.382771    4.945495   -3.014202
C                -4.308780    0.755192    0.436960
H                -5.174715    1.003822   -0.160791
C                -1.695952   -3.946260    0.713748
H                -1.760786   -4.697650    1.488460
C                -2.584077   -3.921660   -0.351133
H                -3.385528   -4.648042   -0.411390
59
Br 166
Fe                 0.202454    0.161747   -0.037775
N                 0.329109    0.109156    1.916070
C                -0.791294    0.119364    2.657213
C                -0.731634    0.040733    4.047542
C                 0.511556   -0.044957    4.662034
C                 1.663321   -0.068907    3.884347
C                 1.538982    0.002665    2.499727
H                 2.633776   -0.160600    4.350739
H                 0.582173   -0.098858    5.741407
H                -1.634785    0.069128    4.640435
C                -1.089045   -1.064580   -2.296166
Br                 0.582041   -3.119916    2.146854
Br                 2.857537   -0.828007   -2.430162
Br                 1.422859    3.247954    1.606375
Br                -2.907791    1.934575   -1.698120
N                 2.337181   -0.264581    0.256317
C                -2.050454    0.265436    1.905763
N                -0.579174   -2.003973   -0.150535
N                -0.331964   -0.022297   -1.915047
C                 3.319471   -0.461164   -0.615526
C                -1.381253   -2.059033   -1.248673
N                 0.842243    2.091163   -0.869601
C                 4.672652   -0.451171   -0.282339
H                 5.427371   -0.610544   -1.039906
C                 2.673336   -0.101928    1.566209
N                -1.918676    0.719480    0.629002
C                -0.707239   -2.976713    0.744712
C                 0.760867    2.069675   -2.228888
C                 5.009004   -0.235882    1.046721
H                 6.049229   -0.209497    1.348138
C                 0.017181    0.933162   -2.799434
C                -2.389659   -3.004708   -1.388010
H                -3.036482   -2.996372   -2.253933
C                -1.144591   -0.228617   -4.541592
H                -1.458824   -0.313989   -5.574520
C                -4.437060    0.210044    1.720993
H                -5.414773   -0.015396    2.129395
C                -3.287543   -0.016117    2.471879
H                -3.356943   -0.414579    3.474275
C                 1.314921    3.074553   -3.013585
H                 1.260157    3.027616   -4.091665
C                 1.419754    3.142146   -0.299107
C                -0.370965    0.851617   -4.133810
H                -0.094398    1.619904   -4.841522
C                -1.518052   -1.194951   -3.616111
H                -2.111686   -2.045155   -3.920792
C                -3.034106    1.013626   -0.029907
C                 1.997217    4.195159   -1.006190
H                 2.459170    5.021503   -0.484039
C                 3.997801   -0.072364    1.987366
H                 4.243063    0.081746    3.028466
C                 1.951828    4.143285   -2.392217
H                 2.397089    4.935143   -2.982369
C                -4.318435    0.763177    0.454936
H                -5.187461    1.007151   -0.140273
C                -1.689255   -3.966671    0.690676
H                -1.752561   -4.720389    1.463229
C                -2.562131   -3.955399   -0.386725
H                -3.349938   -4.695370   -0.459946
59
Br 167
Fe                 0.189298    0.148037   -0.037208
N                 0.327015    0.112000    1.915113
C                -0.789216    0.135268    2.662448
C                -0.722237    0.070358    4.053187
C                 0.523637   -0.017396    4.661710
C                 1.670887   -0.054097    3.877907
C                 1.539548    0.006807    2.493481
H                 2.643369   -0.146226    4.339904
H                 0.599906   -0.062155    5.741111
H                -1.621781    0.109993    4.650846
C                -1.080478   -1.072697   -2.306558
Br                 0.549845   -3.112122    2.161040
Br                 2.840640   -0.861759   -2.435983
Br                 1.377597    3.250670    1.625016
Br                -2.925460    1.899226   -1.706681
N                 2.328238   -0.277202    0.248526
C                -2.052252    0.280093    1.917168
N                -0.589211   -2.007640   -0.153893
N                -0.330753   -0.028118   -1.916839
C                 3.307411   -0.479869   -0.625521
C                -1.375731   -2.070800   -1.263317
N                 0.827150    2.086946   -0.856276
C                 4.661907   -0.466381   -0.297760
H                 5.413722   -0.630949   -1.057102
C                 2.669646   -0.105035    1.555779
N                -1.926630    0.716642    0.633630
C                -0.719616   -2.981775    0.739910
C                 0.759500    2.066571   -2.216497
C                 5.003486   -0.240552    1.028159
H                 6.044874   -0.210851    1.325217
C                 0.021347    0.931136   -2.795506
C                -2.371365   -3.027737   -1.416555
H                -3.005989   -3.026814   -2.291449
C                -1.124558   -0.228901   -4.549245
H                -1.431965   -0.311697   -5.584427
C                -4.440655    0.238587    1.749976
H                -5.416888    0.025726    2.168550
C                -3.287302    0.014305    2.495423
H                -3.352611   -0.370686    3.503318
C                 1.322235    3.070968   -2.995580
H                 1.279001    3.023257   -4.074158
C                 1.397231    3.139095   -0.280161
C                -0.358346    0.853205   -4.132544
H                -0.080592    1.625430   -4.835501
C                -1.499324   -1.200674   -3.629949
H                -2.087131   -2.052166   -3.942170
C                -3.044845    1.007461   -0.021982
C                 1.982137    4.192003   -0.981472
H                 2.437587    5.018887   -0.454493
C                 3.995845   -0.070882    1.971439
H                 4.245194    0.091511    3.010295
C                 1.952787    4.139641   -2.367824
H                 2.404898    4.931147   -2.953216
C                -4.327374    0.772916    0.475451
H                -5.198953    1.014072   -0.117173
C                -1.690073   -3.982198    0.671786
H                -1.756274   -4.736512    1.443512
C                -2.547424   -3.980545   -0.417979
H                -3.325734   -4.729297   -0.502556
59
Br 168
Fe                 0.175164    0.137376   -0.035616
N                 0.324998    0.114744    1.914559
C                -0.786819    0.149955    2.668192
C                -0.712038    0.097602    4.059066
C                 0.536790    0.007923    4.661115
C                 1.679215   -0.040517    3.870986
C                 1.540347    0.010699    2.486925
H                 2.653898   -0.133134    4.328170
H                 0.619133   -0.028477    5.740376
H                -1.607685    0.147429    4.661747
C                -1.069210   -1.081093   -2.316740
Br                 0.514946   -3.105395    2.176096
Br                 2.821651   -0.898797   -2.442004
Br                 1.331810    3.254299    1.643362
Br                -2.943289    1.860814   -1.714566
N                 2.318031   -0.289646    0.240035
C                -2.053694    0.293287    1.929043
N                -0.598611   -2.012022   -0.157112
N                -0.328619   -0.033272   -1.918036
C                 3.293653   -0.499085   -0.636518
C                -1.369418   -2.081919   -1.277467
N                 0.811948    2.084355   -0.843023
C                 4.649643   -0.481643   -0.314932
H                 5.398138   -0.651849   -1.076305
C                 2.665548   -0.107704    1.544375
N                -1.934303    0.711571    0.638696
C                -0.734009   -2.986360    0.735975
C                 0.758138    2.064720   -2.203993
C                 4.997209   -0.244492    1.007379
H                 6.039908   -0.211133    1.299407
C                 0.026842    0.929390   -2.791269
C                -2.354464   -3.047540   -1.443907
H                -2.976766   -3.052686   -2.327570
C                -1.098967   -0.231565   -4.557399
H                -1.397611   -0.313024   -5.595243
C                -4.443620    0.265628    1.778986
H                -5.418252    0.065604    2.207515
C                -3.286542    0.043626    2.519190
H                -3.347678   -0.327218    3.532603
C                 1.328770    3.069071   -2.977379
H                 1.297174    3.020628   -4.056339
C                 1.373889    3.137940   -0.261305
C                -0.342313    0.853644   -4.131390
H                -0.063145    1.629532   -4.829741
C                -1.475252   -1.208442   -3.644109
H                -2.055405   -2.062377   -3.963876
C                -3.055323    0.998789   -0.013869
C                 1.965412    4.191145   -0.956769
H                 2.413838    5.018862   -0.425105
C                 3.993627   -0.068670    1.953767
H                 4.247484    0.102186    2.990167
C                 1.952016    4.138216   -2.343275
H                 2.410298    4.929714   -2.923855
C                -4.335791    0.780387    0.496026
H                -5.209917    1.018331   -0.094136
C                -1.695236   -3.994673    0.654788
H                -1.766562   -4.748649    1.426389
C                -2.536604   -4.001223   -0.447301
H                -3.307206   -4.756643   -0.542455
59
Br 169
Fe                 0.161053    0.127590   -0.033573
N                 0.323154    0.118447    1.914238
C                -0.784001    0.165896    2.674231
C                -0.701029    0.126771    4.065045
C                 0.550899    0.035399    4.660347
C                 1.688225   -0.025336    3.863803
C                 1.541437    0.015567    2.480217
H                 2.665182   -0.118462    4.315955
H                 0.639619    0.007855    5.739358
H                -1.592577    0.187057    4.672802
C                -1.057618   -1.088906   -2.326587
Br                 0.476613   -3.097351    2.192790
Br                 2.799863   -0.943191   -2.446753
Br                 1.281821    3.259548    1.661974
Br                -2.961078    1.823068   -1.720915
N                 2.306909   -0.303660    0.231548
C                -2.054761    0.306889    1.941180
N                -0.608721   -2.016023   -0.160045
N                -0.326551   -0.037831   -1.918709
C                 3.278331   -0.521795   -0.647656
C                -1.363029   -2.092561   -1.291489
N                 0.796084    2.082498   -0.829219
C                 4.635984   -0.500397   -0.333088
H                 5.380666   -0.677826   -1.096543
C                 2.661290   -0.110513    1.532499
N                -1.941839    0.707092    0.644408
C                -0.749396   -2.990671    0.732079
C                 0.756935    2.063384   -2.190809
C                 4.990352   -0.249975    0.984879
H                 6.034520   -0.212810    1.271140
C                 0.032752    0.928121   -2.786436
C                -2.336839   -3.067066   -1.471648
H                -2.946327   -3.078089   -2.364122
C                -1.072154   -0.233701   -4.565163
H                -1.361591   -0.313844   -5.605707
C                -4.445920    0.290956    1.807264
H                -5.418749    0.102808    2.245179
C                -3.285166    0.072431    2.542650
H                -3.341871   -0.284143    3.561394
C                 1.335791    3.067634   -2.958193
H                 1.316522    3.018322   -4.037420
C                 1.348809    3.137887   -0.241769
C                -0.325371    0.854579   -4.129663
H                -0.044576    1.634120   -4.823280
C                -1.450143   -1.215659   -3.658012
H                -2.022235   -2.072097   -3.985490
C                -3.065680    0.989908   -0.005318
C                 1.947202    4.191384   -0.931060
H                 2.387784    5.020237   -0.394636
C                 3.991455   -0.066454    1.934704
H                 4.250456    0.114141    2.968175
C                 1.951006    4.137485   -2.317526
H                 2.415704    4.928950   -2.893024
C                -4.343859    0.786148    0.516189
H                -5.220603    1.019880   -0.071765
C                -1.700458   -4.007381    0.637067
H                -1.777006   -4.761330    1.408190
C                -2.524945   -4.022169   -0.477570
H                -3.287156   -4.784589   -0.583789
59
Br 170
Fe                 0.147182    0.118063   -0.031612
N                 0.321885    0.122324    1.913563
C                -0.780321    0.182590    2.679994
C                -0.688807    0.157890    4.070543
C                 0.566318    0.065337    4.658892
C                 1.698249   -0.008386    3.855845
C                 1.543207    0.021154    2.472838
H                 2.677554   -0.101595    4.302821
H                 0.661746    0.047568    5.737527
H                -1.576096    0.229127    4.683328
C                -1.045998   -1.096582   -2.336272
Br                 0.434852   -3.088376    2.210725
Br                 2.777387   -0.990199   -2.451513
Br                 1.221381    3.267089    1.681004
Br                -2.978354    1.785847   -1.726103
N                 2.295771   -0.318115    0.222381
C                -2.055040    0.320733    1.953245
N                -0.619620   -2.019925   -0.162875
N                -0.324319   -0.042542   -1.919212
C                 3.262679   -0.546206   -0.659412
C                -1.356717   -2.103122   -1.305492
N                 0.778009    2.081008   -0.814847
C                 4.622037   -0.521656   -0.352145
H                 5.362647   -0.707267   -1.117606
C                 2.657370   -0.113478    1.519704
N                -1.948775    0.702784    0.650351
C                -0.766025   -2.994759    0.728298
C                 0.755788    2.061866   -2.176904
C                 4.983591   -0.257627    0.961119
H                 6.029272   -0.217372    1.241368
C                 0.039272    0.926585   -2.781290
C                -2.318906   -3.086455   -1.499505
H                -2.915268   -3.103183   -2.400693
C                -1.044524   -0.235602   -4.572661
H                -1.324556   -0.314325   -5.615878
C                -4.447181    0.315411    1.834939
H                -5.418042    0.138682    2.281902
C                -3.282774    0.100998    2.565683
H                -3.334849   -0.241210    3.589565
C                 1.343918    3.065855   -2.937520
H                 1.338739    3.015364   -4.016885
C                 1.319557    3.138739   -0.221111
C                -0.307323    0.855373   -4.127639
H                -0.024351    1.638462   -4.816368
C                -1.424783   -1.222437   -3.671711
H                -1.988978   -2.081059   -4.007047
C                -3.075447    0.980795    0.003410
C                 1.926046    4.192242   -0.903433
H                 2.357359    5.022651   -0.361915
C                 3.989682   -0.065282    1.914384
H                 4.254116    0.125129    2.944712
C                 1.949845    4.136644   -2.289603
H                 2.421931    4.927880   -2.859368
C                -4.351150    0.791060    0.536087
H                -5.230564    1.020206   -0.049674
C                -1.706135   -4.020184    0.619006
H                -1.788050   -4.774258    1.389442
C                -2.512975   -4.043238   -0.508265
H                -3.266295   -4.812797   -0.625788
59
Br 171
Fe                 0.132513    0.110073   -0.028858
N                 0.320090    0.126467    1.913532
C                -0.777283    0.198607    2.686038
C                -0.677476    0.186875    4.076125
C                 0.580699    0.092805    4.657725
C                 1.707350    0.007113    3.848499
C                 1.544318    0.026426    2.466171
H                 2.688905   -0.086492    4.290396
H                 0.682654    0.083781    5.735862
H                -1.560580    0.268130    4.693682
C                -1.034351   -1.103612   -2.345177
Br                 0.394118   -3.079293    2.227715
Br                 2.754416   -1.035366   -2.455191
Br                 1.168993    3.274262    1.697917
Br                -2.995460    1.748534   -1.730605
N                 2.283903   -0.332000    0.214084
C                -2.055721    0.334292    1.965324
N                -0.629828   -2.023761   -0.165620
N                -0.322299   -0.046406   -1.919311
C                 3.246337   -0.569635   -0.670226
C                -1.350003   -2.113168   -1.318772
N                 0.761703    2.080297   -0.801480
C                 4.607364   -0.542145   -0.370257
H                 5.343892   -0.735512   -1.137727
C                 2.652766   -0.116509    1.507721
N                -1.955832    0.698262    0.656582
C                -0.781685   -2.998878    0.724460
C                 0.754355    2.061218   -2.163753
C                 4.976072   -0.265395    0.938291
H                 6.023229   -0.222314    1.212538
C                 0.045359    0.925615   -2.776080
C                -2.300480   -3.105152   -1.526169
H                -2.883908   -3.127428   -2.435642
C                -1.017246   -0.237541   -4.579521
H                -1.287847   -0.315139   -5.625301
C                -4.448651    0.339759    1.861638
H                -5.417575    0.174399    2.317089
C                -3.280836    0.129324    2.588036
H                -3.328530   -0.198566    3.616783
C                 1.350382    3.065142   -2.918299
H                 1.357503    3.013788   -3.997633
C                 1.293678    3.139924   -0.202398
C                -0.289717    0.856177   -4.125443
H                -0.004656    1.642461   -4.809648
C                -1.399517   -1.228945   -3.684416
H                -1.955649   -2.089879   -4.027154
C                -3.085155    0.971672    0.012204
C                 1.907133    4.193534   -0.878452
H                 2.330470    5.025137   -0.332499
C                 3.987142   -0.064693    1.894950
H                 4.256912    0.134904    2.922154
C                 1.948093    4.136748   -2.264129
H                 2.426391    4.927920   -2.828774
C                -4.358390    0.795983    0.555449
H                -5.240313    1.020611   -0.028276
C                -1.710625   -4.032861    0.601418
H                -1.797623   -4.787183    1.371037
C                -2.500014   -4.063800   -0.537905
H                -3.244322   -4.840345   -0.666375
59
Br 172
Fe                 0.117389    0.103086   -0.025650
N                 0.317989    0.130536    1.913621
C                -0.774501    0.213565    2.692097
C                -0.666311    0.213891    4.081529
C                 0.595020    0.118977    4.656215
C                 1.716385    0.022579    3.840870
C                 1.545213    0.031938    2.459356
H                 2.700228   -0.071004    4.277621
H                 0.703578    0.118175    5.733736
H                -1.545183    0.303998    4.703861
C                -1.021846   -1.110452   -2.353771
Br                 0.356573   -3.071041    2.242185
Br                 2.728836   -1.083487   -2.457980
Br                 1.115614    3.282742    1.714342
Br                -3.012108    1.711129   -1.734435
N                 2.270988   -0.346186    0.205745
C                -2.056516    0.347106    1.977270
N                -0.638791   -2.027768   -0.168731
N                -0.320135   -0.049808   -1.919021
C                 3.228437   -0.594387   -0.681213
C                -1.342638   -2.122827   -1.331647
N                 0.745003    2.080515   -0.787957
C                 4.591230   -0.564105   -0.389138
H                 5.323317   -0.765924   -1.158673
C                 2.647617   -0.119487    1.495378
N                -1.962764    0.692881    0.662921
C                -0.796066   -3.002933    0.720396
C                 0.752740    2.061242   -2.150264
C                 4.967641   -0.273956    0.914219
H                 6.016363   -0.228173    1.181965
C                 0.051969    0.924903   -2.770461
C                -2.282286   -3.122484   -1.551359
H                -2.853246   -3.149845   -2.468567
C                -0.987332   -0.240306   -4.586254
H                -1.247342   -0.317337   -5.634753
C                -4.450045    0.364412    1.887607
H                -5.417070    0.210941    2.351187
C                -3.279045    0.157497    2.609821
H                -3.322493   -0.155890    3.643251
C                 1.356121    3.065366   -2.898724
H                 1.375530    3.013187   -3.977883
C                 1.266958    3.142247   -0.183770
C                -0.270274    0.856482   -4.123020
H                 0.017347    1.645628   -4.802834
C                -1.372171   -1.235932   -3.696889
H                -1.919453   -2.099582   -4.046939
C                -3.094524    0.962361    0.021034
C                 1.886961    4.196133   -0.853539
H                 2.301965    5.029126   -0.303331
C                 3.984160   -0.064252    1.874542
H                 4.259707    0.144867    2.898317
C                 1.945054    4.138096   -2.238492
H                 2.429142    4.929382   -2.798015
C                -4.365285    0.801271    0.574468
H                -5.249565    1.021763   -0.007257
C                -1.714790   -4.044403    0.584917
H                -1.806966   -4.798730    1.353921
C                -2.487537   -4.082422   -0.565548
H                -3.223621   -4.865076   -0.703947
59
Br 173
Fe                 0.101933    0.097031   -0.022272
N                 0.315441    0.135070    1.913749
C                -0.771783    0.229339    2.698465
C                -0.654481    0.242079    4.086992
C                 0.610311    0.146937    4.654184
C                 1.725996    0.039726    3.832432
C                 1.545914    0.038169    2.451927
H                 2.712312   -0.053370    4.263637
H                 0.725954    0.154879    5.730930
H                -1.528760    0.341058    4.714418
C                -1.007656   -1.117105   -2.362708
Br                 0.319424   -3.062717    2.255308
Br                 2.698158   -1.139743   -2.459117
Br                 1.057854    3.292677    1.731502
Br                -3.031000    1.668776   -1.738316
N                 2.256168   -0.362254    0.197121
C                -2.057515    0.360775    1.989974
N                -0.646797   -2.031703   -0.172651
N                -0.317889   -0.052427   -1.918425
C                 3.207576   -0.623576   -0.692653
C                -1.334012   -2.132225   -1.345110
N                 0.727297    2.081635   -0.773532
C                 4.572344   -0.591302   -0.409678
H                 5.299184   -0.803701   -1.181334
C                 2.641679   -0.122893    1.481945
N                -1.970514    0.686773    0.669901
C                -0.809663   -3.006908    0.715415
C                 0.750797    2.062389   -2.135728
C                 4.957697   -0.285897    0.887498
H                 6.008197   -0.237994    1.147785
C                 0.059720    0.924737   -2.764309
C                -2.262491   -3.139505   -1.577268
H                -2.820358   -3.171973   -2.502336
C                -0.952346   -0.243829   -4.593455
H                -1.199853   -0.320883   -5.644966
C                -4.451517    0.391072    1.915366
H                -5.416354    0.250691    2.387579
C                -3.277083    0.188049    2.632995
H                -3.315814   -0.109367    3.671313
C                 1.360760    3.067525   -2.877492
H                 1.392849    3.014949   -3.956342
C                 1.237641    3.145948   -0.163865
C                -0.247286    0.856531   -4.120483
H                 0.043734    1.648240   -4.795845
C                -1.340656   -1.243485   -3.710005
H                -1.877856   -2.110311   -4.067755
C                -3.105000    0.951467    0.030654
C                 1.863542    4.200755   -0.826790
H                 2.269092    5.035414   -0.272082
C                 3.980670   -0.064909    1.851871
H                 4.263012    0.154837    2.871565
C                 1.939546    4.141783   -2.210783
H                 2.428879    4.933771   -2.764712
C                -4.372905    0.806377    0.594878
H                -5.259760    1.022227    0.015348
C                -1.718135   -4.055618    0.567644
H                -1.815810   -4.809834    1.336074
C                -2.473753   -4.100643   -0.593921
H                -3.201468   -4.889289   -0.742210
59
Br 174
Fe                 0.086479    0.090422   -0.018983
N                 0.312533    0.139294    1.913579
C                -0.768861    0.246923    2.704752
C                -0.641427    0.274415    4.092068
C                 0.626982    0.178901    4.651212
C                 1.736340    0.058429    3.822806
C                 1.546468    0.044043    2.443646
H                 2.725289   -0.034403    4.247986
H                 0.750335    0.197341    5.726966
H                -1.510515    0.384158    4.724827
C                -0.992075   -1.124132   -2.372038
Br                 0.279321   -3.054316    2.268929
Br                 2.664262   -1.203505   -2.459064
Br                 1.000335    3.300499    1.750695
Br                -3.051542    1.622973   -1.742020
N                 2.240068   -0.381768    0.188083
C                -2.058670    0.376668    2.003290
N                -0.654940   -2.036179   -0.177023
N                -0.315719   -0.055003   -1.917597
C                 3.184827   -0.658123   -0.704347
C                -1.323745   -2.142675   -1.359652
N                 0.708574    2.082561   -0.757567
C                 4.551626   -0.624313   -0.431104
H                 5.272752   -0.848607   -1.204753
C                 2.634987   -0.128555    1.467497
N                -1.979136    0.680444    0.677235
C                -0.823207   -3.011917    0.709440
C                 0.747137    2.064573   -2.119586
C                 4.946536   -0.302199    0.859099
H                 5.998894   -0.252415    1.111389
C                 0.067631    0.924990   -2.757324
C                -2.239258   -3.158615   -1.605400
H                -2.782899   -3.196452   -2.538703
C                -0.913201   -0.247916   -4.600820
H                -1.146183   -0.325425   -5.655603
C                -4.453018    0.422611    1.944941
H                -5.415370    0.297368    2.426395
C                -3.274932    0.223563    2.657562
H                -3.308685   -0.055884    3.701038
C                 1.361514    3.072487   -2.853970
H                 1.405502    3.020913   -3.932444
C                 1.206437    3.149489   -0.141917
C                -0.221818    0.856515   -4.117416
H                 0.073360    1.650608   -4.788133
C                -1.305696   -1.251617   -3.723720
H                -1.831464   -2.121987   -4.089748
C                -3.116519    0.940558    0.041063
C                 1.836012    4.206820   -0.797423
H                 2.231312    5.043146   -0.237854
C                 3.976542   -0.068166    1.827501
H                 4.266205    0.163269    2.842558
C                 1.928774    4.148533   -2.180335
H                 2.421461    4.942629   -2.728235
C                -4.381189    0.813745    0.616728
H                -5.270755    1.024752    0.039581
C                -1.719490   -4.069027    0.548123
H                -1.822504   -4.823481    1.315620
C                -2.456324   -4.121607   -0.625169
H                -3.174186   -4.917134   -0.784330
59
Br 175
Fe                 0.070872    0.082625   -0.015598
N                 0.309264    0.142710    1.913537
C                -0.766095    0.264430    2.711009
C                -0.628396    0.307066    4.096845
C                 0.643568    0.211105    4.647881
C                 1.746420    0.076697    3.813038
C                 1.546642    0.049030    2.435434
H                 2.737945   -0.015915    4.232191
H                 0.774702    0.240452    5.722467
H                -1.492126    0.427980    4.734809
C                -0.977109   -1.131503   -2.381231
Br                 0.236864   -3.046425    2.282333
Br                 2.630693   -1.266697   -2.457889
Br                 0.946182    3.305641    1.769977
Br                -3.071745    1.576226   -1.745064
N                 2.223892   -0.402191    0.179611
C                -2.059873    0.393538    2.016713
N                -0.664209   -2.041372   -0.181597
N                -0.314018   -0.058290   -1.916659
C                 3.162152   -0.692744   -0.715279
C                -1.313533   -2.154054   -1.374556
N                 0.690173    2.082369   -0.741421
C                 4.530896   -0.656694   -0.451790
H                 5.246426   -0.892315   -1.227263
C                 2.627996   -0.134925    1.453380
N                -1.987811    0.674092    0.684922
C                -0.837091   -3.018303    0.702651
C                 0.742741    2.066234   -2.103140
C                 4.935097   -0.317825    0.831176
H                 5.989223   -0.265565    1.075442
C                 0.074907    0.924755   -2.749970
C                -2.214209   -3.179723   -1.634665
H                -2.742886   -3.223198   -2.576279
C                -0.874980   -0.251664   -4.607535
H                -1.093578   -0.329191   -5.665387
C                -4.454274    0.458643    1.974740
H                -5.414040    0.350369    2.465382
C                -3.272684    0.262428    2.682208
H                -3.301472    0.002076    3.730771
C                 1.360599    3.077406   -2.830164
H                 1.415712    3.027343   -3.908181
C                 1.176053    3.151577   -0.119895
C                -0.197136    0.856460   -4.113752
H                 0.102088    1.653005   -4.779720
C                -1.271656   -1.259495   -3.737019
H                -1.786137   -2.133052   -4.111340
C                -3.127897    0.930553    0.051935
C                 1.808404    4.211883   -0.768014
H                 2.193784    5.049619   -0.203662
C                 3.972021   -0.071337    1.803405
H                 4.268881    0.172097    2.813573
C                 1.916564    4.155051   -2.149767
H                 2.411843    4.951621   -2.691702
C                -4.389171    0.824326    0.638970
H                -5.281279    1.031145    0.064238
C                -1.719033   -4.085047    0.526832
H                -1.826632   -4.840344    1.292864
C                -2.436004   -4.145539   -0.658346
H                -3.142366   -4.948915   -0.829120
59
Br 176
Fe                 0.055336    0.073774   -0.012400
N                 0.306002    0.145610    1.913498
C                -0.763749    0.279356    2.716813
C                -0.616570    0.334714    4.101091
C                 0.658677    0.238623    4.644596
C                 1.755487    0.093016    3.803803
C                 1.546506    0.053818    2.427748
H                 2.749461    0.001042    4.217240
H                 0.796994    0.277047    5.717990
H                -1.475336    0.464793    4.743860
C                -0.964757   -1.138705   -2.389664
Br                 0.193420   -3.038998    2.295217
Br                 2.602184   -1.322876   -2.456063
Br                 0.893653    3.310786    1.786307
Br                -3.090168    1.533137   -1.746492
N                 2.209268   -0.420538    0.172046
C                -2.061154    0.408587    2.029319
N                -0.675154   -2.046393   -0.185663
N                -0.312514   -0.062640   -1.915937
C                 3.142173   -0.722318   -0.724853
C                -1.305090   -2.165322   -1.388518
N                 0.672658    2.081105   -0.726821
C                 4.512579   -0.682034   -0.470315
H                 5.223348   -0.926861   -1.247306
C                 2.621401   -0.139487    1.440358
N                -1.996181    0.667929    0.692700
C                -0.851953   -3.024724    0.696317
C                 0.739533    2.065893   -2.088045
C                 4.924688   -0.327100    0.805701
H                 5.980291   -0.270766    1.042559
C                 0.081528    0.923273   -2.743109
C                -2.189965   -3.201149   -1.662602
H                -2.703603   -3.250531   -2.612201
C                -0.843113   -0.254023   -4.612983
H                -1.049979   -0.330516   -5.673263
C                -4.455262    0.494627    2.002574
H                -5.412481    0.403256    2.501558
C                -3.270599    0.298963    2.704915
H                -3.294849    0.055724    3.757700
C                 1.362680    3.078720   -2.808258
H                 1.429028    3.029287   -3.885659
C                 1.148171    3.152161   -0.100191
C                -0.175906    0.856269   -4.109905
H                 0.126938    1.655288   -4.771233
C                -1.243621   -1.265771   -3.748729
H                -1.749177   -2.141228   -4.130592
C                -3.138552    0.922579    0.062983
C                 1.785392    4.213812   -0.741436
H                 2.162245    5.052584   -0.172874
C                 3.967511   -0.070602    1.781165
H                 4.270495    0.184656    2.786585
C                 1.909156    4.157342   -2.121799
H                 2.408604    4.955080   -2.658159
C                -4.396448    0.837302    0.660416
H                -5.290782    1.041932    0.088369
C                -1.718464   -4.101535    0.506237
H                -1.829865   -4.857912    1.270646
C                -2.415488   -4.170108   -0.690354
H                -3.109461   -4.981728   -0.872555
59
Br 177
Fe                 0.040147    0.064818   -0.009499
N                 0.303378    0.148140    1.913184
C                -0.761001    0.291760    2.722209
C                -0.604731    0.358475    4.104858
C                 0.673800    0.263529    4.640944
C                 1.764846    0.109081    3.794336
C                 1.546949    0.059157    2.419886
H                 2.761287    0.018664    4.202148
H                 0.819120    0.310171    5.713083
H                -1.458810    0.495925    4.752280
C                -0.953791   -1.145254   -2.397694
Br                 0.150392   -3.032152    2.306228
Br                 2.576774   -1.375647   -2.453841
Br                 0.836448    3.317772    1.800240
Br                -3.107493    1.491422   -1.746307
N                 2.196013   -0.437405    0.164586
C                -2.061877    0.420423    2.041238
N                -0.687383   -2.050512   -0.189611
N                -0.310750   -0.067252   -1.915447
C                 3.124118   -0.749157   -0.734013
C                -1.299006   -2.174934   -1.401478
N                 0.654562    2.079891   -0.713245
C                 4.496042   -0.703133   -0.488296
H                 5.202456   -0.956220   -1.266603
C                 2.615666   -0.142191    1.427293
N                -2.003953    0.660346    0.700524
C                -0.868694   -3.029781    0.690482
C                 0.737854    2.064372   -2.073679
C                 4.915393   -0.331937    0.780622
H                 5.972318   -0.270429    1.010171
C                 0.089101    0.920931   -2.736743
C                -2.169724   -3.219420   -1.688121
H                -2.668943   -3.274143   -2.645076
C                -0.812159   -0.256499   -4.618100
H                -1.007735   -0.331880   -5.680598
C                -4.455444    0.525986    2.028644
H                -5.410037    0.450342    2.535227
C                -3.267884    0.330446    2.725979
H                -3.287555    0.102909    3.782358
C                 1.368361    3.077585   -2.786909
H                 1.447587    3.027716   -3.863416
C                 1.119385    3.152949   -0.081796
C                -0.154044    0.855175   -4.106327
H                 0.153050    1.656210   -4.763230
C                -1.217676   -1.271312   -3.759715
H                -1.715743   -2.147983   -4.148473
C                -3.148515    0.913358    0.074028
C                 1.763570    4.214734   -0.715975
H                 2.131638    5.054729   -0.143471
C                 3.963656   -0.066568    1.759023
H                 4.272222    0.200831    2.759569
C                 1.905284    4.157198   -2.094492
H                 2.410583    4.955108   -2.625088
C                -4.402923    0.847784    0.681027
H                -5.299455    1.050933    0.111906
C                -1.721639   -4.114962    0.487705
H                -1.837327   -4.872048    1.250768
C                -2.399788   -4.190629   -0.719285
H                -3.082755   -5.009200   -0.911690
59
Br 178
Fe                 0.024940    0.056963   -0.006597
N                 0.300798    0.152005    1.912830
C                -0.758310    0.303881    2.727507
C                -0.593127    0.381157    4.108488
C                 0.688732    0.288207    4.637002
C                 1.774151    0.126087    3.784650
C                 1.547438    0.065923    2.411892
H                 2.773022    0.037421    4.186904
H                 0.841064    0.342579    5.707803
H                -1.442585    0.524947    4.760587
C                -0.944094   -1.150482   -2.405146
Br                 0.107335   -3.024424    2.316204
Br                 2.551812   -1.427010   -2.450732
Br                 0.779730    3.325747    1.812402
Br                -3.125560    1.448652   -1.745040
N                 2.182994   -0.453120    0.157370
C                -2.062620    0.431015    2.053063
N                -0.700661   -2.053520   -0.193492
N                -0.308953   -0.071246   -1.914869
C                 3.106383   -0.774505   -0.742820
C                -1.294573   -2.182877   -1.413734
N                 0.637118    2.079107   -0.700407
C                 4.479740   -0.722669   -0.505975
H                 5.181859   -0.984070   -1.285411
C                 2.610029   -0.143426    1.414191
N                -2.011762    0.652447    0.708761
C                -0.886346   -3.033631    0.684781
C                 0.737717    2.062563   -2.059732
C                 4.906166   -0.335162    0.755612
H                 5.964344   -0.268448    0.977808
C                 0.097336    0.918742   -2.730458
C                -2.151761   -3.235302   -1.712126
H                -2.636963   -3.294959   -2.675966
C                -0.782300   -0.258038   -4.622558
H                -0.967028   -0.332196   -5.687083
C                -4.455585    0.551750    2.053462
H                -5.407465    0.489553    2.566927
C                -3.265068    0.358143    2.746157
H                -3.279948    0.145517    3.805695
C                 1.377193    3.075028   -2.765992
H                 1.470269    3.023924   -3.841335
C                 1.091886    3.153988   -0.064500
C                -0.131775    0.854275   -4.102613
H                 0.180267    1.656812   -4.755331
C                -1.193826   -1.275252   -3.769850
H                -1.685837   -2.152409   -4.165111
C                -3.158712    0.902462    0.085303
C                 1.744305    4.215024   -0.691610
H                 2.103813    5.056246   -0.115473
C                 3.959792   -0.060882    1.736765
H                 4.273724    0.218818    2.732249
C                 1.904948    4.155521   -2.067916
H                 2.417171    4.952830   -2.592750
C                -4.409576    0.853582    0.700943
H                -5.308481    1.053682    0.134509
C                -1.726412   -4.126460    0.470180
H                -1.846384   -4.884215    1.231909
C                -2.386372   -4.208564   -0.746503
H                -3.058821   -5.033508   -0.948497
59
Br 179
Fe                 0.008831    0.016441   -0.001345
N                 0.306751    0.158483    1.910713
C                -0.738962    0.329740    2.738809
C                -0.550866    0.439529    4.114617
C                 0.739334    0.357103    4.624146
C                 1.810632    0.173456    3.758358
C                 1.561169    0.081603    2.391192
H                 2.815791    0.091387    4.146303
H                 0.909100    0.435508    5.690831
H                -1.389017    0.598678    4.777706
C                -0.934183   -1.173824   -2.417711
Br                 0.016759   -3.006542    2.341522
Br                 2.495585   -1.563607   -2.437742
Br                 0.679015    3.340942    1.826857
Br                -3.175520    1.319676   -1.734787
N                 2.162600   -0.506310    0.142806
C                -2.052878    0.441097    2.081678
N                -0.729544   -2.070456   -0.200041
N                -0.306503   -0.096481   -1.912398
C                 3.073088   -0.850906   -0.762317
C                -1.284315   -2.215717   -1.437103
N                 0.606821    2.064790   -0.676066
C                 4.449836   -0.781889   -0.550190
H                 5.140772   -1.063818   -1.332457
C                 2.608327   -0.153645    1.382055
N                -2.023211    0.611932    0.729396
C                -0.915808   -3.053530    0.675204
C                 0.743620    2.039061   -2.032223
C                 4.894245   -0.350453    0.690637
H                 5.955462   -0.268808    0.892399
C                 0.106670    0.899917   -2.715627
C                -2.100571   -3.293718   -1.759156
H                -2.553445   -3.369812   -2.737329
C                -0.759491   -0.259420   -4.624945
H                -0.938448   -0.322650   -5.691160
C                -4.444786    0.580692    2.117988
H                -5.388220    0.545534    2.649277
C                -3.244215    0.403628    2.797005
H                -3.242810    0.231576    3.863899
C                 1.415352    3.037935   -2.727442
H                 1.537502    2.977279   -3.799432
C                 1.054194    3.140307   -0.035853
C                -0.112487    0.847929   -4.090081
H                 0.202445    1.657714   -4.732447
C                -1.174662   -1.285684   -3.785071
H                -1.664228   -2.158261   -4.193086
C                -3.179047    0.846506    0.116549
C                 1.738906    4.187941   -0.651626
H                 2.091668    5.029334   -0.071555
C                 3.962389   -0.050971    1.678568
H                 4.290485    0.264294    2.658711
C                 1.938916    4.115881   -2.021939
H                 2.477211    4.902098   -2.537356
C                -4.419444    0.831051    0.754391
H                -5.326448    1.016388    0.195927
C                -1.715870   -4.170682    0.436371
H                -1.838040   -4.930532    1.195653
C                -2.334347   -4.273587   -0.800533
H                -2.974494   -5.118868   -1.022415
59
Br 180
Fe                 0.010078    0.014753   -0.001302
N                 0.321019    0.144325    1.909455
C                -0.721011    0.313485    2.742986
C                -0.527168    0.416614    4.118435
C                 0.765244    0.331088    4.621822
C                 1.832648    0.151407    3.750391
C                 1.577391    0.065838    2.383795
H                 2.839551    0.067786    4.133468
H                 0.939861    0.404420    5.688088
H                -1.362298    0.573353    4.785929
C                -0.926375   -1.195275   -2.412508
Br                 0.019709   -3.016988    2.352317
Br                 2.500024   -1.576761   -2.449275
Br                 0.676714    3.329661    1.816935
Br                -3.167470    1.306879   -1.723337
N                 2.171060   -0.516291    0.131409
C                -2.037030    0.429778    2.091124
N                -0.726766   -2.082297   -0.190417
N                -0.300844   -0.114810   -1.911939
C                 3.079453   -0.858179   -0.776728
C                -1.282164   -2.230323   -1.426727
N                 0.606785    2.051551   -0.684225
C                 4.456878   -0.784658   -0.569918
H                 5.145669   -1.064088   -1.354974
C                 2.620688   -0.164272    1.369364
N                -2.011376    0.601319    0.738753
C                -0.917216   -3.061531    0.688068
C                 0.743926    2.022544   -2.040407
C                 4.904735   -0.352817    0.669442
H                 5.966435   -0.267863    0.867256
C                 0.113423    0.877546   -2.719974
C                -2.104642   -3.304940   -1.744396
H                -2.558282   -3.382104   -2.722164
C                -0.741037   -0.296380   -4.625432
H                -0.914039   -0.367677   -5.692118
C                -4.428356    0.576670    2.134453
H                -5.370242    0.544410    2.668662
C                -3.226342    0.395608    2.809895
H                -3.222331    0.223177    3.876715
C                 1.409927    3.023583   -2.737943
H                 1.532182    2.961368   -3.809816
C                 1.049279    3.130461   -0.046138
C                -0.098658    0.815827   -4.095099
H                 0.218540    1.621440   -4.741576
C                -1.159601   -1.316966   -3.780312
H                -1.645940   -2.193201   -4.184341
C                -3.168400    0.838298    0.128869
C                 1.727730    4.180403   -0.664699
H                 2.076454    5.024914   -0.086732
C                 3.975512   -0.058011    1.661215
H                 4.306051    0.256439    2.640781
C                 1.927161    4.106310   -2.035045
H                 2.460549    4.894494   -2.552547
C                -4.406694    0.826630    0.770636
H                -5.314975    1.014062    0.214963
C                -1.723712   -4.175203    0.454192
H                -1.849131   -4.931603    1.216389
C                -2.343932   -4.279439   -0.781685
H                -2.989198   -5.121831   -0.999707
59
I 140
Fe                 8.005782   11.607429    5.928769
N                 9.953132   11.439108    6.806260
C                10.947414   10.709368    6.279096
C                12.241106   10.744425    6.799788
C                12.496272   11.540668    7.908740
C                11.465798   12.298054    8.450671
C                10.204209   12.237913    7.862247
H                11.655280   12.941386    9.297726
H                13.487431   11.575184    8.344476
H                13.017608   10.134944    6.357052
C                 7.438666   11.000337    3.174569
I                10.420475   14.768849    5.534140
I                 5.294517   13.862045    6.440228
I                 8.076794   10.022594    9.515482
I                 7.330696    7.190808    4.496564
N                 7.980376   13.057953    7.506031
C                10.619741    9.828344    5.137495
N                 9.062388   12.421908    4.193459
N                 6.967991   10.892859    4.424422
C                 6.956434   13.854281    7.792744
C                 8.732081   11.689051    3.085751
N                 6.530822   10.455478    6.945936
C                 6.925651   14.702842    8.895045
H                 6.068103   15.331547    9.089450
C                 9.077731   13.090058    8.302035
N                 9.428477    9.201559    5.197602
C                10.120085   13.225998    4.090685
C                 5.468529   10.217183    6.112789
C                 8.038392   14.712495    9.727728
H                 8.056194   15.352666   10.601623
C                 5.757603   10.374409    4.680606
C                 9.530619   11.637282    1.954689
H                 9.247525   11.017123    1.115508
C                 5.412679   10.048502    2.335597
H                 4.796534    9.715650    1.509525
C                11.147752    8.776593    3.054020
H                11.802657    8.628511    2.203382
C                11.509226    9.644196    4.081834
H                12.447022   10.183570    4.052907
C                 4.233837    9.798421    6.580448
H                 3.412154    9.646201    5.895084
C                 6.378826   10.127792    8.229658
C                 4.932314    9.959672    3.637984
H                 3.954398    9.542846    3.832600
C                 6.685689   10.557466    2.091224
H                 7.065376   10.639158    1.082211
C                 9.137732    8.343510    4.244966
C                 5.163303    9.716728    8.781792
H                 5.090928    9.491674    9.836480
C                 9.130148   13.906179    9.425721
H                10.001097   13.915656   10.064635
C                 4.067433    9.583052    7.944166
H                 3.107901    9.277103    8.343053
C                 9.941362    8.089763    3.132429
H                 9.640137    7.384901    2.369860
C                10.991396   13.217320    2.998939
H                11.856255   13.865605    2.985089
C                10.705607   12.381079    1.930483
H                11.369690   12.339210    1.075840
59
I 141
Fe                 8.014983   11.599908    5.922747
N                 9.954514   11.441237    6.808340
C                10.951720   10.713488    6.283749
C                12.243100   10.749091    6.810027
C                12.492702   11.543825    7.921333
C                11.459279   12.299513    8.460016
C                10.200253   12.238990    7.866334
H                11.644491   12.941848    9.308772
H                13.481991   11.578614    8.361267
H                13.022195   10.141223    6.369711
C                 7.427905   11.005175    3.171821
I                10.442549   14.749026    5.525915
I                 5.296455   13.861026    6.423133
I                 8.096822   10.001009    9.504020
I                 7.333535    7.210776    4.472960
N                 7.977507   13.057010    7.500821
C                10.628953    9.834264    5.139443
N                 9.066995   12.411346    4.187482
N                 6.961320   10.898824    4.423295
C                 6.951658   13.851776    7.783906
C                 8.726716   11.683574    3.079424
N                 6.538301   10.450366    6.944795
C                 6.914449   14.698565    8.887488
H                 6.055294   15.326061    9.078707
C                 9.070849   13.089168    8.302149
N                 9.433819    9.213751    5.189964
C                10.129165   13.209282    4.082089
C                 5.469552   10.221567    6.117214
C                 8.023065   14.708070    9.725620
H                 8.035950   15.346802   10.600660
C                 5.750248   10.384693    4.684040
C                 9.521231   11.627626    1.945794
H                 9.230578   11.011356    1.106322
C                 5.392448   10.067899    2.339716
H                 4.770570    9.740962    1.515574
C                11.168243    8.779260    3.060483
H                11.829084    8.627864    2.215047
C                11.525479    9.645963    4.090521
H                12.465889   10.181067    4.068514
C                 4.236028    9.805311    6.590218
H                 3.409647    9.660014    5.909022
C                 6.392190   10.117673    8.227839
C                 4.917662    9.977718    3.644096
H                 3.938395    9.565525    3.841917
C                 6.667700   10.569190    2.090811
H                 7.043860   10.650030    1.080393
C                 9.146907    8.355739    4.235831
C                 5.178282    9.709126    8.785416
H                 5.111194    9.479614    9.839494
C                 9.117202   13.903500    9.427475
H                 9.985136   13.912875   10.070507
C                 4.076922    9.583602    7.953741
H                 3.118612    9.279397    8.356880
C                 9.958676    8.097209    3.130333
H                 9.660706    7.392602    2.366254
C                10.996536   13.196238    2.987331
H                11.865511   13.838941    2.971231
C                10.701632   12.362921    1.919051
H                11.362720   12.317413    1.062280
59
I 142
Fe                 8.024893   11.592289    5.916502
N                 9.956093   11.443299    6.810562
C                10.955834   10.716892    6.288682
C                12.245009   10.752863    6.820153
C                12.489475   11.546514    7.933419
C                11.453448   12.300977    8.468836
C                10.196853   12.240256    7.870193
H                11.634729   12.942490    9.319071
H                13.476979   11.581450    8.377326
H                13.026422   10.146194    6.382347
C                 7.418598   11.010486    3.169052
I                10.463623   14.731030    5.518437
I                 5.297980   13.857684    6.407105
I                 8.115735    9.981310    9.493507
I                 7.335039    7.228770    4.455511
N                 7.975060   13.055751    7.495675
C                10.637005    9.838990    5.142327
N                 9.072048   12.402057    4.181742
N                 6.955936   10.904651    4.422063
C                 6.947135   13.848624    7.775269
C                 8.722261   11.679465    3.073233
N                 6.546228   10.444963    6.943332
C                 6.903666   14.694072    8.879781
H                 6.042759   15.320096    9.067951
C                 9.064634   13.088560    8.301938
N                 9.438131    9.224814    5.184794
C                10.138000   13.194709    4.073785
C                 5.471626   10.224935    6.120953
C                 8.008504   14.704181    9.722854
H                 8.016623   15.341846   10.598735
C                 5.744435   10.394111    4.686981
C                 9.512664   11.620232    1.936950
H                 9.214968   11.007698    1.097203
C                 5.374475   10.086823    2.343272
H                 4.747226    9.765731    1.520899
C                11.184735    8.780552    3.067340
H                11.850326    8.625752    2.226268
C                11.539253    9.646200    4.099203
H                12.482288   10.176842    4.083009
C                 4.239242    9.810727    6.598760
H                 3.408656    9.671724    5.921384
C                 6.405374   10.107821    8.225719
C                 4.905091    9.994640    3.649495
H                 3.924706    9.586487    3.850258
C                 6.651630   10.581329    2.090168
H                 7.024286   10.661952    1.078424
C                 9.153782    8.366697    4.229699
C                 5.192990    9.701442    8.788237
H                 5.130675    9.467967    9.841737
C                 9.105138   13.901553    9.428509
H                 9.970305   13.911302   10.075290
C                 4.086744    9.583109    7.962009
H                 3.129600    9.280337    8.368983
C                 9.972008    8.103514    3.130097
H                 9.676165    7.399287    2.364840
C                11.001173   13.178420    2.975828
H                11.873646   13.816301    2.957416
C                10.697750   12.348042    1.907614
H                11.355720   12.299696    1.048606
59
I 143
Fe                 8.035473   11.584348    5.910068
N                 9.957853   11.445005    6.812972
C                10.959940   10.719610    6.293854
C                12.246945   10.755766    6.830336
C                12.486498   11.548486    7.945395
C                11.448065   12.301980    8.477540
C                10.193835   12.241226    7.874082
H                11.625601   12.942716    9.329161
H                13.472244   11.583455    8.393181
H                13.030509   10.150083    6.395045
C                 7.410403   11.015304    3.166345
I                10.483888   14.713755    5.511442
I                 5.299698   13.853683    6.391723
I                 8.132921    9.963384    9.484412
I                 7.336750    7.244791    4.441016
N                 7.973039   13.054215    7.490624
C                10.644634    9.842947    5.145640
N                 9.077431   12.393070    4.176036
N                 6.951552   10.909763    4.420857
C                 6.943033   13.845079    7.766909
C                 8.718348   11.675823    3.067010
N                 6.554205   10.439461    6.941906
C                 6.893372   14.689134    8.872369
H                 6.030680   15.313568    9.057649
C                 9.058909   13.087740    8.301715
N                 9.442335    9.234728    5.180888
C                10.146471   13.181329    4.065428
C                 5.474236   10.227771    6.124393
C                 7.994532   14.699951    9.720203
H                 7.997938   15.336505   10.596930
C                 5.739830   10.402290    4.689743
C                 9.504247   11.614436    1.927759
H                 9.199774   11.005680    1.087690
C                 5.358412   10.103896    2.346709
H                 4.726179    9.788177    1.526069
C                11.199235    8.781907    3.073857
H                11.868808    8.624194    2.236506
C                11.551766    9.646145    4.107594
H                12.497225   10.172557    4.096645
C                 4.242628    9.816280    6.606620
H                 3.408205    9.683381    5.932743
C                 6.417738   10.098979    8.223797
C                 4.894277   10.009546    3.654664
H                 3.913066    9.604782    3.858320
C                 6.637091   10.592533    2.089544
H                 7.006250   10.673231    1.076518
C                 9.159959    8.376674    4.224864
C                 5.206506    9.695459    8.790895
H                 5.148293    9.458915    9.843946
C                 9.093673   13.899369    9.429498
H                 9.956141   13.909481   10.079908
C                 4.095875    9.583861    7.969629
H                 3.139608    9.283087    8.380139
C                 9.983596    8.109599    3.130281
H                 9.689348    7.406037    2.363796
C                11.004938   13.163047    2.963888
H                11.880303   13.796874    2.942996
C                10.693287   12.335814    1.895569
H                11.347780   12.285597    1.034019
59
I 144
Fe                 8.046479   11.576186    5.903436
N                 9.959745   11.446523    6.815385
C                10.964114   10.722010    6.299064
C                12.248964   10.758302    6.840441
C                12.483696   11.550169    7.957198
C                11.442917   12.302716    8.486119
C                10.191010   12.241964    7.877953
H                11.616779   12.942647    9.339112
H                13.467697   11.585166    8.408796
H                13.034608   10.153529    6.407657
C                 7.402951   11.019696    3.163584
I                10.503498   14.696919    5.504576
I                 5.301725   13.850042    6.376854
I                 8.149069    9.946020    9.475860
I                 7.338766    7.259528    4.428536
N                 7.971228   13.052516    7.485714
C                10.652122    9.846460    5.149171
N                 9.082981   12.384287    4.170122
N                 6.947846   10.914403    4.419583
C                 6.939203   13.841331    7.758950
C                 8.714725   11.672509    3.060569
N                 6.562169   10.433887    6.940405
C                 6.883376   14.683668    8.865580
H                 6.018911   15.306450    9.048164
C                 9.053410   13.086595    8.301596
N                 9.446574    9.244027    5.177715
C                10.154584   13.168811    4.056763
C                 5.477118   10.230488    6.127576
C                 7.980850   14.694966    9.718131
H                 7.979558   15.330134   10.595875
C                 5.736048   10.409627    4.692317
C                 9.495751   11.609882    1.918067
H                 9.184650   11.004983    1.077639
C                 5.343738   10.119306    2.350054
H                 4.706849    9.808433    1.531163
C                11.212779    8.782953    3.080360
H                11.885925    8.622454    2.246420
C                11.563693    9.645747    4.115871
H                12.511456   10.168048    4.109811
C                 4.245931    9.822603    6.614050
H                 3.407837    9.695979    5.943516
C                 6.429509   10.090830    8.221911
C                 4.884738   10.022808    3.659665
H                 3.902969    9.620858    3.866249
C                 6.623619   10.602833    2.088889
H                 6.989293   10.683736    1.074613
C                 9.165887    8.385946    4.220928
C                 5.219115    9.690983    8.793428
H                 5.164553    9.451946    9.846112
C                 9.082479   13.896544    9.430780
H                 9.942259   13.906826   10.084777
C                 4.104352    9.586205    7.976860
H                 3.148704    9.288135    8.390775
C                 9.994389    8.115211    3.130958
H                 9.701478    7.412328    2.363337
C                11.007917   13.149518    2.951324
H                11.885718   13.779870    2.927797
C                10.688189   12.325637    1.882769
H                11.338874   12.274329    1.018408
59
I 145
Fe                 8.057735   11.568158    5.896523
N                 9.961627   11.448218    6.817639
C                10.968307   10.724608    6.304173
C                12.251006   10.761157    6.850364
C                12.480873   11.552230    7.968762
C                11.437673   12.303632    8.494553
C                10.188080   12.242767    7.881746
H                11.607810   12.942689    9.348961
H                13.463133   11.587384    8.424115
H                13.038754   10.157332    6.420103
C                 7.395986   11.024070    3.160605
I                10.523416   14.680045    5.497522
I                 5.304060   13.847451    6.361981
I                 8.165748    9.927195    9.466299
I                 7.340572    7.273852    4.418193
N                 7.969316   13.050913    7.480843
C                10.659451    9.849860    5.152933
N                 9.088768   12.375795    4.163731
N                 6.944644   10.919053    4.418096
C                 6.935313   13.837633    7.751255
C                 8.711306   11.669597    3.053705
N                 6.570410   10.428266    6.938559
C                 6.873175   14.677704    8.859429
H                 6.006952   15.298791    9.039465
C                 9.047712   13.085214    8.301630
N                 9.450606    9.253440    5.175193
C                10.162743   13.156789    4.047522
C                 5.480293   10.233511    6.130497
C                 7.966796   14.689015    9.716865
H                 7.960678   15.322335   10.595929
C                 5.732817   10.416867    4.694668
C                 9.487141   11.606250    1.907726
H                 9.169397   11.005307    1.066945
C                 5.329906   10.133942    2.353295
H                 4.688552    9.827531    1.536205
C                11.225629    8.783012    3.087453
H                11.902148    8.619294    2.256885
C                11.575237    9.644677    4.124366
H                12.525347   10.162691    4.122892
C                 4.249367    9.829882    6.621308
H                 3.407540    9.709970    5.954202
C                 6.441545   10.082587    8.219632
C                 4.875983   10.035450    3.664524
H                 3.893818    9.636008    3.874127
C                 6.610793   10.612757    2.088100
H                 6.972963   10.693860    1.072581
C                 9.171371    8.394901    4.218093
C                 5.231904    9.686951    8.795670
H                 5.180969    9.445330    9.847948
C                 9.070933   13.892911    9.432602
H                 9.927927   13.903036   10.090283
C                 4.112930    9.589625    7.983913
H                 3.157804    9.294753    8.401318
C                10.004449    8.120021    3.132692
H                 9.712670    7.417531    2.364278
C                11.010611   13.137025    2.937959
H                11.890669   13.764111    2.911687
C                10.682706   12.316740    1.869082
H                11.329308   12.264781    1.001705
59
I 146
Fe                 8.069151   11.560447    5.889434
N                 9.963429   11.450209    6.819714
C                10.972474   10.727523    6.309285
C                12.252979   10.764506    6.860331
C                12.477818   11.554902    7.980296
C                11.432057   12.304953    8.502953
C                10.184832   12.243779    7.885471
H                11.598308   12.943105    9.358812
H                13.458305   11.590390    8.439422
H                13.042914   10.161648    6.432740
C                 7.389194   11.029152    3.157412
I                10.544736   14.662700    5.490291
I                 5.306867   13.845471    6.345889
I                 8.184261    9.905598    9.454787
I                 7.341604    7.288399    4.409924
N                 7.967098   13.049382    7.475793
C                10.666572    9.853148    5.157124
N                 9.094848   12.367855    4.156833
N                 6.941880   10.924160    4.416449
C                 6.931105   13.834037    7.743171
C                 8.707948   11.667451    3.046395
N                 6.579321   10.422400    6.936291
C                 6.862349   14.671560    8.853034
H                 5.994398   15.291019    9.030362
C                 9.041513   13.083713    8.301694
N                 9.454215    9.263283    5.173397
C                10.171345   13.145052    4.037675
C                 5.483989   10.236813    6.133285
C                 7.951808   14.682529    9.715716
H                 7.940607   15.313749   10.596245
C                 5.730005   10.424612    4.696933
C                 9.478259   11.603570    1.896726
H                 9.153641   11.006742    1.055636
C                 5.316188   10.149371    2.356554
H                 4.670283    9.847533    1.541346
C                11.237933    8.781416    3.095735
H                11.917776    8.613646    2.268707
C                11.586506    9.642468    4.133525
H                12.539127   10.155803    4.136409
C                 4.253412    9.837548    6.628682
H                 3.407654    9.724816    5.965275
C                 6.454713   10.073354    8.216736
C                 4.867541   10.048701    3.669430
H                 3.885052    9.651705    3.882198
C                 6.597972   10.623590    2.087200
H                 6.956434   10.705159    1.070404
C                 9.176191    8.403697    4.216574
C                 5.245997    9.681927    8.797553
H                 5.199021    9.437069    9.849269
C                 9.058525   13.888807    9.434681
H                 9.912531   13.898605   10.096281
C                 4.122530    9.592853    7.990996
H                 3.168028    9.301235    8.412107
C                10.013752    8.123677    3.135981
H                 9.722907    7.421141    2.367254
C                11.013445   13.124991    2.923789
H                11.895856   13.748634    2.894689
C                10.676959   12.308679    1.854505
H                11.319215   12.256223    0.983936
59
I 147
Fe                 8.080702   11.552845    5.882366
N                 9.965153   11.452116    6.821704
C                10.976634   10.730395    6.314496
C                12.254858   10.767918    6.870560
C                12.474455   11.557658    7.992089
C                11.425999   12.306220    8.511526
C                10.181250   12.244634    7.889228
H                11.588171   12.943433    9.368880
H                13.453098   11.593569    8.455091
H                13.047082   10.166056    6.445812
C                 7.382334   11.034990    3.154247
I                10.567742   14.644504    5.483212
I                 5.310654   13.844024    6.327815
I                 8.203784    9.882454    9.442430
I                 7.342393    7.303000    4.402237
N                 7.964713   13.047791    7.470428
C                10.673721    9.856152    5.161612
N                 9.101093   12.360373    4.149668
N                 6.939415   10.929630    4.414907
C                 6.926806   13.830625    7.734262
C                 8.704385   11.666137    3.038833
N                 6.588725   10.416262    6.933968
C                 6.851154   14.665573    8.845751
H                 5.981592   15.283655    9.019997
C                 9.034895   13.081962    8.301704
N                 9.457744    9.273176    5.171835
C                10.180287   13.133468    4.027432
C                 5.488124   10.240171    6.136225
C                 7.936081   14.675856    9.714121
H                 7.919555   15.304925   10.596111
C                 5.727536   10.432630    4.699407
C                 9.468688   11.602054    1.885162
H                 9.136843   11.009645    1.043764
C                 5.302345   10.165589    2.360133
H                 4.651760    9.868480    1.546910
C                11.250423    8.778528    3.104930
H                11.933710    8.606160    2.281705
C                11.597915    9.639330    4.143307
H                12.553111   10.147767    4.150567
C                 4.257960    9.845341    6.636365
H                 3.408176    9.740112    5.976847
C                 6.468618   10.063423    8.213660
C                 4.859300   10.062354    3.674706
H                 3.876608    9.667638    3.890803
C                 6.584854   10.635466    2.086450
H                 6.939312   10.717913    1.068325
C                 9.180933    8.412198    4.215598
C                 5.260960    9.676138    8.799392
H                 5.218123    9.427622    9.850431
C                 9.045356   13.884351    9.436746
H                 9.896119   13.893684   10.102557
C                 4.132871    9.595799    7.998299
H                 3.179073    9.307444    8.423247
C                10.023114    8.126375    3.140159
H                 9.733230    7.423498    2.371380
C                11.016176   13.113411    2.908922
H                11.901060   13.733388    2.876895
C                10.670538   12.301644    1.839071
H                11.308064   12.248953    0.965047
59
I 148
Fe                 8.092348   11.545186    5.875415
N                 9.966806   11.453625    6.823618
C                10.980838   10.732983    6.319788
C                12.256652   10.771123    6.881134
C                12.470707   11.560078    8.004341
C                11.419398   12.306991    8.520450
C                10.177291   12.244972    7.893078
H                11.577234   12.943179    9.379391
H                13.447400   11.596440    8.471398
H                13.051304   10.170352    6.459386
C                 7.375213   11.041475    3.151324
I                10.592241   14.625340    5.476494
I                 5.315935   13.843260    6.307017
I                 8.223893    9.858191    9.429826
I                 7.343442    7.317627    4.393774
N                 7.962264   13.046019    7.464557
C                10.681155    9.858830    5.166155
N                 9.107297   12.353227    4.142472
N                 6.937092   10.935342    4.413692
C                 6.922619   13.827480    7.724091
C                 8.700399   11.665594    3.031227
N                 6.598493   10.409817    6.931862
C                 6.839779   14.659963    8.837031
H                 5.968825   15.277112    9.007621
C                 9.027856   13.079743    8.301585
N                 9.461553    9.282888    5.169964
C                10.189339   13.121947    4.017035
C                 5.492583   10.243518    6.139586
C                 7.919666   14.669087    9.711693
H                 7.897557   15.296044   10.595069
C                 5.725302   10.440721    4.702349
C                 9.458182   11.601725    1.873236
H                 9.118734   11.014105    1.031511
C                 5.288231   10.182341    2.364312
H                 4.632837    9.890060    1.553203
C                11.263755    8.774792    3.114646
H                11.950730    8.597543    2.295551
C                11.609852    9.635574    4.153521
H                12.567603   10.139042    4.165377
C                 4.262838    9.853402    6.644642
H                 3.408952    9.756003    5.989198
C                 6.483015   10.053012    8.210734
C                 4.851156   10.076124    3.680639
H                 3.868419    9.683445    3.900259
C                 6.571248   10.648227    2.086092
H                 6.921386   10.731973    1.066584
C                 9.186155    8.420386    4.214385
C                 5.276481    9.670015    8.801527
H                 5.237873    9.417641    9.851814
C                 9.031377   13.879407    9.438655
H                 9.878544   13.888053   10.109090
C                 4.143681    9.598848    8.006135
H                 3.190621    9.313945    8.435059
C                10.033277    8.128395    3.144523
H                 9.744572    7.425004    2.375771
C                11.018556   13.102252    2.893603
H                11.906039   13.718334    2.858578
C                10.663187   12.295663    1.823002
H                11.295591   12.243042    0.945261
59
I 149
Fe                 8.104145   11.537192    5.868541
N                 9.968551   11.454094    6.825418
C                10.985363   10.734823    6.325111
C                12.258553   10.773675    6.892186
C                12.466550   11.561510    8.017376
C                11.412109   12.306445    8.530059
C                10.172921   12.243968    7.897160
H                11.565152   12.941437    9.390778
H                13.441131   11.598353    8.488777
H                13.055895   10.174281    6.473556
C                 7.367653   11.048114    3.149001
I                10.617166   14.605399    5.470582
I                 5.325440   13.844471    6.279710
I                 8.244715    9.832201    9.417147
I                 7.345610    7.332143    4.382918
N                 7.960225   13.043808    7.457415
C                10.689386    9.861060    5.170374
N                 9.113022   12.346135    4.135735
N                 6.934760   10.940944    4.413165
C                 6.919176   13.824776    7.711098
C                 8.695684   11.665596    3.023959
N                 6.608699   10.403132    6.930357
C                 6.828252   14.654638    8.825437
H                 5.956293   15.271696    8.991201
C                 9.020291   13.076244    8.301269
N                 9.466301    9.292017    5.167143
C                10.197803   13.110600    4.006987
C                 5.497268   10.247166    6.143941
C                 7.901856   14.661356    9.707909
H                 7.873403   15.285977   10.592765
C                 5.723188   10.448564    4.706260
C                 9.446411   11.602720    1.861329
H                 9.099094   11.020305    1.019195
C                 5.273778   10.198683    2.369674
H                 4.613494    9.911021    1.560884
C                11.278702    8.771039    3.124074
H                11.969660    8.589117    2.309380
C                11.622879    9.631708    4.163705
H                12.583039   10.130369    4.180577
C                 4.267795    9.862936    6.654376
H                 3.409612    9.773983    6.003314
C                 6.497954   10.042571    8.208453
C                 4.843045   10.089311    3.687834
H                 3.860481    9.698333    3.911289
C                 6.557008   10.661081    2.086575
H                 6.902477   10.746382    1.065610
C                 9.192700    8.428232    4.211919
C                 5.292474    9.664899    8.804735
H                 5.258185    9.408780    9.854268
C                 9.015845   13.872820    9.440563
H                 9.858548   13.880080   10.116675
C                 4.154728    9.603775    8.015478
H                 3.202337    9.323239    8.448756
C                10.045170    8.130269    3.147985
H                 9.758028    7.426443    2.379050
C                11.019846   13.091972    2.878308
H                11.909857   13.704206    2.840257
C                10.654391   12.291198    1.806735
H                11.281273   12.239220    0.925001
59
I 150
Fe                 8.116635   11.528516    5.861173
N                 9.970584   11.451414    6.827645
C                10.991030   10.734626    6.331270
C                12.260962   10.774481    6.905490
C                12.461225   11.560120    8.033693
C                11.402657   12.301902    8.542676
C                10.167266   12.238769    7.902790
H                11.549409   12.935269    9.405752
H                13.433231   11.597704    8.510318
H                13.061873   10.177584    6.490089
C                 7.359051   11.052562    3.147967
I                10.644041   14.581102    5.466382
I                 5.351318   13.857236    6.229730
I                 8.268337    9.800376    9.403858
I                 7.352314    7.346362    4.364139
N                 7.960411   13.041627    7.445612
C                10.700425    9.862635    5.173951
N                 9.118114   12.336436    4.129871
N                 6.932379   10.944925    4.414230
C                 6.918981   13.824726    7.688911
C                 8.689286   11.664348    3.017094
N                 6.620340   10.397259    6.930754
C                 6.815859   14.649251    8.806119
H                 5.943927   15.268527    8.963628
C                 9.010957   13.068541    8.301036
N                 9.474591    9.299188    5.161993
C                10.204874   13.097720    3.997111
C                 5.502308   10.253413    6.151568
C                 7.878210   14.647927    9.702411
H                 7.839969   15.267695   10.590315
C                 5.721015   10.455712    4.713033
C                 9.431082   11.605069    1.848615
H                 9.075002   11.028952    1.005821
C                 5.258067   10.211494    2.378595
H                 4.592567    9.927284    1.572868
C                11.298527    8.771045    3.131143
H                11.994022    8.586716    2.320874
C                11.639349    9.630092    4.173266
H                12.601270   10.125052    4.196512
C                 4.272548    9.879444    6.669157
H                 3.409260    9.800843    6.023461
C                 6.514853   10.033614    8.208324
C                 4.834448   10.100256    3.698941
H                 3.852345    9.710953    3.927403
C                 6.541019   10.670848    2.089275
H                 6.880912   10.757118    1.066523
C                 9.203972    8.435938    4.205221
C                 5.310106    9.665187    8.811762
H                 5.280670    9.405646    9.860604
C                 8.994267   13.858929    9.444576
H                 9.828986   13.861071   10.130651
C                 4.166319    9.617316    8.030221
H                 3.214355    9.344405    8.469280
C                10.062601    8.134674    3.147184
H                 9.778071    7.431705    2.376502
C                11.017645   13.082882    2.861682
H                11.909512   13.692163    2.820102
C                10.641118   12.289483    1.788529
H                11.260900   12.240374    0.901628
59
I 151
Fe                 8.128773   11.520904    5.854135
N                 9.971896   11.451832    6.829246
C                10.995404   10.736506    6.336883
C                12.262405   10.777391    6.917308
C                12.456084   11.562162    8.047318
C                11.394121   12.301835    8.552354
C                10.161902   12.237819    7.906622
H                11.535748   12.934299    9.416970
H                13.425792   11.600564    8.528523
H                13.066238   10.181934    6.505482
C                 7.351466   11.059478    3.145762
I                10.674628   14.557546    5.458726
I                 5.359781   13.861647    6.203209
I                 8.289700    9.772631    9.390214
I                 7.355747    7.361278    4.350351
N                 7.957814   13.040308    7.437250
C                10.709290    9.864835    5.178351
N                 9.124812   12.329167    4.121590
N                 6.930650   10.950767    4.413978
C                 6.914799   13.822425    7.675603
C                 8.684444   11.664405    3.008927
N                 6.630939   10.390732    6.929548
C                 6.802918   14.642521    8.795328
H                 5.929778   15.261182    8.948577
C                 9.002186   13.064762    8.300205
N                 9.480305    9.307943    5.158555
C                10.214799   13.085169    3.984736
C                 5.507452   10.258152    6.156586
C                 7.858289   14.637576    9.699841
H                 7.813026   15.253503   10.590090
C                 5.719480   10.464078    4.717625
C                 9.418161   11.605844    1.835310
H                 9.053387   11.035040    0.992621
C                 5.243432   10.227959    2.385032
H                 4.572831    9.948238    1.581968
C                11.315470    8.767489    3.141107
H                12.015397    8.578679    2.335717
C                11.653451    9.626570    4.184148
H                12.617451   10.117127    4.212918
C                 4.277849    9.891378    6.679985
H                 3.410196    9.822084    6.039044
C                 6.530241   10.023315    8.206280
C                 4.826682   10.113673    3.707289
H                 3.844919    9.726047    3.940079
C                 6.526336   10.684007    2.090349
H                 6.861106   10.771950    1.066058
C                 9.212154    8.443567    4.201826
C                 5.326555    9.661332    8.815590
H                 5.301395    9.397898    9.863574
C                 8.976701   13.850225    9.447042
H                 9.806340   13.849684   10.139288
C                 4.177782    9.624781    8.040607
H                 3.226457    9.357224    8.484336
C                10.076793    8.136425    3.150396
H                 9.794518    7.432958    2.379350
C                11.019259   13.071373    2.843406
H                11.914033   13.676106    2.798192
C                10.631233   12.284385    1.769661
H                11.244579   12.235798    0.878262
59
I 152
Fe                 8.140970   11.512924    5.847388
N                 9.973106   11.452372    6.830545
C                10.999511   10.738079    6.342403
C                12.263548   10.779832    6.928996
C                12.450909   11.564259    8.060357
C                11.385786   12.302300    8.561136
C                10.156633   12.237329    7.909809
H                11.522546   12.934171    9.426980
H                13.418327   11.603459    8.546069
H                13.070089   10.185374    6.521023
C                 7.344356   11.066734    3.143675
I                10.704180   14.535339    5.450523
I                 5.365394   13.865129    6.180350
I                 8.310124    9.745929    9.376917
I                 7.358697    7.376007    4.336652
N                 7.954714   13.038811    7.429281
C                10.717772    9.866547    5.182860
N                 9.131522   12.322874    4.113031
N                 6.929336   10.956694    4.413793
C                 6.910036   13.819621    7.663523
C                 8.679898   11.665099    3.000796
N                 6.641281   10.383683    6.928281
C                 6.790139   14.635552    8.785582
H                 5.915650   15.253208    8.935231
C                 8.993595   13.061420    8.298914
N                 9.485556    9.316550    5.155100
C                10.224545   13.073714    3.972085
C                 5.512703   10.262420    6.161323
C                 7.839322   14.627768    9.697228
H                 7.787618   15.240137   10.589583
C                 5.718393   10.472275    4.722052
C                 9.405683   11.607151    1.822200
H                 9.032498   11.041438    0.979765
C                 5.229554   10.244482    2.391313
H                 4.554007    9.969258    1.590847
C                11.332048    8.762756    3.151614
H                12.036465    8.569037    2.351337
C                11.667229    9.622002    4.195438
H                12.633408   10.107835    4.229842
C                 4.283224    9.902812    6.690297
H                 3.411424    9.842851    6.054015
C                 6.545062   10.012710    8.204167
C                 4.819558   10.126946    3.715369
H                 3.838187    9.740842    3.952355
C                 6.512346   10.697445    2.091484
H                 6.842115   10.787225    1.065735
C                 9.219821    8.450849    4.198588
C                 5.342407    9.657102    8.819105
H                 5.321222    9.389946    9.866238
C                 8.960079   13.842361    9.448696
H                 9.785225   13.839660   10.146313
C                 4.188987    9.631728    8.050414
H                 3.238255    9.369510    8.498594
C                10.090506    8.137376    3.154035
H                 9.810443    7.433300    2.382748
C                11.020841   13.060937    2.825056
H                11.918361   13.661286    2.776136
C                10.621589   12.280078    1.750962
H                11.228578   12.231971    0.855185
59
I 153
Fe                 8.153384   11.504303    5.840860
N                 9.974515   11.452501    6.831469
C                11.003760   10.738936    6.347867
C                12.264681   10.781296    6.940899
C                12.445740   11.565685    8.073352
C                11.377564   12.302461    8.569478
C                10.151531   12.236557    7.912507
H                11.509464   12.933902    9.436397
H                13.410773   11.605581    8.563716
H                13.073820   10.187493    6.537124
C                 7.337448   11.073844    3.141852
I                10.731212   14.514908    5.441969
I                 5.371623   13.869743    6.156938
I                 8.329744    9.719912    9.364166
I                 7.361870    7.390749    4.321522
N                 7.951742   13.037040    7.420928
C                10.726560    9.867502    5.187347
N                 9.137801   12.317362    4.104240
N                 6.928332   10.962279    4.413883
C                 6.905532   13.816696    7.651089
C                 8.675174   11.666367    2.992660
N                 6.651424   10.376277    6.927296
C                 6.777629   14.628238    8.775571
H                 5.901831   15.244899    8.921701
C                 8.985181   13.057743    8.297145
N                 9.490989    9.324882    5.151008
C                10.233238   13.063787    3.959142
C                 5.517977   10.266593    6.166266
C                 7.820575   14.617413    9.694297
H                 7.762419   15.226062   10.588804
C                 5.717629   10.480082    4.726721
C                 9.392842   11.609749    1.808997
H                 9.011534   11.049087    0.966831
C                 5.216105   10.260357    2.397941
H                 4.535704    9.989451    1.600118
C                11.349627    8.756480    3.162799
H                12.058887    8.557317    2.368171
C                11.681730    9.615975    4.207408
H                12.650233   10.096622    4.247958
C                 4.288493    9.914823    6.700832
H                 3.412687    9.864407    6.069195
C                 6.559367   10.002270    8.202419
C                 4.812850   10.139650    3.723743
H                 3.831932    9.754998    3.964985
C                 6.498662   10.710484    2.092969
H                 6.823415   10.802132    1.065786
C                 9.227889    8.457711    4.194762
C                 5.357646    9.653633    8.822978
H                 5.340166    9.383149    9.869330
C                 8.943676   13.834039    9.449869
H                 9.764357   13.829126   10.152745
C                 4.199797    9.639644    8.060467
H                 3.249559    9.383274    8.513071
C                10.105027    8.137335    3.157717
H                 9.827341    7.432588    2.386188
C                11.021200   13.052792    2.806393
H                11.920960   13.649445    2.753641
C                10.611049   12.277943    1.732033
H                11.211477   12.230931    0.831774
59
I 154
Fe                 8.166025   11.495115    5.834622
N                 9.976025   11.452279    6.831978
C                11.008124   10.739155    6.353386
C                12.265709   10.782016    6.953265
C                12.440321   11.566683    8.086554
C                11.369104   12.302518    8.577496
C                10.146348   12.235642    7.914661
H                11.496008   12.933697    9.445351
H                13.402815   11.607228    8.581809
H                13.077411   10.188551    6.554169
C                 7.330354   11.081566    3.140226
I                10.757261   14.495487    5.432997
I                 5.378379   13.875711    6.132446
I                 8.349353    9.693811    9.351540
I                 7.365001    7.406142    4.304537
N                 7.948714   13.035306    7.411825
C                10.735796    9.867529    5.192082
N                 9.143731   12.312892    4.095032
N                 6.927641   10.967709    4.414239
C                 6.901130   13.814060    7.637790
C                 8.669920   11.668847    2.984291
N                 6.661665   10.368236    6.926569
C                 6.765230   14.621102    8.764701
H                 5.888218   15.236893    8.907258
C                 8.976677   13.053972    8.294646
N                 9.496530    9.333347    5.146068
C                10.241249   13.055219    3.945624
C                 5.523513   10.270434    6.171492
C                 7.801781   14.606980    9.690562
H                 7.737150   15.211805   10.587221
C                 5.717160   10.487802    4.731734
C                 9.378913   11.614410    1.795244
H                 8.989344   11.059101    0.953322
C                 5.202355   10.277015    2.405069
H                 4.516912   10.010754    1.610003
C                11.368969    8.747174    3.175864
H                12.083779    8.541285    2.387965
C                11.697531    9.607319    4.221052
H                12.668731   10.081781    4.268625
C                 4.294068    9.926638    6.711691
H                 3.414318    9.885959    6.084810
C                 6.573731    9.991207    8.200886
C                 4.806189   10.152700    3.732623
H                 3.825758    9.769558    3.978259
C                 6.484537   10.724497    2.094810
H                 6.803939   10.818519    1.066163
C                 9.236415    8.464211    4.190410
C                 5.373022    9.649572    8.827082
H                 5.359196    9.375748    9.872626
C                 8.927156   13.825565    9.450267
H                 9.743313   13.818372   10.158398
C                 4.210878    9.647175    8.070778
H                 3.261171    9.396705    8.527794
C                10.120828    8.135465    3.162174
H                 9.845764    7.429771    2.390572
C                11.020433   13.046779    2.786944
H                11.922182   13.640054    2.730224
C                10.599107   12.278339    1.712264
H                11.192494   12.233100    0.807241
59
I 155
Fe                 8.178890   11.485704    5.828605
N                 9.977493   11.451853    6.831941
C                11.012520   10.738875    6.359017
C                12.266458   10.782264    6.966311
C                12.434316   11.567575    8.100158
C                11.359985   12.302751    8.585231
C                10.140767   12.234801    7.916143
H                11.481632   12.933854    9.453880
H                13.394061   11.608786    8.600643
H                13.080758   10.188854    6.572511
C                 7.322655   11.090784    3.138762
I                10.783771   14.476365    5.423387
I                 5.385425   13.883268    6.106393
I                 8.369985    9.666703    9.338345
I                 7.367884    7.422826    4.285230
N                 7.945350   13.033871    7.401582
C                10.745572    9.866554    5.197262
N                 9.149391   12.309744    4.085223
N                 6.927203   10.973399    4.414869
C                 6.896554   13.812023    7.623137
C                 8.663782   11.673187    2.975490
N                 6.672380   10.359344    6.926028
C                 6.752617   14.614505    8.752440
H                 5.874526   15.229618    8.891288
C                 8.967727   13.050338    8.291137
N                 9.502125    9.342360    5.140029
C                10.249055   13.047696    3.931270
C                 5.529569   10.273825    6.177108
C                 7.782520   14.596798    9.685590
H                 7.711333   15.197730   10.584372
C                 5.716944   10.495842    4.737236
C                 9.363272   11.621701    1.780595
H                 8.964873   11.072372    0.938891
C                 5.187626   10.295835    2.412906
H                 4.496704   10.034948    1.620809
C                11.390648    8.733706    3.191826
H                12.111967    8.519199    2.412213
C                11.715065    9.595120    4.237240
H                12.689497   10.061930    4.293095
C                 4.300390    9.937645    6.723105
H                 3.416638    9.906941    6.101274
C                 6.588877    9.978736    8.199343
C                 4.799266   10.166945    3.742269
H                 3.819386    9.785366    3.992536
C                 6.469233   10.740896    2.097064
H                 6.782701   10.838256    1.066904
C                 9.245460    8.470495    4.185502
C                 5.389472    9.643583    8.831291
H                 5.379515    9.365914    9.875874
C                 8.910072   13.817201    9.449591
H                 9.721567   13.807650   10.163056
C                 4.223018    9.653076    8.081464
H                 3.274031    9.408129    8.542966
C                10.138266    8.131195    3.167962
H                 9.866131    7.424129    2.396571
C                11.018925   13.042242    2.766411
H                11.922793   13.631880    2.705591
C                10.585512   12.281132    1.691253
H                11.171222   12.238181    0.781112
59
I 156
Fe                 8.195258   11.482109    5.813732
N                 9.982744   11.448703    6.824177
C                11.020906   10.727269    6.371036
C                12.265581   10.768521    6.998364
C                12.422008   11.561058    8.128079
C                11.343812   12.302465    8.594138
C                10.133532   12.233983    7.909637
H                11.455558   12.936680    9.461719
H                13.375005   11.601129    8.641340
H                13.082369   10.166905    6.623373
C                 7.300567   11.124222    3.128803
I                10.825062   14.452587    5.412317
I                 5.394569   13.897646    6.060794
I                 8.414501    9.623238    9.308806
I                 7.365528    7.458046    4.233398
N                 7.942189   13.036182    7.375838
C                10.769012    9.840933    5.217119
N                 9.150261   12.321570    4.062884
N                 6.926219   10.986300    4.409151
C                 6.892085   13.814673    7.590683
C                 8.637182   11.712574    2.949919
N                 6.695571   10.346338    6.919742
C                 6.738002   14.611999    8.722324
H                 5.859152   15.227262    8.855561
C                 8.956644   13.048550    8.274768
N                 9.512039    9.354716    5.120730
C                10.246568   13.062314    3.899650
C                 5.545027   10.275025    6.182083
C                 7.758307   14.588531    9.665711
H                 7.678630   15.184630   10.566997
C                 5.717874   10.509967    4.742422
C                 9.304105   11.696237    1.735253
H                 8.883225   11.171605    0.888850
C                 5.152874   10.342670    2.424111
H                 4.449394   10.094634    1.638963
C                11.463502    8.624546    3.277025
H                12.211394    8.360859    2.538608
C                11.770150    9.506356    4.310314
H                12.757458    9.940283    4.395985
C                 4.319279    9.941812    6.738301
H                 3.428574    9.922638    6.126065
C                 6.623138    9.954903    8.190254
C                 4.784634   10.196556    3.757291
H                 3.807234    9.815255    4.017333
C                 6.429709   10.791150    2.095590
H                 6.725821   10.904767    1.062028
C                 9.269312    8.461205    4.182213
C                 5.428761    9.621043    8.832031
H                 5.428100    9.333814    9.874082
C                 8.887593   13.809532    9.436725
H                 9.691527   13.796044   10.158550
C                 4.254520    9.644922    8.094602
H                 3.308893    9.401646    8.563839
C                10.193823    8.062820    3.215400
H                 9.932286    7.339800    2.455170
C                10.985715   13.089353    2.715083
H                11.887943   13.680740    2.647082
C                10.522651   12.360074    1.630393
H                11.081995   12.345114    0.702899
59
I 157
Fe                 8.208728   11.473777    5.808666
N                 9.983238   11.448935    6.823383
C                11.024112   10.727541    6.375944
C                12.264979   10.769681    7.010468
C                12.414732   11.563101    8.140463
C                11.333594   12.303911    8.600594
C                10.126889   12.234192    7.910029
H                11.440145   12.938153    9.468783
H                13.364937   11.603995    8.658781
H                13.084145   10.168093    6.640785
C                 7.292903   11.138300    3.128419
I                10.858540   14.431575    5.402028
I                 5.399432   13.905306    6.034765
I                 8.437336    9.593173    9.293551
I                 7.367067    7.474700    4.216102
N                 7.937526   13.035288    7.364126
C                10.777089    9.839935    5.222345
N                 9.157373   12.321479    4.052890
N                 6.926759   10.994521    4.410684
C                 6.886302   13.813443    7.574458
C                 8.630992   11.721530    2.941622
N                 6.707380   10.335120    6.919157
C                 6.724699   14.607000    8.707850
H                 5.844882   15.221698    8.837293
C                 8.946690   13.046151    8.269533
N                 9.516571    9.364095    5.114896
C                10.257604   13.054917    3.885054
C                 5.552593   10.276861    6.187813
C                 7.738548   14.580706    9.658007
H                 7.652611   15.173650   10.560800
C                 5.719027   10.519175    4.748550
C                 9.287863   11.707435    1.721346
H                 8.857033   11.190064    0.875499
C                 5.138378   10.366133    2.433119
H                 4.429227   10.124353    1.651126
C                11.481956    8.607260    3.296389
H                12.235488    8.333158    2.567561
C                11.784529    9.492873    4.327534
H                12.774424    9.919122    4.421292
C                 4.327611    9.949278    6.749569
H                 3.432924    9.940691    6.142899
C                 6.639928    9.937828    8.187779
C                 4.778968   10.212759    3.767801
H                 3.802688    9.831752    4.032451
C                 6.414005   10.813741    2.099197
H                 6.703443   10.932775    1.064372
C                 9.276808    8.466180    4.179344
C                 5.447514    9.607843    8.834920
H                 5.451020    9.314656    9.875314
C                 8.869854   13.803345    9.433524
H                 9.669420   13.788230   10.160182
C                 4.269137    9.644187    8.104341
H                 3.324641    9.404583    8.577748
C                10.208857    8.054688    3.225272
H                 9.949980    7.328275    2.467378
C                10.987398   13.083509    2.694851
H                11.893357   13.668667    2.622633
C                10.510049   12.363407    1.610171
H                11.061451   12.349712    0.677885
59
I 158
Fe                 8.222656   11.464003    5.805930
N                 9.983229   11.448421    6.823943
C                11.026797   10.727656    6.381372
C                12.264044   10.770801    7.022433
C                12.407102   11.564640    8.153096
C                11.323093   12.304648    8.607857
C                10.119797   12.233766    7.911551
H                11.424626   12.938810    9.476696
H                13.354629   11.606428    8.676194
H                13.085712   10.169958    6.657166
C                 7.287388   11.150222    3.130339
I                10.893948   14.409068    5.391962
I                 5.405634   13.913442    6.006444
I                 8.458512    9.563556    9.280804
I                 7.368676    7.490314    4.200699
N                 7.932826   13.033724    7.352118
C                10.783637    9.840702    5.226891
N                 9.166155   12.320077    4.044395
N                 6.928472   11.001804    4.414345
C                 6.880801   13.812352    7.556759
C                 8.627464   11.727144    2.935762
N                 6.718557   10.323048    6.920475
C                 6.711551   14.602978    8.691251
H                 5.831069   15.217704    8.815987
C                 8.936314   13.043421    8.264534
N                 9.520072    9.373776    5.110214
C                10.270719   13.045312    3.871680
C                 5.560063   10.278207    6.194948
C                 7.718359   14.574057    9.648694
H                 7.625916   15.164565   10.552442
C                 5.721044   10.527736    4.756182
C                 9.275723   11.712251    1.710743
H                 8.835982   11.200072    0.866326
C                 5.126211   10.387969    2.443481
H                 4.411854   10.152280    1.664371
C                11.494583    8.600643    3.308162
H                12.251666    8.320546    2.585327
C                11.795148    9.486015    4.340065
H                12.787113    9.905775    4.440808
C                 4.335598    9.956450    6.761725
H                 3.437273    9.958712    6.160365
C                 6.655446    9.919999    8.187110
C                 4.774783   10.228023    3.779409
H                 3.799430    9.847561    4.048255
C                 6.401034   10.833982    2.104822
H                 6.684694   10.957651    1.068956
C                 9.281825    8.474271    4.175212
C                 5.464758    9.593748    8.839021
H                 5.471844    9.294426    9.877658
C                 8.851472   13.797728    9.429842
H                 9.646450   13.781261   10.161533
C                 4.282734    9.642798    8.114795
H                 3.339173    9.406820    8.591901
C                10.218879    8.055403    3.229252
H                 9.961433    7.328450    2.471400
C                10.992137   13.073284    2.676485
H                11.901915   13.651894    2.599631
C                10.501482   12.360288    1.592963
H                11.045872   12.345864    0.656552
59
I 159
Fe                 8.237087   11.452997    5.804631
N                 9.983198   11.446759    6.824836
C                11.029623   10.727010    6.387090
C                12.263152   10.771643    7.034721
C                12.399016   11.565837    8.166161
C                11.311917   12.304788    8.615470
C                10.112233   12.232465    7.913190
H                11.408125   12.938921    9.484931
H                13.343765   11.608786    8.694134
H                13.087640   10.172019    6.673867
C                 7.282415   11.162590    3.133767
I                10.931377   14.385300    5.382555
I                 5.413750   13.922671    5.973266
I                 8.480138    9.532925    9.268911
I                 7.369998    7.506522    4.184357
N                 7.928276   13.031350    7.338084
C                10.790109    9.841170    5.231490
N                 9.175637   12.318904    4.036730
N                 6.931101   11.008878    4.419491
C                 6.875733   13.811336    7.535511
C                 8.624373   11.733132    2.931042
N                 6.730193   10.309983    6.923009
C                 6.698294   14.599625    8.670555
H                 5.817508   15.215087    8.789399
C                 8.925298   13.039962    8.258460
N                 9.523277    9.384016    5.105132
C                10.284569   13.035588    3.858819
C                 5.568174   10.278998    6.203338
C                 7.696953   14.567876    9.636308
H                 7.597356   15.156410   10.540585
C                 5.723815   10.536299    4.765212
C                 9.263545   11.717634    1.701063
H                 8.814642   11.210804    0.858243
C                 5.114235   10.411229    2.455479
H                 4.394458   10.182292    1.679349
C                11.506437    8.594556    3.319301
H                12.266834    8.308597    2.602276
C                11.805451    9.478742    4.352631
H                12.799613    9.891356    4.460781
C                 4.344287    9.962916    6.775113
H                 3.442390    9.976311    6.179240
C                 6.671409    9.900745    8.187455
C                 4.771091   10.244070    3.792556
H                 3.796617    9.864357    4.065637
C                 6.388258   10.855519    2.112108
H                 6.665964   10.984369    1.075283
C                 9.286194    8.483245    4.170353
C                 5.482521    9.577829    8.844002
H                 5.493125    9.271875    9.880685
C                 8.831671   13.791928    9.424563
H                 9.621426   13.774094   10.161913
C                 4.296986    9.639962    8.126232
H                 3.354404    9.407342    8.606935
C                10.228009    8.057244    3.232308
H                 9.971687    7.330288    2.474095
C                10.997127   13.063260    2.658423
H                11.910673   13.635221    2.576639
C                10.492657   12.357856    1.576178
H                11.029563   12.343017    0.635439
59
I 160
Fe                 8.251738   11.440375    5.804783
N                 9.983529   11.443869    6.825756
C                11.032913   10.725391    6.392884
C                12.262692   10.772074    7.047028
C                12.391071   11.566916    8.179053
C                11.300775   12.304783    8.622656
C                10.104803   12.230522    7.914374
H                11.391485   12.939242    9.492473
H                13.332995   11.611377    8.711892
H                13.090227   10.173943    6.690742
C                 7.277498   11.176005    3.138741
I                10.968468   14.361939    5.374163
I                 5.423230   13.931530    5.935944
I                 8.501526    9.502878    9.258718
I                 7.370796    7.524201    4.165755
N                 7.924299   13.027797    7.321743
C                10.796835    9.840812    5.236188
N                 9.184928   12.318587    4.030245
N                 6.934321   11.015832    4.426131
C                 6.871369   13.809766    7.510622
C                 8.621141   11.740209    2.927641
N                 6.741931   10.295984    6.926753
C                 6.685342   14.596599    8.645483
H                 5.804450   15.213217    8.757370
C                 8.914287   13.035996    8.250740
N                 9.526329    9.395058    5.099069
C                10.298127   13.026631    3.847053
C                 5.576676   10.278744    6.212791
C                 7.675064   14.562488    9.620201
H                 7.567793   15.149769   10.524415
C                 5.727020   10.544844    4.775547
C                 9.250925   11.724566    1.692582
H                 8.792747   11.223383    0.851378
C                 5.101901   10.436976    2.469041
H                 4.376386   10.215870    1.695990
C                11.518487    8.586783    3.331153
H                12.282322    8.294083    2.620546
C                11.816161    9.469277    4.366246
H                12.812836    9.873399    4.482751
C                 4.353504    9.967443    6.789297
H                 3.448222    9.991682    6.198911
C                 6.687335    9.880334    8.188882
C                 4.767456   10.261452    3.807115
H                 3.793756    9.882758    4.084349
C                 6.375134   10.879428    2.121058
H                 6.646687   11.014449    1.083415
C                 9.290182    8.492946    4.164506
C                 5.500328    9.559814    8.849697
H                 5.514307    9.246974    9.884294
C                 8.811300   13.786530    9.416880
H                 9.595418   13.767728   10.160262
C                 4.311563    9.634525    8.138202
H                 3.370013    9.404469    8.622175
C                10.236937    8.058853    3.235151
H                 9.981514    7.332121    2.476438
C                11.001700   13.054361    2.641478
H                11.918927   13.619670    2.554736
C                10.483231   12.357057    1.560478
H                11.012438   12.342195    0.615366
59
I 161
Fe                 8.266229   11.426478    5.806080
N                 9.984392   11.440479    6.826310
C                11.036735   10.723228    6.398648
C                12.262741   10.772504    7.059260
C                12.383575   11.568695    8.191329
C                11.290125   12.305804    8.628667
C                10.097908   12.228945    7.914474
H                11.375315   12.941256    9.498324
H                13.322635   11.615034    8.729003
H                13.093408   10.175792    6.708004
C                 7.271996   11.191675    3.144916
I                11.004886   14.339903    5.366221
I                 5.432483   13.938476    5.896867
I                 8.523176    9.474089    9.249470
I                 7.370364    7.544738    4.144340
N                 7.920908   13.023232    7.303156
C                10.803835    9.839504    5.241346
N                 9.193213   12.320355    4.024623
N                 6.937717   11.023310    4.433865
C                 6.867420   13.807193    7.482963
C                 8.617148   11.749392    2.925261
N                 6.753711   10.281275    6.931135
C                 6.672674   14.593508    8.616913
H                 5.791543   15.211113    8.721239
C                 8.903727   13.032337    8.240958
N                 9.529026    9.407829    5.091708
C                10.310907   13.019135    3.836101
C                 5.585490   10.277026    6.222711
C                 7.653315   14.558324    9.600558
H                 7.538159   15.145180   10.504074
C                 5.730271   10.553885    4.786745
C                 9.237527   11.733431    1.685166
H                 8.770010   11.237981    0.845700
C                 5.088445   10.467032    2.483814
H                 4.356721   10.255339    1.713987
C                11.531257    8.574735    3.345916
H                12.298994    8.272943    2.643381
C                11.827667    9.455663    4.382578
H                12.827418    9.848952    4.509000
C                 4.363430    9.968237    6.803522
H                 3.454928   10.002290    6.218612
C                 6.703461    9.858574    8.190697
C                 4.763288   10.281413    3.822667
H                 3.790192    9.904127    4.103885
C                 6.360922   10.907458    2.131330
H                 6.626077   11.050103    1.093079
C                 9.293593    8.503658    4.157931
C                 5.518631    9.538434    8.855294
H                 5.536058    9.218276    9.887607
C                 8.791183   13.782497    9.406313
H                 9.569675   13.763577   10.155638
C                 4.326866    9.624306    8.149834
H                 3.386552    9.395057    8.636611
C                10.245815    8.058873    3.239247
H                 9.991053    7.332145    2.480329
C                11.005756   13.046573    2.625569
H                11.926870   13.604771    2.533964
C                10.473167   12.357724    1.545864
H                10.994787   12.342640    0.596525
59
I 162
Fe                 8.280602   11.410893    5.808123
N                 9.986111   11.436894    6.825979
C                11.041527   10.720955    6.403905
C                12.263767   10.773701    7.070850
C                12.376978   11.572063    8.202320
C                11.280338   12.308588    8.632806
C                10.091895   12.228168    7.912874
H                11.359967   12.945831    9.501680
H                13.313171   11.620843    8.744715
H                13.097765   10.178517    6.725122
C                 7.265542   11.210075    3.151897
I                11.039922   14.320321    5.358449
I                 5.441095   13.943929    5.857306
I                 8.544990    9.447138    9.240808
I                 7.369092    7.567956    4.121125
N                 7.918320   13.017894    7.282036
C                10.811563    9.837164    5.246886
N                 9.199556   12.325602    4.019566
N                 6.941225   11.030908    4.442184
C                 6.863895   13.803387    7.453107
C                 8.611792   11.761639    2.923604
N                 6.765320   10.266186    6.935799
C                 6.660231   14.589390    8.585926
H                 5.778497   15.207377    8.682611
C                 8.893897   13.029054    8.228763
N                 9.531777    9.422888    5.082651
C                10.322084   13.014278    3.825695
C                 5.594467   10.273682    6.232576
C                 7.631859   14.554306    9.578213
H                 7.508636   15.141011   10.480752
C                 5.733453   10.563141    4.798297
C                 9.223028   11.744807    1.678671
H                 8.746314   11.254826    0.841152
C                 5.073636   10.501718    2.499411
H                 4.335197   10.301194    1.733012
C                11.545270    8.556143    3.365113
H                12.317451    8.241705    2.673099
C                11.840516    9.436248    4.402614
H                12.844056    9.815484    4.540900
C                 4.373894    9.965034    6.817219
H                 3.462353   10.007452    6.237663
C                 6.719584    9.836018    8.192610
C                 4.758452   10.303849    3.838745
H                 3.785795    9.928316    4.123746
C                 6.345241   10.940388    2.142553
H                 6.603616   11.092780    1.104001
C                 9.296729    8.515225    4.150921
C                 5.537196    9.514304    8.860480
H                 5.558104    9.186708    9.890399
C                 8.771637   13.779239    9.392950
H                 9.544637   13.760818   10.147988
C                 4.342672    9.609529    8.160658
H                 3.403758    9.379361    8.649727
C                10.254972    8.055947    3.245691
H                10.000543    7.328562    2.487310
C                11.008731   13.040746    2.610560
H                11.934002   13.591254    2.514274
C                10.462135   12.360442    1.532263
H                10.976522   12.344629    0.578977
59
I 163
Fe                 8.295305   11.390844    5.811633
N                 9.990471   11.431346    6.825663
C                11.049419   10.717413    6.409442
C                12.267996   10.775479    7.082338
C                12.373178   11.577402    8.212196
C                11.273072   12.313263    8.634996
C                10.088270   12.227293    7.909814
H                11.347119   12.953817    9.501917
H                13.306586   11.630013    8.758969
H                13.106020   10.182615    6.742701
C                 7.256455   11.232038    3.159619
I                11.074315   14.302430    5.350606
I                 5.450363   13.947685    5.817343
I                 8.562306    9.425923    9.236827
I                 7.370201    7.593248    4.093692
N                 7.917918   13.011025    7.258471
C                10.822669    9.832505    5.253439
N                 9.202534   12.336031    4.014425
N                 6.944151   11.036258    4.450629
C                 6.862327   13.797772    7.421105
C                 8.602967   11.778909    2.922299
N                 6.774253   10.249945    6.941643
C                 6.649722   14.583827    8.552511
H                 5.767110   15.201715    8.641474
C                 8.886269   13.025374    8.214126
N                 9.537606    9.438882    5.071512
C                10.330301   13.013297    3.814735
C                 5.601970   10.266885    6.241902
C                 7.612539   14.550109    9.553014
H                 7.481306   15.137114   10.454209
C                 5.735786   10.570395    4.809616
C                 9.204310   11.761449    1.672182
H                 8.717956   11.277042    0.836940
C                 5.055891   10.541815    2.515651
H                 4.309989   10.355113    1.752988
C                11.564495    8.528424    3.390922
H                12.342109    8.197221    2.712992
C                11.857651    9.409481    4.427955
H                12.865298    9.771727    4.580550
C                 4.382622    9.956649    6.829020
H                 3.468710   10.005400    6.253822
C                 6.731920    9.813651    8.196057
C                 4.751984   10.327276    3.854896
H                 3.779791    9.953171    4.143218
C                 6.325906   10.980805    2.154730
H                 6.576260   11.147725    1.116462
C                 9.303221    8.525995    4.143227
C                 5.551622    9.488939    8.865811
H                 5.574993    9.155226    9.893717
C                 8.754390   13.776278    9.376603
H                 9.522080   13.759008   10.137080
C                 4.355327    9.590581    8.169698
H                 3.417439    9.358270    8.659753
C                10.268708    8.047446    3.255757
H                10.014888    7.318175    2.498996
C                11.008478   13.038685    2.594895
H                11.938285   13.580648    2.493765
C                10.446921   12.367970    1.518094
H                10.953627   12.351480    0.560690
59
I 164
Fe                 8.307686   11.371576    5.811284
N                 9.995678   11.427036    6.826882
C                11.057720   10.713608    6.417994
C                12.272252   10.775286    7.097824
C                12.369756   11.581276    8.225522
C                11.266565   12.317499    8.639596
C                10.085732   12.226744    7.908583
H                11.335043   12.961312    9.504544
H                13.300010   11.636941    8.777317
H                13.113676   10.183123    6.765630
C                 7.245870   11.252003    3.163295
I                11.109701   14.279932    5.339593
I                 5.461639   13.952759    5.781956
I                 8.579560    9.402139    9.227579
I                 7.374886    7.616149    4.065565
N                 7.918921   13.005675    7.239000
C                10.835176    9.826713    5.263117
N                 9.204891   12.343389    4.005936
N                 6.945155   11.040393    4.454594
C                 6.862273   13.793228    7.394119
C                 8.592314   11.795292    2.917106
N                 6.782921   10.234774    6.943432
C                 6.640712   14.578348    8.524646
H                 5.757220   15.195924    8.606684
C                 8.880125   13.022178    8.202749
N                 9.546417    9.450611    5.063755
C                10.336610   13.011070    3.799825
C                 5.608544   10.261387    6.248322
C                 7.595063   14.544983    9.532929
H                 7.456104   15.131336   10.433376
C                 5.736779   10.576386    4.817633
C                 9.181697   11.781023    1.660939
H                 8.684825   11.303996    0.827635
C                 5.037266   10.577384    2.529265
H                 4.284232   10.402722    1.770756
C                11.586718    8.500159    3.420315
H                12.369897    8.153506    2.756693
C                11.876054    9.383826    4.455974
H                12.886389    9.732284    4.621774
C                 4.390418    9.952439    6.839114
H                 3.473864   10.008525    6.268886
C                 6.744449    9.793085    8.195808
C                 4.744437   10.347503    3.868376
H                 3.773122    9.974118    4.160466
C                 6.305165   11.017685    2.163549
H                 6.546889   11.198412    1.125573
C                 9.313909    8.532910    4.138505
C                 5.566121    9.468052    8.868656
H                 5.592322    9.129022    9.894754
C                 8.738943   13.772621    9.364333
H                 9.501345   13.755828   10.130119
C                 4.367567    9.577677    8.177512
H                 3.430768    9.345657    8.669800
C                10.286832    8.035859    3.269432
H                10.034719    7.304139    2.514472
C                11.004042   13.039158    2.574095
H                11.937462   13.573866    2.467735
C                10.426769   12.380098    1.498369
H                10.924154   12.365884    0.536039
59
I 165
Fe                 8.319512   11.349243    5.811734
N                10.000503   11.421593    6.828597
C                11.065845   10.709535    6.426181
C                12.276657   10.775565    7.112131
C                12.366502   11.585560    8.237709
C                11.260075   12.321502    8.643677
C                10.082872   12.225209    7.907521
H                11.323147   12.968852    9.506403
H                13.293867   11.644911    8.793939
H                13.121678   10.184807    6.786754
C                 7.236137   11.269818    3.168404
I                11.141878   14.258436    5.329650
I                 5.476920   13.961571    5.742670
I                 8.595420    9.378574    9.219814
I                 7.380751    7.638821    4.034613
N                 7.920431   12.999989    7.218648
C                10.847330    9.821722    5.271537
N                 9.206869   12.349479    3.999491
N                 6.946181   11.043197    4.459635
C                 6.863210   13.788951    7.365535
C                 8.582931   11.808624    2.914109
N                 6.790915   10.219845    6.946277
C                 6.631759   14.572330    8.495498
H                 5.747718   15.190058    8.570035
C                 8.873509   13.017740    8.191342
N                 9.555668    9.461148    5.055909
C                10.342374   13.007672    3.787262
C                 5.614464   10.256352    6.255818
C                 7.576407   14.538007    9.512553
H                 7.428973   15.123015   10.412515
C                 5.737536   10.581766    4.826665
C                 9.162257   11.795085    1.652997
H                 8.656208   11.323689    0.821998
C                 5.019564   10.611463    2.544114
H                 4.259716   10.448708    1.789751
C                11.607078    8.478785    3.443918
H                12.394835    8.119928    2.792339
C                11.892930    9.363051    4.479825
H                12.905176    9.699555    4.657717
C                 4.397354    9.950133    6.850519
H                 3.478296   10.013941    6.285215
C                 6.755975    9.773582    8.196932
C                 4.737108   10.366775    3.882798
H                 3.766561    9.994256    4.178454
C                 6.285605   11.052652    2.173891
H                 6.519208   11.246843    1.136498
C                 9.324781    8.540803    4.131612
C                 5.579330    9.449598    8.873014
H                 5.608077    9.105921    9.897500
C                 8.722210   13.766888    9.352353
H                 9.478590   13.749668   10.124083
C                 4.378634    9.567691    8.186859
H                 3.442771    9.337087    8.681605
C                10.304070    8.029168    3.278267
H                10.053634    7.296533    2.523659
C                11.000718   13.036621    2.556595
H                11.937569   13.564273    2.445290
C                10.409770   12.386799    1.482633
H                10.899314   12.373120    0.516271
59
I 166
Fe                 8.331720   11.322683    5.813162
N                10.005767   11.415096    6.830476
C                11.074905   10.705782    6.433595
C                12.282505   10.778060    7.124417
C                12.364401   11.592287    8.247735
C                11.254126   12.326505    8.646490
C                10.080132   12.222992    7.906149
H                11.311672   12.977871    9.506628
H                13.289292   11.656778    8.807481
H                13.131714   10.190093    6.805055
C                 7.226942   11.287426    3.174852
I                11.171220   14.238766    5.320456
I                 5.497886   13.973980    5.696840
I                 8.610589    9.354469    9.212791
I                 7.387009    7.660806    4.005683
N                 7.922834   12.993286    7.196467
C                10.859966    9.816799    5.279380
N                 9.208792   12.355456    3.994418
N                 6.947672   11.045074    4.465602
C                 6.865385   13.784169    7.333784
C                 8.574277   11.821152    2.912636
N                 6.798480   10.204434    6.949986
C                 6.622359   14.564755    8.463484
H                 5.738045   15.183035    8.529535
C                 8.866382   13.011608    8.179308
N                 9.565733    9.470824    5.048691
C                10.347876   13.004183    3.776253
C                 5.620087   10.251352    6.264125
C                 7.555415   14.528048    9.490851
H                 7.398066   15.110757   10.390612
C                 5.738312   10.587383    4.836651
C                 9.144151   11.807699    1.646959
H                 8.629386   11.341548    0.818320
C                 5.001806   10.647907    2.560505
H                 4.234932   10.498318    1.810529
C                11.626218    8.458063    3.466152
H                12.417735    8.087574    2.825766
C                11.909248    9.343189    4.501918
H                12.923112    9.668418    4.690805
C                 4.403897    9.948389    6.862736
H                 3.482421   10.020420    6.302437
C                 6.766896    9.753558    8.198893
C                 4.729617   10.387734    3.898368
H                 3.759562   10.016744    4.197483
C                 6.266272   11.089323    2.185967
H                 6.491874   11.297872    1.149592
C                 9.335787    8.547812    4.125483
C                 5.591794    9.430907    8.878069
H                 5.622880    9.082449    9.900875
C                 8.703347   13.758316    9.340110
H                 9.452589   13.739760   10.118758
C                 4.389096    9.558036    8.196909
H                 3.454079    9.329138    8.694054
C                10.320568    8.022129    3.287119
H                10.071493    7.288465    2.533107
C                10.998069   13.033125    2.541205
H                11.938335   13.553666    2.425220
C                10.394191   12.391873    1.469213
H                10.876461   12.378160    0.499189
59
I 167
Fe                 8.344313   11.296116    5.812612
N                10.010507   11.407966    6.832326
C                11.083494   10.701020    6.441862
C                12.287266   10.778956    7.138543
C                12.360644   11.597446    8.259567
C                11.246470   12.330253    8.650241
C                10.076225   12.219805    7.904914
H                11.297983   12.985691    9.507737
H                13.282623   11.666790    8.823504
H                13.140547   10.193354    6.825864
C                 7.217112   11.305051    3.181141
I                11.198890   14.218355    5.311211
I                 5.522990   13.988750    5.645672
I                 8.628811    9.326311    9.202724
I                 7.394979    7.682316    3.974649
N                 7.925456   12.986597    7.172709
C                10.873021    9.810913    5.287796
N                 9.210225   12.360452    3.989170
N                 6.949067   11.046891    4.471232
C                 6.868290   13.780060    7.299066
C                 8.564870   11.833639    2.910782
N                 6.807854   10.189051    6.953015
C                 6.612632   14.557691    8.428261
H                 5.728570   15.177247    8.484782
C                 8.858130   13.004668    8.166640
N                 9.576977    9.478450    5.041623
C                10.352630   13.000119    3.765225
C                 5.626869   10.247050    6.273041
C                 7.532471   14.517432    9.467140
H                 7.364301   15.097576   10.366586
C                 5.739208   10.593408    4.847259
C                 9.124796   11.821604    1.640425
H                 8.601007   11.361632    0.813943
C                 4.983000   10.685338    2.578506
H                 4.208633   10.549316    1.833655
C                11.646711    8.437301    3.488940
H                12.442114    8.055836    2.859939
C                11.926146    9.323370    4.524737
H                12.941081    9.638170    4.724899
C                 4.411988    9.948380    6.876755
H                 3.487726   10.029432    6.322352
C                 6.780501    9.733119    8.200052
C                 4.721697   10.409608    3.915409
H                 3.752220   10.040443    4.218577
C                 6.245810   11.126607    2.198851
H                 6.462979   11.349554    1.163665
C                 9.348576    8.553370    4.118892
C                 5.607307    9.412892    8.883493
H                 5.641456    9.059419    9.904482
C                 8.682210   13.748431    9.327245
H                 9.423172   13.727654   10.113743
C                 4.402049    9.550282    8.208751
H                 3.468223    9.324009    8.709334
C                10.339011    8.014345    3.295798
H                10.091907    7.279982    2.541877
C                10.994358   13.029928    2.525733
H                11.937947   13.543411    2.405218
C                10.377307   12.398253    1.455469
H                10.852019   12.385395    0.481700
59
I 168
Fe                 8.358808   11.262946    5.812787
N                10.016621   11.394355    6.834744
C                11.094063   10.690674    6.451450
C                12.292836   10.774292    7.155928
C                12.355254   11.595594    8.275917
C                11.236311   12.326197    8.657616
C                10.071530   12.209282    7.904878
H                11.279665   12.985049    9.513087
H                13.273357   11.669469    8.845561
H                13.151139   10.192218    6.850541
C                 7.205108   11.321109    3.190764
I                11.215598   14.202581    5.309866
I                 5.582152   14.018892    5.558909
I                 8.649317    9.290623    9.194028
I                 7.407224    7.704106    3.935439
N                 7.934801   12.977766    7.138863
C                10.889264    9.800817    5.296158
N                 9.205486   12.368662    3.987891
N                 6.950485   11.044931    4.479831
C                 6.881939   13.779992    7.244638
C                 8.551199   11.849066    2.912089
N                 6.818855   10.170388    6.959658
C                 6.608288   14.555770    8.371114
H                 5.727864   15.181767    8.410656
C                 8.849473   12.992221    8.150076
N                 9.591855    9.483318    5.031562
C                10.348901   13.003462    3.759050
C                 5.634768   10.241314    6.286868
C                 7.505803   14.506634    9.428943
H                 7.322164   15.084794   10.326625
C                 5.740206   10.597042    4.862565
C                 9.100377   11.843599    1.636796
H                 8.568862   11.389643    0.811855
C                 4.961685   10.721335    2.602652
H                 4.178903   10.599330    1.864190
C                11.671948    8.413207    3.511920
H                12.471766    8.020473    2.895607
C                11.946763    9.298809    4.549247
H                12.962436    9.601706    4.763257
C                 4.421318    9.949839    6.897302
H                 3.493921   10.041418    6.349853
C                 6.796211    9.709831    8.204978
C                 4.712692   10.430116    3.938627
H                 3.743872   10.063627    4.247039
C                 6.222224   11.162949    2.216559
H                 6.429654   11.401735    1.182880
C                 9.365697    8.557378    4.107873
C                 5.625060    9.394901    8.894225
H                 5.662656    9.036778    9.913472
C                 8.655210   13.733606    9.308919
H                 9.382203   13.707664   10.108291
C                 4.416868    9.544863    8.227338
H                 3.484375    9.323517    8.732595
C                10.362441    8.004987    3.301401
H                10.118025    7.271192    2.546112
C                10.981309   13.039825    2.514895
H                11.926232   13.550005    2.390615
C                10.352866   12.418228    1.445241
H                10.819465   12.410616    0.467490
59
I 169
Fe                 8.369711   11.255151    5.801736
N                10.017042   11.388455    6.835649
C                11.096376   10.681786    6.463417
C                12.288218   10.763285    7.179708
C                12.341753   11.586814    8.298618
C                11.220699   12.320280    8.668746
C                10.062659   12.203714    7.905689
H                11.256973   12.980567    9.523503
H                13.254661   11.659844    8.876650
H                13.148270   10.178814    6.883991
C                 7.194270   11.333982    3.191749
I                11.238797   14.176597    5.300987
I                 5.617595   14.044152    5.502419
I                 8.680810    9.249299    9.168380
I                 7.417855    7.722728    3.898965
N                 7.937628   12.978066    7.115203
C                10.899266    9.792038    5.306667
N                 9.205898   12.366924    3.979798
N                 6.950612   11.048942    4.481032
C                 6.886709   13.784330    7.208720
C                 8.539607   11.859668    2.905359
N                 6.836529   10.160512    6.957230
C                 6.599245   14.555635    8.334932
H                 5.720557   15.184619    8.364420
C                 8.838828   12.987227    8.138604
N                 9.602579    9.484258    5.025532
C                10.350584   12.997720    3.746582
C                 5.646905   10.243017    6.295630
C                 7.481106   14.498802    9.405478
H                 7.286044   15.073220   10.303148
C                 5.741978   10.604013    4.872018
C                 9.076961   11.864193    1.625020
H                 8.535988   11.420502    0.800658
C                 4.943873   10.745024    2.619889
H                 4.154123   10.630243    1.887718
C                11.693910    8.395124    3.534899
H                12.498595    7.994672    2.929995
C                11.962142    9.280368    4.574226
H                12.977363    9.575429    4.800872
C                 4.436837    9.958654    6.916057
H                 3.505213   10.059825    6.377508
C                 6.822058    9.693466    8.200243
C                 4.705964   10.445642    3.956115
H                 3.738737   10.080400    4.270993
C                 6.201889   11.186608    2.225591
H                 6.400191   11.432960    1.191881
C                 9.380917    8.559394    4.099409
C                 5.654807    9.385143    8.899134
H                 5.698993    9.021738    9.916246
C                 8.630636   13.724010    9.297870
H                 9.346991   13.692891   10.106646
C                 4.441628    9.548340    8.244500
H                 3.512167    9.332595    8.757702
C                10.384009    7.997628    3.307348
H                10.143786    7.264972    2.549633
C                10.971782   13.042927    2.497067
H                11.918253   13.549340    2.369089
C                10.330216   12.435071    1.427300
H                10.787582   12.434890    0.445165
59
I 170
Fe                 8.380261   11.249379    5.790018
N                10.016625   11.383451    6.836644
C                11.097496   10.672767    6.476747
C                12.281583   10.751226    7.205988
C                12.325895   11.577212    8.323558
C                11.203137   12.314585    8.680825
C                10.052532   12.199189    7.906471
H                11.232158   12.976257    9.534839
H                13.232989   11.648706    8.910851
H                13.142991   10.163467    6.920948
C                 7.183172   11.348342    3.192368
I                11.267100   14.145718    5.289152
I                 5.648954   14.067030    5.448720
I                 8.715027    9.205116    9.139276
I                 7.429439    7.742202    3.861190
N                 7.939020   12.979209    7.091774
C                10.908752    9.782932    5.318661
N                 9.208185   12.363466    3.970103
N                 6.951039   11.053736    4.481631
C                 6.889675   13.788856    7.173457
C                 8.528073   11.870483    2.897541
N                 6.856083   10.149902    6.953490
C                 6.588789   14.556248    8.298930
H                 5.711544   15.187619    8.318746
C                 8.827212   12.983857    8.126630
N                 9.613334    9.484980    5.020122
C                10.354587   12.989157    3.731780
C                 5.660626   10.244164    6.304021
C                 7.455774   14.493025    9.381208
H                 7.249716   15.064250   10.278452
C                 5.744381   10.611520    4.881405
C                 9.052356   11.885425    1.611859
H                 8.500565   11.453417    0.788491
C                 4.925146   10.771972    2.638224
H                 4.127866   10.665633    1.912977
C                11.716103    8.376984    3.559703
H                12.525783    7.968864    2.966703
C                11.977186    9.261517    4.601435
H                12.991618    9.548496    4.841507
C                 4.454550    9.966265    6.935050
H                 3.518470   10.077269    6.406198
C                 6.850597    9.675413    8.193763
C                 4.699261   10.462740    3.974326
H                 3.733892   10.098484    4.295999
C                 6.180463   11.213390    2.235204
H                 6.368885   11.468191    1.201679
C                 9.396688    8.561593    4.091167
C                 5.687879    9.373142    8.902874
H                 5.739324    9.003836    9.917517
C                 8.605512   13.716845    9.285733
H                 9.311551   13.681433   10.103383
C                 4.469479    9.549801    8.261548
H                 3.543553    9.339195    8.783204
C                10.406209    7.990567    3.313966
H                10.170574    7.259419    2.553370
C                10.963291   13.043529    2.476477
H                11.911680   13.545229    2.344090
C                10.306825   12.451127    1.407081
H                10.753922   12.458681    0.420259
59
I 171
Fe                 8.390340   11.246038    5.777533
N                10.015344   11.378599    6.837972
C                11.097260   10.662987    6.491184
C                12.272989   10.737339    7.234118
C                12.307988   11.565342    8.350569
C                11.183979   12.307302    8.694426
C                10.041458   12.194466    7.907837
H                11.205713   12.969840    9.548018
H                13.208766   11.634355    8.947791
H                13.135304   10.145646    6.960201
C                 7.172330   11.362034    3.192184
I                11.296922   14.112115    5.276683
I                 5.679450   14.090001    5.397077
I                 8.750557    9.157419    9.106530
I                 7.441290    7.761640    3.823212
N                 7.940165   12.981724    7.068942
C                10.917207    9.773002    5.331838
N                 9.210768   12.359302    3.959454
N                 6.951583   11.058950    4.481493
C                 6.893107   13.795529    7.138743
C                 8.516412   11.881517    2.888880
N                 6.876768   10.139112    6.948498
C                 6.579965   14.560294    8.262738
H                 5.704760   15.194725    8.272818
C                 8.815490   12.981662    8.114805
N                 9.623544    9.485140    5.015314
C                10.358219   12.981096    3.715849
C                 5.675323   10.245293    6.311942
C                 7.432310   14.490828    9.356196
H                 7.216164   15.059823   10.252480
C                 5.747269   10.619037    4.890399
C                 9.026792   11.908892    1.597820
H                 8.464090   11.489076    0.775578
C                 4.907195   10.796557    2.656301
H                 4.102603   10.697560    1.938134
C                11.737544    8.357848    3.586169
H                12.552177    7.941865    3.005542
C                11.991160    9.241427    4.630528
H                13.004524    9.519848    4.884697
C                 4.473688    9.973496    6.953978
H                 3.533091   10.094512    6.435361
C                 6.880787    9.656191    8.185549
C                 4.693236   10.478737    3.992390
H                 3.729941   10.115269    4.321110
C                 6.159618   11.237859    2.244201
H                 6.338055   11.499939    1.210717
C                 9.412228    8.563417    4.083407
C                 5.723070    9.359705    8.905305
H                 5.782207    8.983798    9.917102
C                 8.581253   13.711963    9.273105
H                 9.276973   13.672229   10.099368
C                 4.499355    9.550315    8.278229
H                 3.577368    9.344620    8.808747
C                10.428013    7.983007    3.321405
H                10.197105    7.253633    2.557658
C                10.953043   13.047324    2.454456
H                11.902526   13.545670    2.317309
C                10.281521   12.471185    1.385561
H                10.717469   12.488407    0.393884
59
I 172
Fe                 8.400502   11.243905    5.764625
N                10.014177   11.373789    6.839304
C                11.096747   10.653122    6.505075
C                12.264265   10.722984    7.261125
C                12.290687   11.552793    8.376509
C                11.165897   12.299463    8.707550
C                10.031221   12.189607    7.909228
H                11.180849   12.962689    9.560782
H                13.185306   11.619051    8.983224
H                13.127080   10.127242    6.997787
C                 7.162564   11.373635    3.191508
I                11.324913   14.079438    5.264208
I                 5.708243   14.111594    5.350549
I                 8.782190    9.116280    9.077670
I                 7.453325    7.780028    3.786925
N                 7.941901   12.984549    7.047887
C                10.924966    9.763187    5.344426
N                 9.213159   12.354970    3.948691
N                 6.952223   11.063883    4.481049
C                 6.897127   13.802214    7.107065
C                 8.505489   11.891520    2.880213
N                 6.896036   10.130351    6.943920
C                 6.572653   14.564215    8.229793
H                 5.699477   15.201523    8.231124
C                 8.804983   12.979482    8.103922
N                 9.633331    9.484976    5.010720
C                10.360976   12.974266    3.700061
C                 5.689288   10.246983    6.319259
C                 7.411190   14.488438    9.333451
H                 7.185688   15.055050   10.228941
C                 5.750346   10.625933    4.898635
C                 9.002458   11.931782    1.584278
H                 8.429735   11.523303    0.763301
C                 4.891434   10.816589    2.672800
H                 4.080328   10.723193    1.961254
C                11.757388    8.339981    3.610899
H                12.576490    7.916822    3.041855
C                12.003880    9.222160    4.658119
H                13.015984    9.492259    4.925867
C                 4.491806    9.980871    6.971355
H                 3.547269   10.110667    6.462036
C                 6.908481    9.640425    8.178200
C                 4.688337   10.492324    4.009059
H                 3.727080   10.129562    4.344446
C                 6.141036   11.257746    2.252030
H                 6.310293   11.525320    1.218410
C                 9.427160    8.565106    4.075784
C                 5.755428    9.349426    8.907740
H                 5.821483    8.968018    9.917047
C                 8.559088   13.706861    9.261626
H                 9.244974   13.662596   10.095854
C                 4.527110    9.552195    8.293635
H                 3.608815    9.351058    8.832247
C                10.448549    7.976221    3.327894
H                10.222098    7.248923    2.560827
C                10.941956   13.053420    2.432970
H                11.891735   13.549863    2.291141
C                10.256574   12.492554    1.364801
H                10.681606   12.520101    0.368629
59
I 173
Fe                 8.410866   11.241759    5.751313
N                10.013496   11.369326    6.840059
C                11.096704   10.644354    6.516974
C                12.256822   10.710483    7.284494
C                12.275567   11.541946    8.398824
C                11.150048   12.292444    8.718582
C                10.022390   12.185027    7.909956
H                11.158904   12.956269    9.571455
H                13.164661   11.606036    9.013838
H                13.120078   10.111343    7.030520
C                 7.153721   11.384076    3.190461
I                11.347996   14.051353    5.252301
I                 5.732498   14.129633    5.311399
I                 8.808786    9.083578    9.054329
I                 7.465081    7.797105    3.753629
N                 7.943671   12.986628    7.029206
C                10.932398    9.754110    5.355453
N                 9.214827   12.351545    3.938346
N                 6.952803   11.068590    4.480263
C                 6.900624   13.807136    7.079820
C                 8.495408   11.900934    2.871929
N                 6.913131   10.123453    6.939754
C                 6.565975   14.565946    8.201803
H                 5.694424   15.205450    8.195972
C                 8.795797   12.976792    8.094099
N                 9.642844    9.484777    5.006061
C                10.362843   12.968929    3.685416
C                 5.701930   10.249000    6.325485
C                 7.392276   14.484244    9.314201
H                 7.158346   15.048086   10.209276
C                 5.753340   10.632187    4.905675
C                 8.980485   11.953136    1.571930
H                 8.398911   11.554993    0.752143
C                 4.877595   10.833779    2.687277
H                 4.060743   10.744914    1.981763
C                11.775434    8.322501    3.633829
H                12.598375    7.892370    3.075650
C                12.015502    9.203967    4.683110
H                13.026290    9.466396    4.963110
C                 4.508062    9.988305    6.986364
H                 3.560275   10.125624    6.485067
C                 6.932515    9.628488    8.171979
C                 4.684309   10.504137    4.023678
H                 3.725012   10.141821    4.365066
C                 6.124513   11.275047    2.258674
H                 6.285595   11.547227    1.224952
C                 9.441296    8.566077    4.068880
C                 5.783526    9.342759    8.910099
H                 5.855432    8.957343    9.917481
C                 8.539375   13.700680    9.251693
H                 9.216496   13.652009   10.092808
C                 4.551463    9.555595    8.307081
H                 3.636388    9.358756    8.852719
C                10.467493    7.968836    3.334350
H                10.245078    7.242992    2.564722
C                10.931681   13.059704    2.413621
H                11.881804   13.554325    2.267806
C                10.234039   12.512621    1.346257
H                10.649428   12.549565    0.346329
59
I 174
Fe                 8.421543   11.238970    5.737640
N                10.013280   11.364647    6.840330
C                11.097259   10.635981    6.527708
C                12.250518   10.699449    7.305568
C                12.261913   11.532632    8.418719
C                11.135420   12.285986    8.728135
C                10.014354   12.180318    7.910047
H                11.138389   12.950432    9.580584
H                13.145877   11.595334    9.041228
H                13.114358   10.097567    7.060291
C                 7.145416   11.394194    3.189036
I                11.368647   14.025480    5.240968
I                 5.754554   14.145626    5.275724
I                 8.832762    9.053787    9.032909
I                 7.476864    7.812869    3.722694
N                 7.945565   12.987984    7.011360
C                10.939981    9.744530    5.366107
N                 9.216184   12.348797    3.928048
N                 6.953594   11.073037    4.479013
C                 6.904043   13.810921    7.054385
C                 8.485554   11.910960    2.863648
N                 6.929238   10.116967    6.935417
C                 6.559860   14.566468    8.175779
H                 5.689820   15.207930    8.163533
C                 8.787330   12.973524    8.084433
N                 9.652602    9.483821    5.001715
C                10.363879   12.965389    3.671234
C                 5.714071   10.251017    6.330856
C                 7.374651   14.479054    9.296151
H                 7.132806   15.040044   10.190917
C                 5.756520   10.638022    4.911835
C                 8.958889   11.976177    1.559912
H                 8.368884   11.588440    0.741198
C                 4.864779   10.849784    2.700638
H                 4.042545   10.765013    2.000911
C                11.792657    8.302160    3.658054
H                12.619018    7.864185    3.111136
C                12.026731    9.184340    4.708048
H                13.036152    9.439284    4.999605
C                 4.523545    9.995909    6.999936
H                 3.572885   10.140404    6.506103
C                 6.954746    9.617840    8.165897
C                 4.680864   10.515176    4.037113
H                 3.723508   10.153219    4.384231
C                 6.109014   11.291404    2.264644
H                 6.262299   11.567960    1.230909
C                 9.455309    8.565105    4.063533
C                 5.809531    9.337559    8.912059
H                 5.886717    8.948801    9.917765
C                 8.520977   13.693749    9.242057
H                 9.189846   13.640765   10.089487
C                 4.574223    9.559827    8.319272
H                 3.662130    9.367405    8.871439
C                10.485766    7.958300    3.342992
H                10.267115    7.232833    2.571935
C                10.920741   13.068782    2.395132
H                11.870874   13.562318    2.245729
C                10.211455   12.535441    1.328498
H                10.617317   12.582586    0.325092
59
I 175
Fe                 8.432448   11.235912    5.723494
N                10.013279   11.359471    6.840250
C                11.098029   10.627310    6.537898
C                12.244482   10.688334    7.325802
C                12.248541   11.523004    8.437878
C                11.121043   12.278864    8.737260
C                10.006594   12.175006    7.909814
H                11.118135   12.943737    9.589388
H                13.127380   11.584408    9.067735
H                13.108892   10.083922    7.089003
C                 7.137543   11.403521    3.187111
I                11.387654   14.000605    5.230193
I                 5.775664   14.160503    5.241826
I                 8.855347    9.024277    9.011731
I                 7.489224    7.827350    3.692704
N                 7.947666   12.988888    6.993797
C                10.947679    9.734220    5.376611
N                 9.217261   12.346249    3.917575
N                 6.954652   11.077025    4.477254
C                 6.907732   13.814236    7.029669
C                 8.475647   11.921536    2.855144
N                 6.945025   10.110491    6.930783
C                 6.554531   14.566753    8.150394
H                 5.686068   15.210195    8.132069
C                 8.779327   12.969810    8.074661
N                 9.662696    9.482004    4.997392
C                10.363910   12.963556    3.657260
C                 5.726172   10.253164    6.335742
C                 7.358199   14.473801    9.278261
H                 7.108880   15.032139   10.172635
C                 5.760041   10.643223    4.917356
C                 8.936877   12.001761    1.547897
H                 8.338651   11.624897    0.730100
C                 4.852935   10.863442    2.713109
H                 4.025670   10.781875    2.018970
C                11.809582    8.279561    3.683461
H                12.639104    7.833131    3.148286
C                12.037768    9.163385    4.733309
H                13.045662    9.410988    5.036210
C                 4.538881   10.004529    7.013001
H                 3.585585   10.156253    6.526415
C                 6.976209    9.607944    8.159787
C                 4.678071   10.524783    4.049761
H                 3.722723   10.163089    4.402584
C                 6.094372   11.305746    2.269908
H                 6.240079   11.586033    1.236110
C                 9.469585    8.562529    4.058963
C                 5.834662    9.334150    8.914062
H                 5.916819    8.942718    9.918340
C                 8.503540   13.686584    9.232212
H                 9.164399   13.629356   10.085621
C                 4.596429    9.565978    8.331225
H                 3.687237    9.378762    8.889925
C                10.503971    7.945340    3.353099
H                10.289053    7.219516    2.581333
C                10.908353   13.081592    2.377103
H                11.857917   13.575224    2.224429
C                10.187751   12.562434    1.311073
H                10.583744   12.621396    0.304352
59
I 176
Fe                 8.443322   11.232646    5.709257
N                10.013110   11.353819    6.840251
C                11.098706   10.618532    6.547881
C                12.238269   10.677062    7.345765
C                12.234723   11.512573    8.457198
C                11.106132   12.270549    8.746853
C                 9.998506   12.168864    7.909875
H                11.097183   12.935419    9.598952
H                13.108299   11.572538    9.094476
H                13.103305   10.070441    7.117135
C                 7.129978   11.411771    3.185008
I                11.405050   13.976349    5.219666
I                 5.797620   14.175438    5.208078
I                 8.877297    8.991984    8.988735
I                 7.502407    7.840941    3.663303
N                 7.949926   12.989574    6.976395
C                10.955366    9.724046    5.386771
N                 9.218043   12.343417    3.907033
N                 6.955810   11.080591    4.475373
C                 6.911920   13.817685    7.004990
C                 8.465814   11.931646    2.846658
N                 6.960680   10.103527    6.925835
C                 6.549849   14.567465    8.124815
H                 5.683227   15.213169    8.100299
C                 8.771270   12.965676    8.065030
N                 9.673019    9.480015    4.992929
C                10.363204   12.962366    3.643528
C                 5.738249   10.255652    6.340639
C                 7.342232   14.468896    9.260094
H                 7.085612   15.024852   10.153887
C                 5.763675   10.648164    4.922765
C                 8.914963   12.027650    1.536246
H                 8.308819   11.661669    0.719352
C                 4.841706   10.875215    2.725267
H                 4.009658   10.796172    2.036589
C                11.826231    8.257463    3.708372
H                12.658698    7.802808    3.184817
C                12.048563    9.142956    4.758005
H                13.054726    9.383538    5.072081
C                 4.554295   10.014720    7.026487
H                 3.598478   10.174283    6.547339
C                 6.997469    9.597701    8.153373
C                 4.675579   10.533569    4.062265
H                 3.722242   10.172330    4.420918
C                 6.080365   11.318021    2.274862
H                 6.218791   11.601155    1.240882
C                 9.484113    8.559764    4.054298
C                 5.859718    9.331766    8.916266
H                 5.946780    8.937879    9.919180
C                 8.486220   13.679314    9.222265
H                 9.138953   13.617792   10.081601
C                 4.618740    9.574192    8.343738
H                 3.712552    9.393268    8.909346
C                10.522173    7.932462    3.362992
H                10.311058    7.206137    2.590649
C                10.895213   13.095861    2.359712
H                11.843829   13.590352    2.203972
C                10.163751   12.590691    1.294361
H                10.549892   12.662113    0.284622
59
I 177
Fe                 8.454099   11.229146    5.695029
N                10.012931   11.348317    6.840051
C                11.099550   10.610464    6.557243
C                12.232360   10.666945    7.364705
C                12.221120   11.503034    8.475630
C                11.091207   12.262479    8.756047
C                 9.990338   12.162671    7.909818
H                11.076098   12.927186    9.608195
H                13.089530   11.561888    9.120039
H                13.098187   10.058597    7.143884
C                 7.122400   11.420035    3.182931
I                11.421600   13.952711    5.208265
I                 5.819837   14.190842    5.175353
I                 8.898497    8.959258    8.964804
I                 7.516503    7.855372    3.632650
N                 7.952114   12.990186    6.959358
C                10.963225    9.714546    5.396391
N                 9.218655   12.340547    3.896242
N                 6.956827   11.084502    4.473498
C                 6.915889   13.820780    6.981140
C                 8.456073   11.941312    2.838202
N                 6.975976   10.096542    6.920619
C                 6.544592   14.567050    8.100378
H                 5.679638   15.214731    8.070027
C                 8.763004   12.961112    8.055665
N                 9.683755    9.478634    4.987869
C                10.362448   12.960867    3.629577
C                 5.750107   10.258666    6.345470
C                 7.325657   14.462551    9.242877
H                 7.061566   15.015593   10.136302
C                 5.767156   10.653602    4.928145
C                 8.893488   12.052330    1.524970
H                 8.279571   11.696982    0.709185
C                 4.830536   10.887200    2.737415
H                 3.993789   10.810605    2.054187
C                11.842846    8.235541    3.733351
H                12.678060    7.772442    3.221707
C                12.059300    9.123077    4.782402
H                13.063521    9.356806    5.107624
C                 4.569637   10.026028    7.040116
H                 3.611423   10.193885    6.568571
C                 7.018321    9.587504    8.146677
C                 4.673005   10.542852    4.074766
H                 3.721680   10.182170    4.439266
C                 6.066475   11.330227    2.279829
H                 6.197888   11.615869    1.245673
C                 9.499085    8.557445    4.049184
C                 5.884514    9.329968    8.918390
H                 5.976429    8.933726    9.919956
C                 8.468493   13.671005    9.212821
H                 9.113091   13.604978   10.077940
C                 4.640990    9.583549    8.356375
H                 3.737929    9.409408    8.929065
C                10.540609    7.919679    3.372938
H                10.333378    7.192575    2.600277
C                10.882518   13.108903    2.342531
H                11.830358   13.603917    2.183764
C                10.140429   12.617238    1.278187
H                10.517074   12.700428    0.265763
59
I 178
Fe                 8.464830   11.225389    5.681028
N                10.012783   11.343046    6.839765
C                11.100681   10.603357    6.565953
C                12.226952   10.658348    7.382492
C                12.207883   11.494725    8.493077
C                11.076336   12.254875    8.764844
C                 9.982101   12.156504    7.909738
H                11.054894   12.919268    9.617115
H                13.071281   11.552892    9.144253
H                13.093836   10.048935    7.168956
C                 7.114987   11.428205    3.181032
I                11.437833   13.929199    5.195701
I                 5.843523   14.207617    5.142970
I                 8.918809    8.927339    8.940919
I                 7.531245    7.870473    3.602291
N                 7.954483   12.990961    6.942512
C                10.971305    9.706196    5.405284
N                 9.219487   12.337096    3.885217
N                 6.957778   11.088911    4.471849
C                 6.919736   13.823563    6.957889
C                 8.446806   11.949830    2.829840
N                 6.990867   10.089894    6.915487
C                 6.538183   14.564811    8.077096
H                 5.674568   15.213991    8.041255
C                 8.754371   12.955943    8.046674
N                 9.694871    9.478211    4.982368
C                10.362169   12.958195    3.615288
C                 5.761733   10.262535    6.350515
C                 7.307448   14.453585    9.226891
H                 7.035173   15.002588   10.120351
C                 5.770475   10.659986    4.933784
C                 8.873047   12.074399    1.514102
H                 8.251547   11.729100    0.699734
C                 4.819412   10.900060    2.749850
H                 3.977983   10.826114    2.072112
C                11.859139    8.215135    3.757285
H                12.696812    7.743807    3.257310
C                12.069920    9.104619    4.805751
H                13.072058    9.331641    5.141921
C                 4.584888   10.038607    7.054068
H                 3.624436   10.215191    6.590252
C                 7.038660    9.577735    8.140068
C                 4.670290   10.553348    4.087574
H                 3.720878   10.193590    4.457946
C                 6.052816   11.342582    2.285003
H                 6.177493   11.630382    1.250654
C                 9.514276    8.556128    4.043622
C                 5.908923    9.328874    8.920654
H                 6.005634    8.930315    9.920866
C                 8.449588   13.660794    9.204223
H                 9.085713   13.589700   10.075198
C                 4.663092    9.594013    8.369258
H                 3.763260    9.426933    8.949086
C                10.558914    7.908174    3.382152
H                10.355493    7.180292    2.609220
C                10.870905   13.119389    2.325375
H                11.818160   13.614522    2.163521
C                10.118483   12.640398    1.262451
H                10.486125   12.734197    0.247643
59
I 179
Fe                 8.467197   11.223178    5.677450
N                 9.986334   11.344151    6.871917
C                11.085576   10.611055    6.626026
C                12.192294   10.677034    7.468129
C                12.142494   11.518588    8.573460
C                10.999541   12.272016    8.816048
C                 9.925989   12.162515    7.936416
H                10.954114   12.941441    9.663479
H                12.990828   11.586816    9.243209
H                13.068834   10.074031    7.277260
C                 7.053719   11.422452    3.211690
I                11.456184   13.846646    5.145336
I                 5.879419   14.247786    5.059066
I                 8.982368    8.844826    8.912853
I                 7.588669    7.911432    3.547071
N                 7.930433   13.008604    6.910929
C                10.986693    9.710285    5.466318
N                 9.184354   12.303702    3.866845
N                 6.930881   11.086413    4.507456
C                 6.893175   13.838291    6.903425
C                 8.374568   11.946697    2.828519
N                 7.025742   10.059339    6.946521
C                 6.471013   14.561068    8.020382
H                 5.606826   15.208127    7.965109
C                 8.691899   12.958464    8.041685
N                 9.723698    9.498192    4.997208
C                10.318773   12.930657    3.575323
C                 5.784203   10.261449    6.419467
C                 7.201042   14.434474    9.193698
H                 6.896787   14.968907   10.085681
C                 5.757651   10.655779    5.001164
C                 8.756592   12.107174    1.502704
H                 8.107548   11.785669    0.700196
C                 4.750151   10.884597    2.841128
H                 3.892208   10.803973    2.185204
C                11.912662    8.192266    3.864136
H                12.761043    7.703704    3.400052
C                12.097595    9.087288    4.912175
H                13.089911    9.300921    5.284064
C                 4.624544   10.071036    7.159659
H                 3.655513   10.272186    6.724474
C                 7.098180    9.549442    8.170760
C                 4.636457   10.542366    4.183863
H                 3.698796   10.178922    4.580057
C                 5.969082   11.330778    2.343624
H                 6.065876   11.614283    1.305201
C                 9.564229    8.571071    4.059389
C                 5.987092    9.334101    8.987762
H                 6.104777    8.936921    9.986292
C                 8.346087   13.644987    9.198276
H                 8.952156   13.561365   10.089406
C                 4.732257    9.630173    8.474425
H                 3.846962    9.489979    9.083017
C                10.622541    7.901540    3.443250
H                10.437165    7.169854    2.669398
C                10.781841   13.129353    2.273879
H                11.723372   13.628941    2.093399
C                 9.992594   12.680392    1.224337
H                10.324965   12.803162    0.200491
59
I 180
Fe                 8.467689   11.224688    5.676892
N                 9.994325   11.356504    6.860231
C                11.090749   10.621647    6.606670
C                12.204465   10.687848    7.439277
C                12.163920   11.530323    8.544552
C                11.023110   12.283670    8.796312
C                 9.942130   12.174004    7.925668
H                10.984476   12.952344    9.644657
H                13.017550   11.598330    9.207555
H                13.078614   10.083388    7.242004
C                 7.077966   11.432283    3.200332
I                11.443550   13.895624    5.168533
I                 5.857823   14.235603    5.085850
I                 8.959618    8.888406    8.924090
I                 7.567494    7.897589    3.578892
N                 7.931373   13.006303    6.920872
C                10.981297    9.716557    5.450521
N                 9.197302   12.327546    3.876324
N                 6.941269   11.092891    4.493721
C                 6.893164   13.834729    6.920822
C                 8.403443   11.956381    2.830622
N                 7.012011   10.079900    6.934150
C                 6.483280   14.563894    8.038110
H                 5.617369   15.209153    7.989171
C                 8.707439   12.966443    8.041777
N                 9.713035    9.494912    4.999573
C                10.334413   12.953527    3.593806
C                 5.774798   10.267220    6.391751
C                 7.227825   14.446362    9.203327
H                 6.933406   14.985939   10.095511
C                 5.761970   10.663920    4.974528
C                 8.803989   12.102041    1.508795
H                 8.166931   11.769605    0.701119
C                 4.776867   10.900959    2.805167
H                 3.925276   10.824728    2.140507
C                11.894013    8.201056    3.838527
H                12.738966    7.716927    3.363661
C                12.088087    9.099528    4.882281
H                13.084149    9.320718    5.239585
C                 4.608321   10.060011    7.117022
H                 3.642112   10.249174    6.670352
C                 7.075538    9.568196    8.158283
C                 4.648772   10.555651    4.145564
H                 3.705882   10.194583    4.531169
C                 6.002083   11.345396    2.321086
H                 6.110067   11.632327    1.284672
C                 9.546157    8.565846    4.064837
C                 5.957134    9.336221    8.960307
H                 6.067239    8.938305    9.959413
C                 8.374728   13.659992    9.198303
H                 8.992771   13.584511   10.081874
C                 4.705008    9.617221    8.431741
H                 3.813978    9.463766    9.028660
C                10.600235    7.901849    3.435430
H                10.408875    7.168037    2.665050
C                10.816598   13.136641    2.296856
H                11.759882   13.635647    2.124089
C                10.043392   12.673758    1.241576
H                10.390479   12.784570    0.221252
