65
1a/2a
Fe      0.357077051     0.083715442    -0.120833827
N       0.040711632    -1.315748756     1.280915730
N      -1.547796534     0.081290045    -0.120826371
N       0.038295013     1.482581507    -1.522992199
N       0.673491527     1.485963542     1.278118166
N       2.261950667     0.086130659    -0.120888786
N       0.675809948    -1.317931400    -1.520225163
C       0.965044335    -1.997341187     1.965170811
C       0.632283424    -2.952423269     2.921050263
C      -0.711616194    -3.208166475     3.174726974
C      -1.680682964    -2.502502249     2.466390223
C      -1.275999938    -1.562395184     1.525718462
C       0.960908434     2.166457148    -2.207353709
C       0.625573870     3.120373267    -3.163524054
C      -0.719004911     3.372570171    -3.417519525
C      -1.686254533     2.664559446    -2.709093984
C      -1.278820447     1.725927044    -1.768219151
C      -2.196885303    -0.751587833     0.712339532
C      -3.588319142    -0.778023478     0.736704745
C      -4.282455963     0.078108591    -0.121869451
C      -3.587548888     0.934476334    -0.978586768
C      -2.198018488     0.913381251    -0.955322598
C      -0.250818191     2.169138626     1.960824272
C       0.081976452     3.125737309     2.915174321
C       1.425885816     3.381326688     3.168954460
C       2.394928460     2.674109660     2.462135066
C       1.990212472     1.732610033     1.522871287
C      -0.246826655    -2.003356424    -2.203003486
C       0.088473871    -2.958770411    -3.157688997
C       1.433042837    -3.210828692    -3.411873876
C       2.400316796    -2.501299995    -2.705001893
C       1.992915985    -1.561295125    -1.765483781
C       2.911069727     0.920332126     0.710928254
C       4.302504762     0.946779191     0.735227060
C       4.996609816     0.089239204    -0.121966630
C       4.301671562    -0.768492447    -0.977292808
C       2.912142226    -0.747314272    -0.954056859
H       1.996994544    -1.765855808     1.735200546
H       1.417442201    -3.478360463     3.449122888
H      -2.733745508    -2.679924672     2.642191046
H       1.993479241     1.937828130    -1.977289864
H       1.409378678     3.648223950    -3.691706086
H      -2.740073965     2.838324164    -2.884288502
H      -4.123159610    -1.441759539     1.400657668
H      -4.136476778     1.592358091    -1.638473340
H      -1.282776957     1.937706027     1.730838427
H      -0.703163964     3.652915878     3.442035046
H       3.447997502     2.851421845     2.638007577
H      -1.279388847    -1.774769693    -1.972859809
H      -0.695349472    -3.487834614    -3.684627897
H       3.454129661    -2.674960720    -2.880339517
H       4.837370832     1.611592810     1.398080448
H       4.850574650    -1.427482042    -1.636093720
C       6.493727202     0.049827375    -0.163686451
O       7.050098298     0.912458144     0.697078707
H       8.015859774     0.848003735     0.631194419
O       7.122577954    -0.679360341    -0.892989354
C      -5.779575677     0.117404630    -0.163645095
O      -6.335916663    -0.744053006     0.698314357
H      -7.301680573    -0.679763870     0.632303062
O      -6.408454211     0.845497801    -0.894017059
H       1.728127167    -3.948128560    -4.148770655
H       1.719291590     4.119631475     3.905511602
H      -1.004995743    -3.945371388     3.912395382
H      -1.014115673     4.108786660    -4.155488126
93
1b
Fe      0.357077930     0.083716830    -0.120970970
N       0.041620340    -1.313351779     1.278541179
N      -1.548452708     0.081234830    -0.120900530
N       0.039108640     1.480211878    -1.520862081
N       0.672586057     1.483700479     1.275611887
N       2.262608710     0.086187580    -0.120964700
N       0.674996491    -1.315692557    -1.517962131
C       0.956960550    -2.002180629     1.970125619
C       0.625045142    -2.952994151     2.921752809
C      -0.726941161    -3.220569309     3.187181620
C      -1.686362660    -2.496387829     2.460289767
C      -1.275843868    -1.562750251     1.526071751
C       0.952599907     2.171369600    -2.212626007
C       0.617959951     3.121130239    -3.164391127
C      -0.734778868     3.385153830    -3.429887889
C      -1.692226658     2.658545860    -2.702871447
C      -1.278804630     1.726303289    -1.768634597
C      -2.197978107    -0.751642460     0.712345009
C      -3.589204308    -0.777845939     0.736570567
C      -4.283616808     0.078168370    -0.121812470
C      -3.588447939     0.934364471    -0.978381749
C      -2.199131888     0.913386072    -0.955369330
C      -0.242730240     2.174217330     1.965542611
C       0.089219810     3.126432288     2.915755580
C       1.441216778     3.393654189     3.181485757
C       2.400612707     2.667905587     2.456124767
C       1.990060037     1.732989379     1.523201298
C      -0.238519180    -2.008507927    -2.208033611
C       0.096085530    -2.959650941    -3.158429538
C       1.448813508    -3.223332927    -3.424320638
C       2.406287349    -2.495191401    -2.698874460
C       1.992899729    -1.561690648    -1.765879531
C       2.912164959     0.920387282     0.710933000
C       4.303392367     0.946578231     0.735114700
C       4.997770767     0.089173080    -0.121905990
C       4.302571507    -0.768363237    -0.977108120
C       2.913256419    -0.747317410    -0.954106279
H       1.992094618    -1.777362539     1.746899739
H       1.407796009    -3.479647427     3.450588179
H      -2.742084738    -2.664309208     2.626581879
H       1.988372449     1.949399367    -1.989483281
H       1.399267890     3.649759871    -3.693396268
H      -2.748697616     2.822856309    -2.868422928
H      -4.124774776    -1.441306108     1.400276650
H      -4.138050107     1.592047681    -1.637981729
H      -1.277873019     1.949619368     1.742134927
H      -0.693512381     3.654370999     3.443335441
H       3.456341256     2.835621556     2.622583040
H      -1.274282869    -1.786747730    -1.984641617
H      -0.685241452    -3.489540559    -3.686144386
H       3.462751730    -2.659300668    -2.864667458
H       4.838990437     1.611087049     1.397748807
H       4.852148640    -1.427135140    -1.635641781
C       6.494419895     0.049715820    -0.163495160
O       7.051330222     0.912295670     0.697387191
H       8.017010469     0.847286070     0.631061480
O       7.123956460    -0.679292198    -0.892649839
C      -5.780273979     0.117498230    -0.163472680
O      -6.337166262    -0.743935089     0.698573807
H      -7.302848361    -0.679064107     0.632139429
O      -6.409836316     0.845504701    -0.893607999
C      -1.132158947    -4.199400547     4.166518428
C      -2.357137487    -4.636262526     4.601575648
C      -2.107671651    -5.627147399     5.594137854
H      -3.319784681    -4.291706716     4.254725569
C      -0.752029601    -5.726905347     5.696588414
H      -2.837031157    -6.190296567     6.156569564
H      -0.093720050    -6.329679833     6.301340012
C      -1.142637248     4.362738437    -4.409342836
C      -2.368882649     4.796136269    -4.844264746
C      -2.122311407     5.787543445    -5.837026436
H      -3.330462450     4.448889799    -4.497148649
C      -0.766962870     5.891029922    -5.939704912
H      -2.853313797     6.348570719    -6.399447297
H      -0.110421430     6.495515927    -6.544671780
C       1.846471437     4.373665190     4.159626688
C       3.071467667     4.810378296     4.594783389
C       2.822039979     5.802754750     5.585863851
H       4.034101997     4.464737318     4.248978995
C       1.466400782     5.903463047     5.687418514
H       3.551421817     6.366218038     6.147951913
H       0.808114087     6.507454217     6.290979887
C       1.856634449    -4.202074246    -4.402635366
C       3.082861958    -4.635329338    -4.837750109
C       2.836251928    -5.628193794    -5.829044803
H       4.044454857    -4.287025366    -4.491731409
C       1.480900438    -5.732606014    -5.930742291
H       3.567231669    -6.189529472    -6.391187317
H       0.824335750    -6.338279227    -6.534495332
O      -0.155651740     5.035404739    -5.082308546
O      -0.143235870    -4.869450316     4.839245019
O       0.857573460     5.045213038     4.830894708
O       0.869623408    -4.876202628    -5.074099055
93
1c
Fe     -0.000186109     0.001853780    -0.004724205
N      -0.310611106    -1.403212366     1.386996932
N      -1.905811438    -0.009907131    -0.006451375
N      -0.324205833     1.399625206    -1.401040327
N       0.307867063     1.394818674     1.399799464
N       1.905438373     0.014208956    -0.003590891
N       0.326259471    -1.387275576    -1.408936947
C       0.604943023    -2.097438930     2.071215611
C       0.272781457    -3.053819517     3.017570937
C      -1.076360645    -3.334077709     3.287417546
C      -2.032368781    -2.603367537     2.559866916
C      -1.625975037    -1.657795531     1.635116726
C       0.584085408     2.091187971    -2.097565758
C       0.241787430     3.033902044    -3.053984218
C      -1.110190256     3.292164303    -3.331907437
C      -2.058462594     2.558330751    -2.597423120
C      -1.641937879     1.637702223    -1.652335692
C      -2.551924432    -0.847615139     0.824590925
C      -3.943024387    -0.879541935     0.848653089
C      -4.640733598    -0.024735919    -0.008262057
C      -3.949068855     0.835660873    -0.863466992
C      -2.559681222     0.820651740    -0.840027108
C      -0.608620900     2.072018664     2.099660019
C      -0.277876467     3.017984637     3.056936546
C       1.070848269     3.295031581     3.332147387
C       2.027896932     2.574809435     2.595563252
C       1.622829512     1.649988014     1.649521967
C      -0.580942863    -2.076813031    -2.108871565
C      -0.237085778    -3.018502072    -3.065723655
C       1.115365397    -3.277767989    -3.340404907
C       2.062465550    -2.544762478    -2.603568402
C       1.644400384    -1.625185848    -1.658128611
C       2.550109650     0.847580256     0.832890794
C       3.941144839     0.882195843     0.856764073
C       4.640340758     0.033562611    -0.005057093
C       3.950168364    -0.823530057    -0.864785564
C       2.560752817    -0.810715649    -0.841622890
H       1.640293762    -1.869978626     1.851830213
H       1.070269974    -3.563070283     3.544060528
H      -3.087936090    -2.786526659     2.706540047
H       1.621790235     1.880569039    -1.872530874
H       1.033838552     3.566071368    -3.565816072
H      -3.115943281     2.695916603    -2.776811034
H      -4.475937967    -1.546268953     1.511213381
H      -4.501380558     1.492094621    -1.522033108
H      -1.643660769     1.847222403     1.876117151
H      -1.076269039     3.538575416     3.570811627
H       3.083403555     2.727124369     2.774432425
H      -1.619003730    -1.865761592    -1.885887757
H      -1.028319948    -3.549649867    -3.579871913
H       3.120248471    -2.682920762    -2.780716261
H       4.472810789     1.546776688     1.522481347
H       4.503644315    -1.475440028    -1.526858283
C       6.137302592     0.003392202    -0.047326062
O       6.689058575     0.865698426     0.817010276
H       7.655120994     0.806984506     0.750350003
O       6.770793170    -0.718752313    -0.779818908
C      -6.137645181     0.008752442    -0.049857571
O      -6.690907467    -0.855829044     0.811238985
H      -7.656866220    -0.794833676     0.745137390
O      -6.769881239     0.735225743    -0.779145197
C      -1.496061450    -4.324630984     4.268507783
C      -2.746210182    -4.470335997     4.829969542
S      -0.399750438    -5.536844738     4.903701851
C      -2.828264802    -5.536549615     5.761539254
H      -3.578094216    -3.817909141     4.596627349
C      -1.641097477    -6.202795468     5.904514839
H      -3.727303260    -5.797236861     6.305710222
H      -1.419858096    -7.051683078     6.535715297
C      -1.540059990     4.266989965    -4.324265333
C      -2.796701858     4.813003216    -4.472944258
S      -0.449832613     4.912868311    -5.536400070
C      -2.888544505     5.741213134    -5.541258075
H      -3.626811371     4.570582840    -3.821584578
C      -1.702264742     5.897123663    -6.206199242
H      -3.793789603     6.273755327    -5.804459759
H      -1.487479646     6.529198056    -7.056099061
C       1.489100748     4.276192261     4.323247757
C       2.736847000     4.843850903     4.465584885
S       0.393939353     4.903225438     5.540753452
C       2.817966654     5.773607881     5.533449166
H       3.567594219     4.616212071     3.809705560
C       1.632512630     5.909065128     6.204289600
H       3.715132222     6.321869918     5.792008272
H       1.411094609     6.537385856     7.055263861
C       1.546831029    -4.253535470    -4.331139361
C       2.803108929    -4.801536570    -4.475537412
S       0.459084762    -4.899546730    -5.545413916
C       2.896626073    -5.731358108    -5.542300766
H       3.631659327    -4.559547553    -3.822038601
C       1.711984542    -5.886523343    -6.210329311
H       3.801820460    -6.265625472    -5.802160061
H       1.498668637    -6.519490088    -7.059935490
101
1c’
Fe      0.356850569     0.087612133    -0.118362414
N       0.041456080    -1.319824299     1.268196109
N      -1.548311444     0.085932220    -0.117508013
N       0.038893710     1.494648134    -1.505138501
N       0.673120452     1.474489134     1.288595980
N       2.262001146     0.089350235    -0.118710317
N       0.673923643    -1.298564536    -1.526197134
C       0.949699365    -2.020792824     1.957741015
C       0.613784992    -2.973091888     2.902992001
C      -0.740703383    -3.249394200     3.185046400
C      -1.689593255    -2.504903618     2.448907610
C      -1.276045633    -1.570127669     1.520338857
C       0.945314577     2.197131518    -2.195596137
C       0.606704289     3.148953990    -3.140411901
C      -0.748560638     3.423235777    -3.421005036
C      -1.695475473     2.677219328    -2.683943757
C      -1.279044379     1.743112127    -1.756072925
C      -2.197999205    -0.752277293     0.711740350
C      -3.589314588    -0.777036420     0.736137356
C      -4.284027503     0.084616679    -0.116621901
C      -3.588595367     0.945579578    -0.968471985
C      -2.199181763     0.924304950    -0.947073503
C      -0.234718974     2.163847256     1.990265596
C       0.101761512     3.109235320     2.942230199
C       1.456414128     3.391554810     3.217441449
C       2.404866641     2.655564698     2.472266921
C       1.990761472     1.726906143     1.537811320
C      -0.232887341    -1.988834770    -2.228361758
C       0.105179235    -2.932736533    -3.181284262
C       1.460291526    -3.212605812    -3.457080543
C       2.407625628    -2.475863045    -2.711265235
C       1.991726813    -1.548835425    -1.776095488
C       2.912212612     0.918597546     0.719108645
C       4.303537896     0.943290580     0.742712737
C       4.997723946     0.090835499    -0.119673212
C       4.301761025    -0.760978982    -0.980234404
C       2.912358146    -0.739890276    -0.957796935
H       1.987274295    -1.802784847     1.736822337
H       1.413428820    -3.493515685     3.415634384
H      -2.748094688    -2.660319614     2.605565008
H       1.983496594     1.980797097    -1.975863064
H       1.404930065     3.670668969    -3.653953690
H      -2.754679499     2.830377256    -2.838554991
H      -4.124983393    -1.444137879     1.396126117
H      -4.138276759     1.607661436    -1.623603608
H      -1.272418192     1.942704646     1.773082739
H      -0.697563486     3.621817584     3.463200044
H       3.463456409     2.812359291     2.626931030
H      -1.270950408    -1.769646485    -2.010897300
H      -0.693344092    -3.446071483    -3.702749755
H       3.466745521    -2.630051054    -2.865430669
H       4.839625386     1.603278510     1.409478190
H       4.851026165    -1.415854452    -1.642915169
C       6.493254382     0.051036333    -0.161247784
O       7.052251626     0.908877572     0.704391714
H       8.017584997     0.842051677     0.635942203
O       7.124728212    -0.673744045    -0.893711798
C      -5.779584673     0.124950093    -0.156750324
O      -6.338051258    -0.740986916     0.701135813
H      -7.303427016    -0.673386020     0.634056575
O      -6.411505182     0.856714675    -0.881847740
C      -1.168842427     4.397461966    -4.394403491
C      -2.452853806     4.739050717    -4.771036537
S      -0.004089667     5.357896638    -5.325388436
C      -2.534888270     5.725099953    -5.771599548
H      -3.331344096     4.277106473    -4.337635556
C      -1.292001992     6.169088521    -6.190086166
H      -3.460776735     6.104123552    -6.186124375
C       1.880043148    -4.184868938    -4.432638185
C       3.163924477    -4.559589977    -4.776831567
S       0.714763598    -5.116338085    -5.391999040
C       3.245492222    -5.559170459    -5.763882715
H       4.042680689    -4.125453747    -4.316085772
C       2.002359179    -5.978805446    -6.206124469
H       4.171225750    -5.972222005    -6.144891046
C       1.874656399     4.365773723     4.191745522
C       3.157828234     4.744122463     4.534606008
S       0.707725144     5.295765148     5.150500919
C       3.237572091     5.745325582     5.520192007
H       4.037455282     4.311695009     4.073900414
C       1.993691531     6.162592288     5.962596589
H       4.162549985     6.161195843     5.899961217
C      -1.158383340    -4.224085187     4.159090409
C      -2.441390267    -4.568752802     4.536399622
S       0.009130923    -5.181110598     5.090157334
C      -2.520560411    -5.554278057     5.537684542
H      -3.321280326    -4.109407184     4.103060693
C      -1.276383586    -5.994814485     5.956081200
H      -3.445309695    -5.935320732     5.952898623
N       1.715716559     7.064254106     6.949445724
H       0.815356089     7.520257695     6.944364934
H       2.474872303     7.674489991     7.216350378
N       1.726041187    -6.879711333    -7.194238602
H       2.486400159    -7.488080493    -7.462040688
H       0.826672925    -7.337695157    -7.189460873
N      -1.016221465     7.156945315    -7.091487999
H      -1.776274514     7.422800928    -7.701085326
H      -0.116300252     7.153126296    -7.548388544
N      -0.997798441    -6.981154763     6.858139424
H      -0.097994480    -6.974493480     7.315269420
H      -1.757251414    -7.249291870     7.467483487
101
1c’’
Fe      0.461608927     0.065110605    -0.181148239
N       0.144019618    -1.300471712     1.247637109
N      -1.443904802     0.066451924    -0.179541660
N       0.144484607     1.430858886    -1.610302708
N       0.779583673     1.494697501     1.183653784
N       2.367264970     0.066382811    -0.182488303
N       0.778574722    -1.363424675    -1.547486822
C       1.055560065    -1.973781467     1.958723697
C       0.717986514    -2.905594325     2.926672210
C      -0.633105919    -3.172996691     3.203607926
C      -1.584425820    -2.456262771     2.455259864
C      -1.172483854    -1.545544837     1.498762402
C       1.056250180     2.100973971    -2.324129323
C       0.718772501     3.035814765    -3.289188469
C      -0.632296124     3.310307223    -3.558730495
C      -1.584140340     2.595783094    -2.809266705
C      -1.171853789     1.680827493    -1.856862588
C      -2.094275223    -0.749097218     0.670058416
C      -3.485544229    -0.771854124     0.696019755
C      -4.178959648     0.070046004    -0.177062042
C      -3.482848679     0.909374273    -1.049492704
C      -2.093581937     0.885343495    -1.027915720
C      -0.131741155     2.206912121     1.856076199
C       0.206083543     3.176995726     2.785537420
C       1.557238796     3.455113290     3.051484713
C       2.508311572     2.705165499     2.336067608
C       2.096118474     1.746618079     1.427629433
C      -0.132264739    -2.075215302    -2.221021229
C       0.206075221    -3.039382013    -3.156324217
C       1.557310754    -3.311059305    -3.430087627
C       2.507683682    -2.562454904    -2.711936443
C       2.094828208    -1.611455430    -1.796151426
C       3.017711756     0.916822977     0.632158496
C       4.408957155     0.943019757     0.654650903
C       5.102305692     0.069242550    -0.186555074
C       4.406147928    -0.804062056    -1.024906300
C       3.016847086    -0.782665394    -1.000705021
H       2.092271297    -1.757057968     1.734780475
H       1.512958734    -3.423323303     3.448786865
H      -2.641337160    -2.601010343     2.631525394
H       2.092886043     1.879981393    -2.104152903
H       1.513237664     3.552523548    -3.813081790
H      -2.641184096     2.745413394    -2.981915987
H      -4.021809046    -1.422030162     1.372180658
H      -4.031542388     1.556626824    -1.720062824
H      -1.168543161     1.982377199     1.640500829
H      -0.588840097     3.700134371     3.302299464
H       3.565285995     2.881794283     2.479814009
H      -1.169230070    -1.855551848    -2.001098949
H      -0.589831611    -3.564044016    -3.669949484
H       3.565344612    -2.729615978    -2.861239130
H       4.945237965     1.619985285     1.303971018
H       4.955028949    -1.474945459    -1.671673547
C       6.598867305     0.028929329    -0.229008559
O       7.156802807     0.904718223     0.617808993
H       8.122386321     0.838475138     0.551441011
O       7.227695196    -0.711475645    -0.947255233
C      -5.675520440     0.111903301    -0.217857866
O      -6.233411492    -0.735633040     0.657270272
H      -7.198998604    -0.669669090     0.590676765
O      -6.304380982     0.830243987    -0.958141017
C      -1.054989887     4.284023036    -4.553467688
C      -2.302256672     4.848222192    -4.687400624
S       0.035221025     4.903839357    -5.773918879
C      -2.403855463     5.778769317    -5.763125198
H      -3.129090609     4.631656457    -4.021922708
C      -1.213250655     5.900343018    -6.444259399
C       1.980033626    -4.306373127    -4.403353365
C       3.252086310    -4.514136407    -4.885460139
S       0.858233514    -5.438869112    -5.126317246
C       3.345595251    -5.569377864    -5.839379793
H       4.109911733    -3.925730590    -4.583542067
C       2.120780032    -6.154983778    -6.070863970
C       1.980483025     4.459900627     4.014722903
C       3.242185627     4.636598464     4.534057865
S       0.875465529     5.649123653     4.668042306
C       3.340779707     5.713718145     5.462986099
H       4.086481333     4.007800683     4.278712224
C       2.130283583     6.347265768     5.636680315
C      -1.056203671    -4.139326715     4.205500092
C      -2.316755672    -4.662971333     4.377397535
S       0.047383512    -4.791438393     5.396671992
C      -2.415583580    -5.594357992     5.452402396
H      -3.159814628    -4.409218881     3.746284127
C      -1.206440573    -5.765443100     6.089221286
H       1.895869637    -6.975351964    -6.737518507
N       4.557927366    -5.980143893    -6.393978992
H       5.227605298    -5.231309211    -6.509422280
H       4.460403658    -6.501857375    -7.254424307
H       1.912194315     7.193846217     6.272129801
N       4.547882985     6.097173126     6.047881010
H       4.440999698     6.643478743     6.891760063
H       5.187297849     5.329374198     6.203242570
H      -1.003872459     6.522070409    -7.303102102
N      -3.560244730     6.518762205    -6.011418584
H      -3.600562472     6.918812925    -6.939071575
H      -4.415024490     6.019398788    -5.805068260
H      -0.988827405    -6.401765570     6.935266579
N      -3.621997001    -6.183871615     5.830987095
H      -4.258504233    -6.339714356     5.060868984
H      -3.514108987    -7.028567400     6.375837738
101
1c’’’
Fe      0.461229160     0.066151579    -0.185084023
N       0.144786739    -1.331866557     1.212682832
N      -1.443974225     0.062759420    -0.184860208
N       0.140594432     1.463431817    -1.582970186
N       0.778198181     1.466278155     1.210498897
N       2.366423039     0.069469296    -0.185474124
N       0.781351633    -1.333072483    -1.581170333
C       1.055125742    -2.041955282     1.892539589
C       0.718075850    -2.984505156     2.846982562
C      -0.636251327    -3.239688196     3.146223780
C      -1.585180501    -2.502124734     2.408011853
C      -1.169968405    -1.573135063     1.470053031
C       1.048232029     2.176959495    -2.262889968
C       0.707449241     3.118162978    -3.217347890
C      -0.647867608     3.368237204    -3.516850755
C      -1.593967372     2.626930067    -2.778759433
C      -1.174847646     1.699917376    -1.840658743
C      -2.093070630    -0.765771110     0.653420603
C      -3.484379944    -0.790869361     0.679482697
C      -4.179431807     0.058099716    -0.185629658
C      -3.484683734     0.908133871    -1.048939179
C      -2.095237791     0.889817350    -1.024318363
C      -0.131888430     2.177566440     1.889411490
C       0.205512671     3.121283753     2.842593254
C       1.559932848     3.376428264     3.141403462
C       2.508603567     2.637644694     2.404084607
C       2.093048198     1.707547365     1.467381802
C      -0.126505213    -2.047522824    -2.259833514
C       0.213956803    -2.989774882    -3.213374807
C       1.569167641    -3.239964786    -3.513251593
C       2.515509885    -2.497771854    -2.776372150
C       2.096706141    -1.569749905    -1.839129923
C       3.015830849     0.898961209     0.651608203
C       4.407150529     0.923922826     0.677296317
C       5.101887796     0.073798278    -0.186934997
C       4.406816523    -0.777211287    -1.049021429
C       3.017379073    -0.758697652    -1.024070581
H       2.092049450    -1.831661857     1.662235196
H       1.512339968    -3.504158783     3.368304791
H      -2.641793634    -2.687737508     2.537575485
H       2.085990996     1.970721293    -2.032664570
H       1.499792229     3.640836800    -3.738583239
H      -2.651598001     2.807250339    -2.907908681
H      -4.019356865    -1.448392352     1.349685224
H      -4.034504198     1.559402332    -1.714824895
H      -1.168884200     1.967307020     1.659405627
H      -0.588549261     3.641859826     3.363295282
H       3.565267654     2.823156056     2.533327589
H      -1.164182571    -1.841177977    -2.029344703
H      -0.578540319    -3.513152171    -3.733667193
H       3.573103138    -2.678143885    -2.905781669
H       4.942362918     1.582215108     1.346554098
H       4.956377774    -1.429384471    -1.714235762
C       6.598011361     0.036158469    -0.229532114
O       7.155281423     0.889809243     0.640629236
H       8.120839694     0.825993059     0.572008266
O       7.228896217    -0.683839228    -0.966790403
C      -5.675568490     0.095500308    -0.227899887
O      -6.232518294    -0.757299655     0.643302682
H      -7.198101172    -0.693695682     0.574827537
O      -6.306728200     0.814611923    -0.965789125
C      -1.055211421     4.346367816    -4.500432135
C      -2.246551325     4.417352705    -5.220065883
S      -0.008676857     5.708216395    -4.910887352
C      -2.308190913     5.570838976    -6.064512097
C      -1.190069238     6.344367305    -5.997849898
C       1.976217513    -4.219068640    -4.496001906
C       3.167287562    -4.290697215    -5.216027790
S       0.929597648    -5.581371719    -4.904729359
C       3.228673145    -5.445018892    -6.059343888
C       2.110618676    -6.218541030    -5.991505434
C       1.964251673     4.357094842     4.123807207
C       3.155154825     4.432307756     4.843707538
S       0.913697180     5.716299842     4.532347797
C       3.213203210     5.586887015     5.686857057
C       2.092874194     6.357140902     5.618949016
C      -1.040181630    -4.219282666     4.129822412
C      -2.231010057    -4.294046642     4.849886359
S       0.010840245    -5.577750242     4.539866230
C      -2.288642747    -5.447661074     5.694394657
C      -1.168049597    -6.217604440     5.627346899
H       1.908489265    -7.136247448    -6.525372899
H       1.888100697     7.274364498     6.152631692
H      -0.988083970     7.261551213    -6.532669776
H      -0.962946184    -7.134103592     6.162150372
H       4.078724410    -5.666624284    -6.693622887
H      -3.137936203    -5.671460117     6.328921469
H       4.062596194     5.811126598     6.321096103
H      -3.158471586     5.791881587    -6.698679281
N       4.204191437     3.530171314     4.773964602
H       4.864540642     3.603425792     5.535478032
H       3.947208178     2.566976327     4.606970218
N       4.213620851    -3.385611801    -5.146381820
H       3.954190184    -2.423187772    -4.978832287
H       4.874392556    -3.456945042    -5.907697046
N      -3.280280517    -3.392303940     4.779178532
H      -3.023631201    -2.429261985     4.610808473
H      -3.940592103    -3.464757820     5.540799755
N      -3.292901081     3.512389780    -5.149059372
H      -3.953946594     3.582955042    -5.910207304
H      -3.033408020     2.550133786    -4.980652657
117
1c’’’’
Fe      0.349928157     0.094880217    -0.112782193
N       0.028210960    -1.322423946     1.265136967
N      -1.554050027     0.099279436    -0.112022958
N       0.034830956     1.511732657    -1.492113762
N       0.669589607     1.473717318     1.303888508
N       2.255719849     0.093454941    -0.110922242
N       0.669051513    -1.284230094    -1.529663726
C       0.933963747    -2.053233852     1.930694308
C       0.593242539    -3.007570138     2.870653436
C      -0.763621720    -3.257628727     3.174032640
C      -1.707684808    -2.500640752     2.445476160
C      -1.287478919    -1.559825356     1.522116511
C       0.939113540     2.240095845    -2.164906362
C       0.599973753     3.193522713    -3.103596947
C      -0.759921093     3.451192024    -3.412104143
C      -1.702645591     2.694911913    -2.670768547
C      -1.280817753     1.758095430    -1.747673565
C      -2.206931991    -0.736397764     0.717376685
C      -3.597950861    -0.753363492     0.747566118
C      -4.290732718     0.111081823    -0.104503909
C      -3.592595894     0.967722776    -0.958390143
C      -2.202841658     0.941948946    -0.938617267
C      -0.233414752     2.146545321     2.034029022
C       0.107206242     3.084411453     2.987617004
C       1.467577111     3.391872296     3.243654025
C       2.408854430     2.650785984     2.485442930
C       1.985947547     1.728595251     1.548102165
C      -0.233358839    -1.954650393    -2.262811798
C       0.108101295    -2.892768858    -3.215946428
C       1.468573753    -3.203331880    -3.468228699
C       2.409266808    -2.464025134    -2.707618283
C       1.985340268    -1.541315701    -1.771392531
C       2.906476236     0.920363273     0.728792551
C       4.297940677     0.945395710     0.751539509
C       4.991995110     0.091909599    -0.110037873
C       4.295454539    -0.759240916    -0.970916318
C       2.905906137    -0.734703958    -0.951184972
H       1.971899813    -1.847513392     1.699717685
H       1.385383635    -3.541424749     3.381093871
H      -2.765812165    -2.686221844     2.562996491
H       1.977877743     2.032469696    -1.938131020
H       1.396995862     3.722769111    -3.611670574
H      -2.760877482     2.882351481    -2.777788906
H      -4.134772870    -1.416019614     1.411230946
H      -4.140253997     1.631180553    -1.613962196
H      -1.272600879     1.920546964     1.827714936
H      -0.688900993     3.592476057     3.518237532
H       3.467046062     2.757591371     2.672825956
H      -1.272631027    -1.726381909    -2.059273998
H      -0.687576552    -3.398878417    -3.749087613
H       3.468038756    -2.572256632    -2.891188205
H       4.833990596     1.606495743     1.417324692
H       4.844116084    -1.416216023    -1.632113492
C       6.486985537     0.049872998    -0.149667475
O       7.046949429     0.910547115     0.713189946
H       8.012121772     0.840920312     0.645738717
O       7.119274935    -0.678727508    -0.877975004
C      -5.785630099     0.158272663    -0.141473688
O      -6.346711137    -0.701867634     0.721071057
H      -7.311804368    -0.629741357     0.655075891
O      -6.416561153     0.889895366    -0.867866015
C      -1.161646696     4.426397667    -4.376430749
C      -2.384965318     4.589064418    -5.029560363
S      -0.035669438     5.722510318    -4.875491673
C      -2.433291231     5.731159984    -5.883551061
C      -1.248022598     6.437080846    -5.906009395
C       1.873163807    -4.167730418    -4.442189622
C       3.096313516    -4.822508085    -4.599572771
S       0.752454017    -4.664504084    -5.743729160
C       3.148641490    -5.676053745    -5.741819042
C       1.966544751    -5.696623498    -6.453067448
C       1.871398171     4.355073549     4.219145254
C       3.095164032     5.007742948     4.380080971
S       0.748021163     4.853184790     5.517834152
C       3.145898225     5.860641762     5.522866416
C       1.961946482     5.882781161     6.231030935
C      -1.170092745    -4.242706033     4.142727779
C      -2.372601902    -4.339059032     4.834273780
S      -0.102934854    -5.588033848     4.577083004
C      -2.480849688    -5.531962284     5.619929846
C      -1.355906332    -6.310565476     5.579651205
N       1.751755855     6.560479626     7.395664085
H       0.815389480     6.868551674     7.610844578
H       2.474756445     7.240760581     7.595135794
N       1.758351023    -6.374698367    -7.617878613
H       2.480909940    -7.056174787    -7.814913619
H       0.822119836    -6.681836840    -7.834992137
N      -1.035490516     7.600726339    -6.584661966
H      -1.757952171     7.800994565    -7.265278420
H      -0.098653170     7.814023225    -6.892597645
N      -1.201030959    -7.510570736     6.286425946
H      -0.523368168    -8.140970813     5.875965359
H      -0.968356190    -7.369665980     7.264478886
N      -3.530048466     6.137428325    -6.695358747
H      -3.772224076     5.455638685    -7.407153369
H      -4.362996215     6.355938559    -6.159360444
N      -3.486375751     3.766964145    -4.905023460
H      -3.300129002     2.782667809    -4.774902764
H      -4.193156097     3.923857726    -5.611765065
N       4.243623711     6.671818934     5.927791069
H       5.076777083     6.135428193     6.144552637
H       4.484843988     7.384052403     5.246121426
N       4.195009418     4.883721416     3.555629199
H       4.901971145     5.590473302     3.711721045
H       4.006493800     4.754981830     2.571559737
N       4.194162523    -4.700047002    -3.772385814
H       4.900605862    -5.407749629    -3.926421245
H       4.003698739    -4.570084577    -2.788875655
N       4.246107278    -6.489218030    -6.143458669
H       5.080527076    -5.954220560    -6.358817177
H       4.484778513    -7.201107693    -5.460530822
N      -3.624053468    -5.798968276     6.396298322
H      -3.555584420    -6.710056115     6.836813001
H      -4.474887608    -5.771175465     5.842002501
N      -3.429938055    -3.442470707     4.803231070
H      -4.011192460    -3.495321524     5.631853372
H      -3.179800232    -2.483362206     4.605005643
93
1d
Fe      0.357080713     0.084174002    -0.121201584
N       0.041449776    -1.298614686     1.291012394
N      -1.548570329     0.081470577    -0.120951693
N       0.038408239     1.466364014    -1.533578310
N       0.673194564     1.496665638     1.261125889
N       2.262740740     0.086295784    -0.121116172
N       0.675282030    -1.327622376    -1.504146225
C       0.954244156    -1.976206998     1.995225796
C       0.617971308    -2.919681900     2.952822544
C      -0.731646065    -3.196911876     3.224109754
C      -1.684513233    -2.472501870     2.484323371
C      -1.274726664    -1.549573389     1.538479634
C       0.949156202     2.146763728    -2.237795548
C       0.609840145     3.089288398    -3.195284714
C      -0.740654550     3.362683421    -3.466507185
C      -1.691285336     2.635519037    -2.726588206
C      -1.278306193     1.713714142    -1.781130006
C      -2.197766642    -0.745334382     0.718601043
C      -3.588977095    -0.772236672     0.742413086
C      -4.283445545     0.077238400    -0.122425697
C      -3.588571697     0.927529264    -0.985131902
C      -2.199259811     0.907064134    -0.961944849
C      -0.239401575     2.200175716     1.939718483
C       0.097182966     3.158013255     2.882837376
C       1.446902750     3.430306394     3.158606654
C       2.399532820     2.691303538     2.433088164
C       1.989455822     1.745174537     1.510578479
C      -0.235667179    -2.032290982    -2.183810085
C       0.103330364    -2.988899787    -3.127336323
C       1.453718632    -3.258728320    -3.402624356
C       2.404580584    -2.518234312    -2.676349313
C       1.991902812    -1.573701192    -1.753458552
C       2.912232085     0.926199828     0.705101997
C       4.303455572     0.951211955     0.730284783
C       4.997617502     0.087214707    -0.120297722
C       4.302438027    -0.775872315    -0.969949808
C       2.913135502    -0.753922394    -0.947733218
H       1.990529708    -1.753899028     1.774997001
H       1.414856064    -3.440831803     3.468732184
H      -2.740979752    -2.620157790     2.660970423
H       1.986139305     1.927532463    -2.017704926
H       1.405139534     3.612738189    -3.711316674
H      -2.748504054     2.779734431    -2.901900414
H      -4.124419661    -1.431383877     1.410493088
H      -4.138361289     1.580234414    -1.649488661
H      -1.275756363     1.979144053     1.718507096
H      -0.699531782     3.673343785     3.404821357
H       3.456023189     2.868809323     2.579529855
H      -1.272583851    -1.813363243    -1.963129389
H      -0.692176499    -3.505345786    -3.650059999
H       3.461786786    -2.692343609    -2.822114329
H       4.839150407     1.619587640     1.388926137
H       4.851992892    -1.439561062    -1.623532842
C       6.494366871     0.046373055    -0.160690453
O       7.051219307     0.913118784     0.695924630
H       8.016908603     0.847198608     0.630658432
O       7.123658639    -0.687079845    -0.885531766
C      -5.780207515     0.115683931    -0.164644520
O      -6.336741280    -0.741389731     0.701853007
H      -7.302454124    -0.677419075     0.635012846
O      -6.409766359     0.839491867    -0.898888368
C      -1.153180379    -4.179122190     4.212674121
C      -2.397735872    -4.749022379     4.330898162
C      -2.553859691    -5.689055576     5.387966022
H      -3.206325669    -4.515328061     3.647970902
C      -1.438000418    -5.892616131     6.146218646
H      -3.487716401    -6.206721328     5.575352804
H      -1.328851750    -6.551695708     6.996363210
C      -1.165101419     4.343614698    -4.455081606
C      -2.412047719     4.907967368    -4.574781988
C      -2.570911341     5.847874992    -5.631541052
H      -3.220608098     4.670085073    -3.893277586
C      -1.454917451     6.056869297    -6.388117084
H      -3.506852973     6.361372150    -5.819987247
H      -1.347554894     6.716900810    -7.237749986
C       1.868788544     4.419127089     4.140408951
C       3.113847200     4.538090751     4.709065668
C       3.270266310     5.595232299     5.648962518
H       3.922631299     3.855672681     4.474562863
C       2.154158741     6.352817419     5.853646251
H       4.204531417     5.783173500     6.165691679
H       2.045143035     7.202898164     6.512828382
C       1.877768565    -4.246459096    -4.384571167
C       3.124087503    -4.364786141    -4.950605446
C       3.282667350    -5.420974667    -5.891197883
H       3.932375468    -3.682700829    -4.713468095
C       2.167080005    -6.178454375    -6.099086631
H       4.218102775    -5.608338431    -6.406012164
H       2.059583048    -7.027863859    -6.759382786
Se      0.708836977     5.765042407     4.819040149
Se      0.719441662    -5.591883771    -5.067055558
Se     -0.006454903     5.027009263    -5.799785590
Se      0.006643427    -4.856593072     5.559323497
105
1e
Fe      0.000010692     0.001014032     0.005217295
N      -0.316026804    -1.391256655     1.408083977
N      -1.905899905    -0.000796731     0.005568210
N      -0.317974727     1.392756137    -1.398124005
N       0.316571212     1.404476200     1.396728861
N       1.905925713     0.002739475     0.004932811
N       0.317471180    -1.402119377    -1.386868876
C       0.594753875    -2.077472185     2.106412262
C       0.257746202    -3.028017450     3.056527280
C      -1.093338825    -3.305584110     3.325865906
C      -2.044318751    -2.573231291     2.590649122
C      -1.632821161    -1.642736593     1.654300982
C       0.591174806     2.080533480    -2.097088694
C       0.251762708     3.029548212    -3.047903967
C      -1.100003880     3.304175488    -3.317337871
C      -2.049194077     2.570725950    -2.580923655
C      -1.635119018     1.641704644    -1.644355727
C      -2.555528372    -0.832566869     0.839914801
C      -3.946772078    -0.858633746     0.863872035
C      -4.640906427    -0.003227210     0.004731656
C      -3.945656906     0.851971956    -0.852689187
C      -2.556340532     0.830491997    -0.830025987
C      -0.593941736     2.102541071     2.083565930
C      -0.256560378     3.053914732     3.032711120
C       1.094637457     3.324869148     3.308229070
C       2.045303698     2.589633446     2.575473378
C       1.633459222     1.652112226     1.646324911
C      -0.591913426    -2.101810955    -2.073592575
C      -0.252845923    -3.052647644    -3.022706263
C       1.098816497    -3.321344610    -3.298580153
C       2.048264365    -2.584110868    -2.566279681
C       1.634520534    -1.647586692    -1.637069591
C       2.555873067     0.838032005     0.835503183
C       3.947129966     0.863312604     0.859690058
C       4.640929626     0.004523296     0.003660198
C       3.945347649    -0.853794807    -0.850368501
C       2.556043118    -0.832421980    -0.827044079
H       1.631673280    -1.855305961     1.888822214
H       1.055764957    -3.548056943     3.571281848
H      -3.101868845    -2.723263074     2.756397134
H       1.628659240     1.860764159    -1.879725652
H       1.048653778     3.550442781    -3.563542801
H      -3.107420469     2.718344096    -2.744839539
H      -4.482945252    -1.521386850     1.527782449
H      -4.495595022     1.509041590    -1.512609419
H      -1.630955870     1.883814345     1.862957212
H      -1.054436939     3.568579070     3.553056466
H       3.102908583     2.756166895     2.724155002
H      -1.629317431    -1.885034517    -1.852871798
H      -1.049940568    -3.568898111    -3.542682302
H       3.106450435    -2.747327598    -2.714940968
H       4.483576386     1.528012619     1.521429745
H       4.495019176    -1.513334699    -1.508042689
C       6.137607134    -0.035577564    -0.038165078
C      -6.137599672     0.036544724    -0.036829672
O       6.694960171     0.827114544     0.822258264
H       7.660607820     0.761784178     0.755807476
O      -6.694610067    -0.824660739     0.825302975
H      -7.660284334    -0.759530312     0.759043405
O      -6.766914883     0.764705316    -0.767007681
O       6.766634789    -0.765170971    -0.767159476
C      -1.523086826     4.289821395    -4.298671069
C      -2.805653399     4.745406040    -4.516403979
C      -1.628136472     5.997122068    -6.126752651
C      -2.861143254     5.708137442    -5.547756689
H      -3.664345529     4.410240892    -3.950513620
C      -1.684823342     6.965638652    -7.166960205
C      -2.965603195     7.399735152    -7.359314850
H      -0.837072400     7.321564089    -7.737420115
H      -3.310078348     8.130232590    -8.077596868
C      -1.514230183    -4.293459827     4.305919691
C      -2.794510715    -4.758232094     4.517394276
C      -1.616065230    -6.000319409     6.134513405
C      -2.848213280    -5.720683757     5.549134878
H      -3.652520392    -4.430084767     3.946365908
C      -1.670961714    -6.968509174     7.175139538
C      -2.949479647    -7.411830925     7.361322813
H      -0.823542736    -7.317874824     7.750128835
H      -3.292255184    -8.144337861     8.078369043
C       1.515860033     4.306648500     4.294251799
C       2.797153299     4.522938317     4.754056442
C       1.617660615     6.136301653     6.000024869
C       2.850822478     5.555239308     5.715895921
H       3.656098853     3.955179878     4.422699126
C       1.672512680     7.177501468     6.967590734
C       2.952052385     7.368487343     7.405904088
H       0.824371761     7.749576268     7.319976134
H       3.295051800     8.087061996     8.136806664
C       1.521523298    -4.302757809    -4.284313766
C       2.803889397    -4.520486300    -4.740479834
C       1.625886034    -6.131137889    -5.991347580
C       2.858990032    -5.552006882    -5.703049773
H       3.662726903    -3.954534197    -4.405794046
C       1.682176540    -7.171483453    -6.959738009
C       2.962762275    -7.363821958    -7.394414698
H       0.834293383    -7.742046129    -7.315183746
H       3.306934401    -8.082189544    -8.124970822
S      -0.360062639     5.063914214    -5.390477708
S      -4.129559363     6.648858623    -6.290666878
S      -0.351116434    -5.058335337     5.404014114
S      -4.113454622    -6.670227063     6.286217927
S       4.117046116     6.297314455     6.660225931
S       0.351762182     5.400871543     5.063196491
S       0.358212852    -5.394774998    -5.057678469
S       4.127009390    -6.294984012    -6.644258961
117
1f
Fe      2.977178983     0.493407459    -3.584013973
N       2.654392946    -0.897660100    -2.182515676
N       1.071343415     0.496329750    -3.588323190
N       2.666317335     1.886188801    -4.987004387
N       3.293868793     1.894666431    -2.191292672
N       4.883017875     0.489801888    -3.579386573
N       3.294124243    -0.909481649    -4.975443135
C       3.562210634    -1.586650122    -1.482792189
C       3.221475774    -2.534573293    -0.532114904
C       1.868812230    -2.807696531    -0.262671681
C       0.920845671    -2.073527433    -1.001114461
C       1.336498509    -1.145188274    -1.937612570
C       3.579196937     2.573316378    -5.682044402
C       3.245280858     3.522589443    -6.633849252
C       1.894580376     3.799501362    -6.909697583
C       0.941289311     3.067465304    -6.176027251
C       1.350505650     2.137627568    -5.238301827
C       0.417599620    -0.333346068    -2.754937764
C      -0.973762916    -0.355882431    -2.734575713
C      -1.663598547     0.500473356    -3.596284005
C      -0.964083397     1.353359100    -4.452580799
C       0.425091915     1.328705755    -4.426227415
C       2.383146160     2.593659013    -1.505383372
C       2.719845796     3.543877004    -0.555550654
C       4.071346118     3.813632219    -0.276949895
C       5.022392139     3.075845111    -1.007803970
C       4.610682682     2.139820235    -1.938354682
C       2.384141913    -1.604903777    -5.666015677
C       2.722069869    -2.556552462    -6.614000450
C       4.073926000    -2.831765796    -6.885835871
C       5.024139916    -2.097699179    -6.150220496
C       4.611000771    -1.160166074    -5.221901186
C       5.533111816     1.323167000    -2.746839321
C       6.924352722     1.343997214    -2.718607050
C       7.617949099     0.482704317    -3.572332662
C       6.922196378    -0.373631584    -4.428259619
C       5.532914168    -0.347747786    -4.409296157
H       4.600105208    -1.368113402    -1.699393913
H       4.018409680    -3.054996386    -0.016005104
H      -0.137506892    -2.221740968    -0.839079410
H       4.615511922     2.352076351    -5.460646818
H       4.046048722     4.041023994    -7.146024473
H      -0.116260246     3.218071725    -6.341534355
H      -1.513354808    -1.016716870    -2.071516766
H      -1.510685426     2.011234703    -5.114478525
H       1.346189918     2.376795208    -1.728091479
H       1.920670670     4.059403562    -0.037988994
H       6.080134996     3.237836219    -0.855247166
H       1.346891671    -1.383997217    -5.448714877
H       1.923496270    -3.069085153    -7.135455640
H       6.082309544    -2.262791863    -6.296915456
H       7.460966987     2.007074788    -2.055367214
H       7.471763102    -1.035217387    -5.083974189
C       9.114562206     0.437524325    -3.609364361
C      -3.160035294     0.543746076    -3.641822964
O       9.672160570     1.299280237    -2.748105462
H      10.637775728     1.230573790    -2.811508115
O      -3.721437082    -0.315384822    -2.780416107
H      -4.686757997    -0.247931343    -2.849386847
O      -3.785789402     1.272742350    -4.374251121
O       9.743524350    -0.294947015    -4.335553847
C       1.477907777     4.784009978    -7.892390719
C       0.193204764     5.219892810    -8.144310820
C       1.393592496     6.504080924    -9.704382487
C       0.146228351     6.189522540    -9.165872604
H      -0.675732582     4.863163437    -7.607962150
C       1.313999677     7.480563530   -10.727866931
C       0.006653271     7.902270986   -10.957744420
S       2.655557665     5.590241364    -8.944746277
S      -1.159589954     7.100790723    -9.914391225
C      -0.108889962     8.885016352   -11.979656361
S       2.430267576     8.301729133   -11.781223427
C       1.111843173     9.193670653   -12.508237027
H      -1.036226549     9.337828420   -12.305592055
H       1.331150263     9.901703143   -13.294645160
C       1.444961723    -3.790549250     0.718619606
C       0.158637322    -4.226771963     0.961427837
S       2.614939970    -4.593856461     1.781600899
C       0.104456932    -5.194564145     1.984409287
H      -0.706312278    -3.871859366     0.417463647
C       1.347818239    -5.507213724     2.533196379
S      -1.206429413    -6.105514494     2.724367022
C       1.260989372    -6.481763934     3.557959330
C      -0.047782876    -6.904102963     3.778343217
S       2.369572521    -7.299930954     4.621777856
C      -0.170624313    -7.884966627     4.801211883
C       1.046146018    -8.191617728     5.339995473
H      -1.100145774    -8.337888923     5.120706316
H       1.259795326    -8.897963307     6.129474368
C       4.494648816    -3.814356314    -7.868701095
C       5.780897985    -4.065142886    -8.300630614
S       3.320497466    -4.868275770    -8.677968995
C       5.831787634    -5.087035929    -9.269725960
H       6.648219482    -3.527739639    -7.941553768
C       4.585930233    -5.627026324    -9.587724155
S       7.141061531    -5.834549410   -10.176836873
C       4.669485034    -6.650931833   -10.563446545
C       5.978314263    -6.879572742   -10.981211789
S       3.556797469    -7.706068376   -11.387251525
C       6.097889209    -7.901930461   -11.963014954
C       4.878662566    -8.432067279   -12.274935444
H       7.026912822    -8.227092392   -12.412915755
H       4.662326356    -9.219123654   -12.983162618
C       4.491104625     4.794391863     0.708184046
C       5.775896678     5.038418964     1.148247098
S       3.317493407     5.854882251     1.509584452
C       5.826083316     6.060322231     2.117368664
H       6.642586550     4.496141217     0.795007183
C       4.581121806     6.607016369     2.427309792
S       7.133501706     6.800943994     3.032790253
C       4.663901606     7.630590243     3.403443988
C       5.971225511     7.852295067     3.829570280
S       3.551595657     8.691621185     4.220117072
C       6.089954197     8.874048836     4.812094084
C       4.871583112     9.410652041     5.116210458
H       7.017795046     9.194294183     5.267922267
H       4.654893570    10.198895731     5.823008108
73
1g
Fe      0.351256578     0.037055547    -0.119534191
N       0.029169664    -1.360835242     1.280877560
N      -1.556586162     0.030840112    -0.131295129
N       0.038424172     1.433169400    -1.524371325
N       0.657888076     1.440705482     1.278812145
N       2.259108880     0.041463374    -0.108198229
N       0.679551426    -1.364786005    -1.514913430
C       0.954469041    -2.036213100     1.968890631
C       0.626102793    -2.992703783     2.924076146
C      -0.719554461    -3.230507114     3.146213948
C      -1.703268718    -2.547106310     2.449542485
C      -1.289761562    -1.608164731     1.513852816
C       0.967662899     2.115466357    -2.200217738
C       0.644678791     3.068937348    -3.160246886
C      -0.699715444     3.295779292    -3.401219687
C      -1.687391968     2.604867886    -2.717758498
C      -1.278864930     1.670394817    -1.775461835
C      -2.209871999    -0.801849545     0.696354962
C      -3.600913174    -0.833115012     0.712701452
C      -4.290898705     0.020495539    -0.151052707
C      -3.592880380     0.877755888    -1.003675568
C      -2.204030142     0.858883963    -0.969596905
C      -0.274845531     2.121147868     1.951599289
C       0.042938702     3.079438261     2.908554822
C       1.386069496     3.313103887     3.149629194
C       2.377367614     2.624602307     2.468851701
C       1.974159453     1.684945232     1.529380045
C      -0.242222050    -2.048452789    -2.199544879
C       0.091369401    -3.005352018    -3.152520571
C       1.438314744    -3.234522442    -3.376350232
C       2.418390521    -2.542673827    -2.682980888
C       1.999546676    -1.604389454    -1.749074461
C       2.903210186     0.875001764     0.725757736
C       4.293951782     0.903640490     0.760204134
C       4.993457856     0.045975296    -0.091798538
C       4.304934013    -0.812715288    -0.950678338
C       2.915770233    -0.790916172    -0.934962770
H       1.987492030    -1.805007127     1.749236813
H       1.392119748    -3.526067159     3.467815951
H      -2.749275108    -2.744066654     2.634239343
H       1.999371254     1.892433584    -1.966367726
H       1.413780760     3.608049885    -3.693871141
H      -2.732660377     2.792235004    -2.916446590
H      -4.139186515    -1.497599398     1.373228186
H      -4.139631796     1.533358426    -1.667754895
H      -1.305326569     1.892518199     1.717770936
H      -0.729033470     3.616834544     3.439745624
H       3.421300867     2.818276884     2.668332040
H      -1.276515378    -1.823860399    -1.978962831
H      -0.671798001    -3.545433716    -3.693630556
H       3.465757409    -2.732110806    -2.868022203
H       4.824740758     1.569059038     1.425804084
H       4.859127900    -1.471787827    -1.605111135
C       6.493297828     0.006556818    -0.124405204
O       7.039465858     0.870108721     0.738555045
H       8.006382951     0.810341595     0.683574290
O       7.121285650    -0.725146139    -0.850107220
C      -5.790258812     0.056269730    -0.203952420
O      -6.346018285    -0.805153595     0.654993588
H      -7.312226016    -0.748192119     0.586323611
O      -6.410113128     0.782717206    -0.941816625
N      -1.098999301     4.304545327    -4.417459324
N      -1.124766791    -4.243309978     4.156093160
N       1.780209132     4.326642085     4.163153300
N       1.848773633    -4.246917268    -4.384507052
O       0.961111982    -4.837182603    -4.978033992
O       3.045676020    -4.419649001    -4.550898538
O      -2.320724613    -4.424697373     4.320149409
O      -0.234068616    -4.825413046     4.753089328
O       2.974271483     4.502125857     4.346250667
O       0.882987333     4.915031519     4.744010473
O      -2.293960279     4.473123141    -4.601166647
O      -0.204858819     4.896228874    -4.999733962
73
1h
Fe      0.352802031     0.056850198    -0.130969247
N       0.031449461    -1.345935511     1.266808236
N      -1.550931078     0.050420263    -0.137884610
N       0.033365134     1.457703093    -1.531467369
N       0.664196101     1.456955604     1.271797012
N       2.256527675     0.062637080    -0.123759548
N       0.682199191    -1.341292383    -1.531840084
C       0.937687482    -2.042640603     1.969318926
C       0.605602272    -2.991397086     2.914397823
C      -0.755030930    -3.264703742     3.176629196
C      -1.709307567    -2.530817516     2.437537999
C      -1.285094304    -1.599388100     1.510492605
C       0.939899141     2.161361632    -2.226700660
C       0.608070561     3.107984419    -3.174032936
C      -0.752514465     3.370919307    -3.447449809
C      -1.707084530     2.630487556    -2.715296840
C      -1.282863033     1.702113974    -1.785325746
C      -2.203461478    -0.785747280     0.691909058
C      -3.594638979    -0.814356447     0.710012063
C      -4.289024025     0.041131365    -0.149257893
C      -3.591251340     0.899919247    -1.001456516
C      -2.202019168     0.882847266    -0.973939132
C      -0.246935713     2.153799287     1.967815935
C       0.078513148     3.101314315     2.916464111
C       1.437291294     3.372340931     3.190454718
C       2.396720254     2.639385719     2.457146121
C       1.978994836     1.709358828     1.525765273
C      -0.219431969    -2.041986773    -2.236342586
C       0.119082608    -2.986821873    -3.183111876
C       1.481497075    -3.251669530    -3.445047879
C       2.430879363    -2.513363235    -2.704138535
C       2.000176148    -1.586424163    -1.775685196
C       2.903128041     0.896788720     0.712659705
C       4.294128712     0.924269564     0.741886671
C       4.994634069     0.069701720    -0.113317594
C       4.302968353    -0.787190548    -0.972380287
C       2.913564490    -0.769034880    -0.955918441
H       1.975800219    -1.819479796     1.754809594
H       1.386534881    -3.519694304     3.448256810
H      -2.765915434    -2.702131070     2.600971258
H       1.977950161     1.946428445    -2.003619325
H       1.389216306     3.642612311    -3.701247612
H      -2.763935650     2.793372587    -2.885969185
H      -4.130591841    -1.480444848     1.370814000
H      -4.139105408     1.557705880    -1.662429293
H      -1.283513313     1.932518260     1.744111240
H      -0.706183222     3.630339580     3.444078109
H       3.452183839     2.809744505     2.628878429
H      -1.259025172    -1.825470235    -2.022191259
H      -0.658306708    -3.518610205    -3.718652044
H       3.488890121    -2.677037884    -2.866605813
H       4.825258235     1.588738033     1.408197014
H       4.855619143    -1.444406738    -1.629918370
C       6.489649944     0.032876637    -0.148377546
O       7.043995826     0.895659064     0.716090335
H       8.009597279     0.829710248     0.651195032
O       7.126742261    -0.693449303    -0.874825071
C      -5.783746705     0.076669954    -0.196267223
O      -6.344249299    -0.787180202     0.663145118
H      -7.309352108    -0.721939706     0.590589070
O      -6.415645888     0.802990705    -0.927238550
N      -1.128053659     4.282859339    -4.367622695
H      -0.445570954     4.824939136    -4.870648453
H      -2.099587776     4.481911753    -4.539233662
N      -1.131066117    -4.188257583     4.085171016
H      -2.102441776    -4.350374349     4.292916986
H      -0.448866347    -4.683314339     4.634948844
N       1.807116957     4.282872462     4.114610419
H       1.121313280     4.830834345     4.606679563
H       2.776993553     4.499416036     4.274197872
N       1.863418215    -4.171833642    -4.354638517
H       2.835758322    -4.325616450    -4.564272555
H       1.184384001    -4.667895047    -4.907459199
93
2b
Fe      0.000000043     0.000016794     0.002471035
N      -0.317061372    -1.397019675     1.402406615
N      -1.905048459    -0.000749727     0.002579603
N      -0.317310198     1.397042372    -1.397778971
N       0.317125337     1.400116267     1.399327190
N       1.905048586     0.000775474     0.002497581
N       0.317246413    -1.400071911    -1.394732233
C       0.611800477    -2.069590895     2.076895196
C       0.299705741    -3.037002795     3.045746485
C      -1.058701044    -3.286440405     3.294579134
C      -2.025616941    -2.586246770     2.592476255
C      -1.634580003    -1.641514484     1.646428117
C       0.610954725     2.070279799    -2.072493813
C       0.297849971     3.037267103    -3.041463949
C      -1.060813387     3.285680030    -3.290260148
C      -2.027076687     2.584823617    -2.587957155
C      -1.634838210     1.640659101    -1.641933889
C      -2.553729878    -0.833993261     0.836996336
C      -3.946248002    -0.858809571     0.861223143
C      -4.638553557    -0.001465381     0.002006381
C      -3.944224857     0.854879917    -0.855556544
C      -2.553604569     0.832910575    -0.832878639
C      -0.611706162     2.074392966     2.072152673
C      -0.299567294     3.043517543     3.039276696
C       1.058851097     3.292850603     3.288151049
C       2.025735212     2.590967036     2.587693689
C       1.634655337     1.644639530     1.643259113
C      -0.611048971    -2.074995413    -2.067718528
C      -0.297988522    -3.043687843    -3.034998224
C       1.060663201    -3.292009788    -3.283948398
C       2.026958405    -2.589483064    -2.583360262
C       1.634763030    -1.643731292    -1.638905783
C       2.553768450     0.835497939     0.835404851
C       3.946287828     0.860350874     0.859529326
C       4.638553403     0.001439275     0.001847274
C       3.944185317    -0.856442556    -0.854146456
C       2.553566188    -0.834386032    -0.831490067
H       1.640770953    -1.834911148     1.842597198
H      -1.353883483    -4.022891780     4.032045831
H      -3.076236607    -2.770535723     2.776274708
H       1.640160992     1.836489652    -1.838330109
H      -1.356563760     4.021789456    -4.027845159
H      -3.078159637     2.767480211    -2.770951111
H      -4.481369796    -1.522080908     1.525440564
H      -4.492497017     1.513283422    -1.515475850
H      -1.640687438     1.839722348     1.837892548
H       1.354067843     4.030558965     4.024346673
H       3.076363276     2.775179464     2.771520331
H      -1.640244406    -1.841202933    -1.833509977
H       1.356379183    -4.029371301    -4.020295430
H       3.078032925    -2.772069326    -2.766473208
H       4.481440913     1.524843187     1.522500122
H       4.492426742    -1.516091892    -1.512845961
C      -6.135256264     0.038976560    -0.039299800
C       6.135253935    -0.039123728    -0.039408551
O      -6.765088586     0.767205969    -0.769097476
O       6.765052655    -0.768520890    -0.768068316
O      -6.693187533    -0.822186005     0.822677854
H      -7.658716171    -0.755986079     0.755684834
O       6.693225369     0.823256567     0.821324949
H       7.658750779     0.756848802     0.754491513
C       1.344664930    -3.740629038     3.751243772
C       1.330344972    -4.708771843     4.720836766
C       2.692765369    -5.006026455     5.019706856
H       0.454078282    -5.154585432     5.166839641
C       3.442216046    -4.202488862     4.214749639
H       3.064791298    -5.721872342     5.737159425
H       4.502571800    -4.064855908     4.077270363
C       1.342151338     3.741572476    -3.747317594
C       1.326889487     4.709368040    -4.717232556
C       2.689028520     5.007604282    -5.016456210
H       0.450195081     5.154315091    -5.163254804
C       3.439262348     4.204932004    -4.211378722
H       3.060347236     5.723480670    -5.734245934
H       4.499750550     4.068120714    -4.074104338
C      -1.342321728    -3.749713481    -3.739083877
C      -1.327103518    -4.719334294    -4.707174823
C      -2.689256003    -5.018640590    -5.005266859
H      -0.450429115    -5.164803701    -5.152714880
C      -3.439453190    -4.214723063    -4.201398598
H      -3.060607242    -5.736012169    -5.721545364
H      -4.499934973    -4.078044830    -4.063942151
C      -1.344494736     3.748885488     3.743079816
C      -1.330131221     4.718877942     4.710821759
C      -2.692538394     5.017216267     5.008670442
H      -0.453844646     5.165222089     5.156254414
C      -3.442025140     4.212416644     4.205008666
H      -3.064532070     5.734577093     5.724625016
H      -4.502387091     4.074917646     4.067443230
O       2.639871726     3.428765996    -3.433537174
O       2.642079119    -3.426704650     3.437314648
O      -2.641923171     3.434841390     3.429329020
O      -2.640027605    -3.436789582    -3.425360704
93
2c
Fe     -0.000009962     0.000254413     0.001880680
N      -0.318725432    -1.415557769     1.382870286
N      -1.905783984    -0.000067720     0.001771733
N      -0.318006523     1.416552813    -1.379253064
N       0.318585839     1.380866880     1.418181223
N       1.905764727     0.000937100     0.001606186
N       0.318118544    -1.381041191    -1.414178336
C       0.608946481    -2.098686624     2.048260095
C       0.306157561    -3.085369221     3.000341678
C      -1.054632523    -3.330456719     3.245816153
C      -2.024277974    -2.612126621     2.564373817
C      -1.635645861    -1.658433756     1.628107113
C       0.609458418     2.100412340    -2.044260526
C       0.306266521     3.087025736    -2.996307718
C      -1.054618632     3.331312314    -3.242355810
C      -2.024029748     2.612326787    -2.561320507
C      -1.634800898     1.658944724    -1.625066381
C      -2.554982504    -0.841169607     0.827760675
C      -3.947304853    -0.866051446     0.851668118
C      -4.639384497    -0.000087491     0.000924881
C      -3.944672562     0.864484028    -0.848078434
C      -2.554284149     0.841779743    -0.825440402
C      -0.609105806     2.045001035     2.102491334
C      -0.306378468     2.996788359     3.089488469
C       1.054400542     3.243397712     3.333493694
C       2.024068626     2.563159816     2.614057096
C       1.635505407     1.626967255     1.660252496
C      -0.609315498    -2.047095063    -2.097067887
C      -0.306055348    -2.999003236    -3.083786494
C       1.054847353    -3.243724501    -3.329307029
C       2.024230888    -2.561697932    -2.611222685
C       1.634927577    -1.625745728    -1.657576812
C       2.554876298     0.827492065     0.842225125
C       3.947198896     0.852744491     0.865925189
C       4.639366341     0.002830839    -0.000776732
C       3.944742688    -0.846706812    -0.864899294
C       2.554354080    -0.825446916    -0.840980527
H       1.634910866    -1.841782355     1.817891782
H      -1.350797475    -4.090657821     3.957724331
H      -3.074326177    -2.799144815     2.749009053
H       1.635546567     1.844166473    -1.813742059
H      -1.350928002     4.091344175    -3.954396638
H      -3.074416613     2.798012863    -2.745591674
H      -4.482389923    -1.536158170     1.509020778
H      -4.492479607     1.529961854    -1.501251890
H      -1.635081679     1.813939210     1.846266434
H       1.350600367     3.955261308     4.093732045
H       3.074091460     2.748623357     2.800404125
H      -1.635399900    -1.817505203    -1.839951169
H       1.351145695    -3.955508883    -4.089581062
H       3.074637756    -2.744980845    -2.797767796
H       4.482201382     1.510557826     1.535645657
H       4.492622189    -1.499171070    -1.531012631
C      -6.136349703     0.041263314    -0.040141891
C       6.136334357    -0.036651553    -0.043528335
O      -6.765241942     0.775890868    -0.764120215
O       6.765305020    -0.759788154    -0.778917830
O      -6.694054431    -0.826449988     0.815012986
H      -7.659645618    -0.759803240     0.749169467
O       6.693946955     0.818755370     0.823997087
H       7.659544386     0.753912085     0.756465974
C       1.351273983    -3.812895155     3.707601792
C       1.228341038    -4.507397298     4.890017513
S       2.998895051    -3.910700994     3.112516081
C       2.439573347    -5.108420219     5.322634333
H       0.299486654    -4.566776098     5.443492057
C       3.480699977    -4.872787519     4.467128378
H       2.536240016    -5.687292623     6.232640851
H       4.504476086    -5.209855991     4.545133216
C       1.351111933     3.815350749    -3.703163699
C       1.228109835     4.509849706    -4.885561349
S       2.998486319     3.914385062    -3.107491596
C       2.439072418     5.111728767    -5.317760822
H       0.299444223     4.568665790    -5.439421626
C       3.480107250     4.876746749    -4.461962355
H       2.535610597     5.690642314    -6.227756228
H       4.503722104     5.214369809    -4.539683558
C      -1.350866966    -3.707007531    -3.811050967
C      -1.227361859    -4.889527527    -4.505250807
S      -2.998795258    -3.112762635    -3.909009823
C      -2.438405940    -5.322932524    -5.106106195
H      -0.298232649    -5.442554884    -4.564557676
C      -3.479986106    -4.467940004    -4.870614194
H      -2.534608848    -6.233159286    -5.684712302
H      -4.503759654    -4.546585929    -5.207543386
C      -1.351489977     3.702672120     3.818320089
C      -1.228983924     4.884585737     4.513751833
S      -2.998647528     3.106276954     3.916834449
C      -2.440131407     5.315839062     5.115908441
H      -0.300551928     5.438785661     4.573072275
C      -3.480826524     4.459821309     4.880175711
H      -2.537054404     6.225342545     5.695528049
H      -4.504491501     4.536883581     5.217797343
93
2d
Fe      0.000004086     0.000042562     0.002679482
N      -0.319169407    -1.418599331     1.379785289
N      -1.905871351    -0.000404222     0.001926412
N      -0.317724910     1.418878991    -1.374944757
N       0.318141494     1.377521189     1.421191707
N       1.905879109     0.000291487     0.003556348
N       0.318765025    -1.377257129    -1.416236423
C       0.608411832    -2.102598132     2.043610357
C       0.308431842    -3.091265837     2.994809686
C      -1.053420887    -3.339055574     3.237003913
C      -2.023637156    -2.620157589     2.556945148
C      -1.636101165    -1.662940541     1.623851597
C       0.610105051     2.103355316    -2.038010715
C       0.310325994     3.091521091    -2.989813899
C      -1.051482437     3.338411972    -3.233542163
C      -2.021900836     2.619110924    -2.554251631
C      -1.634348647     1.662534440    -1.620592823
C      -2.555292592    -0.843895383     0.825424315
C      -3.947629916    -0.869194938     0.848452631
C      -4.639419328    -0.000900592    -0.000124487
C      -3.944551206     0.866232631    -0.846381902
C      -2.554168873     0.843569463    -0.823403292
C      -0.609956268     2.041118520     2.104718117
C      -0.310719783     2.992894689     3.093056838
C       1.050952519     3.235888556     3.341070119
C       2.021697822     2.556042997     2.622686950
C       1.634878999     1.622387369     1.665725987
C      -0.608547392    -2.040533832    -2.101204380
C      -0.308015290    -2.991840462    -3.089615233
C       1.053969406    -3.234887876    -3.336174516
C       2.023857209    -2.555397945    -2.616340718
C       1.635581820    -1.622208454    -1.659603010
C       2.554681265     0.824314985     0.847012168
C       3.946995295     0.848277690     0.872436948
C       4.639425519     0.000075793     0.004282656
C       3.945200353    -0.846689476    -0.862865756
C       2.554795625    -0.824621596    -0.840347615
H       1.633978821    -1.843049015     1.813355030
H      -1.349827599    -4.102534934     3.945245730
H      -3.073552022    -2.809672605     2.740053052
H       1.635614672     1.844556609    -1.806643158
H      -1.347600006     4.101416391    -3.942417362
H      -3.072045513     2.807119532    -2.737808700
H      -4.482826457    -1.541428997     1.503539983
H      -4.492148697     1.533578521    -1.497822303
H      -1.635326630     1.810159747     1.845014602
H       1.346837970     3.944642695     4.104275911
H       3.071472790     2.739793787     2.812363244
H      -1.634257147    -1.809791381    -1.842645115
H       1.350598584    -3.943324885    -4.099387875
H       3.074143700    -2.738382646    -2.804106635
H       4.481692436     1.503825347     1.544618343
H       4.493295255    -1.497770740    -1.530154411
C      -6.136343670     0.040238293    -0.041818874
C       6.136378331    -0.040582255    -0.036746106
O      -6.765049586     0.776261355    -0.764540726
O       6.765640465    -0.762805924    -0.772783317
O      -6.694305155    -0.829506568     0.811105537
H      -7.659875704    -0.762984066     0.744859392
O       6.693685065     0.812723967     0.833047917
H       7.659306997     0.747173765     0.766573772
C       1.355537082    -3.817381270     3.699479800
C       1.225507066    -4.504814421     4.880269831
C       2.406183805    -5.137398370     5.365438101
H       0.286717771    -4.544478031     5.421076640
C       3.510866861    -4.975485755     4.582628951
H       2.426662291    -5.702466409     6.290461558
H       4.504870763    -5.365516367     4.751993677
C       1.357642133     3.818081647    -3.693781742
C       1.228129404     4.505377587    -4.874710031
C       2.408874576     5.138415311    -5.359134437
H       0.289706769     4.544649855    -5.416174183
C       3.513116981     4.977000906    -4.575617485
H       2.429728561     5.703400142    -6.284202185
H       4.507100287     5.367341816    -4.744375647
C      -1.354774533    -3.695995385    -3.816779771
C      -1.224643597    -4.876831507    -4.504098873
C      -2.404933624    -5.361423128    -5.137866681
H      -0.286078691    -5.418094726    -4.542849266
C      -3.509400929    -4.578098109    -4.977036424
H      -2.425283509    -6.286425999    -5.702975001
H      -4.503103205    -4.746979834    -5.368043452
C      -1.358377938     3.697370378     3.818585297
C      -1.228946543     4.878266482     4.505965588
C      -2.410071845     5.363277259     5.137825860
H      -0.290293080     5.419265425     4.546110738
C      -3.514528598     4.580268058     4.975367463
H      -2.431052525     6.288378928     5.702749360
H      -4.508804454     4.749507989     5.364752976
Se     -3.143566580    -3.057683172    -3.944253554
Se     -3.147508765     3.059645504     3.943285784
Se      3.144759689    -3.943107113     3.062023473
Se      3.146368457     3.944500886    -3.055207877
105
2e
Fe      0.044882019    -0.004532368     0.033603716
N      -0.259000425    -1.387675697     1.450232434
N      -1.861225257    -0.007333332     0.049500711
N      -0.285928021     1.378336280    -1.377872536
N       0.370423273     1.414312398     1.409907776
N       1.950620232     0.002807250     0.015611596
N       0.355042546    -1.423872926    -1.345965590
C       0.674169371    -2.046360020     2.127996135
C      -0.976631379    -3.269299672     3.353827926
C      -1.953823056    -2.572542229     2.658694019
C      -1.575846715    -1.636039215     1.702870798
C       0.633729141     2.039264934    -2.071818482
C      -1.040962510     3.259415086    -3.267957684
C      -2.004277139     2.560555238    -2.555734957
C      -1.607310470     1.624355231    -1.607431731
C      -2.502199353    -0.835453763     0.895057977
C      -3.894404601    -0.859610893     0.933162318
C      -4.594759301    -0.006228016     0.076554154
C      -3.908649824     0.845247701    -0.792477737
C      -2.517912090     0.822319151    -0.783909114
C      -0.552107621     2.087080984     2.088288704
C       1.117329602     3.332501661     3.265233316
C       2.083692557     2.622632947     2.568126531
C       1.691046926     1.667778110     1.636734157
C      -0.576425938    -2.115366575    -1.996773841
C       1.081157086    -3.349180184    -3.202210226
C       2.053662587    -2.622486984    -2.535561976
C       1.670377989    -1.663570156    -1.601734191
C       2.604635233     0.852450009     0.829132101
C       3.997315132     0.885433201     0.835863860
C       4.684084435     0.018502569    -0.018067665
C       3.984380263    -0.854871095    -0.854063836
C       2.594164335    -0.839492740    -0.815385411
H       1.697580899    -1.782067941     1.899393672
H      -1.273259959    -4.013170969     4.083856397
H      -3.001683243    -2.762840459     2.852018154
H       1.661694959     1.777668160    -1.861500805
H      -1.351717016     4.003051815    -3.992329912
H      -3.056034923     2.748288097    -2.729440091
H      -4.422918903    -1.518592022     1.606855266
H      -4.463046649     1.500468819    -1.450457212
H      -1.579009533     1.819761180     1.879915066
H       1.425129457     4.089690618     3.976716464
H       3.134381815     2.816411889     2.741477353
H      -1.600313911    -1.859717568    -1.756302890
H       1.375752451    -4.113248455    -3.910471241
H       3.102831005    -2.806304662    -2.728501621
H       4.536430616     1.562013462     1.483236899
H       4.528163000    -1.520624327    -1.510302715
C      -6.092011796     0.035779797     0.050837466
C       6.180626859    -0.014353950    -0.076992232
O      -6.728183186     0.763351718    -0.673958489
O       6.805156985    -0.749519332    -0.804231313
O      -6.641339861    -0.822827727     0.920566948
H      -7.607520287    -0.756079494     0.864179201
O       6.743643257     0.861543205     0.766310675
H       7.708726433     0.799705234     0.689322027
C       1.466446947    -3.711063505     3.778656813
C       2.777904483    -3.800115631     3.367557656
C       2.871452055    -5.028002232     5.376966756
C       3.568338390    -4.543986965     4.273856521
H       3.145220248    -3.369480035     2.445488427
C       3.666669278    -5.778255115     6.287601037
C       4.960451624    -5.854825205     5.856939057
H       3.308787405    -6.233982368     7.201472507
H       5.785840659    -6.357348075     6.341001209
C       1.393707354     3.705799615    -3.735311643
C       2.711133951     3.799389034    -3.344973077
C       2.769771294     5.023553969    -5.357920451
C       3.485165433     4.543658690    -4.264933900
H       3.093945480     3.371799742    -2.427794006
C       3.548689342     5.774125046    -6.282286034
C       4.848813384     5.855131652    -5.872002880
H       3.175428181     6.226993102    -7.191417135
H       5.665131475     6.358885176    -6.369971068
C      -1.328857682    -3.843873210    -3.633787641
C      -1.196066996    -4.574754968    -4.792386879
C      -3.489493404    -4.888313224    -4.347789186
C      -2.418338355    -5.162802988    -5.192748840
H      -0.264778295    -4.663090112    -5.336059664
C      -4.719321350    -5.478801565    -4.751793849
C      -4.561690673    -6.192939225    -5.905240394
H      -5.661039400    -5.382950798    -4.227478869
H      -5.317596830    -6.746186112    -6.444395821
C      -1.319033539     3.781938669     3.719924318
C      -2.636569215     3.863744931     3.327231913
C      -2.700785764     5.123394298     5.318000381
C      -3.413817449     4.621554205     4.233316858
H      -3.017404320     3.417874550     2.417980409
C      -3.483006930     5.886892445     6.228857552
C      -4.783297176     5.955440102     5.816824143
H      -3.111911067     6.357000512     7.130086608
H      -5.601844368     6.464561970     6.305586342
S       5.245008402    -5.022543224     4.343798163
S       1.197906220    -4.556824381     5.311574635
S       5.159177579     5.026615423    -4.361831390
S       1.098722271     4.547738371    -5.265463805
S      -2.990927065    -3.884867504    -3.016896585
S      -2.925492309    -6.167667362    -6.526035323
S      -1.027929331     4.652261601     5.234708582
S      -5.089791651     5.099445601     4.321270158
C      -0.244366832     3.079754598     3.036173040
C      -0.279588729    -3.108080306    -2.945632798
C       0.321757558     3.013403783    -3.037311538
C       0.381357039    -3.020849496     3.099167527
117
2f
Fe      0.044647180     0.005025548     0.064169788
N      -0.256040409    -1.379871344     1.480101042
N      -1.861193951    -0.003545141     0.081451829
N      -0.292074918     1.381493055    -1.352019525
N       0.363006521     1.427152528     1.439339421
N       1.950584073     0.017994737     0.052463900
N       0.364011293    -1.411037585    -1.317102756
C       0.680652332    -2.048181687     2.146519544
C      -0.967080434    -3.271697676     3.376563188
C      -1.945034581    -2.567563735     2.694196671
C      -1.569920570    -1.625655001     1.739513494
C       0.626707182     2.041916821    -2.050636783
C      -1.053866332     3.250793832    -3.250332696
C      -2.013013792     2.555383959    -2.533808642
C      -1.612340992     1.621082312    -1.582241250
C      -2.499338171    -0.827802057     0.933019679
C      -3.891463667    -0.852930116     0.974661734
C      -4.594627954    -0.004951471     0.114821826
C      -3.911454622     0.842793885    -0.760135066
C      -2.520552769     0.821732553    -0.754168233
C      -0.564996081     2.113730317     2.099384741
C       1.098645922     3.343870118     3.300527144
C       2.067403937     2.640122444     2.605339298
C       1.680158973     1.679275358     1.674736520
C      -0.562993061    -2.106133639    -1.969796953
C       1.102796782    -3.310062796    -3.195016570
C       2.070478595    -2.597341319    -2.507684693
C       1.681271166    -1.645296371    -1.569029790
C       2.599191180     0.865027043     0.873181606
C       3.991744478     0.898545471     0.888938206
C       4.684186164     0.035302232     0.035716589
C       3.990239562    -0.835160938    -0.807929002
C       2.599598382    -0.821229490    -0.777263961
H       1.702403048    -1.786942774     1.902866985
H      -2.992452472    -2.757750357     2.890348983
H       1.654385482     1.785315009    -1.827166634
H      -3.065488319     2.742949508    -2.703557017
H      -4.417744921    -1.509243551     1.652685976
H      -4.468018476     1.494103076    -1.420164087
H      -1.589560882     1.873878075     1.845614985
H       1.398069224     4.075925999     4.039772818
H       3.117201432     2.828194358     2.790322262
H      -1.587554385    -1.879854332    -1.703332611
H       1.402750305    -4.034782571    -3.941235376
H       3.120684502    -2.770211702    -2.704968095
H       4.526425590     1.573071450     1.542070773
H       4.538492418    -1.498228071    -1.463157534
C      -6.091969568     0.034706091     0.091622902
C       6.181066341     0.003286218    -0.013822261
O      -6.730628249     0.755930685    -0.637332087
O       6.810660534    -0.729032390    -0.739595053
O      -6.638453623    -0.818399387     0.968568449
H      -7.604827410    -0.753742246     0.913130024
O       6.738366196     0.876505807     0.836104900
H       7.703936691     0.815313919     0.764994897
C      -0.264229804     3.098048037     3.056643450
C      -0.260278312    -3.081841699    -2.935282272
C       0.312227242     3.003631165    -3.026326380
C       0.391992092    -3.024833148     3.114887271
C      -1.301907078    -3.823891399    -3.624600855
C      -1.146663858    -4.986731459    -4.347079475
S      -2.990615814    -3.281734008    -3.613259571
C      -2.366349404    -5.448491565    -4.886618687
H      -0.196724724    -5.491166690    -4.464268340
C      -3.461576915    -4.643162362    -4.580389965
S      -2.808616733    -6.840317159    -5.867247852
C      -4.670537398    -5.132754570    -5.134709335
C      -4.485130992    -6.309438699    -5.855685859
S      -6.341797674    -4.647117549    -5.150403069
C      -5.680579216    -6.828958952    -6.425988180
C      -6.753959831    -6.039134505    -6.128596039
H      -5.745298435    -7.731345743    -7.019997957
H      -7.783245856    -6.183557707    -6.424456688
C      -1.308243811     3.831450833     3.751543762
C      -1.160057794     4.997656512     4.470148938
S      -2.992180194     3.274199176     3.749940128
C      -2.381277270     5.450028348     5.014198280
H      -0.214263983     5.511199328     4.581203136
C      -3.470686494     4.634175811     4.715158758
S      -2.831794747     6.841073512     5.992264962
C      -4.681622729     5.114953149     5.272697319
C      -4.503683252     6.295540601     5.989137366
S      -6.348636813     4.615301584     5.295496856
C      -5.701565802     6.806743723     6.561867076
C      -6.769250565     6.006992122     6.270529146
H      -5.771964998     7.710516216     7.153108886
H      -7.798748155     6.143727438     6.569294924
H      -1.362946251     3.993495774    -3.974823381
C       1.345618344     3.701330253    -3.772058137
C       1.180970671     4.422620289    -4.934353149
S       3.036256829     3.702595029    -3.235799617
C       2.395067364     4.971132616    -5.400358717
H       0.228480899     4.532772552    -5.435562548
C       3.495391529     4.673121915    -4.598871780
S       2.825246126     5.954509015    -6.794028600
C       4.698574646     5.236158808    -5.092897313
C       4.503655655     5.955345115    -6.269155719
S       6.371566749     5.264294482    -4.613490952
C       5.692999375     6.534050611    -6.793351094
C       6.771432733     6.244795417    -6.007423931
H       5.750137390     7.128021282    -7.696271613
H       7.798000004     6.548032267    -6.155852423
H      -1.255386417    -4.023742993     4.100195129
C       1.446131384    -3.740245554     3.813406938
C       1.325740691    -4.450801224     4.987327360
S       3.103693199    -3.789528182     3.185108986
C       2.549142108    -5.028642876     5.390370180
H       0.398660212    -4.532016924     5.539352191
C       3.610950427    -4.764784113     4.527300923
S       3.029974776    -6.016473602     6.764384569
C       4.823802617    -5.359370714     4.956320565
C       4.675499233    -6.067523539     6.145823933
S       6.464663731    -5.439577204     4.381298158
C       5.875516193    -6.679080674     6.604364398
C       6.915024704    -6.425363063     5.756154082
H       5.966898905    -7.270721007     7.506000126
H       7.939061979    -6.758273366     5.847320837
71
3a
Fe      0.713793727    -0.346727068     0.173956698
N       0.377726412    -1.739145674     1.573519774
N      -1.197028257    -0.320160489     0.175271222
N       0.414333332     1.054442940    -1.225314615
N       1.049952157     1.048436302     1.570761787
N       2.624615245    -0.373311568     0.175219948
N       1.013166361    -1.750605996    -1.222621981
C       1.293468596    -2.433890206     2.255221915
C       0.951779630    -3.383580253     3.211880378
C      -0.398072802    -3.617590585     3.467918585
C      -1.357761389    -2.896059652     2.760138084
C      -0.943644350    -1.964297293     1.819412913
C       1.347978061     1.722203192    -1.909687571
C       1.031527947     2.682163071    -2.864732584
C      -0.311648108     2.956767555    -3.115651022
C      -1.290028743     2.263423812    -2.405242362
C      -0.900560859     1.318305555    -1.467250640
C      -1.857417235    -1.142038765     1.009053130
C      -3.250066843    -1.145859784     1.034907120
C      -3.930738045    -0.280164706     0.179262826
C      -3.227553163     0.565657441    -0.678050056
C      -1.835585235     0.521370691    -0.655906672
C       0.134256723     1.744766223     2.250907284
C       0.476003520     2.696021460     3.205988916
C       1.825862705     2.929914955     3.462099186
C       2.785503167     2.206822515     2.755848362
C       2.371331824     1.273631500     1.816565368
C       0.079478398    -2.419853622    -1.905482242
C       0.395874773    -3.381301372    -2.859046813
C       1.739044966    -3.655821744    -3.110087353
C       2.717470409    -2.961020605    -2.401165946
C       2.328052484    -2.014540494    -1.464526383
C       3.285052288     0.449901213     1.007646021
C       4.677702473     0.453755097     1.033429387
C       5.358324901    -0.413370056     0.179195682
C       4.655090900    -1.260588075    -0.676697251
C       3.263124492    -1.216209142    -0.654607923
H       2.328363111    -2.219090341     2.024173599
H       1.725478429    -3.922961135     3.740107211
H      -2.408374837    -3.069816206     2.951153683
H       2.376681149     1.476597825    -1.681789765
H       1.819174497     3.198664326    -3.395197476
H      -2.335712488     2.468776013    -2.592280052
H      -3.791514686    -1.803503920     1.701809401
H      -3.751259282     1.239056781    -1.343357206
H      -0.900644458     1.529989858     2.019866721
H      -0.297656495     3.236644147     3.733001605
H       3.836122685     2.380519610     2.946886604
H      -0.949218110    -2.174239937    -1.677565840
H      -0.391807741    -3.898955657    -3.388333084
H       3.763148798    -3.166333794    -2.588275911
H       5.219183337     1.112516365     1.699201473
H       5.178762353    -1.935124098    -1.340878625
C       2.184786539    -4.672682809    -4.115585248
O       3.344412831    -4.923428397    -4.342741793
O       1.152952489    -5.266752680    -4.728687522
H       1.492919460    -5.913629282    -5.366844549
C       2.298356239     3.931339535     4.470868460
O       3.464097100     4.143509570     4.705871232
O       1.282760410     4.559490968     5.077020690
H       1.639884047     5.194242707     5.717956113
C      -0.757442798     3.972204345    -4.122563937
C      -0.870507848    -4.617505417     4.478211169
O       0.274349972     4.564975149    -4.736991837
H      -0.065648583     5.211040252    -5.375953911
O      -1.917072985     4.223027018    -4.349614435
O      -2.036241856    -4.829681321     4.713243179
O       0.145133404    -5.244214493     5.085778329
H      -0.211956876    -5.878044813     5.727643178
H       6.441196204    -0.428999110     0.180691040
H      -5.013609766    -0.264562519     0.180766378
85
3b
Fe     -5.045977038     2.655172366     0.000000000
N      -5.386573968     1.262138591     1.399902649
N      -6.954009507     2.680868100     0.002317460
N      -5.352234865     4.056671198    -1.399289808
N      -4.705280765     4.050902246     1.397189520
N      -3.137945168     2.629443077     0.002266640
N      -4.739815188     1.251010042    -1.396644150
C      -4.471136578     0.566938267     2.081833727
C      -4.813272668    -0.382946570     3.037991647
C      -6.163439289    -0.616789988     3.293350760
C      -7.122581817     0.105295950     2.585429027
C      -6.708209180     1.037303731     1.645262191
C      -4.418909079     4.724734748    -2.084229058
C      -4.735778899     5.684569159    -3.038956729
C      -6.079364620     5.958822285    -3.288962908
C      -7.057097460     5.265348778    -2.577898137
C      -6.667506087     4.320214429    -1.640097930
C      -7.620955884     1.861913638     0.833916599
C      -9.007062290     1.855923209     0.865846061
C      -9.712265746     2.724572417     0.011676450
C      -8.984883309     3.569929647    -0.848296820
C      -7.601063002     3.521777209    -0.826014210
C      -5.620665561     4.747636099     2.077624260
C      -5.278461588     5.699109044     3.032177947
C      -3.928284076     5.932927157     3.287504188
C      -2.969195901     5.209322136     2.581061167
C      -3.383633567     4.275838829     1.642389622
C      -5.673189309     0.581543532    -2.080146757
C      -5.356382662    -0.379800660    -3.033374676
C      -4.012806858    -0.654090668    -3.283392360
C      -3.035023566     0.040763580    -2.573746609
C      -3.424555598     0.987305248    -1.637340599
C      -2.470945856     3.449735918     0.832501722
C      -1.084839180     3.455717161     0.864402889
C      -0.379690800     2.585584341     0.011699800
C      -1.107127569     1.738836899    -0.846858659
C      -2.490944960     1.787124187    -0.824672979
H      -3.436352207     0.782397102     1.850483727
H      -4.040011689    -0.922744608     3.566482020
H      -8.173418742    -0.067995110     2.775695147
H      -3.390368617     4.478408087    -1.855946138
H      -3.948675047     6.201371982    -3.569967986
H      -8.102766970     5.471081081    -2.764718340
H      -9.544494504     1.198227790     1.534461501
H      -9.499792683     4.246376740    -1.516991282
H      -6.655459791     4.532138179     1.846354579
H      -6.051679444     6.240103679     3.559506539
H      -1.918349201     5.382619903     2.771270528
H      -6.701719722     0.827968832    -1.851927011
H      -6.143526139    -0.897684670    -3.563272688
H      -1.989362830    -0.165020170    -2.760558219
H      -0.547372861     4.114518390     1.531901321
H      -0.592254629     1.061225261    -1.514399837
C      -3.566158286    -1.670732146    -4.288392749
O      -2.406325720    -1.921659988    -4.514905968
O      -4.597323059    -2.265193820    -4.902550308
H      -4.256318736    -2.911935487    -5.540263116
C      -3.455102289     6.934560709     4.295410279
O      -2.289207231     7.146933441     4.529926309
O      -4.470186917     7.563129198     4.902388316
H      -4.112127959     8.197842334     5.542810470
C      -6.526076916     6.973993778    -4.295421217
C      -6.636551707    -1.616859689     4.302840700
O      -5.494957874     7.567239794    -4.910829645
H      -5.835999514     8.213119521    -5.549395763
O      -7.685918366     7.224862828    -4.521953878
O      -7.802436520    -1.829185811     4.537450589
O      -5.621418474    -2.244124259     4.911084867
H      -5.979437283    -2.877921198     5.552435833
C     -11.154310946     2.756145616     0.011263560
C     -12.073647864     3.496844580    -0.686890712
C     -13.358986176     3.072665317    -0.244634330
H     -11.857547079     4.254595037    -1.424732088
C     -13.137399570     2.105262116     0.690158757
H     -14.319640087     3.437096240    -0.575809701
H     -13.785983605     1.494941558     1.297787000
C       1.062351832     2.553888568     0.011364880
C       1.981637229     1.811865428    -0.685450318
C       3.267003419     2.236693420    -0.243898560
H       1.765483882     1.052828081    -1.421953209
C       3.045483791     3.205769107     0.689176567
H       4.227631368     1.871581070    -0.574397951
H       3.694109466     3.817101098     1.295742640
O       1.715403069     3.411887688     0.857878251
O     -11.807303873     1.899570888     0.859262917
85
3c
Fe      0.000002885     0.000071909     0.009867562
N      -0.326399517    -1.396387065     1.409985517
N      -1.907420851     0.004122474     0.011342154
N      -0.322168889     1.398407876    -1.389082134
N       0.326513278     1.399308758     1.407180915
N       1.907426524    -0.004006874     0.011234222
N       0.322066968    -1.401040761    -1.386325951
C       0.596396065    -2.081647409     2.091863603
C       0.264613415    -3.034934363     3.048326430
C      -1.082859195    -3.282921085     3.303929891
C      -2.049855786    -2.571134083     2.596167864
C      -1.645716712    -1.634980061     1.655716786
C       0.603248328     2.078015390    -2.073234825
C       0.275052629     3.034717860    -3.027400525
C      -1.071563992     3.292578114    -3.278081744
C      -2.041181154     2.586630767    -2.568125726
C      -1.640545587     1.646241121    -1.630338907
C      -2.566069910    -0.818982376     0.844159903
C      -3.952616348    -0.841417844     0.869828141
C      -4.675772125     0.016948192     0.019425022
C      -3.949297057     0.871510110    -0.834165190
C      -2.564308803     0.835458568    -0.817184687
C      -0.596233348     2.086135292     2.087547597
C      -0.264384256     3.040977958     3.042434614
C       1.083103072     3.288868063     3.298051939
C       2.050048412     2.575540996     2.591771766
C       1.645846419     1.637950968     1.652779587
C      -0.603408187    -2.082150085    -2.068904869
C      -0.275292635    -3.040379945    -3.021563489
C       1.071305383    -3.298183879    -3.272399926
C       2.040982744    -2.590773463    -2.563983687
C       1.640426152    -1.648975184    -1.627575803
C       2.566138756     0.820440037     0.842675064
C       3.952687300     0.842833425     0.868287780
C       4.675779544    -0.017043776     0.019359296
C       3.949239144    -0.872980428    -0.832797823
C       2.564252736    -0.836772282    -0.815907449
H       1.628789905    -1.855444166     1.860213169
H       1.043679449    -3.566412672     3.576696262
H      -3.098377185    -2.756503816     2.787817311
H       1.634705984     1.844167569    -1.844966436
H       1.056060428     3.561380493    -3.557719655
H      -3.089118002     2.779190665    -2.755990599
H      -4.468052613    -1.524905026     1.531479423
H      -4.466311001     1.562041328    -1.485628600
H      -1.628641058     1.859932758     1.855958785
H      -1.043411050     3.573672369     3.569636372
H       3.098579183     2.760875228     2.783400968
H      -1.634848841    -1.848275873    -1.840588547
H      -1.056346231    -3.568202915    -3.550660035
H       3.088902606    -2.783329756    -2.751943521
H       4.468177350     1.527422883     1.528756061
H       4.466208510    -1.564688860    -1.483047077
C       1.529796947    -4.309407207    -4.277611023
O       2.692496695    -4.543961125    -4.506779171
O       0.505626671    -4.918928221    -4.888542120
H       0.854126850    -5.561139528    -5.526783597
C       1.545570762     4.295312318     4.306242632
O       2.709175117     4.520361346     4.540254668
O       0.523840104     4.912215492     4.913781967
H       0.874855552     5.550801575     5.554278428
C      -1.530138129     4.302346157    -4.284716983
C      -1.545255732    -4.287870297     4.313643096
O      -0.506020794     4.910554775    -4.897042600
H      -0.854574190     5.551922954    -5.536102355
O      -2.692855456     4.536930816    -4.513764512
O      -2.708846662    -4.512965200     4.547677955
O      -0.523478831    -4.903413306     4.922482964
H      -0.874450356    -5.541133295     5.563865796
C       6.131707549    -0.035504706     0.000577147
C       6.948875006    -0.549445098    -0.983337483
S       7.095855298     0.634992853     1.302943874
C       8.331290401    -0.405962377    -0.703011762
H       6.568734843    -0.996984619    -1.892858026
C       8.563765675     0.213580358     0.495422914
H       9.120931383    -0.743353836    -1.362430594
H       9.512567920     0.443877367     0.958754111
C      -6.131699875     0.035213640     0.000561160
C      -6.948882573     0.547593623    -0.984155501
S      -7.095819685    -0.633447889     1.303884550
C      -8.331293100     0.404327035    -0.703696645
H      -6.568750560     0.993835480    -1.894316825
C      -8.563749640    -0.213481750     0.495635272
H      -9.120945882     0.740630409    -1.363657169
H      -9.512543420    -0.443231856     0.959254771
85
3d
Fe     -0.000000247    -0.000020035     0.011438043
N      -0.322042683    -1.397491056     1.411887512
N      -1.907315846    -0.000483301     0.014468282
N      -0.326508049     1.397180519    -1.387372441
N       0.322112964     1.400512711     1.408808749
N       1.907317942     0.000451582     0.014362519
N       0.326428066    -1.400290250    -1.384307029
C       0.602815942    -2.081878548     2.091852491
C       0.273996463    -3.036075819     3.048400288
C      -1.072703745    -3.285990715     3.306201882
C      -2.041878667    -2.575228824     2.600405557
C      -1.640611057    -1.638052104     1.659692462
C       0.596856359     2.077696836    -2.073416751
C       0.265664201     3.033724807    -3.027229622
C      -1.081755114     3.289881750    -3.275429470
C      -2.049191902     2.582885913    -2.563553884
C      -1.645643855     1.643160146    -1.626365596
C      -2.563345822    -0.822925609     0.850066616
C      -3.949759881    -0.843509640     0.881266365
C      -4.676994646     0.014355285     0.033799024
C      -3.952014695     0.868349255    -0.822850948
C      -2.566923033     0.831225955    -0.811466182
C      -0.602705895     2.086594332     2.087118641
C      -0.273834165     3.042494903     3.041946606
C       1.072876225     3.292328326     3.299771638
C       2.042010247     2.579903009     2.595598538
C       1.640692370     1.641154321     1.656475869
C      -0.596985383    -2.082536247    -2.068564767
C      -0.265856178    -3.040258124    -3.020698406
C       1.081550407    -3.296280455    -3.269105311
C       2.049037186    -2.587597627    -2.558976168
C       1.645551921    -1.646319577    -1.623318043
C       2.563386108     0.824412602     0.848433946
C       3.949800432     0.845053022     0.879529875
C       4.676995498    -0.014364235     0.033605058
C       3.951973556    -0.869939829    -0.821437769
C       2.566880159    -0.832768760    -0.810083219
H       1.634522318    -1.854279172     1.858596321
H       1.054703300    -3.566755594     3.575146419
H      -3.089805076    -2.762218269     2.793806306
H       1.629000422     1.845078897    -1.846909850
H       1.045000614     3.561223004    -3.559177962
H      -3.097736876     2.773947291    -2.749534934
H      -4.462884414    -1.528349573     1.543455566
H      -4.471272286     1.561186368    -1.470061243
H      -1.634423520     1.858978233     1.853930936
H      -1.054510283     3.574488255     3.567411764
H       3.089944614     2.766867599     2.788979183
H      -1.629116328    -1.849942691    -1.841970986
H      -1.045229150    -3.569099410    -3.551257650
H       3.097569010    -2.778602976    -2.745084177
H       4.462969606     1.531117450     1.540413967
H       4.471197952    -1.564022245    -1.467335721
C       1.543181071    -4.306845089    -4.273527171
O       2.706592865    -4.539860526    -4.500636059
O       0.520937580    -4.917761682    -4.886305362
H       0.871510200    -5.559467434    -5.523915298
C       1.532191410     4.300047644     4.308120607
O       2.695069623     4.526799628     4.544082942
O       0.508544584     4.916006380     4.913409681
H       0.857551992     5.555482412     5.554115335
C      -1.543450560     4.298836659    -4.281439090
C      -1.531965298    -4.292072875     4.316208457
O      -0.521249572     4.908185172    -4.895847559
H      -0.871863759     5.548941940    -5.534388244
O      -2.706875482     4.531932991    -4.508398893
O      -2.694834346    -4.518860742     4.552180671
O      -0.508282775    -4.906539764     4.922949174
H      -0.857255219    -5.545061907     5.564624583
C      -6.132948310     0.035706953     0.023204742
C      -6.940797910     0.511965054    -0.980930679
C      -8.341441713     0.421538527    -0.746840886
H      -6.537334685     0.908492754    -1.905530651
C      -8.690004814    -0.124501795     0.454123738
H      -9.076674811     0.758257789    -1.468719308
H      -9.686217527    -0.283297162     0.843110878
C       6.132965085    -0.035736235     0.023062001
C       6.940878874    -0.512593072    -0.980741080
C       8.341511618    -0.422019222    -0.746626490
H       6.537479044    -0.909663675    -1.905131254
C       8.690003226     0.124783332     0.454008466
H       9.076788902    -0.759174271    -1.468256717
H       9.686194667     0.283834868     0.842945431
Se      7.191542021     0.612910950     1.463975806
Se     -7.191606422    -0.612006269     1.464481699
91
3e
Fe     -3.397129168     0.827410651     0.034634156
N      -3.705662654    -0.574814964     1.433045747
N      -5.304066669     0.801149089     0.031117163
N      -3.737893737     2.219712129    -1.366206512
N      -3.092857724     2.231766405     1.431847410
N      -1.490176465     0.853289104     0.037252533
N      -3.052125732    -0.567108424    -1.362984818
C      -2.773961087    -1.243309281     2.119499788
C      -3.093040227    -2.203729432     3.073096475
C      -4.437043077    -2.478148667     3.320016328
C      -5.413299904    -1.784245600     2.607201843
C      -5.021633870    -0.838535384     1.671012854
C      -2.821369893     2.914333020    -2.047365510
C      -3.161905756     3.863129836    -3.005028251
C      -4.511722681     4.096730490    -3.262353777
C      -5.471966765     3.375665397    -2.554974450
C      -5.059319299     2.444190852    -1.613466870
C      -5.952411568    -0.039141527     0.854702505
C      -7.338222217    -0.082364431     0.878237688
C      -8.073946921     0.759949235     0.020881557
C      -7.356679230     1.621479465    -0.835590302
C      -5.972369063     1.620746141    -0.800749893
C      -4.026633645     2.901945002     2.113829051
C      -3.710428037     3.863297109     3.067443417
C      -2.367152028     4.136801227     3.319303304
C      -1.388734988     3.441273819     2.611043808
C      -1.777604733     2.494860544     1.674396535
C      -3.966560278    -1.262514217    -2.046149879
C      -3.623091594    -2.212541545    -3.001546239
C      -2.272497122    -2.446626549    -3.254288772
C      -1.314424469    -1.724843427    -2.544705814
C      -1.729940588    -0.792106403    -1.605715117
C      -0.844354921     1.694079625     0.862308580
C       0.541377685     1.736479023     0.890904068
C       1.279683472     0.892654845     0.037280942
C       0.565097117     0.030540019    -0.820820188
C      -0.819355579     0.032154695    -0.791055018
H      -1.744848225    -0.997048025     1.893758268
H      -2.307080138    -2.720838717     3.605498616
H      -6.459193203    -1.990444135     2.791948148
H      -1.786976059     2.699150426    -1.814050226
H      -2.387882767     4.402402894    -3.532912119
H      -6.522172276     3.550436150    -2.747330873
H      -7.842588264    -0.751585700     1.562539384
H      -7.879467629     2.266881779    -1.527251806
H      -5.055061598     2.656231615     1.884408596
H      -4.498002466     4.381732787     3.596156246
H      -0.343373024     3.646794425     2.799556928
H      -5.001681133    -1.046994485    -1.816393756
H      -4.395499639    -2.752397692    -3.531197214
H      -0.263642267    -1.900030319    -2.733462747
H       1.043667992     2.406080346     1.576354937
H       1.090097461    -0.615994693    -1.509754233
C      -1.797662920    -3.447323241    -4.262427717
O      -0.631339028    -3.661043940    -4.493617809
O      -2.811765432    -4.073338343    -4.873480043
H      -2.452810869    -4.707723977    -5.513735516
C      -1.921195228     5.153373484     4.324733486
O      -0.761486807     5.403650093     4.552460944
O      -2.952802022     5.748350676     4.937511316
H      -2.612384526     6.395007712     5.575635226
C      -4.983468499     5.096117939    -4.273233732
C      -4.886026009    -3.494095992     4.324732364
O      -3.967516872     5.721886101    -4.881461242
H      -4.324518931     6.355431660    -5.523640390
O      -6.149074457     5.309102584    -4.508685675
O      -6.046380475    -3.745623296     4.547740752
O      -3.856314235    -4.087025956     4.942657368
H      -4.198673955    -4.733488250     5.579936961
C      -9.527647090     0.760347033     0.007004960
C     -10.347861073     1.723351078    -0.540195191
C     -11.952557566     0.220877490     0.305512870
C     -11.715301177     1.416169101    -0.369060238
H      -9.978503478     2.619102737    -1.021162795
C     -13.330095217    -0.089374370     0.476076307
C     -14.119236339     0.882611993    -0.070141209
H     -13.716408285    -0.970541126     0.971088597
H     -15.199353750     0.916395889    -0.090383019
S     -10.460054314    -0.554783972     0.743462672
S     -13.217842020     2.190702735    -0.802551440
C       2.733445327     0.891328934     0.028922979
C       3.555130423    -0.073927300    -0.512021884
C       5.157492731     1.430288030     0.335048964
C       4.922105792     0.233010067    -0.336632116
H       3.187004642    -0.971011893    -0.991439689
C       6.534556504     1.740305223     0.509852669
C       7.325206151     0.766149308    -0.030276255
H       6.919489319     2.622817122     1.003544353
H       8.405371135     0.731671307    -0.046305995
S       3.663774838     2.208224295     0.764792694
S       6.425821807    -0.543730333    -0.761984392
71
4a
Fe     -0.009034287    -0.001623962     0.001615186
N      -0.331906978    -1.399123626     1.402179508
N      -1.918613652    -0.000390070     0.000451442
N      -0.328417492     1.396314129    -1.399359067
N       0.312145995     1.398909600     1.399556202
N       1.900546754    -0.002934416     0.002854902
N       0.312039573    -1.402627980    -1.395881076
C       0.592364147    -2.077635653     2.082373122
C       0.259067707    -3.034974019     3.041333539
C      -1.089113673    -3.287413837     3.293631050
C      -2.055605434    -2.583497583     2.588081586
C      -1.650718866    -1.643311935     1.646402140
C       0.597524043     2.073658066    -2.078444590
C       0.266584855     3.031421473    -3.037797264
C      -1.080972202     3.285580529    -3.291709739
C      -2.049198680     2.582889209    -2.587321450
C      -1.646623214     1.642186116    -1.645165325
C      -2.570639874    -0.831445913     0.832984670
C      -3.963637262    -0.854022459     0.855670132
C      -4.655132748     0.001372357    -0.001212702
C      -3.961496756     0.855876442    -0.857254255
C      -2.568562895     0.831501328    -0.832869934
C      -0.612936028     2.079191307     2.076874294
C      -0.280781383     3.038078930     3.034683649
C       1.067095472     3.290181910     3.288937089
C       2.034429752     2.584529902     2.586281749
C       1.630664235     1.642965181     1.645499263
C      -0.613093236    -2.081625104    -2.074417859
C      -0.281010328    -3.041049386    -3.031714870
C       1.066848849    -3.295151619    -3.284065526
C       2.034235967    -2.590874705    -2.580104510
C       1.630540053    -1.648604506    -1.639998619
C       2.551565459     0.829505023     0.834794324
C       3.944531721     0.852038235     0.859220387
C       4.637064696    -0.004918669     0.004739595
C       3.944467231    -0.860888380    -0.850677874
C       2.551502815    -0.836352364    -0.828153330
H       1.624147571    -1.849832469     1.854629275
H      -1.364530962    -4.027328163     4.034729373
H      -3.107695419    -2.761664506     2.766148886
H       1.628740771     1.844544930    -1.849463156
H      -1.354548230     4.025852066    -4.033134767
H      -3.100856407     2.762383536    -2.766633872
H      -4.497923735    -1.518533992     1.521404276
H      -5.738055110     0.002064147    -0.001865636
H      -4.494094418     1.521082213    -1.523644315
H      -1.644442644     1.851575044     1.847703758
H       1.341619828     4.031204783     4.029259840
H       3.086309802     2.762430474     2.765863194
H      -1.644583347    -1.852508973    -1.846673096
H       1.341318244    -4.036643190    -4.023939191
H       3.086103576    -2.770352839    -2.758183409
H       4.477999170     1.517710677     1.524449500
H       5.719986937    -0.005700724     0.005482420
H       4.477884402    -1.527341348    -1.515165234
C       1.296451171    -3.790996082     3.799163567
O       2.543832370    -3.440067110     3.448254545
H       3.175818301    -3.959760695     3.969193501
O       1.041156713    -4.625366170     4.634996168
C       1.305794250     3.786142702    -3.794391193
O       2.552370401     3.433748813    -3.441914034
H       3.185589315     3.952707954    -3.962092605
O       1.052543130     4.620826512    -4.630517302
C      -1.319328926    -3.797515895    -3.787804731
C      -1.319043054     3.796024409     3.789367449
O      -1.064732457     4.631940175     4.623954330
O      -2.566021919     3.445008688     3.437070268
H      -3.198607709     3.965953984     3.956024826
O      -2.566284369    -3.444804341    -3.437118847
H      -3.198908742    -3.964876087    -3.956902334
O      -1.065079201    -4.633733843    -4.622107438
85
4b
Fe     -0.007540256    -0.001363049    -0.041420362
N      -0.351307774    -1.395405727     1.359448686
N      -1.914204066     0.024382350    -0.038786842
N      -0.316955398     1.400879917    -1.441940714
N       0.335492585     1.395702654     1.356613773
N       1.899114123    -0.027184206    -0.037661095
N       0.302606349    -1.406625686    -1.438742673
C       0.564800794    -2.087707472     2.036953319
C       0.220145171    -3.041113766     2.995674298
C      -1.131131655    -3.274265852     3.250891444
C      -2.088922040    -2.555794109     2.548252370
C      -1.673067395    -1.620896428     1.606178512
C       0.616729858     2.064740488    -2.124124125
C       0.296891205     3.027126025    -3.082307116
C      -1.047899177     3.300945686    -3.331486313
C      -2.023805429     2.612584375    -2.623811340
C      -1.632416801     1.665653358    -1.683153920
C      -2.582445251    -0.793724960     0.793888312
C      -3.968939253    -0.797025211     0.827507876
C      -4.674799613     0.072664301    -0.024938720
C      -3.946777666     0.916206766    -0.885891924
C      -2.562509087     0.866334317    -0.866287501
C      -0.580954573     2.089724727     2.031905217
C      -0.236791286     3.044837126     2.989096255
C       1.114341630     3.277908861     3.245135642
C       2.072484843     2.557747476     2.544711085
C       1.657112099     1.621247039     1.604017665
C      -0.630736792    -2.072012103    -2.119902857
C      -0.310416703    -3.036098743    -3.076212630
C       1.034508982    -3.310046740    -3.324529601
C       2.010058956    -2.620198489    -2.617813884
C       1.618194232    -1.671634145    -1.678998111
C       2.566906211     0.792383787     0.793931376
C       3.953377379     0.795625463     0.828427703
C       4.659695758    -0.075730764    -0.021933011
C       3.932137417    -0.920819397    -0.881764548
C       2.547859562    -0.870755905    -0.863163715
H       1.598989005    -1.873612084     1.806489638
H      -1.415515562    -4.010769891     3.992026191
H      -3.143133628    -2.718669646     2.728387023
H       1.644861117     1.819567221    -1.897457751
H      -1.313135176     4.045271869    -4.071909263
H      -3.073184572     2.808015212    -2.799939512
H      -4.507064324    -1.453293078     1.496870107
H      -4.462323529     1.593214951    -1.553393033
H      -1.615016449     1.875641283     1.800855367
H       1.398335242     4.015681110     3.985156153
H       3.126600905     2.720554612     2.725478061
H      -1.658989037    -1.826700133    -1.893934854
H       1.300127297    -4.055643457    -4.063535706
H       3.059527466    -2.815736378    -2.793281796
H       4.491119781     1.453108522     1.496904540
H       4.448052455    -1.599167761    -1.547616651
C       1.248259490    -3.812535891     3.750201181
O       2.499995166    -3.478272059     3.397446543
H       3.125423480    -4.007393439     3.916734799
O       0.983688576    -4.644953638     4.585223041
C       1.344165921     3.766717167    -3.842300876
O       2.586965747     3.397877631    -3.492986482
H       3.225521942     3.908253549    -4.015128369
O       1.100409802     4.604210655    -4.678618257
C      -1.357314477    -3.777295256    -3.835152369
C      -1.265302425     3.818108423     3.741223378
O      -1.001044848     4.652054286     4.574845447
O      -2.516784123     3.483590469     3.388175072
H      -3.142524969     4.013852020     3.905927630
O      -2.600323720    -3.408030155    -3.486862351
H      -3.238624688    -3.919461221    -4.008280488
O      -1.113170206    -4.616255744    -4.669879424
C      -6.116437293     0.107353931    -0.022116427
C      -7.035865071     0.852078273    -0.716037809
C      -8.320867409     0.429876913    -0.271341399
H      -6.820336592     1.611485313    -1.452347899
C      -8.099071514    -0.540522138     0.660402244
H      -9.281437762     0.797590843    -0.599056424
H      -8.747509337    -1.150862520     1.268156860
C       6.101328543    -0.110565715    -0.018108309
C       7.021138863    -0.856639928    -0.710070531
C       8.305890001    -0.433767269    -0.265284668
H       6.806025259    -1.617352136    -1.445154370
C       8.083578263     0.538343399     0.664549496
H       9.266639004    -0.802174581    -0.591694892
H       8.731675508     1.149719042     1.271626648
O       6.753523048     0.748055782     0.828365953
O      -6.769103454    -0.749796949     0.825483297
85
4c
Fe     -0.007551546    -0.001207096    -0.008684281
N      -0.328729505    -1.401003041     1.391660957
N      -1.913562862    -0.010530205    -0.009334338
N      -0.341014205     1.394545761    -1.410254672
N       0.312956038     1.401586744     1.388815931
N       1.898465770     0.008024707    -0.008352296
N       0.326585219    -1.400001642    -1.407066793
C       0.598762360    -2.074540405     2.072506714
C       0.270118524    -3.034357343     3.030458915
C      -1.076942131    -3.295012610     3.280608993
C      -2.046685015    -2.596606298     2.574039668
C      -1.646688715    -1.653054056     1.633796863
C       0.581005195     2.077038122    -2.089704322
C       0.244599656     3.032046775    -3.049665640
C      -1.104604579     3.277988788    -3.303434735
C      -2.068585045     2.570178479    -2.598407744
C      -1.660954804     1.632179724    -1.655832876
C      -2.568572204    -0.844358255     0.816914442
C      -3.955442398    -0.873750090     0.842899154
C      -4.684165727    -0.027404195    -0.014513458
C      -3.962164091     0.826717598    -0.872072244
C      -2.576538850     0.815013209    -0.840053250
C      -0.614853131     2.076844528     2.067522949
C      -0.286648226     3.038281906     3.024000503
C       1.060302037     3.298763889     3.274931737
C       2.030374101     2.598668009     2.570489968
C       1.630803938     1.653604098     1.631586511
C      -0.595107471    -2.084057483    -2.085385786
C      -0.258240762    -3.040737346    -3.043520940
C       1.091084000    -3.286733129    -3.296600411
C       2.054725428    -2.577410495    -2.592630049
C       1.646640079    -1.637824685    -1.651836308
C       2.553078001     0.843219751     0.816828276
C       3.939937458     0.872406605     0.843685464
C       4.669047542     0.024338112    -0.011681183
C       3.947476079    -0.831168544    -0.868214262
C       2.561832518    -0.819140172    -0.837145802
H       1.629192963    -1.839741287     1.845416226
H      -1.349059969    -4.037116142     4.020747199
H      -3.097615535    -2.782435632     2.750887886
H       1.613326214     1.853525925    -1.859826986
H      -1.382777045     4.016210954    -4.045208294
H      -3.121075549     2.744609236    -2.777679361
H      -4.467745674    -1.534721740     1.529254397
H      -4.484239778     1.474375789    -1.562270255
H      -1.645180634     1.842127225     1.839877778
H       1.332075508     4.042062261     4.013996946
H       3.081232283     2.784360953     2.747919911
H      -1.627537888    -1.860467349    -1.856077295
H       1.369613027    -4.026193507    -4.037005560
H       3.107303384    -2.751887962    -2.771344358
H       4.451933378     1.534480821     1.529208047
H       4.469932562    -1.480182482    -1.556849698
C       1.310922305    -3.784675685     3.789062934
O       2.556811738    -3.427089621     3.439122322
H       3.191051969    -3.943487041     3.960603225
O       1.059733484    -4.620570406     4.624695702
C       1.279324986     3.792319665    -3.806614610
O       2.528002251     3.446917420    -3.454386809
H       3.158115286     3.969180584    -3.974998903
O       1.021551544     4.625488695    -4.642990972
C      -1.292602386    -3.802666953    -3.799299878
C      -1.327796967     3.790436826     3.780310661
O      -1.076978687     4.627844248     4.614536675
O      -2.573513544     3.432592985     3.430071841
H      -3.207991323     3.950163643     3.950097438
O      -2.541446067    -3.456966088    -3.447945453
H      -3.171307060    -3.980323172    -3.967761363
O      -1.034439258    -4.637290559    -4.634095747
C      -6.139870266    -0.012505188    -0.028701335
C      -6.960550825     0.974716784    -0.530716363
S      -7.098826576    -1.323583278     0.631786579
C      -8.341791393     0.689864185    -0.385785902
H      -6.583502380     1.889655536    -0.969805803
C      -8.569656052    -0.515167987     0.222700297
H      -9.133998991     1.350758385    -0.714104089
H      -9.516731540    -0.982961926     0.451055421
C       6.124753790     0.009011242    -0.024769497
C       6.945490865    -0.979487237    -0.524164680
S       7.083596591     1.321110057     0.633826467
C       8.326710690    -0.694786348    -0.378723397
H       6.568422364    -1.895190020    -0.961648716
C       8.554484541     0.511401871     0.227504291
H       9.118973321    -1.356585525    -0.705080671
H       9.501536269     0.979361484     0.455619380
85
4d
Fe     -0.007558149    -0.001254588     0.013984520
N      -0.331168059    -1.399998726     1.415293715
N      -1.913487608    -0.004102830     0.016751643
N      -0.338603229     1.396113750    -1.386075947
N       0.315238601     1.400420448     1.412556487
N       1.898372550     0.001528812     0.017921041
N       0.324288490    -1.401579992    -1.382909361
C       0.595090876    -2.079703593     2.091628083
C       0.264837169    -3.037141534     3.051383741
C      -1.082676290    -3.288049294     3.308906829
C      -2.051190281    -2.582723117     2.607540437
C      -1.649583220    -1.642840777     1.664269559
C       0.584678568     2.073625548    -2.068825990
C       0.249891364     3.031487324    -3.026524409
C      -1.098909960     3.285118562    -3.274968594
C      -2.064149005     2.581831220    -2.567151527
C      -1.658129961     1.641193395    -1.626523296
C      -2.569904143    -0.826946282     0.852885914
C      -3.956784846    -0.847945023     0.884148131
C      -4.685505762     0.009225332     0.037471268
C      -3.960772847     0.863134377    -0.819261131
C      -2.575183569     0.827096076    -0.809277965
C      -0.611405563     2.081783799     2.086690436
C      -0.281692771     3.040791090     3.045061095
C       1.065666709     3.291542472     3.303532680
C       2.034581922     2.584593631     2.604353992
C       1.633509261     1.643243105     1.662322706
C      -0.598617323    -2.080643491    -2.064624873
C      -0.263297581    -3.040117722    -3.020519226
C       1.085642604    -3.293755343    -3.268194142
C       2.050492402    -2.588964434    -2.561338087
C       1.643953166    -1.646802139    -1.622461681
C       2.554297765     0.825733048     0.853102410
C       3.941156777     0.846612121     0.885319121
C       4.670362245    -0.012148251     0.040676855
C       3.946138335    -0.867459957    -0.815083685
C       2.560542453    -0.831206396    -0.806180617
H       1.626004903    -1.852266414     1.859453768
H      -1.356119606    -4.027875978     4.050833490
H      -3.102419237    -2.760409832     2.790892429
H       1.616525773     1.843686256    -1.843061287
H      -1.375759616     4.025354412    -4.015230484
H      -3.116381604     2.760669552    -2.743655738
H      -4.470018988    -1.533020419     1.545861613
H      -4.481583208     1.555863698    -1.465210286
H      -1.642183068     1.854410889     1.853853861
H       1.338686905     4.032519270     4.044467345
H       3.085704587     2.762165340     2.788427490
H      -1.630591711    -1.850670987    -1.839475095
H       1.362910447    -4.035187344    -4.007101100
H       3.102819655    -2.767824309    -2.737246280
H       4.454024596     1.532781882     1.546180797
H       4.467349035    -1.561432811    -1.459373716
C       1.304496962    -3.794329623     3.804695967
O       2.550898230    -3.443984291     3.449426762
H       3.184390014    -3.964530857     3.967676266
O       1.052036316    -4.629261708     4.640912661
C       1.285854848     3.786497234    -3.786987247
O       2.534005258     3.434487841    -3.439369914
H       3.164886770     3.953955902    -3.961849659
O       1.029480963     4.621289304    -4.622173956
C      -1.298841126    -3.796797240    -3.779896056
C      -1.321749631     3.799728496     3.796040914
O      -1.069776379     4.636354164     4.630702821
O      -2.567977027     3.448879588     3.440522462
H      -3.201746555     3.970528991     3.957321585
O      -2.547175754    -3.444838600    -3.432914237
H      -3.177778744    -3.965442058    -3.954598720
O      -1.042009879    -4.632765697    -4.613765108
C      -6.141174423     0.030321231     0.027640483
C      -6.949212938     0.500743921    -0.979186903
C      -8.349663487     0.411725212    -0.744073480
H      -6.546006576     0.891352048    -1.906429728
C      -8.697729319    -0.127115863     0.460334039
H      -9.085205042     0.743994886    -1.467669034
H      -9.693809527    -0.283373928     0.850678752
C       6.126037997    -0.033498587     0.031970003
C       6.934747668    -0.505390804    -0.973626848
C       8.335038616    -0.416317822    -0.737568447
H       6.532153828    -0.897124387    -1.900661908
C       8.682287981     0.124031939     0.466398238
H       9.071069502    -0.749664078    -1.460170683
H       9.678099949     0.280613779     0.857297854
Se     -7.199231601    -0.608644909     1.473165582
Se      7.183111752     0.607165451     1.477461892
91
4e
Fe     -0.007041000     0.061078000     0.001008000
N      -0.347631000    -1.336668999     1.399052002
N      -1.912692001     0.058562000    -0.019475000
N      -0.321803000     1.459758999    -1.401934001
N       0.308169000     1.462736997     1.400883997
N       1.898605997     0.057905000     0.021600000
N       0.333112000    -1.339795997    -1.393996999
C       0.571243002    -2.011313000     2.090584000
C       0.230604000    -2.968685996     3.046601000
C      -1.119691998    -3.225847000     3.283004997
C      -2.080348998    -2.526417000     2.565287998
C      -1.668636001    -1.584937000     1.627877000
C       0.608959002     2.141159000    -2.070398001
C       0.284895000     3.100381000    -3.030500001
C      -1.060952999     3.351751000    -3.296373997
C      -2.034033996     2.644992997    -2.602849001
C      -1.638568999     1.702890997    -1.659236999
C      -2.580215997    -0.775011000     0.800316000
C      -3.965199997    -0.802556002     0.810466000
C      -4.684613998     0.043757000    -0.058969000
C      -3.950473000     0.901482998    -0.902016001
C      -2.564243000     0.886155999    -0.854612000
C      -0.622362002     2.146183998     2.067577000
C      -0.297982000     3.106999996     3.025977996
C       1.047938997     3.357820996     3.291993998
C       2.020782997     2.649044997     2.600195998
C       1.625007997     1.705476001     1.658186000
C      -0.585978000    -2.015652999    -2.084054001
C      -0.245637000    -2.974797998    -3.038400997
C       1.104583999    -3.232504997    -3.274642997
C       2.065463000    -2.531909997    -2.558360999
C       1.654042998    -1.588702001    -1.622560997
C       2.550415996     0.886725002     0.855314001
C       3.936640996     0.901462000     0.902951999
C       4.670530000     0.041732000     0.061721000
C       3.950845996    -0.805817998    -0.806293998
C       2.565875998    -0.777518998    -0.796506998
H       1.604518002    -1.779360998     1.873805001
H      -1.401281002    -3.966173000     4.021384995
H      -3.133458999    -2.709808997     2.731340001
H       1.638202999     1.913208001    -1.831140999
H      -1.329485000     4.093212996    -4.038463999
H      -3.084104001     2.823524999    -2.791992996
H      -4.488494998    -1.457744998     1.492448000
H      -4.456980998     1.559164001    -1.595749001
H      -1.651674999     1.918608001     1.828266000
H       1.316712001     4.100446996     4.032831998
H       3.070911999     2.827141999     2.789435001
H      -1.619184000    -1.783242000    -1.867423997
H       1.385941001    -3.974164999    -4.011772999
H       3.118520998    -2.715719997    -2.724289000
H       4.443298999     1.560268997     1.595507998
H       4.473913996    -1.462631998    -1.486882998
C       1.261846998    -3.719954000     3.817069998
O       2.512067000    -3.366009998     3.478918999
H       3.139781000    -3.882959000     4.007656995
O       1.000445999    -4.553634998     4.651813997
C       1.329171997     3.859584000    -3.775312000
O       2.573406999     3.508652000    -3.412952996
H       3.210021998     4.030423998    -3.926133997
O       1.081883001     4.696523999    -4.611072998
C      -1.277114999    -3.727334000    -3.807304996
C      -1.342008000     3.868371998     3.768925000
O      -1.094438000     4.706894999     4.603015000
O      -2.586340000     3.517408999     3.406989999
H      -3.222792997     4.040539998     3.918985999
O      -2.527228001    -3.372675996    -3.469508000
H      -3.155093996    -3.890467999    -3.997238999
O      -1.015982002    -4.562514999    -4.640638997
C      -6.137618987     0.011480000    -0.073575000
C      -6.946056979    -0.980656999     0.438014000
C      -8.567214005     0.502942000    -0.409641000
C      -8.316409991    -0.700250997     0.245886000
H      -6.565303976    -1.878090998     0.906844997
C      -9.947709968     0.786764999    -0.600531998
C     -10.725345983    -0.213053000    -0.089115000
H     -10.343982998     1.669203999    -1.085287002
H     -11.804646980    -0.270602000    -0.090449000
S      -7.084429992     1.320009998    -0.802659001
S      -9.809386010    -1.515823001     0.634590001
C       6.123511017     0.008647000     0.076796000
C       6.931555988    -0.984604000    -0.433269000
C       8.553288019     0.499159999     0.412991000
C       8.302007004    -0.704722000    -0.241086000
H       6.550466006    -1.882419000    -0.901095000
C       9.933881986     0.782469001     0.603922002
C      10.711113974    -0.218421000     0.093989000
H      10.330500991     1.665301000     1.087675999
H      11.790383008    -0.276562000     0.095704000
S       7.070846013     1.317549001     0.804529002
S       9.794643979    -1.521599997    -0.628339000



