155
3a_interacting
  Fe          6.38796291329137      2.90244050172882      6.42652637275850
  P           4.96974305920986      1.56504226768558      5.52598496073814
  P           4.90243100210295      4.46789811139434      6.15452596474216
  C           5.57101956306498      0.11840818587407      4.51154903811033
  H           6.49357910094128      0.43119660596646      4.01056870036464
  H           5.86272690027671     -0.65234378934786      5.23845723975732
  C           4.34637842459210      7.16109637714430      5.12355314812723
  H           3.60529751012027      6.75610561048077      4.42321851992149
  H           3.79489572606051      7.42485805641989      6.03361776960288
  C           4.58923403967909     -0.48111721547104      3.49697504000894
  H           3.57674369506043     -0.52369984225088      3.91631773093884
  H           4.52940751725220      0.17692528882149      2.62064731990094
  C           5.41844878225692      6.11027735155978      5.42068091730503
  H           6.17151147825571      6.53286312161662      6.10093554921415
  H           5.96334653738394      5.87796075784795      4.49831215263116
  C           3.78560641927792      5.10234494107780      7.52569063844156
  H           2.90036164119585      5.56206934118548      7.06235725768905
  H           3.42953026566326      4.22481160067556      8.07896064471281
  C           7.68621724556856      3.75674425050638      7.89898686248753
  C           4.99583659108425     -1.89057451077518      3.06537404807418
  H           6.02119694162371     -1.91077221996646      2.68253996511571
  H           4.33523976720771     -2.27554596420505      2.28131114197657
  H           4.94886074564353     -2.58211979342605      3.91421855400935
  C           3.95200093899551      2.53775014939443      4.30790969398757
  H           4.59013840390801      2.67962400540330      3.42814656342619
  H           3.06004062295179      1.98582483146679      3.98806711629153
  C           7.15758346743629      1.50893320455775      7.79275406177102
  C           3.58465187980590      3.88878359152035      4.92697407223112
  H           2.64075749480320      3.80742201076529      5.47808047831872
  H           3.43192771946119      4.64586108351832      4.14973808496541
  C           4.42118768782861      6.09019274199548      8.50168497857925
  H           5.32877492778870      5.65394850495222      8.92704006951351
  H           4.74429824242103      6.99537625070697      7.97285563047613
  C           6.87452855412748      2.72379987628887      8.48907229438962
  C           3.67171220622025      0.64937360957341      6.52666850094372
  H           2.90395049551028      0.25160786844312      5.84923129584316
  H           4.17341410068195     -0.22189053686085      6.96884515111884
  C           3.01924074526228      1.46932207851507      7.63567965271997
  H           3.80804519292173      1.95605831848212      8.22259875664736
  H           2.42333795296779      2.27841298046376      7.19496136330026
  C           9.53031729990741      3.84530735137167      6.07511795712018
  H          10.02514412704790      4.63732790650179      6.64897115363225
  H          10.29913973861094      3.13349951892124      5.76403303542369
  C           8.11570739121058      1.78475797875780      6.75831222898718
  C           6.07199228792009      2.84671058858645      9.74629303503136
  H           5.40975625203411      3.71744148441475      9.73978640985903
  H           6.72821275862065      2.93731217245437     10.62376269263491
  H           5.44631827713714      1.96397830233358      9.90414862196102
  C           7.90468662269292      5.13545836758530      8.44383090966780
  H           7.35982513601549      5.28389468572049      9.37963540457386
  H           7.60635581777775      5.92962870613685      7.75269816844076
  H           8.96985636866332      5.28529621562309      8.66478622094035
  C           8.45815631783836      3.17453654810074      6.85398063822065
  C           6.69186701922783      0.14916016347123      8.20558837325800
  H           5.68766153626195      0.17283999198921      8.63808461179703
  H           7.36838248986732     -0.26319577356013      8.96632465584239
  H           6.68402247625827     -0.55353856657216      7.36772637031836
  C           4.96473589371952      8.42603068964330      4.52523030255889
  H           5.66068991401282      8.89228548199511      5.23214348504295
  H           4.19989276539096      9.16709590498488      4.26974629838231
  H           5.52808040886885      8.19352778786332      3.61375733329822
  C           2.13270036774996      0.61948223232662      8.54468605270597
  H           2.71610135524790     -0.17401387651544      9.02627659039857
  H           1.32704477714076      0.13936198141044      7.97783599405231
  H           1.67420590381625      1.22439225425336      9.33417103213617
  C           3.46205445538103      6.47628482457530      9.62759239758356
  H           3.92615584753644      7.18384334403984     10.32261593874850
  H           3.15510790544327      5.59378706122240     10.20076821873539
  H           2.55467771790464      6.94356149909015      9.22809856863219
  C           8.80926775165496      0.80329645366481      5.86926345895170
  H           8.22975010121059     -0.11487116978202      5.74274294292911
  H           9.78749238609315      0.52036225863543      6.28368597674352
  H           8.98811167522608      1.22829353436881      4.87592636419875
  H           8.15950466195085      5.32735468402101     -0.88879433213646
  H           6.20786014967467      4.28205753129223      2.87247254811637
  H          12.01017489348174      7.50811040239222      0.90245182658492
  H          12.80005082991114      6.42932078062658      2.06067033098707
  H          11.65493120227889     10.43379352540359      3.35261870975684
  C           7.23105109371922      5.09781787422204     -0.36017779127891
  C          12.67020287229206      7.47756100157811      1.77451272916512
  H          12.98774381815873     10.18887713351390      2.21634666658682
  C           6.11791084961935      4.60802496431413      1.83055239793772
  H           6.70735983826432      4.32323320609048     -0.93049052134650
  C          12.00935577705234      9.80209124628489      2.52972049776167
  H           8.03609493717832      5.50682822889161      1.56082452781143
  H           6.60458152299204      5.99946951663527     -0.39398991881871
  H          13.64952762899491      7.85864727585111      1.45621015885800
  H           9.89817833125901      8.54595826694899      0.70191665477344
  H           5.63538499051079      5.59577477038010      1.83304491018247
  C           7.47167263501201      4.68314166471395      1.10088963281430
  H           5.43133740343735      3.91722409852468      1.32984829083564
  C          12.12399142074894      8.32251249081023      2.93495172963154
  H           6.03229903400186      2.47126696902706     -0.05137291734785
  C           9.24714707833215      7.77673834960223      1.13102027237609
  H          11.32525482145010      9.93875378455783      1.68551699561293
  H           9.73130221527932      6.80835576033813      0.97395008115919
  H           8.31332191264624      7.78632466800715      0.55368947680091
  H          12.87414972266027      8.27741537217798      3.73630986156166
  C           6.51509851566668      1.52767976330147      0.21108383806571
  H           8.01558194599028      9.65692079137421      3.78918700713985
  H           7.06130210757826      1.18342454472121     -0.67234210451925
  H          10.25000521643989      5.10664545996260     -0.51000755893317
  H           5.72022924777475      0.79355787281277      0.40118913734080
  H           9.10712268620332     10.24299282462055      2.52853525456613
  C           8.37698011129315      9.46395151699547      2.77486493599218
  C           8.97441740258690      8.05670154889312      2.61657708027558
  Si          8.61145590933369      3.15409914837341      1.36305615660650
  Si         10.50037387520814      7.68656195782335      3.71732247682643
  C          14.17101929601173      3.88400334538114      4.59186792037161
  C          13.36169703876981      1.85783164186713      3.53885413566072
  H          15.12202128410565      3.37650786783543      4.72548898466139
  C          13.97834913749997      5.15939200198567      5.04866981616215
  C          13.11643750012238      3.18558718065624      3.95772711625193
  H          14.34777513365258      1.43464264158708      3.70789293252707
  C          12.36536866027341      1.12293046626965      2.95639269993325
  C           7.44293972012817      1.63467275807172      1.43578962287493
  H          14.77034800454945      5.68954073266198      5.57078254268258
  C          10.81027970558177      4.28151785729462     -0.05684494154315
  H          12.53672801062983      0.09429138807697      2.65078219826594
  C          12.74251020457150      5.78327915377281      4.85488780275134
  H           6.80798915724710      1.85240678568625      2.31129751424561
  C          11.83239415929675      3.81005183838799      3.74051529247326
  C          11.09843950950424      1.68893389130465      2.78740958267191
  C          11.68849682962071      5.18687849727618      4.16892630642469
  C          10.79619758034851      3.00235415519100      3.13018452759581
  H          10.63106500534208      2.21242703405923      0.39300041905415
  N          10.52873888896547      5.93686282654586      3.92773231649705
  H          12.59316539382291      6.77921066245759      5.25158659902775
  H          11.15118219417571      4.61025140686529      0.93099805655741
  N           9.48508042502319      3.45958116766444      2.88152143417012
  H          10.30683782132763      1.07614727880083      2.37944359094785
  C           9.96231458548367      3.00153316166848      0.02317775990430
  H          11.69957827800384      4.11558745257798     -0.67826246658848
  H           8.19924890536945      7.34366608534141      2.94768741640874
  H           7.52498638784140      9.59278974065901      2.09382553839879
  H          11.09746815440545      9.48257492644042      7.13634313640604
  H           9.92738492479532      9.67043770254902      5.00550203390175
  C          10.18379079385996      8.65360030426320      5.34166746877371
  C          11.35239761467404      8.78653227645570      6.32610273675609
  C           8.09549772659581      0.26682755219431      1.67024515498692
  Sb          8.76134514254460      4.82477682391530      4.27520901959573
  H           8.55075918125360      0.18216074737829      2.66138046168934
  H           8.86399263583631      0.05039424737873      0.91683201442470
  H          12.26345748974600      9.16280023027630      5.84727922008882
  C           9.49344174116570      2.55681541992529     -1.36971148029666
  H          11.58826716994367      7.82455702863664      6.79582092028103
  H           7.34242695238605     -0.52757926879830      1.59153917034449
  H           9.06879391790075      1.54854382343017     -1.35254740258149
  H           8.74147317215103      3.22779441566513     -1.79675365887814
  C           8.96099669894031      8.07593633508368      6.06562152214489
  H           9.18923640447296      7.07102988977389      6.44317741418662
  H          10.34433439622944      2.53853046236997     -2.06351964599230
  H           8.67319790479488      8.68799997381257      6.93177165754233
  H           8.08449751971746      7.99279127988945      5.41182887534944
  H           6.72343461650468      3.19302343265734      4.95551341320456
  
  155
  3a_non-interacting
    Fe          4.88356647281412      3.10857539687342      3.79300981015617
    P           3.16726814896993      3.20937848212741      2.52450791926931
    P           3.57087474678674      3.43006769787497      5.45626983971928
    C           3.34839016906623      4.05916727695727      0.87550630577725
    H           3.92221217498474      4.97326033313401      1.07909978739461
    H           4.00246552993692      3.42027191304873      0.26577420151482
    C           4.43840549186412      6.07768661615005      6.10873456490606
    H           5.24171952106887      5.90292515118082      5.38535226257282
    H           3.60317913704332      6.50677990436979      5.53712178384767
    C           2.08039617894060      4.39286782749173      0.08515190275911
    H           1.52401330461951      3.47529562729957     -0.14142308490346
    H           1.41540931000804      5.01891318553016      0.69292672603712
    C           4.01402114761706      4.74067353237398      6.71261523317883
    H           3.16311442216840      4.89038211185317      7.39189029550936
    H           4.83576468149930      4.33440007032191      7.31998265445168
    C           3.09961960318358      2.03032478133807      6.60727582990023
    H           2.67193611912302      1.25248968874089      5.95982105542547
    H           4.02593794021871      1.60504227596110      7.01225189188067
    C           6.56389769599526      2.44430512064861      4.87838318920356
    C           2.40448215916099      5.12017551383453     -1.22092698314895
    H           3.04534523557731      4.50550872269062     -1.86310171246341
    H           2.93526112484705      6.05836551634891     -1.02461205288930
    H           1.49538538763133      5.35863049324485     -1.78302654563455
    C           1.88516063364186      4.28062918689168      3.36681808007963
    H           2.20372126034464      5.31631233900874      3.19624681921253
    H           0.89270889629458      4.15534049944865      2.91708407674497
    C           6.02826352524004      1.69562579490272      2.75671987702937
    C           1.86310780932764      3.96900078715349      4.86541054412567
    H           1.18224508061805      3.13199977272698      5.06090432523404
    H           1.49825963660124      4.82220938573037      5.45017892958704
    C           2.13828050015182      2.33735017281934      7.75958263658169
    H           2.63105727817860      2.98884124598832      8.49063880447421
    H           1.26617514762798      2.89256681811085      7.38992757631068
    C           6.00548319459122      1.34136843982307      4.13923051814746
    C           2.19707230654294      1.69591860144716      1.99515724673619
    H           1.23360347719821      1.99745894023814      1.56269707540319
    H           2.77137334832254      1.22542373802140      1.18403807491154
    C           1.97839788744350      0.68311417124640      3.11788998947720
    H           2.92812446669893      0.53556404920439      3.64801998157324
    H           1.28102722325343      1.09938033369774      3.85725278730257
    C           7.58808274181343      4.75746515182196      4.27809904597515
    H           7.12483819317396      5.59467129857699      3.74427985319439
    H           7.55976423647294      4.98400769839524      5.34508196494097
    C           6.59558010079576      3.01041935325889      2.62710690427387
    C           5.66395992954342      0.00113634878902      4.70648529737730
    H           5.22815165107601      0.07911757198941      5.70675903370195
    H           6.56213356600024     -0.62849768453086      4.79101647534541
    H           4.94992234163833     -0.53710030645015      4.07606284691259
    C           6.86554371001694      2.43693318666410      6.34171126947555
    H           7.03240375590893      3.44386088490558      6.73461368139596
    H           7.78260311837113      1.86719984404758      6.53955296440364
    H           6.06777175706020      1.97295507826993      6.92824249352853
    C           6.93051419355122      3.46741042800722      3.95068390068282
    C           5.65498304394080      0.79066824510699      1.62648618764912
    H           4.84656064077692      0.10992725458848      1.90920241553935
    H           6.51399453983209      0.17639272565894      1.32340693941629
    H           5.32870327094408      1.35166173430614      0.74530365093393
    C           4.90597009061276      7.06618985294436      7.17600169259874
    H           5.19751825968473      8.02331963535025      6.72997234166473
    H           5.78087828465927      6.67490289153020      7.70813202430980
    H           4.11984871830211      7.26258802795516      7.91486275223847
    C           1.43972871870977     -0.65210676490420      2.60706125080626
    H           2.14103373444970     -1.10870973253615      1.89880712393652
    H           0.48358523776497     -0.52237555776667      2.08738297155372
    H           1.28360632159548     -1.36064609598993      3.42751886879025
    C           1.66809862842822      1.06058523409145      8.45820387632217
    H           1.13153285064444      0.40714388680996      7.76098089043133
    H           0.99688535761127      1.28443920419557      9.29411695448147
    H           2.51964432105877      0.49478889683418      8.85285973776132
    C           6.93060158798446      3.72141610957890      1.35447981802662
    H           6.26979023241989      3.42287126707284      0.53649078107017
    H           7.96009550886258      3.50665726935357      1.03038729083233
    H           6.83821153659244      4.80727671791989      1.46643181878802
    H          14.53074969976853      4.18444192195289      6.98312617495439
    H          14.08018272783339      1.88117939342415      7.94889386901685
    H          12.90228715831553      9.12929167230671      6.80479385591070
    H          13.37762857677281      7.88679032662157      5.64415803882997
    H          12.92212613252651     10.92633755972207      5.00020978522292
    C          13.64966366058075      4.12743175294727      6.33053108554595
    C          12.51610094917943      8.40577967066088      6.07503884449235
    H          13.41863550441091      9.73776065822302      3.79599890843772
    C          13.09406435736822      1.94966180646695      7.47124993028188
    H          13.90724943266907      4.62073752881435      5.38736374518657
    C          12.54548086868465     10.18765170681563      4.28114201009544
    H          14.03141389611079      2.15880794001016      5.57780382724160
    H          12.84773634411702      4.71005572426490      6.79857683066536
    H          11.92112902965988      7.66801256577414      6.62145769123009
    H          13.95381502674850      7.45565644604274      3.45830577655556
    H          12.43783642514156      2.49647645142312      8.15379212100140
    C          13.21860919379741      2.66888608538224      6.11898874791487
    H          12.70705614194527      0.92894324311624      7.37509469540840
    C          11.69190873489361      9.12866544793086      4.99886904573347
    H          14.60581859238872      3.13070606058249      3.66885482650922
    C          13.28434985495101      6.65253402472696      3.13113623172366
    H          11.98132804023212     10.73191325146447      3.51453621728416
    H          13.04487364433995      6.04154848576293      4.00748522887670
    H          13.84810296161660      6.02803314583327      2.42505566905857
    H          10.89087671338951      9.67035362268154      5.52133933965261
    C          13.97526852243206      2.56720347303755      2.97515819998355
    H          12.88794430766099      9.05480137883618      1.63781355889562
    H          14.16476069466957      1.49984182255171      3.13930268260958
    H          13.00587530349723     -0.20596236945217      5.10922379150025
    H          14.31442010511458      2.80302333327188      1.95783049440360
    H          13.08513408939204      7.62510043065285      0.62157085339491
    C          12.39101600075774      8.13943157278947      1.29900990291343
    C          12.01916289320888      7.22123895336616      2.47330773071994
    Si         11.77204967793976      2.54232280554151      4.87436815603605
    Si         10.81410881210885      7.98040913232512      3.75301912890893
    C           8.69629192730115      6.94964986178307      8.57496052818515
    C           9.20173208447782      4.63535237052177      9.09141893116978
    H           8.36541406552035      7.05677406688991      9.60412724618979
    C           8.62564170060461      7.99629985600932      7.69628516424650
    C           9.18012651617901      5.69033605990946      8.14913177818164
    H           8.85262271668837      4.83423540144674     10.10059050273235
    C           9.64266843444638      3.39241812426785      8.72628876361355
    C          12.48308193360579      2.91101471922027      3.12341516698164
    H           8.22138774439557      8.95628885760600      8.00573450858985
    C          12.06641774307236     -0.29194747218034      4.55083849143149
    H           9.64427559815871      2.57089727351032      9.43778811576329
    C           9.05210356934858      7.82123704440754      6.37658137927127
    H          12.40595059540584      4.00462035744488      3.01905719878308
    C           9.64835954136313      5.49109289705587      6.79809868380326
    C          10.06092754135656      3.16546635606288      7.41246659168035
    C           9.60655701518070      6.63441574092117      5.91024170655125
    C          10.10240059093389      4.16167751940263      6.44397616211280
    H          10.83720705085003      0.60262696276101      6.03493674088112
    N          10.09908741326598      6.60125637065367      4.59478739910535
    H           8.94890559167242      8.64416850300400      5.68161761808542
    H          11.66882680819823     -1.29961993800490      4.72936917321037
    N          10.57079711086828      3.81633381081355      5.16545331677507
    H          10.33767907760793      2.15946608378098      7.12344826524194
    C          11.04302270235628      0.77660065956535      4.96785710324681
    H          12.30761515725905     -0.22723240218154      3.48463626522269
    H          11.47501300618214      6.36567883611763      2.03948162727230
    H          11.51737574626176      8.43494337874614      0.71013608118690
    H           9.11292706805991     10.57073021292450      4.17817551888720
    H          10.16921556553191      9.62052442725103      2.07809011608259
    C           9.54709062735814      8.97866495318391      2.72209000527374
    C           8.58933914417388      9.90440017940047      3.48313809097907
    C          11.71371009391495      2.28959095952759      1.94502153490267
    Sb          9.67784077048629      4.82880374295622      3.59434901919164
    H          11.84340601769631      1.20305195222597      1.91528956946616
    H          12.09211837821305      2.68880803517627      0.99473868829231
    H           7.84913038834135      9.33034964477261      4.05238673704933
    C           9.71048680837636      0.59689701518438      4.22677022365593
    H           8.02904733274116     10.53784054183978      2.78286555616030
    H          10.63877886591322      2.49264407183788      1.97814779801035
    H           9.25647978454836     -0.37116483844503      4.47661393952446
    H           8.98473186015068      1.37712584175882      4.48099262141811
    C           8.74395871774172      8.04107331280168      1.80761362294395
    H           9.38334057396898      7.38235013316309      1.20829883749865
    H           9.84488400806507      0.61703046297450      3.14071780990788
    H           8.07650139804947      7.40512355681111      2.40382953511914
    H           8.11044434556711      8.60758844106386      1.11244408881221
    H           4.71202489771403      4.59930897538330      3.61916237775645
	
	137
	3b_interacting
	  Fe          6.43645208955538      2.39979666860065      6.37637313042793
	  P           5.13212030082793      1.16665603920323      5.19256725409504
	  P           4.75051791179926      3.70951976953873      6.71003550863668
	  C           5.80152563331582      0.42961331273541      3.61621193350674
	  H           6.54920168293586      1.13888903139253      3.24007310907529
	  H           6.36063492681180     -0.46802105660258      3.91603934268266
	  C           4.68317541845822      5.72182093199753      4.64258756948145
	  H           5.41791713136011      5.11727512480077      4.09615207314330
	  H           3.69382974977517      5.37516249523086      4.31811099723069
	  C           4.80641560985752      0.07059108325110      2.51140315616603
	  H           4.01858342387160     -0.58646411962407      2.90139632198923
	  H           4.30513237890377      0.98033949098248      2.15858434647552
	  C           4.85121168505357      5.49411206260226      6.14435533226953
	  H           4.10360677471290      6.09213808628469      6.68223272294016
	  H           5.83870206057392      5.86111067766043      6.45896958066747
	  C           4.05476049922553      3.96386143846663      8.42638016947156
	  H           4.04631578893787      2.97346014541614      8.89880771472542
	  H           4.79268122990704      4.56074561329369      8.98085101587481
	  C           7.84497093913559      3.16978389751820      7.73649731904076
	  C           5.49746515569147     -0.61744646873822      1.33344615848063
	  H           5.95922589101413     -1.56071547381881      1.64600969620505
	  H           6.29140181393907      0.01647407388490      0.92147109876347
	  H           4.79120795685742     -0.83797564934621      0.52612073732735
	  C           3.67568977245688      2.19884021716136      4.62911033093246
	  H           4.01854021575900      2.82420225280128      3.79603045811825
	  H           2.85576720220170      1.56968979521348      4.25972301084660
	  C           7.40353566884419      0.90800833244076      7.51491739516226
	  C           3.23554143335303      3.07548342692035      5.80192012509461
	  H           2.67793902012299      2.47326223165454      6.52714006828494
	  H           2.57265173658540      3.88949145095017      5.48454904801495
	  C           2.67141112557409      4.60609649820785      8.56517915242157
	  H           2.65171688199794      5.58811116211569      8.07798293590482
	  H           1.92132077816791      3.99332010947625      8.05113987788364
	  C           7.16340362859129      2.04699887488626      8.33327520273834
	  C           4.27980813262142     -0.35686548346391      5.87524310042065
	  H           3.62962191916883     -0.78597110143314      5.10069113872294
	  H           5.07189822473213     -1.09427592019045      6.05715726538427
	  C           3.48623786556760     -0.14154287012862      7.16467803291860
	  H           4.06454984433396      0.50459729955409      7.84021327624855
	  H           2.55861697402710      0.39962224542760      6.94065627265845
	  C           9.47602609775763      3.47101264318735      5.74021261472427
	  H          10.18278654566108      4.03847088860141      6.35606825553037
	  H          10.05697415930775      2.81580297719471      5.08785096406501
	  C           8.23252672665493      1.30682946330627      6.40735794413871
	  C           6.54392387403699      2.00502258874904      9.69334158930452
	  H           7.27435086834609      1.64084803802235     10.42987872752306
	  H           5.68147870606826      1.33150765911039      9.73240756157160
	  H           6.21298419663210      2.99084562757142     10.02711858739153
	  C           7.99577920770075      4.53781110087935      8.32027626707356
	  H           8.91205424301406      4.61544805402357      8.92310886665053
	  H           7.15386637868875      4.79941495377109      8.96839843128808
	  H           8.05794122958682      5.30427602734834      7.53944897033561
	  C           8.52693415332549      2.69403827496604      6.57611612602118
	  C           7.05799945219411     -0.49836989545823      7.88299414416317
	  H           7.04551821728218     -1.15845679278642      7.01187121779695
	  H           6.08526184491112     -0.56730268143601      8.37743778692348
	  H           7.80887374852281     -0.89752212403767      8.57909734642189
	  C           4.84162094254498      7.19737894703409      4.27685188726393
	  H           4.12329639981068      7.81580818840263      4.82741985507529
	  H           4.67566054323682      7.36735067724599      3.20718817709710
	  H           5.84843033675231      7.55480445282935      4.52311026331001
	  C           3.13693761917764     -1.45801161351340      7.85842903261197
	  H           2.54435073256074     -2.10372512958678      7.20046189801194
	  H           2.55794476206424     -1.28811364025005      8.77236277895416
	  H           4.04341023625652     -2.00993900192971      8.13225557567836
	  C           2.27171095313989      4.76495940780197     10.03330525648259
	  H           2.98050261974849      5.40923247921246     10.56545025352480
	  H           2.25865179966088      3.79485139779799     10.54259835669697
	  H           1.27565333273256      5.20942882940960     10.13013183782234
	  C           8.85871553564351      0.41279240927466      5.38598336787970
	  H           8.90934403029313      0.89209625608819      4.40335991270152
	  H           8.30053079738979     -0.52041278892723      5.27221642440652
	  H           9.88508832150154      0.14588962299187      5.67517639447550
	  H           6.57084339560795      3.15658278889539      5.04493681983386
	  H           4.46852048065219      5.05882811179343      1.40058311770010
	  H          10.03770251946572      6.92759745692981      7.12093077041265
	  C           4.67332168988574      4.07894914336574      0.95485557615820
	  H           3.78480918012974      3.45591968927787      1.11657831127030
	  H          11.48245058531223      5.99217130183049      6.72603062022737
	  C          11.12200935182883      6.99840968289238      6.96621371099412
	  H           6.07206728710961      2.43387447748245      1.15710792081355
	  H           4.77474843807338      4.22332591391452     -0.12656319752410
	  C           5.92789691789611      3.44470953538327      1.56574481467513
	  H          11.16880228836690      9.00020721931269      6.13322299885366
	  H           5.79046275781870      3.30255191305555      2.64634981470632
	  H           9.88143448861239      8.44464879679379      1.33303464131088
	  H          11.56773606380755      7.29487457969508      7.92252283000152
	  C          11.46399357668019      7.98244873594551      5.83993617129179
	  H           9.55927825188613      5.76514214293345     -0.52917047617996
	  H          10.86119187854307      6.97863589858698      1.20427010916313
	  C          10.90531771380325      8.05611115270003      1.39584730477204
	  H          12.55183608410412      8.02675526225025      5.69752339321858
	  H           8.45701801211161      2.88098571416139     -0.41073440880982
	  H          12.56310796004900      7.96066463119602      2.78420211565969
	  C           9.66100666827854      4.67656347804730     -0.60065725799473
	  Sb          8.49246970874924      4.95398325194527      4.48290120357480
	  H          10.43484845923306      4.37242886466227      0.11193722796672
	  C          11.53204072262475      8.33457546737127      2.76767704975605
	  Si          7.56237080140683      4.37285114302250      1.36139502622653
	  C           8.33207926229003      3.96598179354520     -0.31045485844578
	  H           7.34482386458304      6.75088098743966     -0.67762180798654
	  H          11.48064833536573      8.51558385221516      0.58409569464224
	  Si         10.57426785973814      7.58045813989355      4.20839980709026
	  H          10.02858957413474      4.44624478626806     -1.60693269184298
	  H           8.28917602637974      6.67580662596127      1.66180602002767
	  C           6.71139261168706      6.91747685020565      0.19980852093768
	  C           7.30002283161716      6.24684032306353      1.44988387194323
	  N           8.63555024282159      3.93972174963755      2.68513165934539
	  H          11.60530690802571      9.41722151513047      2.94574658917577
	  N          10.31971517669192      5.86304648041724      3.94387238830219
	  H           7.58272317173739      4.24703835903598     -1.06661743228889
	  H           8.19520290314482      7.99450501341201      3.56293094736469
	  H           5.71472350784284      6.53592572204030     -0.04084796052793
	  H           6.62271766874513      8.00163412175245      0.33628738742656
	  C           8.86492516374124      8.38994999939386      4.33641064812679
	  H           7.93156112517876     10.36814227042390      4.38618831260759
	  H           6.67901480085639      6.48601968535520      2.32393075623677
	  C           8.91894523680468      9.92179097740956      4.22370125629546
	  C           9.82717869009256      3.22458685891349      2.49257135430282
	  C          11.34799793962953      4.98411518813293      3.57802591235074
	  H           8.40930074202570      8.10969834079279      5.29767635392873
	  H           8.73631879024018      1.59735489918169      1.66794146046962
	  H          12.83885147436692      6.22982705332781      4.46662836429356
	  H           9.60071841554474     10.36400442291831      4.95892895440768
	  H           9.26124020645033     10.23464157129284      3.23175489765793
	  C          11.11839426987462      3.72741484097470      2.89010399830519
	  C           9.73100953308141      1.97586103781956      1.88960424907471
	  C          12.66230711515329      5.32274461917140      3.89903406571818
	  C          12.26396088716154      2.91297725007737      2.57114017999820
	  C          10.85914158953808      1.21031098515750      1.57301823598509
	  C          13.76080988718610      4.52951768131230      3.55249784332839
	  H          10.73752218788765      0.24777573394604      1.08363078517486
	  C          12.10525103393049      1.67418376936468      1.90366025008692
	  C          13.57106669512681      3.34002062662779      2.90054055276217
	  H          14.76014919953927      4.85667504171660      3.82675755527489
	  H          12.99526586817691      1.09522474296821      1.67336045094247
	  H          14.41080460851703      2.70385458726617      2.63587223769660
	  
	  137
	  3b_non-interacting
	    Fe          4.86279860849386      3.15646254464175      3.83028560219638
	    P           3.03088028375232      3.53662198916736      2.79886587274293
	    P           3.73535004865077      3.12474234178527      5.65203381376617
	    C           3.07472883731413      4.73837728370393      1.37396422357938
	    H           3.65301684738660      5.59848381532790      1.73800514775726
	    H           3.68715923413762      4.27297362705273      0.58925518884860
	    C           4.65314524510219      5.60436423038735      6.74011235519385
	    H           5.39466017684441      5.60687479665742      5.93423991978055
	    H           3.76331004621052      6.10533734735601      6.33262210625435
	    C           1.74629263150680      5.20898812510617      0.77657767914773
	    H           1.19239938489409      4.35480637266140      0.36859757791019
	    H           1.11575115067187      5.64232412701894      1.56309377646096
	    C           4.30928795420922      4.16017975398117      7.09801232732913
	    H           3.53483334863760      4.14363006923709      7.87750307533802
	    H           5.19455018043371      3.66418633539084      7.52153849609045
	    C           3.37831405277907      1.51120373896665      6.53000214032613
	    H           2.89485551792612      0.87080658092484      5.77901122283720
	    H           4.34320520641850      1.03919178097918      6.75157346844514
	    C           6.61057184907169      2.22938893992794      4.55902101164810
	    C           1.95970562389384      6.24435473610893     -0.32883510567960
	    H           2.56458093896474      5.82895921810272     -1.14284099178486
	    H           2.48445625220628      7.12547896564328      0.05681244749720
	    H           1.00757736406769      6.57844954632068     -0.75445870600531
	    C           1.86180986017141      4.39476892898047      3.98071106112855
	    H           2.18322480851063      5.44311365175985      4.00959415523055
	    H           0.82711672119604      4.37076967708350      3.61775616251535
	    C           5.85928739858716      2.01684380343774      2.38306492689244
	    C           1.98307500513419      3.76071133373723      5.36812774168074
	    H           1.31328367338671      2.89552733399769      5.44322079453827
	    H           1.68911314663490      4.46136932546998      6.15924730759227
	    C           2.53181674762120      1.55297438041667      7.80584381063584
	    H           3.08709017226957      2.06117939835404      8.60272796835488
	    H           1.62068447130332      2.14228106583947      7.63892657653496
	    C           5.95123936860472      1.34096719378139      3.63878901323942
	    C           1.97286013104845      2.18665606839832      2.04415151414614
	    H           0.98030181201467      2.58667891874181      1.79759599597022
	    H           2.44787412858829      1.91439877502913      1.09055396685445
	    C           1.84242202993385      0.94461213316640      2.92367866642876
	    H           2.83850242684545      0.67014859835177      3.29335433179731
	    H           1.24516791855594      1.18430363445284      3.81371966247248
	    C           7.67533440340267      4.59500474345693      4.42154277320946
	    H           7.30528801774845      5.55361300124217      4.04272523120622
	    H           7.65607591594428      4.63135003903205      5.51247949069009
	    C           6.45633125608055      3.31753852511693      2.51398055145958
	    C           5.61010191532574     -0.09040681273051      3.90267920465286
	    H           5.25773123816412     -0.24437758236328      4.92691166845122
	    H           6.48804092246328     -0.73723353978089      3.75767720983517
	    H           4.82789653704891     -0.45201655193970      3.22867955955334
	    C           7.05440129266144      1.88246757094216      5.94268519982097
	    H           7.11050571086423      2.75967578917928      6.59312769253361
	    H           8.06173478855676      1.44741358894137      5.91961446247891
	    H           6.39663348176238      1.14748662932382      6.41396251066162
	    C           6.91965989549613      3.44304409655991      3.87109316279009
	    C           5.35478525939774      1.41015529028057      1.11260653855913
	    H           4.54102950906017      0.70324318123218      1.29974962214411
	    H           6.15768915256557      0.86217878897827      0.60090030716748
	    H           4.98528065839898      2.17018841623371      0.41786169685574
	    C           5.18224351616721      6.38225865509962      7.94410116114067
	    H           5.43628608577939      7.41213867022261      7.67146917469177
	    H           6.09246503045560      5.91536423595972      8.33786826555179
	    H           4.44355791516214      6.41796336635971      8.75374309431023
	    C           1.20480830250100     -0.23231207667415      2.18727711008082
	    H           1.80752195358556     -0.52087556107263      1.31805490765534
	    H           0.20253922852375      0.02180037425572      1.82377225427170
	    H           1.11385802244400     -1.10916864541293      2.83730253098006
	    C           2.14906244123077      0.14855742761538      8.27551270017054
	    H           1.55068323874386     -0.36901028223892      7.51718067616588
	    H           1.56504663660943      0.18040432216438      9.20140691619779
	    H           3.04285955700269     -0.45746946782578      8.46192519538382
	    C           6.70055718900342      4.31512013724928      1.42684673263582
	    H           6.00859660077910      4.18196617667607      0.59103392000277
	    H           7.71877035705289      4.22440112938329      1.01932710393506
	    H           6.57779567520367      5.34073860909980      1.79033561902908
	    H           4.72290290834546      4.65179719667787      3.98887031608083
	    H          13.89755597494067      1.40964460328339      2.09279416081201
	    H          14.25388728755630      6.73938957846040      1.50408097514120
	    C          13.46267841308666      1.24783747173079      3.08509425257482
	    H          13.04566154186265      0.23452528924947      3.09725825298751
	    H          13.02896382226562      8.00913565335586      1.45886049461888
	    C          13.56919131356006      7.32763818124654      2.12483978022380
	    H          11.63023881734108      2.29724853716564      2.61502880323768
	    H          14.28297341084297      1.27408503952308      3.81004845557606
	    C          12.39187510382672      2.30328860389020      3.40512477390685
	    H          12.03229867422063      5.80575605368755      2.20361150731049
	    H          12.83777692884710      3.30662308699095      3.37461892961330
	    H          10.01223367270920      7.30233129332976      1.33786523305395
	    H          14.18188656451928      7.94058215911503      2.79487776261657
	    C          12.60384935249594      6.42603537180549      2.90762633214109
	    H          10.31861234864213      0.22048738896634      2.88358835749492
	    H           8.95467159793891      8.71409959741177      1.43007790949225
	    C           9.49039262930928      7.97189830420810      2.03242220830470
	    H          13.17106520646552      5.71736995116987      3.52827068171703
	    H          11.50202061983451     -0.43777682839158      4.99104002824125
	    H          11.18168303745216      9.25869680232466      2.48652789218860
	    C           9.77306798117825      0.18740865140013      3.83297178471678
	    Sb          9.76729297329182      4.46928095717596      3.76778761789112
	    H           9.23320942057181     -0.76573421321503      3.86606621828800
	    C          10.46253644102734      8.62485231552349      3.02467627739214
	    Si         11.58358602130004      2.02857637192333      5.09493209443318
	    C          10.72623695288218      0.34061009984125      5.02903789253571
	    H          14.09127819699698      3.71073166596869      5.56645467742133
	    H           8.73658516774183      7.37400993340800      2.55963412838608
	    Si         11.42973239007773      7.36598473385861      4.05585704893659
	    H           9.02029016766528      0.98498118915822      3.80511998792435
	    H          13.66511295751615      1.27767671952358      6.15512996978700
	    C          13.62428705817489      3.42443430803090      6.51621444676454
	    C          12.93386258708416      2.05706690730894      6.41259058566379
	    N          10.46544844673200      3.36407227684379      5.37419065415173
	    H           9.91414423394849      9.30511199764159      3.69032889540901
	    N          10.38665183093932      6.16023573631623      4.78834223646954
	    H          10.18054438196421      0.15863468012757      5.96402778925635
	    H          13.17000883951598      8.88657993024125      4.84133005007712
	    H          12.90370963133606      4.20774639433973      6.77355583860532
	    H          14.40817169487789      3.42683016690437      7.28168928878350
	    C          12.44098978443958      8.25818097491870      5.37412343243076
	    H          13.81101578246052      6.61161568071647      5.82884435890560
	    H          12.52758011155786      1.77103790739031      7.38959751563917
	    C          13.16415762031203      7.32391295448521      6.35318389832103
	    C          10.06497611318506      3.78439101169430      6.65333918466363
	    C           9.84797581417909      6.28007274155303      6.07766803419588
	    H          11.80206076580189      8.95662811786074      5.92779014487578
	    H          10.14437250930914      1.78525299018281      7.39588399900815
	    H           9.42985713694597      8.34575259158981      5.77743335434518
	    H          13.79146962615513      7.88421027111491      7.05531677217884
	    H          12.44614869221374      6.74203188778097      6.94065189936001
	    C           9.74332756115377      5.15773121278080      6.98202254704237
	    C           9.95226040953606      2.82088475950068      7.65263740841968
	    C           9.41922075506562      7.53387495604081      6.49796383676561
	    C           9.28640471695211      5.43560012623931      8.32096094016004
	    C           9.54889130700713      3.12174874721786      8.95669541224299
	    C           8.98056412413712      7.77888201324864      7.80434440991452
	    H           9.48110954911660      2.32380477661040      9.69111912930196
	    C           9.20543350373957      4.40625912482250      9.28659830930015
	    C           8.92703626969677      6.74997209316008      8.70574503876906
	    H           8.67504877921735      8.78190584123042      8.08938220124289
	    H           8.86547228157009      4.65712506097983     10.28739871029376
	    H           8.59337370009288      6.91736514654360      9.72605695272813
		
		137
		3b-Cl_interacting
		  Fe          6.32338100455815      2.20042803280757      6.13842555682736
		  P           4.70347729197824      0.93697317719831      5.36293329969813
		  P           4.77095654763294      3.66131107962197      6.69347672418824
		  C           5.05110050982232     -0.04465601887008      3.81978205022330
		  H           5.73761686343610      0.56362855227047      3.21820574481562
		  H           5.61646854978965     -0.93106038803543      4.14259698654852
		  C           4.16325470844785      6.09222111142281      5.17513309804111
		  H           4.03335548796608      5.43849882868664      4.30315673041069
		  H           3.17216756629468      6.22118700085467      5.63084865203114
		  C           3.85553696271491     -0.47361654442209      2.96539426443713
		  H           3.13338703194837     -1.04164010917112      3.56580466163232
		  H           3.32939056337091      0.41645828542530      2.59962852277212
		  C           5.12308918419519      5.42760579539067      6.16154719000788
		  H           5.21515849125587      6.03827103779069      7.07034270535006
		  H           6.11644472176298      5.39591879043055      5.70198785874343
		  C           4.23630547202725      3.93589972242842      8.45675088281262
		  H           3.99906348545780      2.95189365507408      8.88302142800072
		  H           5.11102164525301      4.30794172050215      9.00559289305881
		  C           7.88100768469349      2.92067608676434      7.39786304693571
		  C           4.30086040847867     -1.32170272631868      1.77344914066345
		  H           4.78861137316407     -2.24414351443263      2.10795056145400
		  H           5.01875062466315     -0.77330494049454      1.15324682158101
		  H           3.45134105927346     -1.59951816346217      1.14103225574636
		  C           3.31149667163980      2.07787306817257      4.86070863044042
		  H           3.60477013508676      2.52308920191311      3.90421216043914
		  H           2.38123440737835      1.51739108351834      4.70571768563548
		  C           7.42044736621057      0.67813384753705      7.03343342701018
		  C           3.12672356030203      3.16342131398728      5.92408646065758
		  H           2.52478939859565      2.76997884936587      6.75061939023765
		  H           2.58705094562051      4.02636029773884      5.52191129675388
		  C           3.06271463550128      4.89753574360503      8.66616851478504
		  H           3.30188762809172      5.87811242165490      8.23660862941807
		  H           2.17739849189644      4.53526462632555      8.12959321949498
		  C           7.23698714714667      1.75483961535852      7.95885168350234
		  C           3.82519078959122     -0.35797263086223      6.37920091738249
		  H           2.95396688274968     -0.71357311447304      5.81331923170215
		  H           4.50838374810079     -1.21264476259578      6.46329373116970
		  C           3.39961311320155      0.09504052539320      7.77582512171073
		  H           4.22935651520399      0.64339012657575      8.23924103008089
		  H           2.56870016617536      0.80721945827344      7.69676117641574
		  C           9.38430092728881      3.37377692032029      5.33912450606254
		  H          10.12955025079646      3.85626891671527      5.98436997442818
		  H           9.92686562674510      2.74677752572435      4.62745060635007
		  C           8.13637390483115      1.17301947414914      5.89493512504900
		  C           6.75907319513288      1.62234021081734      9.36906334579189
		  H           7.59450873677856      1.34418117742321     10.02720437049731
		  H           5.99300678906689      0.84901094841886      9.47616779518834
		  H           6.34316519473013      2.55704554398133      9.75200501583526
		  C           8.08356560843620      4.23934557967208      8.07037671807741
		  H           9.05262357767394      4.26647040029911      8.58843239004248
		  H           7.31187038221067      4.44497497959276      8.81697878669557
		  H           8.07837753066825      5.06223761996696      7.34897941990138
		  C           8.46483746384581      2.54877819489634      6.15976012928970
		  C           7.09998676984736     -0.75473624420718      7.30771512635288
		  H           6.91210995334748     -1.31914412203894      6.38970209486579
		  H           6.23040833083237     -0.86159573692620      7.96164688083510
		  H           7.95030170228101     -1.23196388179646      7.81334418506577
		  C           4.69908307678891      7.44745060899408      4.71203827966067
		  H           4.84073370362984      8.12760268185009      5.55992289200042
		  H           4.01344817005138      7.92638110577912      4.00529284425808
		  H           5.66741010772302      7.32631613658774      4.21311813339788
		  C           2.97916670547308     -1.07550158485304      8.66298372838140
		  H           2.14409061440990     -1.62797154627680      8.21798227058176
		  H           2.66558168677128     -0.73298507568259      9.65455738250794
		  H           3.80746714617561     -1.78075953836669      8.79779789029205
		  C           2.72423380103701      5.06107218770013     10.14860659300092
		  H           3.58034375882176      5.45809075232641     10.70536576234943
		  H           2.45314267336743      4.09899615744200     10.59759659563050
		  H           1.88336637588716      5.74740393192073     10.29171531789037
		  C           8.61509856839334      0.40305175214981      4.70855279673969
		  H           8.48955918981448      0.98452209339068      3.78860817107447
		  H           8.06742811783155     -0.53561174690064      4.58952243465991
		  H           9.68194901294614      0.15665990860741      4.79885758424695
		  Cl          6.30012762937272      3.15369949405409      4.00154847094532
		  H           4.97911399511412      3.28882610452307      1.30054255028754
		  H           8.99827061743442      7.49605059319764      6.85076586163124
		  C           5.46502649588066      2.76817440367712      0.46886018050541
		  H           5.03783986490051      1.75873641445666      0.41890806378475
		  H          10.27129541323174      6.28454999366134      7.03553083087068
		  C          10.05858563328334      7.35764812457476      7.09920497541387
		  H           7.44349016816264      2.24334857635348     -0.22468260584626
		  H           5.18766658195668      3.27972548604406     -0.45885026954336
		  C           6.98769432517753      2.71763719596508      0.65683148516797
		  H          10.78891085198626      9.22211341805507      6.25657693979921
		  H           7.22157297358697      2.07140705087599      1.51253588583358
		  H          11.17150782300292      8.30224083408888      1.35732056097688
		  H          10.19112322279467      7.66174340494803      8.14420494908609
		  C          10.96500162775405      8.14281810004615      6.14398574936963
		  H           8.92545999587384      7.03684087244654     -0.11563679361407
		  H          12.16520563226812      6.88482913178101      1.70400612595748
		  C          12.10405007472172      7.97114903283775      1.82861444941158
		  H          12.01743623352712      7.98702363067080      6.41781900478641
		  H           9.41026614812780      4.10717700965570     -0.96407495611333
		  H          13.09622413044485      8.00605980370474      3.75465938244678
		  C           9.55640576939129      6.20697875071213     -0.45700271607081
		  Sb          8.60777878681016      5.06728010268886      4.14655422536402
		  H          10.34820691448840      6.07568834512110      0.28677013883087
		  C          12.15193570022660      8.34837426263387      3.31402030371555
		  Si          7.87567797265209      4.37834548509167      0.96909725684116
		  C           8.75102455336187      4.91269451546070     -0.61725889657129
		  H           6.44677967407252      6.72086464703670     -0.49652306784636
		  H          12.93392697736613      8.41776249463004      1.26934403975956
		  Si         10.70399315658209      7.68132361940165      4.32186546508044
		  H          10.02780350174860      6.51704880717069     -1.39681165345931
		  H           7.24081951179129      6.57684492563071      1.88437827837024
		  C           5.81494071431650      6.30155759688603      0.29343960792978
		  C           6.65742734468955      5.75013693368163      1.45451345484428
		  N           9.06952621070284      4.30564736174079      2.26840783901739
		  H          12.14940363753644      9.44201236434496      3.43270446132467
		  N          10.50363102758224      5.96093382445906      4.07212471181833
		  H           7.98332823342145      5.02526969176406     -1.39726491955310
		  H           8.85387667604081      8.09822629662086      2.74325197019455
		  H           5.19022702296974      5.52802918474728     -0.16261440679233
		  H           5.14694867516023      7.10004140000903      0.63666053094818
		  C           9.10006639550476      8.50436374282287      3.73486000946868
		  H           8.21574581390106     10.47248728997738      3.36468596389651
		  H           5.99943730154024      5.39944172383695      2.26071185380436
		  C           9.17595490228760     10.03647277507061      3.66228859353946
		  C          10.29755077762877      3.64464741679304      2.13910869705023
		  C          11.57430574826527      5.09562916585494      3.82859499098145
		  H           8.26946321389737      8.20833286198583      4.39093191513726
		  H           9.47729103814838      2.25969175647537      0.73112819757032
		  H          12.78863233245666      6.07575107249091      5.28034009219389
		  H           9.44687985227580     10.47468276140219      4.62950045112851
		  H           9.92469334927115     10.36457419728448      2.93373769112449
		  C          11.48784389343013      4.00708241043023      2.88302134085365
		  C          10.37634981625363      2.57255297504918      1.24989528416044
		  C          12.76419727563620      5.29700990855655      4.52376558230956
		  C          12.68158511740741      3.23037216719486      2.66017924203051
		  C          11.55842112361447      1.86097805186044      1.02129651646169
		  C          13.91077908289762      4.53088640263208      4.28805342518370
		  H          11.55578834925476      1.04195287832369      0.30692476484007
		  C          12.69438558678318      2.17523241708288      1.71868759535386
		  C          13.87461179687578      3.51868415311521      3.36584523352138
		  H          14.81903632620613      4.73730346557456      4.84805680019201
		  H          13.61668893952875      1.62088879793836      1.56983727638174
		  H          14.75366874870640      2.91260469856935      3.16543515989416
		  
		  137
		  3b-Cl_non-interacting
		    Fe          4.85096071556109      3.41224582853557      3.85093206144829
		    P           2.91592181197244      3.41822885070727      2.78605062849405
		    P           3.64972013122642      3.42473792999057      5.69135481605618
		    C           2.75675499202864      4.63527887703771      1.38200784899481
		    H           2.93690823781182      5.61745810602030      1.83242072053817
		    H           3.61753856361807      4.45379311481523      0.72285192700507
		    C           5.02104946620277      5.46603821806568      7.20447397305188
		    H           5.83084052893027      5.35013840409032      6.47726668888001
		    H           4.38524283780186      6.26064405961949      6.79924687376376
		    C           1.46156699993887      4.64104652814763      0.56752841212901
		    H           1.36594635130221      3.71301237845647     -0.00889907959490
		    H           0.59095761548304      4.68122640364896      1.23621535055720
		    C           4.23008588155714      4.16259642462253      7.29917740987162
		    H           3.34931720242132      4.30268207477601      7.94199168838203
		    H           4.84722800898625      3.39255293733916      7.78402969712852
		    C           3.02197097502361      1.78299230291760      6.31734576440205
		    H           2.67725556050384      1.22064776861692      5.44191240516700
		    H           3.90524564576374      1.24437497597721      6.68816361363210
		    C           6.55773964092481      2.47250980980600      4.69759746149984
		    C           1.41353544781638      5.83270309023859     -0.39055980271599
		    H           2.26202334727902      5.81106936514151     -1.08359888463373
		    H           1.46089993783340      6.77862926482349      0.15948607722273
		    H           0.49341454147527      5.83071805940889     -0.98453065577398
		    C           1.53237454151040      3.89989711158697      3.97444598000293
		    H           0.89001261393287      4.66189054961202      3.51849437961561
		    H           0.91453795834421      3.00544293656818      4.12371737890790
		    C           5.89823933395617      2.17244742961998      2.49831177009562
		    C           2.09722278144393      4.37725511005158      5.31552552430841
		    H           1.35822755193554      4.28874369231859      6.12056301233957
		    H           2.40647079683733      5.42480427561216      5.24742861250533
		    C           1.93620306381764      1.77524407606144      7.39598085218731
		    H           2.27607838984482      2.32403255083127      8.28224624433519
		    H           1.04233301227791      2.29555369133505      7.03032374812599
		    C           5.88576396972650      1.56948544580058      3.80050086490068
		    C           2.15184151472647      1.91865385525910      1.97550969078048
		    H           1.13808305301861      2.19182581638624      1.65286800957485
		    H           2.72233503926640      1.71910209137001      1.05927889832119
		    C           2.09175273401415      0.65761230249851      2.83297095098522
		    H           3.06747093312284      0.48887146035123      3.29946277115968
		    H           1.37917524133672      0.80460765964937      3.65544082918619
		    C           7.75416781036789      4.75848755435072      4.46956273188484
		    H           7.38668094913600      5.71632549219951      4.08561188458913
		    H           7.77137416644134      4.80956520731558      5.55920060769590
		    C           6.53587444561704      3.44220262524852      2.59115517970281
		    C           5.55588736573932      0.14672920118129      4.12785064647656
		    H           4.93392819348124      0.05142085845397      5.02299112477369
		    H           6.47844414930104     -0.42184746208492      4.31146455698909
		    H           5.03381872051538     -0.35062828931778      3.30654137263514
		    C           6.92010614722879      2.16266932704638      6.11260838910381
		    H           7.04815401380205      3.06491682420961      6.71748284813152
		    H           7.87676341063294      1.62405109595280      6.14354574146829
		    H           6.17373046651305      1.52491714940662      6.59591729090696
		    C           6.96415069766820      3.61698433454492      3.96108433579516
		    C           5.47721742436334      1.51252444959065      1.22563723573018
		    H           4.73924630738097      0.72476476505419      1.39725612476785
		    H           6.34723501371696      1.04693091150320      0.74335670279824
		    H           5.05319881516797      2.22682082379522      0.51361770589811
		    C           5.58587729033965      5.87733744298266      8.56278093633154
		    H           6.14229461310931      6.81666820355629      8.48591819826150
		    H           6.28027918410848      5.11871825328805      8.94479061323830
		    H           4.78856630400124      6.01040354487908      9.30412517231897
		    C           1.67902630855094     -0.57173358255095      2.02427873223751
		    H           2.40283777340068     -0.77384575283978      1.22616498110967
		    H           0.70069073978294     -0.42472110281267      1.55300622479364
		    H           1.61824615108067     -1.46405065115603      2.65606572955842
		    C           1.55773314520236      0.34870634500702      7.79752235882738
		    H           1.18847920110127     -0.21650199444757      6.93400833845056
		    H           0.77445445007426      0.34325244283584      8.56257388769433
		    H           2.42377125929756     -0.18884623317194      8.19966055726864
		    C           6.81074938280747      4.39711941561694      1.47651673208627
		    H           6.15386929957107      4.21253100282470      0.62156491974977
		    H           7.84621602737702      4.30699401660494      1.11729682822311
		    H           6.64569673129991      5.43007013109991      1.79951817718896
		    Cl          4.67928999902132      5.76842502527789      3.81462712304410
		    H          13.75434518213383      1.35050099738934      1.96316011812568
		    H          14.28058111854722      6.74967587600919      1.40790940748330
		    C          13.33711239139355      1.19129859452140      2.96343672968596
		    H          12.87952854184867      0.19556691570137      2.97092823065372
		    H          13.09426346590728      8.05611585274674      1.43162692099612
		    C          13.63489486136178      7.34364670293437      2.06400819612217
		    H          11.53640055238989      2.31500362724777      2.55358460286434
		    H          14.17532761626249      1.17244862653904      3.66787099632299
		    C          12.31783725171806      2.28424512682481      3.32352175562901
		    H          12.05252152649902      5.87138719652304      2.15878438133150
		    H          12.80140427508402      3.27008832354810      3.28868449700728
		    H          10.06845361668010      7.42368614053235      1.39066509103546
		    H          14.28746188973184      7.92231732749565      2.72678689758874
		    C          12.66785570925950      6.45376828676311      2.85808929914030
		    H          10.07506523120972      0.37917357455607      2.85335039917319
		    H           9.04463264784089      8.85518799905359      1.53881624972924
		    C           9.57953954051203      8.09000039982650      2.11198732873080
		    H          13.23184797806489      5.71155965256383      3.44139361920556
		    H          11.34593093966835     -0.42894756657517      4.87372438591765
		    H          11.30781128396217      9.33581367749290      2.54325833072315
		    C           9.58649743609119      0.30587383234888      3.83127768502319
		    Sb          9.82587561418429      4.56685688574211      3.77779912960692
		    H           9.03112808736324     -0.63895416330372      3.84610110794691
		    C          10.59211550970467      8.70439796090514      3.08897080092645
		    Si         11.54602940294069      2.02746742874344      5.03386515312365
		    C          10.60941800283312      0.38128203058272      4.97501528202014
		    H          14.13542799281641      3.59308265545765      5.44728379612619
		    H           8.82448895546291      7.50097536391301      2.64688291077876
		    Si         11.56333604041434      7.40658298464190      4.06460422227018
		    H           8.85093538965762      1.11813982030407      3.88962432485083
		    H          13.62181776511591      1.17337619690542      6.02797404883622
		    C          13.68388929952227      3.31714323080131      6.40755776308338
		    C          12.93275589014696      1.98126131093709      6.31207407882087
		    N          10.49633628738520      3.40596866242469      5.35652993089337
		    H          10.07502827187499      9.38126539724920      3.78230381104944
		    N          10.51731632992457      6.21352787570738      4.81662275219432
		    H          10.10615801421845      0.19716784412740      5.93316670376482
		    H          13.37768127789609      8.85880820320012      4.81466317150191
		    H          13.00491692302183      4.12757864591490      6.69276885096842
		    H          14.48859080762591      3.27823389100645      7.15003393729710
		    C          12.64859426222234      8.24225403279140      5.36095318285735
		    H          13.99007937246098      6.55155152641326      5.73427433304714
		    H          12.54069357797872      1.70466594453864      7.29753796484689
		    C          13.37668120850073      7.26622950968026      6.29463882751500
		    C          10.14024509923427      3.82012266755203      6.65075038153699
		    C          10.01237740338749      6.33191235196346      6.11983638184098
		    H          12.05372796560795      8.94894214496464      5.95201266836867
		    H          10.16071847140200      1.80744186834471      7.36018301383720
		    H           9.66337680240278      8.41619903713340      5.86181643103945
		    H          14.03872305453644      7.79349617069266      6.99049984727720
		    H          12.66201255980766      6.68810827980390      6.88981439074646
		    C           9.88372708833363      5.19970250210095      7.00865178616475
		    C          10.01245353118421      2.84517119709042      7.63696271614565
		    C           9.64238684970867      7.59380355368724      6.56973347165046
		    C           9.46877564431997      5.47269778299576      8.36200422398968
		    C           9.65313458615740      3.13997949164427      8.95538563512690
		    C           9.24349404598566      7.83366283536615      7.88956457640714
		    H           9.57263275661220      2.33353801885422      9.67922757015681
		    C           9.36991099124773      4.43152887169903      9.31326476054224
		    C           9.17066442983999      6.79297352161266      8.77595042016074
		    H           8.98256292822487      8.84282479921178      8.19624905946872
		    H           9.06493628541140      4.67972989359466     10.32595038520023
		    H           8.86562506327980      6.95545228289970      9.80590520115468
			
			137
			3b-F_interacting
			  Fe          6.46478863818608      2.38889082747541      6.38780018320729
			  P           5.10899871147202      1.10229095064910      5.24619617039897
			  P           4.73918913266622      3.70286999208905      6.76296608974851
			  C           5.80631094433013      0.40981171538834      3.67216356101523
			  H           6.54105018761653      1.14710905809388      3.32395044321130
			  H           6.37554173552619     -0.48558801514507      3.95941352534829
			  C           4.55971654603511      5.74481471373724      4.69892058948974
			  H           5.18402560356188      5.11407800638232      4.05643674313598
			  H           3.51651841113542      5.47009997750037      4.49946982977423
			  C           4.82272397292642      0.06395254296737      2.55209842898312
			  H           4.01471529456772     -0.57620528155313      2.93005101596534
			  H           4.34979534290570      0.98373899293331      2.18750476985239
			  C           4.90644226763274      5.47115259698659      6.16480857375239
			  H           4.29799826373820      6.12072923642638      6.80853482072125
			  H           5.95630199271356      5.74547007774947      6.33660707784790
			  C           4.04924450778264      3.97225411323261      8.47055557298566
			  H           4.03006623672176      2.99111277171717      8.96145886140708
			  H           4.78448622171792      4.57654416322813      9.01979386290590
			  C           7.86574898162868      3.17762573696722      7.75354695129494
			  C           5.52295435604699     -0.64353721142766      1.39164734097399
			  H           5.94387198051570     -1.60260859240812      1.71361648008917
			  H           6.34790193780362     -0.03508275466123      1.00459572919480
			  H           4.83150523670171     -0.83786859065548      0.56521836836439
			  C           3.68882314601172      2.17691558497610      4.68345010046808
			  H           4.07282885986550      2.80788049026212      3.87256139288269
			  H           2.86410539858296      1.57492932478227      4.28118354532277
			  C           7.43695303887558      0.91153904005979      7.49709519969058
			  C           3.23574240606580      3.04456633764623      5.85939431539135
			  H           2.68762980615935      2.43481860761668      6.58590933857083
			  H           2.55979829308651      3.84590632546892      5.54070738831303
			  C           2.66779593730979      4.62588092737187      8.57551298005434
			  H           2.65031809076079      5.57852731361454      8.03221051423112
			  H           1.91659819182926      3.98637124491396      8.09721235397642
			  C           7.17146136663253      2.04392867530144      8.32266530465081
			  C           4.25387806045898     -0.39985591558399      5.94001361912322
			  H           3.59685072658919     -0.82250528313068      5.16795616234915
			  H           5.03924684935904     -1.14487463555989      6.11861798681917
			  C           3.46616548551288     -0.17327081022345      7.23280552020359
			  H           4.04751068976302      0.47339217655333      7.90509945127504
			  H           2.53948991174944      0.36887485953103      7.00865349506867
			  C           9.42655418180964      3.52596706022600      5.71992918672565
			  H          10.09800392642658      4.16309490263432      6.30613607644952
			  H          10.04568684457765      2.89307093756688      5.08087676083946
			  C           8.27721325437272      1.32820868031094      6.40620612364704
			  C           6.54494024814912      1.98566706924834      9.67848708319874
			  H           7.27631550435894      1.62181115845473     10.41393536824686
			  H           5.68806611833962      1.30477016286771      9.71029959414791
			  H           6.20811734674180      2.96752658073521     10.01808572669515
			  C           7.99600997077325      4.53842019077739      8.35749387062020
			  H           8.82795588426722      4.57342812099056      9.07517599397901
			  H           7.09043316324179      4.84104416414612      8.89219073021484
			  H           8.19691555923048      5.29577118061172      7.59261751940985
			  C           8.56468029085436      2.71628003628455      6.60211236073334
			  C           7.09183181952051     -0.49940509759962      7.84410275965679
			  H           7.08427675450198     -1.14774441055665      6.96404675240647
			  H           6.11894577907524     -0.57584013067436      8.33701877787332
			  H           7.84300598662781     -0.90374887192781      8.53646774702880
			  C           4.76228325314345      7.21968309129431      4.35219467342951
			  H           4.14592094641848      7.86227873289888      4.99192728288754
			  H           4.49048391717541      7.42522197326660      3.31117991382693
			  H           5.80962566449468      7.51271352626327      4.49029490763409
			  C           3.11794010053782     -1.48638775432190      7.93269818541973
			  H           2.52715339880077     -2.13599975845170      7.27720003862764
			  H           2.53742818123546     -1.31177544701047      8.84442602276911
			  H           4.02481940053336     -2.03524369240229      8.21102084094072
			  C           2.27113458634530      4.86760098363256     10.03263743633657
			  H           2.98007740745173      5.54159300979651     10.52611338191758
			  H           2.25757012347097      3.92841178247598     10.59687862243203
			  H           1.27542231713468      5.31701686560422     10.10412064143303
			  C           8.90057211122847      0.46901317369432      5.35491699222608
			  H           8.89967651629058      0.96216487746885      4.37701473650128
			  H           8.37589635484446     -0.48455200905904      5.25107479505110
			  H           9.94704658823686      0.24325152317225      5.60238753170818
			  F           6.68434552097288      3.32821040351632      4.64971650640524
			  H           4.40348431549409      4.80010291446550      1.06243178265638
			  H          10.06876800517434      6.96547167362102      7.18340840753784
			  C           4.74308762615650      3.83818121528697      0.66213842629241
			  H           3.91072493733810      3.13105748695081      0.77014317343425
			  H          11.48859653333034      5.98646175136634      6.80389459544695
			  C          11.15429165558448      7.00564762505631      7.02703403684751
			  H           6.26283890946434      2.33973229180520      1.03833139845002
			  H           4.91542221455221      3.97177455249053     -0.41192210715157
			  C           6.00073107225526      3.34840310017348      1.39026530285577
			  H          11.24608469267611      8.98948186614286      6.15647721339424
			  H           5.80275739563120      3.24352654515052      2.46444991201315
			  H           9.91226940122891      8.49878169427246      1.41009552874810
			  H          11.60966616224515      7.30793867565446      7.97721797880587
			  C          11.51648642411134      7.95963987124054      5.88192511146159
			  H           9.53099489739520      5.97668546318845     -0.52476078793258
			  H          10.75468466244026      6.95007264412078      1.29076906197595
			  C          10.89990776810881      8.02306631730402      1.45361628502376
			  H          12.60476014546126      7.97583144151996      5.73635630826009
			  H           8.55283004034186      3.04765404626251     -0.56831917253142
			  H          12.59256632366279      7.83919056598174      2.79136313235206
			  C           9.68023732556843      4.89794565102276     -0.64529684790646
			  Sb          8.42655010686843      4.99023459107032      4.40579620910197
			  H          10.44644609399951      4.59106650395247      0.07472882678863
			  C          11.58454339592868      8.27214473836477      2.80347699430452
			  Si          7.55801191721106      4.41616196446056      1.24988371276332
			  C           8.37660974795619      4.12046847021663     -0.42405877356285
			  H           7.21610502177412      6.83566533596149     -0.71813309774968
			  H          11.48911201606180      8.41276760297188      0.61556343843230
			  Si         10.61885450049920      7.54895478228497      4.25521513406211
			  H          10.08386596348070      4.73158391177341     -1.65055879907391
			  H           8.05448310879417      6.77523156024682      1.65106252569375
			  C           6.52497233524187      6.90430611786393      0.12829711111348
			  C           7.12171464463647      6.25687006487282      1.38747091499007
			  N           8.66886091676324      4.07516482620877      2.56154318348630
			  H          11.72206217885232      9.34883768327981      2.97786112937220
			  N          10.34053008343624      5.83870400011522      3.99769298776381
			  H           7.63390056263590      4.40320351874556     -1.18577774151689
			  H           8.25804583769742      8.01736927718282      3.58346757001570
			  H           5.58958783896254      6.42555413671526     -0.17661706276313
			  H           6.31214544373331      7.96737057952971      0.29068981132577
			  C           8.92618750779577      8.40077488860411      4.36542282489753
			  H           8.03854823362983     10.40143319409492      4.38191449649868
			  H           6.44618760843919      6.41128718717523      2.24039751562050
			  C           9.01920859638548      9.93035355658173      4.25034200860265
			  C           9.81933411823111      3.29391584716352      2.42206209347257
			  C          11.35670112022252      4.95465905123051      3.62606317396110
			  H           8.44726454078488      8.13266566520268      5.31849556665604
			  H           8.70210444920273      1.72993107487955      1.50750527823648
			  H          12.86227900246994      6.13946586155428      4.57395065760339
			  H           9.68939955562388     10.35807175732994      5.00456223042086
			  H           9.39938318405621     10.23235637567057      3.26888810764059
			  C          11.11223846990589      3.72441594266321      2.89668286503514
			  C           9.69842828660822      2.06003863461557      1.78977429194397
			  C          12.67319358907038      5.24558876801497      3.98942571692118
			  C          12.23573769407747      2.86896529167566      2.61062554463716
			  C          10.80601798318737      1.24800783746500      1.51805606759422
			  C          13.75272117641357      4.41621664817629      3.67044688408810
			  H          10.66526287519709      0.30006106383459      1.00523985399903
			  C          12.05477268039933      1.64779253320355      1.91560715108042
			  C          13.54379482581423      3.23996852419806      2.99917265167950
			  H          14.75335499781525      4.70312275240764      3.98321577258584
			  H          12.92853998596241      1.03416261687175      1.71457202181097
			  H          14.36870128782159      2.57495341168296      2.75967848275324
			  
			  137
			  3b-F_non-interacting
			    Fe          4.92292313907471      3.16452559785674      3.83959049811609
			    P           3.06282479486995      3.48360189898339      2.73175926633457
			    P           3.71038973851917      3.17880441554855      5.66265601494919
			    C           3.21399774296466      4.61278092060443      1.26710965367374
			    H           3.91475561507378      5.39103023375577      1.59305423443362
			    H           3.71792506475957      4.03778353121678      0.47737750778520
			    C           4.68669974541788      5.62665618903426      6.79550848058101
			    H           5.42929099450335      5.61570165019173      5.99327959051133
			    H           3.82989779672901      6.17835500857654      6.38689468018383
			    C           1.93197423459719      5.23707812335710      0.71057938618684
			    H           1.21798858519736      4.45507854122260      0.42234953673172
			    H           1.44352214064303      5.83541780429980      1.48915733176694
			    C           4.26595248244354      4.19374215981514      7.12129707996073
			    H           3.46282437813141      4.19849989799169      7.87234752648752
			    H           5.11237143530393      3.65307078955877      7.57003069737266
			    C           3.29467889190901      1.56973391817078      6.50636128834148
			    H           2.84252311879422      0.93309474030695      5.73411156457736
			    H           4.24327471420377      1.08978099797977      6.77508135665550
			    C           6.61666165644581      2.18727870722834      4.66113783993227
			    C           2.22246106004148      6.12535657153365     -0.50009162878414
			    H           2.68101742071515      5.54651492472171     -1.30977446351561
			    H           2.91575063606469      6.93078612517688     -0.23427257966931
			    H           1.30693144918200      6.58238788520001     -0.89023580126193
			    C           1.94490321228797      4.44526789971328      3.87405453310057
			    H           2.36535995180494      5.45686858985607      3.87863566462411
			    H           0.91702356640691      4.48992781311211      3.49352856088320
			    C           5.88844262616087      1.90213658607428      2.47909617507570
			    C           1.99411766328137      3.85457570991405      5.28652698380023
			    H           1.29182921375874      3.01655799956228      5.37259334159649
			    H           1.70022561310035      4.59699441784752      6.03806277676008
			    C           2.38904600349744      1.61988222358117      7.74051004722606
			    H           2.90780219741502      2.12959530873322      8.56042019981706
			    H           1.48788075593547      2.21012964398148      7.52948687750735
			    C           5.90642032300966      1.29654810743409      3.77721325313921
			    C           1.98149765623903      2.13460389309045      2.03778598694930
			    H           1.02205260454136      2.56765868553794      1.72462005804495
			    H           2.47592444640243      1.77613912204174      1.12398535894220
			    C           1.74695034046031      0.95948839860965      2.98649718615956
			    H           2.71156012814675      0.64145744759762      3.40117780582240
			    H           1.14185915202756      1.29077739834610      3.84041157321078
			    C           7.69687921348078      4.53371549447121      4.43456440280180
			    H           7.24329218431075      5.45169049370539      4.04348042433397
			    H           7.68938982556401      4.58504059073878      5.52499361174181
			    C           6.55513533328238      3.16457205986689      2.55355308134629
			    C           5.50824283379642     -0.10930663646465      4.09337003796398
			    H           5.17333986359035     -0.21865950888721      5.12837330678973
			    H           6.35680111652306     -0.79444530109141      3.95087985594294
			    H           4.69812209231863     -0.45883699088539      3.44646201042401
			    C           7.02142451721665      1.88817543774591      6.06655174491485
			    H           7.13156947096534      2.79357746473480      6.66970930712158
			    H           7.99767681169230      1.38575546421223      6.07637238535651
			    H           6.31352935468598      1.22426854704821      6.56970502815695
			    C           7.00267559614429      3.33478255538982      3.91618612206472
			    C           5.36840938425986      1.24885493091078      1.23937883062109
			    H           4.51100529370732      0.60425883499468      1.45396587237364
			    H           6.14670067739628      0.62110222954490      0.78486035499879
			    H           5.06069181808054      1.98301036107603      0.48934432991396
			    C           5.23202796620562      6.34004385646841      8.03143272534790
			    H           5.53709181750881      7.36447392948224      7.79370970301039
			    H           6.11538629687201      5.82058074356551      8.42121779008669
			    H           4.48527976369619      6.38546151621047      8.83383552754588
			    C           1.05690339271722     -0.21659458791561      2.29783874312584
			    H           1.66405132774418     -0.58913492369073      1.46465213583525
			    H           0.08255555461370      0.07750888533655      1.89159768753840
			    H           0.89454565657592     -1.04750001226920      2.99238624443184
			    C           1.98249775444489      0.21721862096521      8.19464290263362
			    H           1.42183298136940     -0.30227239841397      7.40926216607567
			    H           1.35311306001268      0.25360359762126      9.08988146341775
			    H           2.86482611293564     -0.38919185098418      8.42827369021660
			    C           6.77322418821880      4.16125222048768      1.46354770089146
			    H           6.18527033021050      3.92215641219866      0.57324453536569
			    H           7.82760404223348      4.20232633303290      1.15429486758858
			    H           6.47844602366639      5.16213258072649      1.80014106871123
			    F           4.81922560594084      5.12180404092100      3.82848795063946
			    H          13.87912885541685      1.50074602722392      1.94649507883681
			    H          14.14148762499861      6.94354004401507      1.46452133002126
			    C          13.46571696855545      1.31374418613011      2.94353543421613
			    H          13.05839850173460      0.29646001575019      2.94229113594933
			    H          12.90892044412118      8.20559811174392      1.50947205187331
			    C          13.46706142096686      7.49500921818829      2.12883395114695
			    H          11.61196463966155      2.34926259019384      2.53346016298842
			    H          14.30011627542738      1.33271372613481      3.65246091156694
			    C          12.39111918572145      2.35125958126973      3.30633741465636
			    H          11.94495749361433      5.95825746995964      2.16141848210467
			    H          12.82443721863050      3.36050429194726      3.28193926335737
			    H           9.91310452388537      7.42601396192533      1.38980480797993
			    H          14.09057814215744      8.07755047218567      2.81567399134453
			    C          12.52386283012810      6.54810970019494      2.88513268460972
			    H          10.24597197949063      0.31580935101308      2.81748429941626
			    H           8.80632574291423      8.79197791825408      1.55721154456594
			    C           9.37651531679898      8.04432654483703      2.11964884448127
			    H          13.10843050869743      5.81530038926541      3.46004173128107
			    H          11.55813466345120     -0.41795384470183      4.83386825723711
			    H          11.02539663322205      9.37353281970289      2.60734813451529
			    C           9.75996849475766      0.22206768203884      3.79496414474961
			    Sb          9.78016255926994      4.50147151382109      3.76187169884004
			    H           9.25037538605355     -0.74812138259162      3.81318998071069
			    C          10.33790099314663      8.69086864846307      3.12699405201709
			    Si         11.62537759690780      2.04281346639847      5.01054252556752
			    C          10.77754058182724      0.34951657271673      4.93930039784601
			    H          14.13379065039106      3.73580236133839      5.45355888737503
			    H           8.65031967715644      7.39827664152202      2.62828930622184
			    Si         11.36255411442378      7.42682770349832      4.09407628417945
			    H           8.98564224818634      0.99696638192515      3.84996241705111
			    H          13.73745328267712      1.28978656198058      6.01212859643161
			    C          13.68769777942497      3.43095435718571      6.40765423798252
			    C          13.00616327659526      2.05952870568355      6.29670097726976
			    N          10.50756969565908      3.36705263972694      5.33599604419156
			    H           9.77320389948540      9.32277814934150      3.82552690184493
			    N          10.36773914954756      6.17593291422106      4.82006822102002
			    H          10.28671692519430      0.13167059733082      5.89684213953741
			    H          13.09915739272167      8.95199215558477      4.87938444402569
			    H          12.96609450858484      4.20410336034530      6.69156480969680
			    H          14.48649566191737      3.42772055148444      7.15753470104229
			    C          12.39239110645613      8.29847909671418      5.41163848901652
			    H          13.79446801318797      6.65797961188711      5.78585308823454
			    H          12.62268994196667      1.75605329808900      7.27764039252636
			    C          13.15180958036038      7.34690939227526      6.34563047094108
			    C          10.11727430139888      3.74925401847882      6.63009158017596
			    C           9.84745388250597      6.25430451841863      6.11994752853121
			    H          11.75780454228892      8.97156739171091      6.00052199100375
			    H          10.24613803226663      1.73524236390930      7.32450573501490
			    H           9.38813300516603      8.31949303599388      5.87876010973258
			    H          13.78933489495494      7.89553660033066      7.04783082239701
			    H          12.45564547380487      6.73964746578145      6.93362426928305
			    C           9.77670014295824      5.10833095422604      6.99742963656989
			    C          10.03789782515457      2.76052854797472      7.60800037915978
			    C           9.40589407531259      7.49001669989880      6.57851614133378
			    C           9.33695898554251      5.34553525079829      8.35000691769604
			    C           9.64986473721264      3.02231675770131      8.92509440217000
			    C           8.98519878475797      7.69523116685854      7.89732917364686
			    H           9.60890371036215      2.20581006209652      9.64093796824835
			    C           9.28875860137814      4.29188998603816      9.29146651688939
			    C           8.96285321605951      6.64362026623037      8.77330304426708
			    H           8.66713290489943      8.68547716462006      8.21167927842322
			    H           8.96117070041450      4.51295784514800     10.30333189089049
			    H           8.64206696992419      6.77966935645233      9.80232947095861
				
				137
				5b_non-interacting
				  Fe          4.79465919523247      3.41557730186763      3.84755435480507
				  P           2.85136673311737      3.40607769862434      2.79829125393181
				  P           3.60900798453977      3.39203293407200      5.69777590107125
				  C           2.66514134354499      4.63564532657613      1.40827055339368
				  H           2.83291227879667      5.61523282117385      1.86902645461024
				  H           3.52428152421159      4.47597134260684      0.74133777344554
				  C           4.97847511568028      5.43157003966933      7.21427648222126
				  H           5.77993626908695      5.32803274008207      6.47600873805963
				  H           4.33206701913504      6.22552402174687      6.82485746012683
				  C           1.36496327227598      4.63120453641025      0.60175189095280
				  H           1.27844077391655      3.70741563886064      0.01708822244630
				  H           0.49822851230874      4.65294090205629      1.27626355003243
				  C           4.19716959218343      4.12189793208549      7.30620681810704
				  H           3.32104123671442      4.25084165787742      7.95764774104911
				  H           4.82395308212691      3.35256831427952      7.77975958668882
				  C           3.00626538412785      1.73706983426742      6.31321747207747
				  H           2.66685017436414      1.17600940178359      5.43493183261089
				  H           3.89735566391234      1.20801853523561      6.67912575763363
				  C           6.52566526549808      2.49329565053942      4.67026894804406
				  C           1.29507241402523      5.83114669620163     -0.34464611923539
				  H           2.13985281266691      5.82726902814218     -1.04250899856839
				  H           1.33295400539213      6.77241402131481      0.21405395163300
				  H           0.37167346970608      5.82230257319921     -0.93340198928359
				  C           1.47204493851123      3.85950313535595      4.00234705696897
				  H           0.81769427926629      4.61902232991020      3.55941542419481
				  H           0.86500862224195      2.95690954115582      4.14695390575579
				  C           5.84848106759417      2.20755326601320      2.47409103772070
				  C           2.04200809728613      4.32965330677566      5.34392245859488
				  H           1.31000146553743      4.22486927079346      6.15332131680364
				  H           2.33839272164393      5.38137687269785      5.28385701725117
				  C           1.92281210822471      1.70834941285595      7.39380619427470
				  H           2.25651417605197      2.25762319270483      8.28216303775098
				  H           1.02106784138395      2.21769321548616      7.03216124231379
				  C           5.85939733934923      1.59002639954199      3.76949450392551
				  C           2.10035889122546      1.90453403915414      1.97937029890934
				  H           1.08046147407747      2.16731359494341      1.66768895709806
				  H           2.66573204403729      1.72053173786076      1.05675511785510
				  C           2.06439156783317      0.63495417159197      2.82561250475731
				  H           3.04613106914458      0.47597388914603      3.28300310328359
				  H           1.35611541152747      0.76451665127264      3.65467133353618
				  C           7.68838455446363      4.79250883136871      4.45351016747785
				  H           7.33228896627787      5.75797133692465      4.08239906776290
				  H           7.75701080244719      4.82652027990463      5.54074312424417
				  C           6.46610077605303      3.48672738278262      2.57550557502351
				  C           5.55049505236018      0.16018429762892      4.08626791431417
				  H           4.93463558706150      0.05043773187597      4.98393593129334
				  H           6.48126012384729     -0.39783955996285      4.26047056734686
				  H           5.02987790362284     -0.33706727911887      3.26392533095061
				  C           6.90709049280948      2.17689610659912      6.07873009565772
				  H           7.02903921579441      3.07646798986126      6.68869413560664
				  H           7.87206486245705      1.65240630562307      6.09688178173524
				  H           6.17463472407360      1.52511315848152      6.56464760601846
				  C           6.90696338091939      3.65346013794962      3.94360246874597
				  C           5.42507617150078      1.55629368742158      1.19766644490974
				  H           4.70486113291897      0.75186330648388      1.36732653367528
				  H           6.29770954129020      1.11428746503069      0.69812743331742
				  H           4.97793641455570      2.27135733894301      0.50059832767591
				  C           5.55719747157428      5.83358932173205      8.56950400568501
				  H           6.10805831042400      6.77639592695551      8.49429360879416
				  H           6.25972674064651      5.07502010481244      8.93623729061989
				  H           4.76807204543744      5.95610124796164      9.32136726310132
				  C           1.66269424325613     -0.59247517650561      2.00858936787542
				  H           2.38281365533028     -0.77663856735983      1.20279820069977
				  H           0.67860224900368     -0.45497659019992      1.54653224056034
				  H           1.61978091701435     -1.49150655973244      2.63224170551486
				  C           1.56513895337606      0.27466513465219      7.78881550680670
				  H           1.20252076378208     -0.29135602172884      6.92300966505647
				  H           0.78309855512523      0.25453528517907      8.55487587999776
				  H           2.43917776952989     -0.25265568481855      8.18712413535900
				  C           6.71650378701166      4.45894911326546      1.47002629203511
				  H           6.05850026292594      4.27227649707727      0.61646435368887
				  H           7.75037572987305      4.39114023984870      1.09826226755679
				  H           6.53573118389386      5.48533252082069      1.80525624476042
				  Cl          4.58966804774421      5.76901488873093      3.83721515401012
				  H          13.87520652195044      1.35392695379626      2.05379893582939
				  H          14.39046949311884      6.71711574653561      1.41439583921524
				  C          13.43388550394491      1.19085508477981      3.04308816961815
				  H          12.97577306385586      0.19541479463851      3.03622557631130
				  H          13.22264424483458      8.04092609524936      1.42228986118010
				  C          13.74674261491351      7.32259774986357      2.06188576015703
				  H          11.64946819664505      2.31934509020625      2.59329404402995
				  H          14.25463839494677      1.16901768277993      3.76756689616602
				  C          12.40797617450151      2.28248643656546      3.38694908855867
				  H          12.14427743543457      5.87552451226737      2.14472884691417
				  H          12.89615607735003      3.26690291525095      3.37526063978709
				  H          10.18259731926411      7.45088787912784      1.35927123556768
				  H          14.40055065240450      7.89399850780821      2.72970019612686
				  C          12.75922880452188      6.45154894275466      2.85130689390656
				  H          10.12583261809527      0.41903351195986      2.85391661727609
				  H           9.17828878283722      8.89569868059512      1.49572697145038
				  C           9.69966347617400      8.12674036154935      2.07645628115995
				  H          13.30613923111477      5.70262898276134      3.44194750156448
				  H          11.36934391229308     -0.43750430336172      4.87383922512802
				  H          11.44676206248295      9.34410046492628      2.50744241825409
				  C           9.62820449598225      0.33120566811125      3.82639798700110
				  Bi          9.83121951496397      4.55735031542621      3.66046263685122
				  H           9.06540918296047     -0.60938257905682      3.81767013989169
				  C          10.71694099202745      8.73056554457863      3.05476361684001
				  Si         11.58715086168627      2.02015744910125      5.07633667781461
				  C          10.64128412872115      0.37953960089162      4.98015221439651
				  H          14.15265510502491      3.58904680390036      5.58042270714002
				  H           8.93199256810293      7.55324673460642      2.61141892563198
				  Si         11.65902362694901      7.42346321489859      4.05048158008731
				  H           8.89625161290971      1.14661395984481      3.89429194881434
				  H          13.64108938904331      1.15340520689133      6.11152204717424
				  C          13.68190050560102      3.29250941394783      6.52528748611449
				  C          12.94111319508163      1.95429887319612      6.38871826280328
				  N          10.54830382530960      3.40111866882474      5.36730055895619
				  H          10.20711854261062      9.42193861865024      3.73904347957464
				  N          10.61057516533055      6.24365492157928      4.79860357240655
				  H          10.12664606124391      0.18908555783332      5.93125997161209
				  H          13.47692020585177      8.87991782352521      4.80248862900291
				  H          12.98977933415834      4.09261714472201      6.80785092423927
				  H          14.46982499410687      3.24540749549514      7.28509515120714
				  C          12.74940867755089      8.25750158463864      5.34404510134900
				  H          14.10113270364288      6.57327345931419      5.70573448268931
				  H          12.52200890718519      1.66109340443171      7.35829457286691
				  C          13.47786481916320      7.27536695811516      6.27114187141433
				  C          10.15370900904667      3.83969894764599      6.63577239188351
				  C          10.06663807600724      6.35839702021792      6.08128698330327
				  H          12.15143593858722      8.95757623332049      5.94014394517108
				  H          10.13515056719532      1.83514674771488      7.36834829433855
				  H           9.74569076790365      8.44606152939976      5.81209739547992
				  H          14.13062007395188      7.79838827484053      6.97892956472229
				  H          12.76303110034336      6.68342648742472      6.85229316752884
				  C           9.89948696951194      5.22825821452873      6.97196656490913
				  C           9.98812682152753      2.87697951554944      7.63155574656480
				  C           9.69511245934203      7.62600231784844      6.52146583701817
				  C           9.44842211354127      5.51462133343721      8.31220928992004
				  C           9.59727944114629      3.18686498695593      8.93659144871089
				  C           9.25952450787066      7.87607701025395      7.82669687734164
				  H           9.49124235802642      2.38883604766296      9.66660267446485
				  C           9.31477517112235      4.48451162643889      9.27175196157241
				  C           9.14957813202327      6.83882601241434      8.71312555345715
				  H           9.00042416569461      8.88914656283263      8.12208186401972
				  H           8.98458425490737      4.74711955988606     10.27285260577460
				  H           8.81706427435299      7.00707434078283      9.73362708521037
				  
				  137
				  5b_interacting
				    Fe          6.29809267007223      2.19347812683506      6.15409185754688
				    P           4.66574529182754      0.94403880588476      5.37779962045458
				    P           4.75519604600149      3.64820278467468      6.74578886601050
				    C           4.99561072190210     -0.01890557487965      3.81881594687502
				    H           5.68399542393007      0.59024520021952      3.22037055527095
				    H           5.55470590895700     -0.91446275947104      4.12693390935479
				    C           4.13657359699847      6.09630835611155      5.25646592981454
				    H           3.99789397871477      5.44794958850806      4.38209191133112
				    H           3.15029731264514      6.22424238958886      5.72236284371585
				    C           3.79089446999126     -0.42669222650470      2.96662972805381
				    H           3.06211508137030     -0.98605360932166      3.56717122481815
				    H           3.27729987649194      0.47294898197595      2.60639196598477
				    C           5.10071292722366      5.42380305602271      6.23320527695405
				    H           5.19611656008695      6.02571118769581      7.14729426504363
				    H           6.09318427147385      5.39861578410865      5.77135585686994
				    C           4.24363195268914      3.90154217777194      8.51887566984094
				    H           4.00995916055912      2.91218766792575      8.93438580393608
				    H           5.12674517203270      4.26317348491777      9.06115058371171
				    C           7.87140134533422      2.88227433975894      7.41957552386527
				    C           4.21971936081338     -1.27710479182973      1.77042429484175
				    H           4.69074835449607     -2.20977425767108      2.10045127250202
				    H           4.94700807834537     -0.73919753172954      1.15215878281593
				    H           3.36470875979491     -1.53641984082804      1.13760650153745
				    C           3.27011869618412      2.09448430298248      4.90798271580370
				    H           3.55087880216999      2.55263355792227      3.95401245183709
				    H           2.33708493253927      1.53739066400716      4.75754612258051
				    C           7.39348772358863      0.65106447359807      7.01214211394731
				    C           3.10065275665071      3.16578448330881      5.98861957588352
				    H           2.50751852373106      2.76307597322716      6.81699867960318
				    H           2.55841593109023      4.03524381146072      5.60450313871902
				    C           3.07451207791091      4.86177392513738      8.75761582579501
				    H           3.30847796679513      5.84811774555661      8.33836607542031
				    H           2.18124773120595      4.50773613165188      8.22877215110386
				    C           7.21873678868268      1.71110910979537      7.95901330425859
				    C           3.79276435647378     -0.36240079275367      6.38408674302203
				    H           2.91933951329490     -0.71128625973143      5.81743668911425
				    H           4.47597819426172     -1.21797112154403      6.45567719929148
				    C           3.37216121435162      0.07385237997266      7.78746330932450
				    H           4.20319151486732      0.61734610359155      8.25420788652800
				    H           2.54017093466431      0.78588090039984      7.71983502716262
				    C           9.38040864949505      3.36125398853440      5.38067585556637
				    H          10.10874556623492      3.86405926887997      6.02753682185900
				    H           9.92989878651843      2.76375666369146      4.65048239468279
				    C           8.10826773979031      1.16391274833913      5.88113760637034
				    C           6.74975318389743      1.55192701000617      9.36961530338982
				    H           7.58442803756040      1.23605622296689     10.01156032305571
				    H           5.96639809278881      0.79450386250418      9.46429794801608
				    H           6.36069622023529      2.48567951975831      9.78218055118050
				    C           8.08932924786679      4.18549910923465      8.11736292798741
				    H           9.06201985971156      4.19431072872970      8.62918091533257
				    H           7.32400286984778      4.38340486374692      8.87242078505785
				    H           8.08882974387698      5.02458644464087      7.41404284406616
				    C           8.45711409850269      2.52907194368409      6.17636457626869
				    C           7.07049816762623     -0.78547371607441      7.26254987346644
				    H           6.87099775602487     -1.33233976502584      6.33640076808678
				    H           6.20791686050826     -0.90094155809980      7.92414850905773
				    H           7.92476059822833     -1.27432876625039      7.75004447771625
				    C           4.66862655301303      7.45383690662212      4.79608652815238
				    H           4.83183294162626      8.12544240731978      5.64682142005907
				    H           3.97035236942615      7.94261314262153      4.10896686924117
				    H           5.62478845850536      7.33578271806438      4.27279989188370
				    C           2.95667574061217     -1.10756054948496      8.66248322599800
				    H           2.12089182160266     -1.65612737691111      8.21403415373194
				    H           2.64614645292783     -0.77714521363369      9.65908944421759
				    H           3.78657185926303     -1.81295821833170      8.78601823136639
				    C           2.75736482466071      5.00549223520220     10.24683067091156
				    H           3.62213195277370      5.39310917082790     10.79675898001438
				    H           2.49055585205453      4.03789146977846     10.68633018317528
				    H           1.92008772729009      5.69140302611115     10.41117626001368
				    C           8.57989411677774      0.41496616994817      4.67874446036426
				    H           8.46363219289855      1.01820788508644      3.77173337393665
				    H           8.02220122292935     -0.51476459590052      4.53751584470951
				    H           9.64398888534616      0.15579535821427      4.76522665313965
				    Cl          6.24544351112395      3.17328584739762      4.01657947570541
				    H           5.01715698113920      3.28608221510921      1.20833897426819
				    H           8.99458243793788      7.55574481917099      6.79103379612157
				    C           5.51670140817610      2.74146358452919      0.40022532807506
				    H           5.08393285727913      1.73365611539776      0.36815563216347
				    H          10.25681085278850      6.32714257430458      6.96082877842061
				    C          10.05211971577675      7.40104483517794      7.04435469844618
				    H           7.50506915319488      2.17470303252177     -0.23137852719525
				    H           5.26019385209166      3.23021315453306     -0.54565895996199
				    C           7.03480206230028      2.68825611898404      0.61989707336951
				    H          10.79560486423591      9.27643198386027      6.23816709988426
				    H           7.24685010294591      2.07513283474660      1.50572523701795
				    H          11.18651066856506      8.37163411818740      1.32425353499881
				    H          10.17642148565680      7.68174697236026      8.09693623893644
				    C          10.97360181256206      8.19888711277371      6.11329784225882
				    H           8.95307577350735      7.00140583110343     -0.25955676212381
				    H          12.19954806143651      6.97000272563524      1.67582953798435
				    C          12.12559520198869      8.05619305151006      1.79375643920406
				    H          12.02106204931841      8.03764208654092      6.40201253449902
				    H           9.49625741912072      4.05508543636053     -1.01047697336801
				    H          13.12394843689009      8.11198641072164      3.71646679027743
				    C           9.60539095013190      6.16847166293562     -0.54969137976107
				    Bi          8.53015296807497      5.12417153537294      4.14427985364249
				    H          10.36775777857940      6.07035219017262      0.22957730899980
				    C          12.17462171172750      8.44281596381696      3.27751965718782
				    Si          7.93126278052922      4.35299782417033      0.88834286502504
				    C           8.81835584279170      4.86045383104261     -0.70040607958517
				    H           6.50815645441728      6.66867153631586     -0.62511071158471
				    H          12.94699845987098      8.51055561637763      1.22818836855632
				    Si         10.73693409448459      7.74861939610155      4.28270612552197
				    H          10.10947632190475      6.45414210350033     -1.48015104918881
				    H           7.28575538517348      6.56542282948760      1.76168525746472
				    C           5.86956154472121      6.26561007533416      0.16779481754401
				    C           6.70392927755047      5.73104356655730      1.34266879027704
				    N           9.10789847995096      4.32655643501029      2.19143375649843
				    H          12.15988383612937      9.53667283299372      3.39143295196980
				    N          10.54220499228242      6.04102425410301      4.01267692604627
				    H           8.06853383968031      4.94484437080868     -1.50078927159958
				    H           8.87645629692641      8.15527869634025      2.70961198953061
				    H           5.24665122334818      5.48510812539330     -0.27844103542566
				    H           5.20102832477930      7.07168076364863      0.49154200235940
				    C           9.12078314636613      8.56028019028714      3.70239426814094
				    H           8.21230712630263     10.52123248455999      3.34391101665757
				    H           6.03474889435824      5.39170311521865      2.14598751056592
				    C           9.17782585586506     10.09338858876672      3.63629586556761
				    C          10.32736141285669      3.64959406039260      2.13292039725300
				    C          11.59355257494764      5.15184670896720      3.80479981442489
				    H           8.29266160936785      8.25782917781591      4.36053517765657
				    H           9.52508047587729      2.22133169019231      0.75820339187674
				    H          12.81057002314010      6.16618819344178      5.23140110277924
				    H           9.44837088330125     10.52971436199268      4.60447123275889
				    H           9.92076322850161     10.43192859646190      2.90669730092106
				    C          11.50612769925501      4.02849306390561      2.89356693154933
				    C          10.41621351728951      2.54176377849344      1.28640545416727
				    C          12.78359217141359      5.36067402952227      4.50345753848455
				    C          12.69496471053347      3.22918654030850      2.72044084237861
				    C          11.59328317984501      1.80918654433517      1.10882155960317
				    C          13.92252399350842      4.57342226115155      4.31262540212114
				    H          11.59727063977889      0.96493859752869      0.42428825924210
				    C          12.71616612582159      2.13879698881260      1.81927262572823
				    C          13.88287760341935      3.52600505384689      3.43101316492643
				    H          14.82665840266955      4.79036075272739      4.87557206446526
				    H          13.63651007140582      1.57192165689681      1.71058530312926
				    H          14.75498072804531      2.89982711121436      3.26509164231829
					
					137
					5b-F_non-interacting
					  Fe          4.85884341057305      3.16948738724695      3.85851498914036
					  P           2.98780630879471      3.52462988810228      2.78266591743441
					  P           3.65929321299616      3.05661827600956      5.68757870659365
					  C           3.11551321676495      4.73561160613352      1.38316078072819
					  H           3.76398466602404      5.53049912227298      1.77226210745543
					  H           3.67356399322710      4.23371454525002      0.58038632049483
					  C           4.72008065482094      5.39676956060511      6.97115812547062
					  H           5.48029824370999      5.39179179902408      6.18521788137642
					  H           3.90285299566187      6.01196108246426      6.57347091305526
					  C           1.81726812938782      5.32048618821107      0.82149802200794
					  H           1.17282401040350      4.51973448259457      0.43714570308674
					  H           1.25614705348212      5.81718178804139      1.62238852599691
					  C           4.22360429608723      3.97085807919916      7.20817472113488
					  H           3.40296141440573      3.97162990818779      7.94001301722749
					  H           5.03226890808956      3.36688447452579      7.64558509555227
					  C           3.24968918421162      1.39848272442077      6.43497273941172
					  H           2.79423917449145      0.80653356322737      5.62997948796459
					  H           4.19986466116558      0.90456665656268      6.67188786743027
					  C           6.59358680465703      2.20953260186424      4.61722724976770
					  C           2.09440939450876      6.32503734601754     -0.29805879192045
					  H           2.63098134110870      5.84995657200230     -1.12714644605395
					  H           2.71281102801086      7.15254668837474      0.06634055455434
					  H           1.16563523610573      6.74681475612267     -0.69646658528204
					  C           1.86843818323006      4.40999424281382      3.98204660631291
					  H           2.27392707727859      5.42627338345637      4.03336552855440
					  H           0.83615863507988      4.45716773420515      3.61417043029609
					  C           5.81931794388873      1.96920537119129      2.44447511570399
					  C           1.93886949706136      3.74942649317527      5.36241488051744
					  H           1.23725950356816      2.90796688465908      5.41549477662540
					  H           1.65413212912901      4.45371869118094      6.15312695345942
					  C           2.34999890163570      1.37865874957296      7.67463084985413
					  H           2.87430339778285      1.83887340651622      8.51993956237988
					  H           1.45014789012067      1.98320549279461      7.50267191798418
					  C           5.88210354682234      1.32828961795584      3.72306744354054
					  C           1.91627554943854      2.20381280936409      2.02129448751858
					  H           0.94593611740207      2.64090143662554      1.75030850774387
					  H           2.40168278554985      1.91330277895875      1.07875577456807
					  C           1.71345539587519      0.96720959251759      2.89564088933492
					  H           2.68753960909411      0.64196675071202      3.28172375126054
					  H           1.10997877305159      1.23135319096488      3.77405981321523
					  C           7.64114249937519      4.56927560958435      4.41630364776510
					  H           7.20645026854612      5.50354376828722      4.04828804173288
					  H           7.69731696541481      4.60149347254320      5.50434895230903
					  C           6.46356088254130      3.24344696399038      2.53895481496765
					  C           5.52072211749315     -0.09476961905908      4.00445973579422
					  H           5.25354815201574     -0.25010151664765      5.05285471581550
					  H           6.36758734684941     -0.76072652585644      3.78312710253677
					  H           4.67605408197444     -0.43067061857857      3.39549490049025
					  C           7.01622704158268      1.89415819681762      6.01424009264753
					  H           7.14665909048765      2.79694744241814      6.61715748635759
					  H           7.98386578815921      1.37486610728835      6.01332815618478
					  H           6.30165357787723      1.24261520368461      6.52507826632899
					  C           6.94234034348814      3.38311927396281      3.89396381431672
					  C           5.28559635629613      1.33943399345586      1.19836168507687
					  H           4.43726784642739      0.68245107023750      1.41108719287654
					  H           6.06182662624435      0.72944755735044      0.71674050991298
					  H           4.95949830607012      2.08807324442355      0.47061980360773
					  C           5.27199504617192      6.01385497141510      8.25515422450235
					  H           5.63044174065235      7.03340598965444      8.08016196094219
					  H           6.12150890299872      5.43120766557970      8.63157880340933
					  H           4.51067776989185      6.05009956143586      9.04416508438555
					  C           1.03735430855310     -0.17624315296867      2.14133128448436
					  H           1.64274553648596     -0.48806634825440      1.28226830655452
					  H           0.05489195925896      0.12576170886679      1.76130163536359
					  H           0.89425666719115     -1.05027460811531      2.78535460689147
					  C           1.94141641685996     -0.04685374269923      8.04816729422154
					  H           1.37413471576784     -0.51736868480791      7.23711741506065
					  H           1.31793174066375     -0.06160595488815      8.94812682861421
					  H           2.82325962212300     -0.66857759214427      8.23952438165841
					  C           6.65306633117456      4.27065243872626      1.47186513326127
					  H           6.06301912021596      4.04324782021747      0.58012777583268
					  H           7.70330414574118      4.33845730113774      1.14881478852202
					  H           6.34631794480810      5.25895953089517      1.83355413500209
					  F           4.71894328460914      5.11897143742352      3.97522544976190
					  H          14.02795284543492      1.41252517414843      2.18489153247171
					  H          14.31416842918595      6.75280256539203      1.41317701462923
					  C          13.57892182517865      1.26154694711431      3.17262966435200
					  H          13.16699853634715      0.24629941356297      3.19257258407415
					  H          13.11145534584823      8.04418614212109      1.36795003667854
					  C          13.63784950547746      7.35133635991293      2.03337248531922
					  H          11.75128434208176      2.29178182758273      2.66129660973678
					  H          14.38776108833590      1.30210357031283      3.90953821246008
					  C          12.49871185600550      2.31467981917912      3.46610348041741
					  H          12.08171053087080      5.85299024086173      2.10327744683808
					  H          12.94135504432286      3.31968318826822      3.43098359265585
					  H          10.04245825245008      7.29048585430102      1.24777620276107
					  H          14.25853697004046      7.95149986762276      2.70743921944810
					  C          12.65469401688999      6.46689165728362      2.81326498357804
					  H          10.32528786490331      0.30281643922427      2.94930641708150
					  H           8.97389097733172      8.69342625080418      1.32155074311842
					  C           9.52382375796108      7.97099684169770      1.93496825239605
					  H          13.20716327520179      5.75137212196394      3.43911838243574
					  H          11.55506296798727     -0.40508943007948      5.02377908514724
					  H          11.21551899389152      9.27519167673060      2.33164800807719
					  C           9.80646481127947      0.25014475964304      3.91305462067181
					  Bi          9.79671507702520      4.46589416786718      3.63521537367472
					  H           9.26775209319369     -0.70405608806251      3.94031370339648
					  C          10.50529212322584      8.65501451500528      2.89682525226574
					  Si         11.66356437502584      2.06526648960165      5.15002957014115
					  C          10.79043939934428      0.38260615378342      5.08593919821671
					  H          14.15218566512588      3.75519791715025      5.66240868526438
					  H           8.77939743577596      7.38308799171619      2.48711327885671
					  Si         11.48630223488605      7.42744561251168      3.95523306972963
					  H           9.05131566489292      1.04647078696588      3.92317680790075
					  H          13.73285870145847      1.31083313796066      6.23993126903391
					  C          13.68106927061081      3.45736364918296      6.60668275714342
					  C          12.99586359560853      2.08841757234179      6.48640270879725
					  N          10.56924948952106      3.41300484726527      5.38554271787084
					  H           9.96093308266976      9.35157528053297      3.54863294126041
					  N          10.47486799613790      6.22921896298565      4.72290633994079
					  H          10.26378716434319      0.20121516111518      6.03221637394461
					  H          13.21767270180463      8.99394902461372      4.69274363604494
					  H          12.95503272589635      4.23480908235955      6.86625896113522
					  H          14.46042551676589      3.45492549371600      7.37677942239103
					  C          12.50925530947766      8.35487597687876      5.24004193041528
					  H          13.92102493642562      6.74038825078278      5.67806530814371
					  H          12.57206665007615      1.79887338159261      7.45519788046456
					  C          13.26260121821574      7.43576934990744      6.21100160845840
					  C          10.11888374595622      3.86497582518999      6.63032346292226
					  C           9.90814632484106      6.35699648290451      5.99420932497740
					  H          11.86561024491005      9.04317826712833      5.80109138291236
					  H          10.17853370538677      1.88371777482595      7.42152527339175
					  H           9.49191716671215      8.41713226930140      5.65477235543343
					  H          13.88309256495107      8.00826745799917      6.90938827203360
					  H          12.56267809852333      6.83542979464111      6.80165328181859
					  C           9.78332184013842      5.24773626430887      6.91741203428270
					  C           9.97481546112836      2.92406883025959      7.65001278292189
					  C           9.46655218199622      7.61730206366135      6.38833897552175
					  C           9.28643530364408      5.55007854906833      8.23756820865355
					  C           9.53399240860334      3.25147099715921      8.93481178301869
					  C           8.99095765089593      7.88374310130990      7.67620603506782
					  H           9.44721694380019      2.47023951684636      9.68524572795878
					  C           9.17921137274514      4.54246720929215      9.22417573689181
					  C           8.91125026623721      6.86854460835754      8.59084442789646
					  H           8.67530628344850      8.89072276564750      7.93534029648948
					  H           8.81083085241891      4.81652096859889     10.20878577681281
					  H           8.54426492431779      7.04941943667347      9.59725790366697
					  
					  137
					  5b-F_interacting
					    Fe          6.44308251331238      2.38435742167684      6.42336107155988
					    P           5.10733549675330      1.09611437769834      5.25823368195262
					    P           4.70283194768686      3.67380497424131      6.80914087809153
					    C           5.81993095247635      0.43898405461881      3.67617241667948
					    H           6.54059612913457      1.19545398586096      3.33996484645330
					    H           6.40617959555344     -0.44908953334758      3.95157485472936
					    C           4.50971784204228      5.74367322975935      4.76735107311995
					    H           5.11542667945755      5.10598695162375      4.11372537211808
					    H           3.46087208783146      5.48711431411159      4.57465404149674
					    C           4.84445214653843      0.08944041495873      2.54999487428998
					    H           4.04012796714161     -0.55947269587750      2.92085070306521
					    H           4.36542122880141      1.00682902172075      2.18729128000564
					    C           4.85878743039338      5.45271924156171      6.22987161435562
					    H           4.24760369204691      6.09227941262085      6.88085944901888
					    H           5.90599019382731      5.73248520072306      6.41193779159324
					    C           3.99860076168249      3.92340000692159      8.51390943064976
					    H           3.98451050473057      2.93808588732125      8.99657509426249
					    H           4.72500668862169      4.52902473524379      9.07353988638551
					    C           7.84054127133672      3.16908980861198      7.80125049328935
					    C           5.55576857999265     -0.60809342257970      1.39017079964232
					    H           5.97827385329514     -1.56725560866572      1.70977257986027
					    H           6.38122382823548      0.00513126905866      1.01189090002522
					    H           4.87073786964596     -0.80057846936651      0.55797885355905
					    C           3.67736825607753      2.16243550547105      4.70421863142385
					    H           4.05701510210679      2.80430843160874      3.89998570640009
					    H           2.85983389378517      1.55589482913379      4.29424556536175
					    C           7.42714849795747      0.90466288883742      7.51141993349832
					    C           3.21114250385872      3.01395392906530      5.88702565414602
					    H           2.66462696667489      2.39159838804625      6.60415909128907
					    H           2.52928524821607      3.81250898468589      5.57388681532483
					    C           2.61091271046588      4.56465073563955      8.61405157887350
					    H           2.58938607680162      5.52130972668936      8.07790299919636
					    H           1.86868139037101      3.92268825401166      8.12520579620947
					    C           7.14916067858862      2.02399358479964      8.35071856282450
					    C           4.26766888939286     -0.42647325383852      5.92423105691546
					    H           3.62192833614980     -0.84645791955459      5.14132909260091
					    H           5.06134148244179     -1.16370770995705      6.09814323159797
					    C           3.46741903516093     -0.22696379549092      7.21367015510876
					    H           4.03733978120500      0.41453370948896      7.90053011953235
					    H           2.53772907775940      0.31025506217506      6.98985016378265
					    C           9.42946123562186      3.54857197431754      5.80139381023402
					    H          10.07682843880452      4.20303690789752      6.39388445248364
					    H          10.05653693412743      2.94438877948038      5.14400682022871
					    C           8.27023371614847      1.34250727561231      6.43051844775451
					    C           6.51678077205905      1.94486875736522      9.70280532580923
					    H           7.24893959504471      1.58356348182616     10.43878214644755
					    H           5.66856834137355      1.25285402281244      9.72365603304029
					    H           6.16569484768519      2.91923880563682     10.04976933666492
					    C           7.96185934245981      4.52006111692631      8.42919284987710
					    H           8.77627819054591      4.54045059728699      9.16713644593404
					    H           7.04488449892285      4.81970102417349      8.94608918179997
					    H           8.18743069369041      5.28988149285189      7.68319464972421
					    C           8.55693037181717      2.72757595401795      6.65174985179904
					    C           7.09415906182884     -0.51371193294729      7.83994769611663
					    H           7.10361520729478     -1.15292214856672      6.95324398014181
					    H           6.11733382982602     -0.60679303767075      8.32213443530015
					    H           7.84304667853569     -0.91659345196164      8.53564311967087
					    C           4.73127011516111      7.21714200143587      4.42516705473531
					    H           4.13262536247127      7.86667686547945      5.07439960418870
					    H           4.45133199707714      7.43063020362398      3.38811456154559
					    H           5.78398872035525      7.49761585284510      4.55096447861347
					    C           3.12518226713106     -1.55359124896921      7.89059601317094
					    H           2.54541386756573     -2.19818042700017      7.22044763390498
					    H           2.53562207257625     -1.39795515421561      8.79995278670429
					    H           4.03453457925235     -2.09872633369859      8.16810307358973
					    C           2.20136828357298      4.79160788245761     10.06997888538973
					    H           2.90077511947407      5.46765150877681     10.57410474596677
					    H           2.19170077097730      3.84784706855763     10.62653541812736
					    H           1.20130818620249      5.23184998828037     10.13736533738187
					    C           8.90616845298914      0.50345410786000      5.37084667962260
					    H           8.90636036288384      1.01028334275871      4.39992702450372
					    H           8.39077830902121     -0.45328074821555      5.25104688477396
					    H           9.95352983926756      0.28428424880816      5.62034580449048
					    F           6.62175822842608      3.35132224875864      4.69287082931904
					    H           4.39577978549345      4.80809665445573      0.97737267894848
					    H          10.13467724498426      7.11673966501656      7.14065546069636
					    C           4.74259100667119      3.83631379840484      0.60812716478114
					    H           3.91067005788259      3.13019752482609      0.72599285088133
					    H          11.50397961757844      6.06493760401169      6.76514093067479
					    C          11.22010368085936      7.10197236919717      6.97546816263435
					    H           6.26102405600396      2.35280619086562      1.04209795165841
					    H           4.92691905427911      3.94087623884266     -0.46720525312029
					    C           5.99431232449356      3.37063340393944      1.36185914553446
					    H          11.38731927178020      9.06436144425486      6.06495690844086
					    H           5.78502856288092      3.29368654862153      2.43718799087501
					    H           9.97494914851010      8.55180853140693      1.35818154727781
					    H          11.69536969782019      7.39654634199686      7.91833552009006
					    C          11.61933302721305      8.01959440898238      5.81273425964101
					    H           9.53237331996388      5.98286587274614     -0.57262538016149
					    H          10.76822132649183      6.97731778779976      1.24717006160204
					    C          10.94900958660189      8.04780458905983      1.39011926658063
					    H          12.70766975731630      7.99138142191677      5.67004748637208
					    H           8.53362922223483      3.06024391036771     -0.61011596919909
					    H          12.66370665793358      7.83925699275136      2.69708998272390
					    C           9.67462756076567      4.90243027073072     -0.68737534992324
					    Bi          8.36485285244830      5.08110517920621      4.43743416220715
					    H          10.43146345843060      4.59356229863670      0.04163681032379
					    C          11.66650616934384      8.29681928394223      2.72338620404838
					    Si          7.55188603349110      4.43865622185082      1.20243095227927
					    C           8.36329424686304      4.13537398209931     -0.47371985210746
					    H           7.22611756458556      6.86341899809268     -0.76278109718395
					    H          11.53263989417592      8.40780835055399      0.53503987933117
					    Si         10.71241326606547      7.59651410824937      4.19393200481255
					    H          10.08602169180089      4.72877792815522     -1.68826156830981
					    H           8.01240774757510      6.80838936809676      1.61866734435769
					    C           6.51262933322371      6.91756588528029      0.06583307357430
					    C           7.09194896168084      6.27713769145342      1.33699443001462
					    N           8.67257484053372      4.12913006520330      2.50023534753810
					    H          11.83241158924415      9.37162747061456      2.88321438012015
					    N          10.39987551006198      5.89917293389752      3.95476263808138
					    H           7.62748505696584      4.41928848109889     -1.24128034994782
					    H           8.35342123735830      8.08732532878964      3.52399303176322
					    H           5.59502094758402      6.42060524749228     -0.26322045313977
					    H           6.27521489500751      7.97599485373971      0.22409613929609
					    C           9.02417223992999      8.46463001750931      4.30804338781687
					    H           8.14765999629617     10.47220855967936      4.30967712781558
					    H           6.39204064402567      6.42301041946622      2.17345470712959
					    C           9.12594328620059      9.99346288902360      4.18889376591430
					    C           9.80166018467063      3.31759689740229      2.41764414160107
					    C          11.37774435421479      4.96869918888175      3.61269523411470
					    H           8.54155622923997      8.20870715764130      5.26366696245585
					    H           8.66298488928428      1.76349293356685      1.51219822933199
					    H          12.91677059475546      6.13424487338366      4.52964959404257
					    H           9.79260888473152     10.41770141339383      4.94792821164915
					    H           9.51785941622721     10.28874789939625      3.21010979354985
					    C          11.09921040527537      3.72386857888905      2.91276409135069
					    C           9.66163357375169      2.06988874761712      1.81236920980983
					    C          12.70379454259733      5.22646417924695      3.97512227844214
					    C          12.20039431211659      2.82420488974731      2.67125783600020
					    C          10.74755231228268      1.21626708106127      1.58908791558359
					    C          13.75840823042876      4.35337018073164      3.69745325114114
					    H          10.58923291056820      0.26005699831946      1.09691522836595
					    C          11.99742163482184      1.58865563173258      2.00770911643210
					    C          13.51565428222182      3.16164103353677      3.06631700771613
					    H          14.76507413946351      4.61833947467104      4.01058379266963
					    H          12.85711506422027      0.94477698063375      1.84395368079629
					    H          14.31911890633097      2.46054962230939      2.85904807465593
						
						137
						5b-H_non-interacting
						  Fe          4.81168147288898      3.17361012343503      3.79302833379870
						  P           2.94763002606791      3.53891516580888      2.81512352576895
						  P           3.73311276273786      3.09100758250624      5.64423716954648
						  C           2.93338052099624      4.77475651053397      1.41869653713996
						  H           3.50453042844765      5.63669992875374      1.78970452656375
						  H           3.53336620327945      4.34123890936985      0.60648487462862
						  C           4.63484729934828      5.56933103432336      6.74722010410162
						  H           5.36879490711621      5.59125215109278      5.93483672331025
						  H           3.73317780735825      6.05981029512685      6.35317067957331
						  C           1.58177080838565      5.23436066850744      0.86644001143341
						  H           1.03144248458237      4.37953403630469      0.45505385256651
						  H           0.96519139207767      5.64074717675804      1.67798452319075
						  C           4.31863126829712      4.11586180137650      7.09308144822373
						  H           3.55758148758896      4.07740213558518      7.88500178188825
						  H           5.21808107533104      3.62930711234624      7.49731954554430
						  C           3.43419705173237      1.45498691807887      6.50161713716594
						  H           2.94786800662323      0.81614891255346      5.75102553594603
						  H           4.41482569297026      1.00276131801474      6.69363279528340
						  C           6.57832619242163      2.22813390385821      4.45298518474937
						  C           1.74910780013195      6.29543554470123     -0.22244637014297
						  H           2.33809022263244      5.90623165495777     -1.06067828359536
						  H           2.27026152356960      7.17690881783254      0.16722881055629
						  H           0.78079196026863      6.62270331249773     -0.61554227539605
						  C           1.79047283031105      4.34796537629144      4.04225559682761
						  H           2.08929543456657      5.40267783205342      4.08187852085422
						  H           0.74747585650021      4.30711438598710      3.70552123143867
						  C           5.79656409790833      2.10976777335564      2.28145808017812
						  C           1.96132453133094      3.69336501761256      5.41456134785588
						  H           1.31242027342676      2.81263552761939      5.49175358713361
						  H           1.67290289723227      4.37450255550535      6.22451734548337
						  C           2.61651263845772      1.45676303400845      7.79679903119664
						  H           3.17915333444108      1.96330056790599      8.58956798724356
						  H           1.68947033853478      2.02900412663826      7.66118640292911
						  C           5.91557617163147      1.37641217515498      3.50335045281037
						  C           1.90243701993898      2.18274608891781      2.05538676939516
						  H           0.89849110295699      2.56674459280482      1.83040339389695
						  H           2.36755681096439      1.93401874451770      1.09065594297584
						  C           1.80917964143894      0.92527783881733      2.91806408306835
						  H           2.81523671033762      0.66630155953456      3.27151681077707
						  H           1.21737381575837      1.13958216738552      3.81816892346318
						  C           7.62371919865081      4.59809159728869      4.41133072745680
						  H           7.28135091744242      5.58078762867766      4.07477283281503
						  H           7.64868141925409      4.58323932183217      5.50171823297053
						  C           6.38091840645218      3.40942468784589      2.46413944519374
						  C           5.59080238081396     -0.06856889466536      3.70877920903475
						  H           5.19851698473638     -0.26062795632767      4.71222993734534
						  H           6.48521661707024     -0.69593343319721      3.58001529207344
						  H           4.84397715229366     -0.42000876557883      2.99095822504387
						  C           7.05338668952184      1.82544479362704      5.81162925818960
						  H           7.03078169442000      2.65470814440176      6.52422597968474
						  H           8.09631317473270      1.48726614293429      5.76352953021800
						  H           6.46432656557404      1.00160037541917      6.22245327434963
						  C           6.86412622574145      3.47812236757922      3.82016364457833
						  C           5.28204285753881      1.55855054622869      0.99002098431749
						  H           4.49452214542414      0.81675421369717      1.15328884311883
						  H           6.08952343551293      1.06547292609457      0.43179993924454
						  H           4.87419440845774      2.34364274659522      0.34636780299967
						  C           5.16315965387315      6.34307352193093      7.95432216054273
						  H           5.39560957266675      7.38033345615216      7.69073956697139
						  H           6.08605267784021      5.88818794834620      8.33228404726727
						  H           4.43271900396255      6.35599610607154      8.77209421665257
						  C           1.18727433485234     -0.25389737330362      2.17179630470122
						  H           1.78596904692308     -0.51823053075716      1.29211356523459
						  H           0.17618119227986     -0.01507642690160      1.82266487484156
						  H           1.12126684070824     -1.14143920696273      2.81020180016097
						  C           2.27435775943364      0.03666440916639      8.25010324890963
						  H           1.67031024708972     -0.48064847912742      7.49608824335689
						  H           1.71056578161818      0.03994846470251      9.18898255016352
						  H           3.18456173039437     -0.55327439644884      8.40651356716418
						  C           6.59565628883606      4.46013838158478      1.42180410340648
						  H           5.87322491593486      4.37582117732468      0.60570585887315
						  H           7.59717361908829      4.38429597507842      0.96972871569463
						  H           6.49516035132635      5.46539388366155      1.84377798931826
						  H           4.65165427299797      4.66386348136320      3.97611814732593
						  H          14.10158209386422      1.37662847130483      2.35359468446277
						  H          14.31679710932014      6.67826678829627      1.42787167216617
						  C          13.61861229578914      1.22360323405992      3.32488625077958
						  H          13.20757529416441      0.20772272665552      3.32934785849270
						  H          13.10986062274285      7.96564525595774      1.38526576689833
						  C          13.64466470063303      7.27902458314230      2.05039201210483
						  H          11.81076416042301      2.25673747740664      2.75049464933758
						  H          14.40121202236354      1.26409729955462      4.08961017830180
						  C          12.52735746605062      2.27439331058234      3.58312207481650
						  H          12.09020548034206      5.78006945604037      2.14515696633391
						  H          12.96914545627963      3.28014788317683      3.57286286378505
						  H          10.06987376572861      7.25967915033675      1.29203262634423
						  H          14.27007027655163      7.88588626853294      2.71405035426760
						  C          12.67199766869230      6.39655743888105      2.84557438154074
						  H          10.50875794399286      0.17249933570295      2.95053111744836
						  H           9.01451590667675      8.67185452199897      1.37919682335477
						  C           9.55975456257691      7.93992319820921      1.98567529900674
						  H          13.23338503237219      5.68286811622119      3.46522394818074
						  H          11.53828425553426     -0.46279357707589      5.13946562774663
						  H          11.26666247625703      9.22172053267009      2.38801859094252
						  C           9.89833749423956      0.15693323497743      3.86025131670870
						  Bi          9.79261682939301      4.41277674216249      3.67157014435235
						  H           9.34881410462335     -0.79129254002736      3.86783574015466
						  C          10.54981273731884      8.60682393919372      2.95049198391363
						  Si         11.62648299185517      2.00850768774255      5.22954377936430
						  C          10.76775587016037      0.32130548529989      5.11671360706631
						  H          14.06790455073316      3.71443726936352      5.86916889835010
						  H           8.81262412825934      7.35313672481631      2.53549780790963
						  Si         11.51886105230318      7.36024755747615      3.99946143598174
						  H           9.15334470783648      0.95803614275014      3.76812078982137
						  H          13.65266271536638      1.25356811022453      6.39295201297942
						  C          13.57111331508640      3.39274208442590      6.79210960516245
						  C          12.90058470413725      2.02233278606200      6.62129459153137
						  N          10.51736972066202      3.34972380596758      5.43403704439940
						  H          10.01463265423933      9.30649818767174      3.60644999824477
						  N          10.49667772319747      6.16882024995479      4.76374419511446
						  H          10.15844145498449      0.15475465048456      6.01487744970295
						  H          13.27653069912765      8.89723334906517      4.73698116828364
						  H          12.83150479778556      4.15912198690875      7.04626402592776
						  H          14.32678791583978      3.37919555179024      7.58539258908290
						  C          12.55619505782710      8.27181590236811      5.28457555429039
						  H          13.93962491403701      6.63468282105860      5.72903818877761
						  H          12.43842570613751      1.71335004885180      7.56634638792060
						  C          13.29228871889834      7.34251856086499      6.25893367402409
						  C          10.05062086253304      3.81300423108786      6.66856304186245
						  C           9.91522483421545      6.30952627979956      6.02699029184542
						  H          11.92457060077740      8.97291720388650      5.84351987165770
						  H          10.03137888074704      1.82865823118880      7.45265041600952
						  H           9.55428784179992      8.38043996264090      5.68483256496627
						  H          13.92139135497333      7.90621442256308      6.95677721850540
						  H          12.58174082707139      6.75533764458413      6.84993027668431
						  C           9.74804272558462      5.20416812636980      6.94946011815040
						  C           9.85678458750444      2.87438549542500      7.68173455294918
						  C           9.49897876331889      7.58060887986430      6.41659629277916
						  C           9.24003485468778      5.51960512807303      8.26257065017853
						  C           9.40393352566660      3.21285367346287      8.95938264405805
						  C           9.01501951325189      7.86007565923120      7.69854109790254
						  H           9.27872679969125      2.43348864220887      9.70626543892678
						  C           9.08686526101207      4.51428250618322      9.24560055150592
						  C           8.89790496336370      6.84797197726421      8.61258380458436
						  H           8.72401710477950      8.87538533345346      7.95412088330490
						  H           8.71130565172448      4.79815306836958     10.22468655061250
						  H           8.52566425273611      7.03939838756620      9.61516682974569
						  
						  137
						  5b-H_interacting
						    Fe          6.44248883831272      2.39160624925373      6.40371291160361
						    P           5.13593534998030      1.17526432995640      5.19731632139765
						    P           4.75636313625454      3.70308470354671      6.74612793453789
						    C           5.81212687916858      0.46115389064268      3.61506503848217
						    H           6.55273909508323      1.18151650914424      3.24598925206488
						    H           6.38083505992272     -0.43330235089307      3.90607858566548
						    C           4.67861091364939      5.73792644560517      4.69734240046017
						    H           5.38661765579093      5.11784114705115      4.13238872902375
						    H           3.67725546856786      5.41670844623214      4.38465150224187
						    C           4.82023624331450      0.10285589024060      2.50700973759106
						    H           4.03726125641129     -0.56367922629861      2.89059524792851
						    H           4.31270366601626      1.01147931291847      2.16033638569975
						    C           4.85802724123521      5.49501125978811      6.19619311915052
						    H           4.11486836147762      6.08987848247825      6.74345567637280
						    H           5.84632542242296      5.85954467461759      6.51335606376846
						    C           4.05511362821552      3.93907562035403      8.46241439846475
						    H           4.03923534547990      2.94199529493708      8.92026571741349
						    H           4.79282411673686      4.52332090080201      9.03031226434876
						    C           7.85046181592109      3.12034440357315      7.79432701906475
						    C           5.51836221991930     -0.57140699952665      1.32526462138163
						    H           5.98372772372225     -1.51505947942002      1.63120798622346
						    H           6.31047805873292      0.06956769000742      0.92092263559564
						    H           4.81533174832949     -0.78850319602144      0.51424934632676
						    C           3.68486271260931      2.21938202246769      4.64376374112675
						    H           4.03015571127902      2.85399225976809      3.81866626069698
						    H           2.86458524499761      1.59655596844637      4.26478961903090
						    C           7.38081314808178      0.86987806646712      7.52740027912807
						    C           3.24337885438004      3.08116308917063      5.82695976286644
						    H           2.68543164260466      2.46980170938072      6.54418495104620
						    H           2.57997461539710      3.89834766548697      5.51938884328597
						    C           2.67431508473467      4.58626701400622      8.60396930552489
						    H           2.66298492429480      5.57716337836050      8.13481937680930
						    H           1.92412348810833      3.98713643882357      8.07430891263082
						    C           7.14414128223586      1.99820595400650      8.36128833121350
						    C           4.27585979844795     -0.35284440092696      5.85688991147718
						    H           3.62955175248391     -0.76858245563058      5.07206894483746
						    H           5.06378289979298     -1.09569704192748      6.03344868203635
						    C           3.47303900755672     -0.15244803889105      7.14313418587657
						    H           4.04748585534333      0.48258664538730      7.83235614822057
						    H           2.54865230078408      0.39420350734537      6.91920225569714
						    C           9.51018481659107      3.43006797929835      5.82729986582269
						    H          10.20484514609725      4.01142943495927      6.44114665493783
						    H          10.08646766637514      2.79946381753450      5.14870399822222
						    C           8.22938545833156      1.27587175434678      6.43779170479404
						    C           6.51369777621710      1.94281889413650      9.71582313314296
						    H           7.23129405366340      1.54648542243041     10.44836609644591
						    H           5.63557500074811      1.28913060768234      9.73747309544743
						    H           6.20574683339894      2.92988719703481     10.06785775489720
						    C           8.01253081441534      4.47076691259232      8.41482883868234
						    H           8.85329414836990      4.48394282276659      9.12311899030913
						    H           7.11780165202519      4.78110389795430      8.96312858162266
						    H           8.21848833299101      5.23945847390998      7.66143884282861
						    C           8.54984058720855      2.65318002762329      6.63997924262987
						    C           7.02178366703297     -0.53817626764363      7.87495755830384
						    H           7.01897310193047     -1.19009174703952      6.99775978686587
						    H           6.04304659899539     -0.60748865603782      8.35697380214052
						    H           7.76218831349058     -0.94669981461030      8.57678450248006
						    C           4.86670048745040      7.21066662456238      4.33489024388921
						    H           4.16807035435880      7.84291574170417      4.89472949365099
						    H           4.69419699334296      7.38658707160910      3.26744350238878
						    H           5.88299037090790      7.54857717700370      4.57051859755101
						    C           3.11421973048880     -1.47741224975268      7.81550693934505
						    H           2.52462420195390     -2.11154599576279      7.14379024666488
						    H           2.52849557197790     -1.31839790777916      8.72706210547616
						    H           4.01653584097939     -2.03637931901749      8.08861252895034
						    C           2.26670667220266      4.72065937990985     10.07233170483820
						    H           2.97613480120800      5.35049787684727     10.62061036624428
						    H           2.24414875701678      3.74150701153877     10.56361695705492
						    H           1.27295007607260      5.16968447637394     10.17105150498718
						    C           8.85649916989337      0.39358244958909      5.40689247206217
						    H           8.91072044964715      0.88512411943119      4.43042623278229
						    H           8.29782428334271     -0.53772351662370      5.28103664085740
						    H           9.88186200957323      0.12289651819698      5.69543415790941
						    H           6.57962884441761      3.14716815167292      5.06543657208538
						    H           4.48333775098487      5.11871073619909      1.37125068998443
						    H          10.01122469008637      7.04153514679503      7.07786229992632
						    C           4.66734027052795      4.13359482572621      0.92761691533117
						    H           3.76577832388882      3.52975394888336      1.09069792591814
						    H          11.42705882878819      6.05952097840062      6.68285436928506
						    C          11.09678481540784      7.07776433275696      6.91639323495483
						    H           6.03042762685692      2.45940535608677      1.13307308566701
						    H           4.77098961921872      4.27444547862472     -0.15402757572043
						    C           5.90952301779409      3.47483147322581      1.53748014065728
						    H          11.17552407226535      9.06666903899751      6.05378207232941
						    H           5.76997273998821      3.33852605556537      2.61905617854964
						    H           9.88806553517952      8.46397550010022      1.26293012497917
						    H          11.55441384329472      7.36952740572640      7.86865291342020
						    C          11.45988337807284      8.04069485801198      5.77875542447209
						    H           9.57869653117427      5.72191369576616     -0.56738337849882
						    H          10.88284447994076      7.00734865835024      1.14885614862199
						    C          10.91579479340879      8.08655507129571      1.33293903786592
						    H          12.54939492006504      8.06787117719465      5.64552693516923
						    H           8.44830387631081      2.84915675406192     -0.42825285107303
						    H          12.56797290283529      8.01585780730591      2.72927506810654
						    C           9.67052271368832      4.63167018059078     -0.62694981013745
						    Bi          8.40852043246857      4.96139675030942      4.55330743516796
						    H          10.43527116678565      4.32812706107626      0.09565077950024
						    C          11.53326679409861      8.38005124580802      2.70604139482725
						    Si          7.56813132757389      4.36274645765943      1.32958315617730
						    C           8.33220497749096      3.93650362421385     -0.34028806617674
						    H           7.38326723039046      6.74127425565329     -0.71577775752210
						    H          11.48985917346051      8.54686279719430      0.52064820488742
						    Si         10.58059380889983      7.61449494623437      4.14544222198323
						    H          10.04426198934342      4.38759027347241     -1.62774972493540
						    H           8.33126135995151      6.65151693993321      1.62381627224991
						    C           6.75677265331866      6.92598457747132      0.16302587121817
						    C           7.33375941112273      6.24275946856151      1.41126407931281
						    N           8.62084266724828      3.91500863395338      2.65067132016376
						    H          11.59507153957426      9.46433279412150      2.87836757672978
						    N          10.32445312161636      5.90704506642708      3.88366892104012
						    H           7.59021301478676      4.21748629932324     -1.10354515776658
						    H           8.19610463076773      7.99594533067365      3.50341582452536
						    H           5.75024725524593      6.56886034346380     -0.07399533771051
						    H           6.69596191171503      8.01258334404416      0.29640862962562
						    C           8.86115846515604      8.40962597635036      4.27203378351152
						    H           7.89696026214301     10.37531243898273      4.29897478217275
						    H           6.71611262827962      6.49460505022740      2.28593465195907
						    C           8.89040922208010      9.94044472330994      4.14155412871141
						    C           9.82133664042746      3.21508252312290      2.49280389114147
						    C          11.33928869734154      5.00786188765092      3.55496726473291
						    H           8.41262923078424      8.13904771096682      5.24053510028395
						    H           8.74742455259668      1.57152409254210      1.67956463403517
						    H          12.83406233920127      6.26817294217715      4.41683439701573
						    H           9.56665539406939     10.40033344620150      4.87098113020718
						    H           9.22855007652177     10.24561313654299      3.14585093675175
						    C          11.10928614173759      3.73005919069345      2.89749038849743
						    C           9.73905157822629      1.95350435423543      1.90918175550736
						    C          12.65731282672289      5.34491454422990      3.87563464087235
						    C          12.25814525402130      2.90596442295903      2.60933502244161
						    C          10.87037013854399      1.18295378725655      1.62137158071809
						    C          13.75498539115666      4.53917679282765      3.56219961472615
						    H          10.75647960262009      0.21232148062387      1.14603106148971
						    C          12.11016196910583      1.65360499377029      1.96458310579153
						    C          13.56465933881922      3.33358527933737      2.94080160037774
						    H          14.75353083275672      4.86975938434289      3.83587605064650
						    H          13.00448826923105      1.07190721646349      1.75904092235529
						    H          14.40289757790239      2.68654963915173      2.69874251212067
							
142
Compound [Bi-NH2NH2-Fe]+_non-interacting
  Fe          4.87217036858904      3.43541917390375      3.58988286987479
  P           2.82662510346295      3.68946909080617      2.81800622164997
  P           3.94319279085711      3.03901666235140      5.55855697498454
  C           2.56476906486409      4.98181946602045      1.49084852782410
  H           3.26657323461822      5.81078884131304      1.66060660934590
  H           2.89724080742132      4.51243898573000      0.55368300244633
  C           3.87810780933828      4.92432574500121      7.80190916030506
  H           3.41142129308684      5.63268494580074      7.09993487477297
  H           3.04311598558031      4.42444255153916      8.30884522420898
  C           1.15367189636620      5.55478587174520      1.31161685941382
  H           0.43497041606810      4.74612943696606      1.13483687976100
  H           0.83692657910171      6.05704842208222      2.23377840653862
  C           4.71929113081889      3.88598891348246      7.05440647759591
  H           5.02457283291263      3.10040803805704      7.75631068571015
  H           5.65674924586356      4.33905890487472      6.70972379576944
  C           3.80553205959662      1.30517944469831      6.22202692476903
  H           3.37226190483810      0.68118150720012      5.43156475627173
  H           4.82851116664317      0.94450620118149      6.38221858138466
  C           6.61122595395181      2.25325316371721      3.98679600750468
  C           1.09487421061900      6.54529081360185      0.14861713105679
  H           1.37031862118163      6.06205545106503     -0.79480211302307
  H           1.78129888238304      7.38396543290761      0.30876484431886
  H           0.08754281565747      6.95581646758235      0.03300026149147
  C           1.80099632102443      4.32996182325192      4.24603596755072
  H           2.04125895461396      5.39316152391165      4.38983152190943
  H           0.73051350015368      4.28728111184172      4.01149158520088
  C           5.60347417410341      2.36645929435445      1.90580496913503
  C           2.12466848080943      3.53077985452470      5.51109761383066
  H           1.56446750953809      2.59050228755921      5.50173859955579
  H           1.81612186075997      4.06776772318873      6.41280973577528
  C           2.99759658039201      1.13441367125590      7.51368172407975
  H           3.40387173494046      1.77413100970447      8.30673794047898
  H           1.96068942779988      1.45637826235474      7.35988623499459
  C           5.74207270619135      1.55479354236489      3.07636653523843
  C           1.79085024204911      2.31752244935741      2.11370855624915
  H           0.79684160912932      2.72317033282909      1.88615453633080
  H           2.24479187561035      2.05791308395853      1.14895856409331
  C           1.65766927562460      1.06301759110427      2.97681525067155
  H           2.64261989340706      0.78482273331262      3.36707770766534
  H           1.02377640699131      1.27610093771864      3.84643188072869
  C           7.92887385512488      4.45087659101200      3.96586173275490
  H           7.83471860314766      5.46765551743132      3.57242767923701
  H           7.89642165548829      4.46746080541510      5.05762719937674
  C           6.35071476003380      3.56695741793706      2.09289265628517
  C           5.33840258435184      0.11988098810598      3.18842739634895
  H           5.10030020262175     -0.17009790799916      4.21396730002870
  H           6.16166693501267     -0.52486764140426      2.85145447380774
  H           4.47287647119223     -0.11441008325806      2.56399087588464
  C           7.20231709326955      1.71747485999088      5.25306167976580
  H           7.03659094285004      2.36971986875530      6.11630334425068
  H           8.29141137579527      1.63097580644405      5.14877621815682
  H           6.81741592215366      0.72246636270338      5.48751061612222
  C           6.99518653064813      3.48238869053862      3.38192427629973
  C           4.97429479930986      1.94269447271000      0.61948535789534
  H           4.21250738529194      1.17383346518217      0.76517098888488
  H           5.74398950190528      1.51340968024911     -0.03531182033034
  H           4.52450877325835      2.77998975035205      0.07798941949822
  C           4.71280128094544      5.69559612830780      8.82298227654527
  H           4.10046954149467      6.41950472376511      9.36888710926897
  H           5.53069809756122      6.23813050573232      8.33426512054422
  H           5.16291278017825      5.01235853606146      9.55067195277408
  C           1.05907347776655     -0.10472716461114      2.19421877009390
  H           1.69720289236297     -0.37901305112364      1.34641405530668
  H           0.07114552375135      0.15041877752582      1.79618945571498
  H           0.94597549392700     -0.98947820857519      2.82797123767388
  C           3.00791151490633     -0.32099431693677      7.98406543285411
  H           2.58305201469691     -0.98377378953048      7.22241958418633
  H           2.42080075737437     -0.44275173960698      8.89907854199722
  H           4.02810822971790     -0.66079472510886      8.19236786449842
  C           6.57881622321063      4.62996159691813      1.06552244465002
  H           5.68961678257577      4.80932320932537      0.45287228377426
  H           7.38959428702588      4.34482560463289      0.38129056889793
  H           6.88441193695057      5.58492828780424      1.51017175398558
  N           4.91438846928101      5.51388913481667      3.82884386519972
  H          15.02303691930846      1.53082942276663      3.67938885782196
  H          14.46081263956074      6.24397749085151      1.12502469589733
  C          14.29301628335007      1.33284518856696      4.47081819231621
  H          13.96417280787346      0.29344899935236      4.36087445030943
  H          13.59078426874430      7.76176588826524      1.35204940879488
  C          13.91301369447937      6.84507748956309      1.85770077467435
  H          12.66542018276806      2.26361971911747      3.39713944251153
  H          14.81883857323921      1.41166151031513      5.42765974055762
  C          13.10960352790975      2.31127623346894      4.40249626606720
  H          12.08994932036668      5.70720215157339      1.61584965570085
  H          13.46947245190071      3.34325053303346      4.52427632267118
  H           9.63074856147471      6.85628360244820      1.41834673439376
  H          14.62034650376329      7.13432835940151      2.64125505349928
  C          12.72182068183941      6.06739135381235      2.44232763712951
  H          11.45150078325244      0.02610084100042      3.32065928127673
  H           8.93118483054646      8.47351529246463      1.31962047861273
  C           9.42684476011118      7.76841795916403      1.99624903633822
  H          13.09360562114471      5.16892065858256      2.95536772085106
  H          11.85418509164983     -0.47942542018123      5.74205671356429
  H          11.37407038838482      8.69577687697900      1.78558630625167
  C          10.61614527200514     -0.00837577623800      4.02837523734061
  Bi         10.18987468751866      4.04562073717895      3.55130043362588
  H          10.14417329067852     -0.99200766087789      3.92836397406440
  C          10.71310671966256      8.35405800328352      2.59453065443839
  Si         11.80068236330673      1.99155215782802      5.73137317328082
  C          11.08850927578575      0.25840938993415      5.46431962515006
  H          13.87040835904600      3.85835102139191      7.00696937279203
  H           8.71357448863672      7.50911858280615      2.78847789921453
  Si         11.68546915337484      7.10391605803562      3.64123639495586
  H           9.87867493010067      0.73598384750466      3.69662800631572
  H          13.42137749224684      1.38894780076116      7.44731329677542
  C          13.14234929086550      3.52344101959215      7.75409001425373
  C          12.60305484106092      2.12335205359509      7.42902037327546
  N          10.58232378677869      3.24767072835301      5.52937699330364
  H          10.47853710109111      9.25640623510033      3.17400291173370
  N          10.65362986345298      5.95405437865960      4.48387074233613
  H          10.26032031900865      0.09641454403092      6.16831986467604
  H          13.48932311012165      8.61677422101006      4.32635989999131
  H          12.33358979102725      4.26155985963075      7.77813600517912
  H          13.63970797396637      3.54378489081915      8.72936692773624
  C          12.80265921185277      7.96425476288796      4.88423157020464
  H          14.19894692703987      6.29699757205077      5.15471119453796
  H          11.90542386919642      1.79937854734207      8.21032166734376
  C          13.58798048163965      6.97745910629005      5.76014802113917
  C           9.87073975075294      3.83948978184406      6.57675266160025
  C           9.91662840187435      6.24257229019349      5.63646198505476
  H          12.20889717810655      8.63471886045085      5.51818637616147
  H           9.61246791503341      1.94134340249591      7.50929277770150
  H           9.71470794652400      8.28353879313132      5.04727395523504
  H          14.26156267817575      7.49730739282563      6.44948122432119
  H          12.90825137049648      6.36125919039771      6.35739033076790
  C           9.56691433517342      5.25426883412199      6.64086914936810
  C           9.43036887198159      3.00727036109841      7.60450048766335
  C           9.49828639593053      7.55965499658291      5.82608334540776
  C           8.83416137702377      5.71538789814558      7.79557600576508
  C           8.76145188415770      3.48677920818654      8.73439078040302
  C           8.81039729876587      7.98528624497662      6.96689610324930
  H           8.47186984068756      2.79602247609210      9.52160595854684
  C           8.46521838541631      4.82119315664076      8.82860941870753
  C           8.48249230225784      7.07906790260585      7.93986174328519
  H           8.53195271247883      9.03062990526892      7.06477253808587
  H           7.94554926746373      5.21944094234270      9.69525919326128
  H           7.95703947889404      7.38851677838772      8.83900817664292
  N           5.47839421845859      6.33693956495849      4.91718349830939
  H           3.99728097644550      5.93274755711710      3.68874291424720
  H           6.39327736398611      5.94310600544766      5.13081599034432
  H           4.91045877087737      6.14798470120410      5.73894742983005
  H           5.42792275485656      5.82369816438052      3.00470995983388
  
  142
Compound [Bi-NH2-NH2-Fe]+_interacting
  Fe          6.15301314745957      2.71897364202651      6.44595479354608
  P           5.30791677721981      0.99265467383978      5.33711523769469
  P           4.03257218702297      3.28404829187734      6.90624986948874
  C           6.04080753579368      0.61881224487489      3.66202433010565
  H           6.38166266831249      1.56004488445281      3.21141500663338
  H           6.96425059612448      0.05348210502789      3.85033904943628
  C           2.91165471395994      4.93790527270105      4.78278453587971
  H           3.71691772023778      4.52688799823200      4.16080441645065
  H           2.04677097718882      4.29253354910842      4.59103719630421
  C           5.16000096891719     -0.12814739754943      2.65413782982468
  H           4.80909957485124     -1.07586562289995      3.07976634050143
  H           4.26310822523666      0.46263642069509      2.43170429614816
  C           3.26103861949268      4.88380511846207      6.27542528949525
  H           2.33935223021218      5.05373062682611      6.84432257902981
  H           3.92454848828625      5.71659364441109      6.54813882945451
  C           3.43819516571355      3.32443519398090      8.66762564202332
  H           3.85301664795980      2.42787046066798      9.14089523662257
  H           3.92326712893450      4.17976738680032      9.15699529680864
  C           7.32337691371333      3.90178968738322      7.79543934503822
  C           5.91102190284774     -0.40792673882658      1.35257094438840
  H           6.79677630724044     -1.02576185400591      1.53401869016597
  H           6.24284320390479      0.52514557812806      0.88256628828503
  H           5.27402829370881     -0.93472447455272      0.63575052991645
  C           3.52238430345219      1.37651484363736      4.93770374188692
  H           3.50250653721477      2.06516876031105      4.08155361377925
  H           2.99026008169598      0.46939054199077      4.62585671850516
  C           7.44774372984021      1.58990689285967      7.68967356170136
  C           2.87044266877883      2.02301853556210      6.15688294201859
  H           2.68645858353258      1.27148379307245      6.93113662485653
  H           1.90057020397176      2.47080727360277      5.91261804845338
  C           1.92878388217826      3.37063871925792      8.93189726259257
  H           1.48710729482371      4.28586229716126      8.52225618906082
  H           1.42950022220043      2.53229091384346      8.43221365181073
  C           6.90438231122351      2.67463300740699      8.42960281071889
  C           5.18871521723673     -0.72976492736039      6.02310541830965
  H           4.81868769001686     -1.38106098155303      5.22091629899738
  H           6.21089933817804     -1.05945789784544      6.23810086558365
  C           4.30913490563696     -0.90140388159828      7.26436037342740
  H           4.51468022240947     -0.09707229163199      7.98414802505772
  H           3.25458135498504     -0.80171069989304      6.97950234912856
  C           9.17489189782218      4.44562977869420      6.05969118007427
  H           9.62582926093604      5.08579644168263      6.82882181719386
  H           9.97780929076019      3.85916096917859      5.60909335862791
  C           8.19825576915276      2.12787071656657      6.58463881336317
  C           6.37039578666379      2.55508902317738      9.81995662171087
  H           7.21936079130060      2.45355141837601     10.51030352998637
  H           5.74410863299853      1.66926298148509      9.95547384866138
  H           5.80457049977154      3.43284699959566     10.13545672685636
  C           7.14322787340283      5.27859623270596      8.35220586901749
  H           7.85776178200525      5.46942512609939      9.16489306499302
  H           6.14013350857404      5.42957127881683      8.76371766048009
  H           7.31466318618539      6.04679338302546      7.59022892115858
  C           8.21122106825949      3.55112197973693      6.73353094981735
  C           7.53139994963109      0.18747962904554      8.19690059800308
  H           7.83800971686802     -0.52028091251673      7.42526373843969
  H           6.59687259147180     -0.16100379964565      8.64089696996907
  H           8.29722398609564      0.14786334038299      8.98337422894419
  C           2.59354821350710      6.35781465206583      4.31593127684457
  H           1.76405770343059      6.78144414834379      4.89154511320260
  H           2.31168207830681      6.37544893820136      3.25872574357930
  H           3.45469277544954      7.02439101034774      4.44821947803121
  C           4.51790517337403     -2.26461747921762      7.92232641334139
  H           4.29350244764146     -3.07563544339667      7.22133098799550
  H           3.86868720842528     -2.38738550138563      8.79439121522575
  H           5.55474841397661     -2.38994547225985      8.25320102193945
  C           1.63731015056397      3.30849580472246     10.43231954135192
  H           2.09773723089096      4.15118399066777     10.95914123538399
  H           2.02768825272337      2.38454140160341     10.87238715465890
  H           0.56082634930789      3.34190654365653     10.62418243052957
  C           9.05356341420199      1.35983421699226      5.62957181965025
  H           9.01196724154587      1.76517554532099      4.61374825151259
  H           8.75603183006223      0.30905603470706      5.58067629387097
  H          10.10760804606785      1.38635721313089      5.93837170640090
  N           6.22063268906654      3.78576647237495      4.71585937355872
  H           5.03761936170932      5.22639695782157     -0.57737881939425
  H          10.71283530849401      8.78763903971828      6.09661207409400
  C           5.13383115253955      4.28540747253826     -0.02725339258953
  H           4.14664296551106      3.81105254132003     -0.01042722243557
  H          10.96802117902314      7.11605257308673      6.63866438932970
  C          11.47172037100641      8.07040504124712      6.43394255159337
  H           5.73723306215920      3.53374670920600      1.89663873335007
  H           5.80245290951109      3.64157357696376     -0.60752254307825
  C           5.68227636226204      4.50878491135602      1.39203706404409
  H          13.11817195817530      8.83749950501622      5.24996146623035
  H           4.95768362370718      5.11061570508120      1.96696498567527
  H          12.36436888787686      7.05736894074550      0.65560070048923
  H          11.85917441979336      8.43692057129172      7.39080342984441
  C          12.58158447277619      7.88886741545231      5.39149633118571
  H           9.52774956029494      7.01143860562730     -0.03719379687262
  H          12.65384294657746      5.43130600873111      1.28638456517292
  C          13.08825753689271      6.43213886100906      1.18997605471560
  H          13.33365534348896      7.18375040094968      5.77018609209731
  H           8.42299693983365      4.15711788954691     -0.42774606051404
  H          14.17218306419639      6.38016018165693      3.06694107947823
  C           9.64355741032060      5.92872468093000     -0.16419071218834
  Bi          8.84408736837511      6.11586116776348      4.45223803752738
  H          10.26271090533124      5.56572599271450      0.66272658857844
  C          13.43359929220257      7.01684420751288      2.56516858709745
  Si          7.38820380457621      5.38606586705585      1.45805554080164
  C           8.28302596338646      5.21802679949700     -0.18751576653212
  H           6.62318024738626      7.79522665615006     -0.27149594947066
  H          13.97823389030423      6.34670365133792      0.55749599613406
  Si         11.95956847372106      7.30784706647394      3.70026232202991
  H          10.19943759801104      5.76655404522964     -1.09342506314964
  H           7.97840674593571      7.76724997515091      1.87401648505942
  C           6.14947628654773      7.85492665914661      0.71356668865160
  C           7.03077623638255      7.21506437523151      1.79954620341071
  N           8.42857023140197      4.79496810884873      2.75101264428991
  H          13.92658583487051      7.99297812077808      2.44603338877843
  N          10.92480954954035      5.89112637728196      3.80332638052277
  H           7.64850117254418      5.62431391790311     -0.98640915744646
  H          10.47892779710920      8.29889477613958      2.00581453475480
  H           5.17424696455927      7.36092314993839      0.64230083955531
  H           5.96457819069599      8.91320082976245      0.92347502313284
  C          10.85638017867990      8.66556246048541      2.97141368671428
  H          10.89452335469711     10.76233832635756      2.34154087201984
  H           6.53770202745451      7.34204816618132      2.77552222097233
  C          11.56376118871675     10.01531872098567      2.78111526057717
  C           9.24750380970461      3.65926984274698      2.57156609531712
  C          11.37676032518703      4.57594040583172      3.69980466329492
  H           9.96586131192286      8.81569486680363      3.60099815360648
  H           7.67440919335359      2.68414210065529      1.50054860461467
  H          13.15765143091192      5.03136674856817      4.77676074231685
  H          11.92302517149864     10.41881132142175      3.73382623935163
  H          12.42884754618195      9.92203179612178      2.11663040802969
  C          10.60506626380145      3.53016044621955      3.06041158064692
  C           8.68623354758933      2.58412668841893      1.88150779936689
  C          12.62901573139527      4.26131342591209      4.22408122303702
  C          11.25440521600230      2.25217594837756      2.88288201474317
  C           9.36437258174862      1.38004821108623      1.65905791327197
  C          13.22305112052928      3.00622270619818      4.06435767331895
  H           8.87848167464792      0.58772514700442      1.09718492453041
  C          10.61865571096817      1.20447091572551      2.17607297780471
  C          12.55430723263768      2.01968324539927      3.38935309352978
  H          14.21117057071787      2.82316981955465      4.47694586073248
  H          11.15368462718376      0.26881943516782      2.04314953474691
  H          13.00542957370653      1.04450075581414      3.23205687108280
  N           6.20164858669646      5.23036645488287      4.89850857721397
  H           5.78738356343063      5.39655735253033      5.81042292365795
  H           5.60794144024787      5.66409007054821      4.19287375739760
  H           5.47849930140796      3.53392843603902      4.06317105521564
  H           7.09191555588939      3.59818152628076      4.20533124942707
  
  141
Compound [Bi-NH2NH-Fe]
  Fe          6.15115893885685      2.66291527306332      6.50174017276195
  P           5.24564571516424      1.01034738489030      5.38298522672643
  P           4.11046363864906      3.33693146470540      6.95643192207821
  C           5.99927855326241      0.62770353002670      3.72011500969200
  H           6.52056960262536      1.53827721445463      3.39735460284674
  H           6.78856017147232     -0.11383666900513      3.90633469069001
  C           3.03835022402105      5.13912383352599      4.92718602417880
  H           3.77040564531784      4.64315512258341      4.28057897690795
  H           2.09120376598592      4.61121793624257      4.76212997803077
  C           5.06333471006684      0.12059692214724      2.61990774636666
  H           4.49153968248584     -0.75072532097040      2.96688168842464
  H           4.32727140785788      0.89601810675744      2.37311953689721
  C           3.43622532550770      5.01296814365732      6.40277742395564
  H           2.56333760372179      5.26164742304698      7.01951362787259
  H           4.19598137886156      5.76498986397478      6.65925358479331
  C           3.49423907253081      3.37073008243070      8.71975611504934
  H           3.90515861886293      2.47639575462553      9.20093559007154
  H           3.97678767622115      4.22831016896928      9.20923510083494
  C           7.44026473858989      3.83127399840936      7.75161260539620
  C           5.83599490387641     -0.25065395743158      1.35401966737691
  H           6.56013133194367     -1.04782788407910      1.55528277416153
  H           6.39079656115797      0.61380247187529      0.97372805830804
  H           5.16325501529851     -0.59413240326029      0.56107067107362
  C           3.47873007703143      1.47984964520487      4.96827700751160
  H           3.50224810868354      2.16808640711391      4.11424380417875
  H           2.90106556959868      0.60021222905885      4.65643700110786
  C           7.42250845495592      1.51497421960013      7.73991265040820
  C           2.86126307700620      2.16572949942505      6.18398029221496
  H           2.63024930529680      1.42162589609243      6.95314636600888
  H           1.92175961029947      2.67484980693153      5.93782797472820
  C           1.98418975124413      3.42171317478617      8.97291980202177
  H           1.53198930669665      4.29180101090025      8.48258793807916
  H           1.50096466284433      2.53899427850891      8.53807247154029
  C           6.97189204763349      2.65829471727040      8.45227513940779
  C           5.02476338692429     -0.72598771007922      6.02320715708756
  H           4.63671207024045     -1.34325529163963      5.20073766209492
  H           6.02815474208455     -1.10675073817170      6.24747234127181
  C           4.12630111136407     -0.87664882936971      7.25172682694381
  H           4.36832625200031     -0.09455413272892      7.98449982555103
  H           3.08058840906884     -0.71514236607361      6.96095289749674
  C           9.21939822696529      4.18838273634021      5.89006360761061
  H           9.86351218888684      4.73647117455911      6.59079223015759
  H           9.86832032902262      3.53652364813048      5.30489897799529
  C           8.17460818761247      1.96641519552684      6.59539841861810
  C           6.46145241026049      2.63001391646502      9.85726753581783
  H           7.31329045188133      2.54024228834133     10.54687027191229
  H           5.80692680675138      1.77376720006940     10.04475704094508
  H           5.92280789151371      3.54000798324174     10.12992290749099
  C           7.34110859775348      5.24251648052285      8.23642048147018
  H           8.12166827281772      5.46827329041168      8.97774983221709
  H           6.37412038779843      5.44600194339841      8.70863708361296
  H           7.46617209465150      5.95568897030426      7.41368097583870
  C           8.25463435785302      3.38695780660523      6.66946789429602
  C           7.40453367376534      0.12022634911051      8.27909219599005
  H           7.64901486920218     -0.61918826238446      7.51352967038579
  H           6.44280501798817     -0.14943168842181      8.72325871920573
  H           8.16542629849313      0.02453342349541      9.06638813401645
  C           2.88696138216477      6.59721227747643      4.49464267180066
  H           2.14784102861733      7.11801283778739      5.11392969977316
  H           2.56683177464769      6.67377347784332      3.45032710100352
  H           3.83805908800611      7.13411720559701      4.59494484087672
  C           4.26043739619666     -2.25635192305298      7.89462720863964
  H           4.00990089808036     -3.04796309830723      7.17951408578685
  H           3.59665665083062     -2.36198777417575      8.75898558023476
  H           5.28754219545489     -2.43011343239847      8.23491803147803
  C           1.67510116204320      3.47586357828403     10.47029382424571
  H           2.10806411807210      4.37149962450782     10.92944104563687
  H           2.09021818956131      2.60401811005130     10.98809159677828
  H           0.59576154173254      3.49298593239951     10.65325982882301
  C           8.91749478576355      1.12884962163804      5.60604104862134
  H           8.81314269709959      1.52758259353493      4.59100486025210
  H           8.55438326418216      0.09670976061481      5.60134020130090
  H           9.99174596774801      1.09735024609650      5.83573955743783
  N           6.22714466933815      3.55044986692842      4.70066345065549
  H           5.28904905515680      4.30733961191027     -0.81691320767610
  H          10.57955959063045      8.72035092875000      6.30649293458108
  C           5.44805397010737      3.58040546872112     -0.01333594127511
  H           4.53442559735097      2.98039971659462      0.07597550191796
  H          10.82780272844568      7.02210473129963      6.73719105675054
  C          11.33780110865610      7.98416277366947      6.59996816024609
  H           5.87688817067929      3.52676010888946      2.11375674351065
  H           6.24809082835597      2.90935436634218     -0.34562779462057
  C           5.80658154489958      4.27159405221454      1.30999964318674
  H          12.97221531697691      8.83125481294325      5.45070288374167
  H           4.98706214591352      4.95016869527150      1.59587593401357
  H          12.17498382857723      7.40311145092268      0.78557382266269
  H          11.72457360529065      8.28733320613567      7.57997179494955
  C          12.44717144610474      7.86987743304611      5.54670457284483
  H           9.32993768514492      7.09090087396241     -0.25112406174055
  H          12.59589964488128      5.75892520151862      1.27479246975272
  C          12.95973717226240      6.79142079901918      1.24541695529572
  H          13.20619321875216      7.15253893667896      5.88738442089128
  H           8.55024569861991      4.12028303688980     -0.56794192079320
  H          14.09901061697521      6.66546252288709      3.08461214923579
  C           9.55931770696175      6.03008332630559     -0.40980687128770
  Bi          8.71983651139313      5.90431900015316      4.43231321687654
  H          10.26584564806262      5.73084369164291      0.37046019690874
  C          13.30316337386691      7.28635138641155      2.65583433708048
  Si          7.44598721461498      5.26266371087164      1.32907168888749
  C           8.29305627382037      5.16528383272903     -0.35482377158693
  H           6.73832243302743      7.70753022660226     -0.41319210199282
  H          13.83163839375469      6.81931822839558      0.58173182022843
  Si         11.82235962971700      7.34849474291474      3.82970913986604
  H          10.06993407832462      5.94528072660627     -1.37582678130612
  H           7.87997126927702      7.67134543643321      1.82138817181634
  C           6.15135514942156      7.66758973573726      0.51023051650312
  C           6.97382065871937      7.07098265772772      1.66329656611358
  N           8.58786460844092      4.78672538441971      2.55663921626078
  H          13.71700064842225      8.30460653964820      2.61052238634219
  N          10.90918202170580      5.87204891404770      3.82841512669263
  H           7.58172532897678      5.46574204231592     -1.13639195778427
  H          10.24191695884672      8.37944741751546      2.24700209998234
  H           5.25520782940131      7.07091294200651      0.30120352865768
  H           5.82041349106211      8.68777698508542      0.73387386116900
  C          10.63609103628584      8.70140061517547      3.22183607250835
  H          10.54272849123340     10.84199579875155      2.76036367014315
  H           6.39560442485409      7.15383413046974      2.59610070279443
  C          11.26909847235750     10.09421410512028      3.09878373133094
  C           9.37993769261194      3.64080772388796      2.44741515697822
  C          11.45186586711355      4.61059524757953      3.63171360179342
  H           9.76320203284350      8.76008093399922      3.88800235028651
  H           7.80460482113845      2.60117398203724      1.45078100371515
  H          13.24358024244852      5.12052124228657      4.67297969999470
  H          11.67035390172248     10.43962701444207      4.05835441608324
  H          12.09560667991440     10.09469002139440      2.38015497090748
  C          10.73232279853814      3.54153429531910      2.95992949775321
  C           8.83286886403860      2.53653522440189      1.79125031633007
  C          12.73806544906180      4.34281368092365      4.10920699884555
  C          11.42023455826308      2.28602175120587      2.77683988683863
  C           9.53477369560768      1.34374403700774      1.59423236093940
  C          13.38138986116130      3.11798426789245      3.91649875806716
  H           9.05450634535389      0.51999933637231      1.07200723871440
  C          10.80445424459229      1.21205349153221      2.09026810452998
  C          12.73799499502421      2.10213416678089      3.25866783519373
  H          14.38641514529334      2.97444406735060      4.30555810377691
  H          11.36298101700310      0.28852353235138      1.96545009284573
  H          13.22137500197115      1.14265515928209      3.09753565162147
  N           6.30719220400242      5.01221247631684      4.76183186060179
  H           5.84270439028534      5.37457798416824      5.59730019583701
  H           5.81500454196523      5.41880125347137      3.96439978513210
  H           5.36165494764714      3.37339256813108      4.18266491105922
  
  141
Compound [Bi-NHNH2-Fe]
  Fe          6.24223462410907      2.63198019317613      6.47319949358119
  P           5.32580321402693      1.01506720282532      5.32181488945802
  P           4.19319557273667      3.32710978822214      6.93836411510781
  C           6.08628498552014      0.57053174994487      3.67147600432795
  H           6.62116396751727      1.44842345537827      3.28669764947340
  H           6.87915833665270     -0.15887088328388      3.89014845572835
  C           3.11289864337671      5.25907162579847      5.05541365502063
  H           3.71171171034166      4.72161563024998      4.30807459196906
  H           2.10687892357637      4.82416952525926      5.00340137609078
  C           5.15478043032099      0.02128239293195      2.58588871286720
  H           4.61494122412474     -0.85992574654729      2.95563014087439
  H           4.39216983950636      0.76971029783852      2.33770221478788
  C           3.69852363777010      5.07215818003249      6.45784171798701
  H           2.98909575466083      5.46419054028602      7.19752158061832
  H           4.62692238581939      5.65096495525661      6.52879954397578
  C           3.51630759177263      3.28488036001184      8.67418836579242
  H           3.83916604295231      2.34063632849003      9.12675029231820
  H           4.02625660199143      4.08460534040201      9.22839784765891
  C           7.41247138574729      3.75061509850370      7.86319755877862
  C           5.92193602533590     -0.34736872446398      1.31595951694396
  H           6.68913345087903     -1.10078942982335      1.52472369673349
  H           6.42466204968771      0.53114136585281      0.89684419957738
  H           5.25101903006821     -0.74807775283660      0.54915407374973
  C           3.59328747373708      1.55669502798519      4.85518835192274
  H           3.67250455128899      2.26669196287937      4.02011919431298
  H           2.99909406498232      0.70861154173198      4.49170078694836
  C           7.53194482956876      1.44800923825607      7.64490940245135
  C           2.94528288319848      2.22673470106986      6.06524825028280
  H           2.65237445840142      1.46508858374364      6.79481698090303
  H           2.03672370710217      2.77371113714991      5.79106499848008
  C           2.00053359172343      3.43506775818574      8.83882929154737
  H           1.63973895745423      4.32481258773208      8.30895542480620
  H           1.48913145515404      2.57878072370545      8.38360928162303
  C           6.99273837224643      2.49529429844504      8.44116359616604
  C           5.02821339189737     -0.70826947540206      5.96855388903262
  H           4.58996722562942     -1.30622823663873      5.15802068256209
  H           6.01660469956598     -1.13774996905626      6.16857780620852
  C           4.15750199822044     -0.81674358103254      7.22123238825176
  H           4.45672799264661     -0.04781410807610      7.94690290366112
  H           3.11295034781998     -0.60668150851665      6.96034056707671
  C           9.19400441044291      4.39743081235093      6.10150684345237
  H           9.62213623280340      5.07361438438348      6.85121813741155
  H          10.01938012673145      3.86486148859479      5.62664613666904
  C           8.28582252450156      2.03757129994438      6.56906090313629
  C           6.42449603463599      2.30206825046269      9.81018297143749
  H           7.24710699911826      2.13574991976729     10.52012490557165
  H           5.76732541066974      1.42913778385148      9.86984303164773
  H           5.86931417137163      3.17363238030323     10.16119990285099
  C           7.18239703426825      5.12011752302989      8.41209649425942
  H           8.02301136496436      5.44486169654614      9.04200342264065
  H           6.27759419569299      5.16504368280985      9.02621505482993
  H           7.06718198706275      5.84076033615221      7.59584104748620
  C           8.28704148321300      3.45292539846969      6.77692333841704
  C           7.57551446056174      0.00983903955950      8.04803763570232
  H           7.80135648637317     -0.64819162468897      7.20624314552604
  H           6.64297658076249     -0.32477607380756      8.50938453087040
  H           8.37536483005451     -0.13430015580020      8.78773157277021
  C           3.04546312312159      6.73560521314227      4.66772686989848
  H           2.41702219393776      7.29493036041489      5.36997067387851
  H           2.62921676967513      6.86864430449856      3.66353713463582
  H           4.04416546543705      7.18597714200648      4.68776817609355
  C           4.24278948205255     -2.20347755636948      7.85780983791790
  H           3.92936914301021     -2.97916534788373      7.15022855486419
  H           3.60242793840574     -2.27724466909659      8.74271046749358
  H           5.26974709291356     -2.43158591036293      8.16477826686684
  C           1.60668804671677      3.53018469480337     10.31376442720401
  H           2.06140392234445      4.40805644967172     10.78584050189032
  H           1.94043958693697      2.64539541125502     10.86734483879722
  H           0.52117619282194      3.61028181721908     10.43122453457910
  C           9.12890609138576      1.31812743367541      5.56704259995790
  H           9.04060255482711      1.74774232511746      4.56460108493311
  H           8.85733012484571      0.26099464973147      5.49777820539738
  H          10.19394969964589      1.36840312785909      5.83301746505040
  N           6.30227193192041      3.74250182198425      4.76946154764802
  H           5.05843268473024      4.82129988769177     -0.65068439376262
  H          10.46111150294869      8.96524116805722      5.98304896556068
  C           5.18378085144077      3.92410951051307     -0.03567557329430
  H           4.21826828520956      3.40506205894169     -0.00883196537784
  H          10.64507612714725      7.32368477774744      6.61137425465946
  C          11.18850482267021      8.25020078183314      6.38704697059131
  H           5.77036497813669      3.34043999236064      1.95357709921779
  H           5.89487351205382      3.27526336911126     -0.55867396512218
  C           5.68794808861928      4.27023316489363      1.37354762709934
  H          12.90007831499560      8.91407290661207      5.23163254690124
  H           4.93415794274322      4.88309272152516      1.89418364196609
  H          12.27193950352401      7.05115649493262      0.67925658501769
  H          11.54752656797737      8.65250385979286      7.34186629522727
  C          12.33039286874994      7.98810928899917      5.39770500296244
  H           9.37842024145499      6.93038359553965     -0.13308467115234
  H          12.67392023080052      5.47782244310088      1.37295444014505
  C          13.03171091530658      6.50571011218648      1.25057044026818
  H          13.04441171050965      7.27894179342775      5.83840011614859
  H           8.47795205422637      3.99514151935024     -0.42055899461993
  H          14.06589801840171      6.60289777521329      3.15117798052145
  C           9.56985734227890      5.85393894407592     -0.21804447631381
  Bi          8.57777364224245      5.99349468850333      4.51576572448544
  H          10.20290016280927      5.56997103294439      0.62947862754097
  C          13.28916413394229      7.16044361398928      2.61321109863485
  Si          7.36450080663462      5.20752185134595      1.43669455643656
  C           8.26127512203117      5.05088208946120     -0.21813460281138
  H           6.61419145986596      7.55320908308369     -0.40021597323896
  H          13.94127748839779      6.47114344760842      0.63936418152277
  Si         11.75266973834213      7.33197716427990      3.70791960427010
  H          10.14568715109943      5.69435446266021     -1.13661294478138
  H           7.87031121794374      7.61530159716736      1.80227204758301
  C           6.09068882332856      7.61612054708839      0.55962530940871
  C           6.94071953412219      7.03802926699998      1.70229870020664
  N           8.43913040475472      4.68993348648575      2.71179015412948
  H          13.69852739626736      8.17215068078413      2.47350057646459
  N          10.80948700891957      5.88065192640554      3.76941381498272
  H           7.60097043552375      5.38504120615569     -1.02972744065434
  H          10.39506472707907      8.33821247651797      1.92312300881684
  H           5.14145004094891      7.07836122046761      0.45352761722798
  H           5.84969764744656      8.67068554023894      0.73326842765025
  C          10.63009464896828      8.66175837527267      2.94735520966856
  H          10.56773467594730     10.79276800119253      2.43366015333092
  H           6.39977737739969      7.17518589580399      2.64945465476451
  C          11.23020210433261     10.07387708413327      2.92977234129347
  C           9.28486344812404      3.58674719138368      2.55373725413827
  C          11.34240745056122      4.61334561488966      3.69910361481060
  H           9.66572967543305      8.68412343675827      3.47529137275425
  H           7.76403239076181      2.53911891404503      1.47050225478701
  H          13.10020072837128      5.15228143786946      4.78775120913912
  H          11.41180532509946     10.44370428760440      3.94518780972464
  H          12.18918523527786     10.09597253968173      2.40010203312640
  C          10.63498133679749      3.50974226761423      3.07014971447256
  C           8.77496452661196      2.48015710527672      1.86279432302403
  C          12.60739735579008      4.35129002692824      4.24561810351891
  C          11.33607978608699      2.25587000468205      2.92402236859248
  C           9.49809825216757      1.29729328272535      1.68138958082587
  C          13.24686738477933      3.11716519922753      4.12419925559287
  H           9.04878287905356      0.47381849696957      1.13164364692515
  C          10.74924795279944      1.17318024984159      2.22484709865114
  C          12.63348621577865      2.08419151147692      3.46022905799013
  H          14.23439023219182      2.98179542934013      4.55913057341933
  H          11.31684959737576      0.25238721816020      2.12260329191984
  H          13.12664227982584      1.12427302127071      3.33553643510648
  N           6.38390732858514      5.19447665603179      4.93329253776758
  H           5.82576370041873      5.58710555449948      4.16997078966230
  H           5.51576746603276      3.53486094981849      4.15511327223447
  H           7.11669103194337      3.43338868884531      4.22325424709677
  
  80
Compound [Fe-NH2NH2]+
  Fe          6.55772442357303      2.36998842769173      6.22965512606156
  P           5.15336148696470      1.04612849808166      5.13597703348347
  P           4.81044589304544      3.69176600948410      6.59567252667636
  C           5.73359827814773      0.04467724181494      3.67974063944400
  H           6.19726261734066      0.75777663884694      2.98893551413217
  H           6.54174057824640     -0.60484030698125      4.04619070740298
  C           4.28185692710410      6.25619966321331      5.23502892551707
  H           4.31311628864985      5.75390014138592      4.25711247162136
  H           3.23513255154448      6.22284319937738      5.56025382440489
  C           4.69624792867640     -0.80102268641256      2.93103756742713
  H           4.29297054391719     -1.58060029061934      3.58681827252342
  H           3.84851033664833     -0.17421778437649      2.62630889700115
  C           5.16591454107241      5.51340909643977      6.24022079349329
  H           5.12453498157028      6.02313228631497      7.21183148086516
  H           6.21520451710638      5.59667991453653      5.92811544585547
  C           3.91877491051454      3.83920623479955      8.21702430368575
  H           3.63462093964163      2.82633688244392      8.52715018374404
  H           4.64529644803368      4.20031817273251      8.95550696334689
  C           7.73303537636298      3.03832045347033      7.87712944544482
  C           5.31183140752124     -1.45381896593055      1.69285648138404
  H           6.14750671505307     -2.10688042955566      1.96717480937035
  H           5.69056610923941     -0.69864337241423      0.99595619295118
  H           4.57396954822915     -2.06190853669365      1.16125686246785
  C           3.87838120196898      2.18283707145671      4.38926405189955
  H           4.35278381214963      2.68582723662527      3.53523312904735
  H           3.02904499604585      1.61890193114279      3.98687381255727
  C           7.51473706576415      0.80794117797309      7.29510718415413
  C           3.40592815032819      3.18680022616541      5.44641314555858
  H           2.65745263591286      2.71140628291165      6.08910147013072
  H           2.91652374243985      4.05209729883887      4.99023931802200
  C           2.68945107688635      4.75500638439039      8.22766293195118
  H           2.97775436354623      5.77550100866891      7.94798806391326
  H           1.96027808268166      4.42126072592400      7.47935769018490
  C           7.07430735417258      1.80037970272540      8.21841157292045
  C           4.13095403490198     -0.23042011251252      6.02587178099529
  H           3.32769752769911     -0.54766580727577      5.34881200099120
  H           4.78334245571022     -1.10471249705725      6.15054990949976
  C           3.54873124148633      0.17198629587032      7.38040575318055
  H           4.30972869362314      0.71250136931034      7.95311318910465
  H           2.71548136952568      0.87055356167052      7.23499234014746
  C           9.52358578414449      3.77101753548888      6.15951494472044
  C           8.43703465143649      1.41011224792195      6.37565622397086
  C           6.33964303658090      1.54502674828018      9.49518882787925
  H           7.06143305585244      1.48140291900396     10.32046439022316
  H           5.79382922747958      0.59921066492821      9.47622663473132
  H           5.63320833198323      2.33829067514782      9.74799745870572
  C           7.70836716195614      4.29382524032238      8.68897204335235
  H           8.54286857332263      4.29745065905092      9.40243277570170
  H           6.78998352974361      4.38283387322805      9.27378434949579
  H           7.80471932524663      5.19287864181880      8.07327386165348
  C           8.58101823722395      2.78362063663814      6.76812002849334
  C           7.25194486463137     -0.65881968925038      7.38934729179404
  H           7.25954247789331     -1.14287026518950      6.40842668428889
  H           6.29986200180625     -0.87951515310085      7.87658495763240
  H           8.04187875095819     -1.13122104692233      7.98795744287729
  C           4.72059893108127      7.71123182386617      5.07217151782896
  H           4.66128319596371      8.24680682426323      6.02547137126100
  H           4.08594579976402      8.23609676861684      4.35242373572404
  H           5.75512151070623      7.77609760749244      4.71709616931382
  C           3.05243920472536     -1.03623360779471      8.17264859405612
  H           2.28572292564205     -1.58685234767714      7.61726450408162
  H           2.61761311470823     -0.73188101807140      9.12963317836497
  H           3.87163980693871     -1.73328136218277      8.38303277657385
  C           2.02846399966585      4.77631707112985      9.60650840309522
  H           2.72434929562871      5.13703698838155     10.37145612462060
  H           1.69744636435455      3.77435034396542      9.89973839657334
  H           1.15405652038750      5.43349397196094      9.61218315084873
  C           9.30441073839908      0.66199743457013      5.41074174773691
  H           9.83663846004000      1.33219380464220      4.72839481879991
  H           8.74203086168997     -0.06104069670205      4.81107775084294
  H          10.07564803001438      0.09705229154219      5.95102533340030
  N           6.91757720272245      3.49976280851778      4.53363199995368
  H           9.69988086859572      3.58661741508248      5.09377514201887
  H          10.50260607697612      3.70516131196522      6.65006083671771
  H           9.18267423842751      4.80451609820032      6.28810053125510
  N           7.46934120660466      2.81911113721271      3.37584816236623
  H           8.05733345946487      2.07317606310242      3.73328245680850
  H           8.05667587252602      3.45860848324787      2.84261653046957
  H           7.55115840977786      4.23205688319064      4.85791476140357
  H           6.08744993918762      3.98152301013242      4.19413911409882
  
  79
Compound [Fe-NH2NH]
  Fe          6.51122669273537      2.31784494139240      6.29404900434849
  P           5.14842331625749      1.00687567664821      5.20427763594921
  P           4.82988259279357      3.65849054875618      6.57810329876543
  C           5.78502916291216      0.02593410517136      3.76905936629680
  H           6.46290433418674      0.73676099604383      3.26250348599231
  H           6.39481379899855     -0.78667310453521      4.19080770705493
  C           4.23794211365245      6.23374440167343      5.23712532219854
  H           4.23396926555471      5.74430919636880      4.25373083237007
  H           3.20554582391026      6.19106325767406      5.60574054626987
  C           4.76526711239648     -0.54463388928866      2.78133759588674
  H           4.04789173851050     -1.20379970677491      3.28862361835274
  H           4.18424160491904      0.27556991988419      2.34204270542758
  C           5.17237867562525      5.48127269866384      6.18615661966028
  H           5.20802144835270      5.99645031878180      7.15615502823293
  H           6.19575350160589      5.53630425249196      5.79227137215857
  C           3.93679374707930      3.85890234178324      8.20348384402054
  H           3.63211273547686      2.85316759070376      8.52132105695534
  H           4.67831083929422      4.20193994603364      8.93615513598398
  C           7.74213534866312      3.02687302698101      7.88516361681373
  C           5.45851941450280     -1.31906392528290      1.65930516474196
  H           6.02582602338668     -2.16641429196161      2.06107857739258
  H           6.16067132634554     -0.67174008235136      1.12337236117193
  H           4.73517746975812     -1.71083814175194      0.93604141482363
  C           3.85452850502301      2.10829780827371      4.43107999432190
  H           4.33019471491757      2.57744880715772      3.55915039734575
  H           3.00232661983723      1.52698749090323      4.05824115559107
  C           7.52053432920844      0.78966132585281      7.36599539425281
  C           3.39653399730615      3.15051271902734      5.45666836839868
  H           2.64421725905493      2.70669256525861      6.11925566557438
  H           2.91937784440981      4.00951200443957      4.97481986256638
  C           2.73153659649944      4.80275207001398      8.22561509532023
  H           3.04810658409744      5.81973382292984      7.96349853559128
  H           2.00012727367732      4.50099761888974      7.46538797067724
  C           7.11146244987009      1.79407496852352      8.28687744294914
  C           4.12633779000801     -0.29584243172803      6.07324391834272
  H           3.34123632917824     -0.64107329079004      5.38732516254020
  H           4.79878221848340     -1.15108758718795      6.22230534049051
  C           3.51899381089443      0.11281387155946      7.41417306669300
  H           4.27145879510564      0.66826163792923      7.98622222701768
  H           2.68468724338584      0.80720227937869      7.25064199754373
  C           9.46527569348216      3.74017558672537      6.08554311404136
  C           8.41390184322409      1.37696514032198      6.40306048016959
  C           6.38914311005507      1.56645370524427      9.57675709814450
  H           7.10621134112598      1.46186903125612     10.40388329427103
  H           5.79276745873994      0.64993338908639      9.55327260514241
  H           5.71839128412119      2.39049240830472      9.83439516804464
  C           7.72732846409936      4.30677473940408      8.66080630566582
  H           8.57779266395160      4.34613494171348      9.35573722717050
  H           6.81950671707374      4.40696336394492      9.26207298588190
  H           7.79664345753920      5.18528012174262      8.01185979230056
  C           8.56150828624208      2.75479190686977      6.75352675418924
  C           7.25956882420827     -0.67692976836138      7.48968512056798
  H           7.25771634502481     -1.16958959808375      6.51265149956491
  H           6.30568229227262     -0.88738669346484      7.98095076193654
  H           8.04940834580614     -1.15003580921713      8.08955056705901
  C           4.66092296191869      7.69363908390358      5.06979965894053
  H           4.63991683968586      8.21959326333697      6.03096596279769
  H           3.99651886469626      8.22457431016811      4.38040891636642
  H           5.68021824211172      7.76250540108156      4.67406927744083
  C           3.02232496059905     -1.08629180378982      8.22018924877106
  H           2.26322488038648     -1.65048858114084      7.66645376091624
  H           2.58037851224621     -0.77374402392679      9.17242800153406
  H           3.84618924302391     -1.77455366877305      8.44300941789889
  C           2.05850559420468      4.82274283412319      9.59905846507432
  H           2.76191309085037      5.14524867531156     10.37486526835287
  H           1.69751010386221      3.82512776705702      9.87272078517172
  H           1.20354537915785      5.50647478373632      9.61500387948466
  C           9.21409536923179      0.61881080945675      5.39247394897295
  H           9.71199547448804      1.29007544588158      4.68837453653663
  H           8.59711854153800     -0.06606733797088      4.80338423698324
  H           9.99658838989563      0.02392335139474      5.88491264827394
  N           6.85655535806901      3.35760223852298      4.47551852062770
  H           9.59360068323993      3.52713076634250      5.01878216592399
  H          10.46302041703007      3.71928905510044      6.54291425044451
  H           9.09453874758893      4.76702097216291      6.18475579418588
  N           7.31189563367542      2.77487089100024      3.26124484450617
  H           8.22181569810588      2.37313846720664      3.49986743365005
  H           7.47202326624656      4.10523392940377      4.81427605633030
  H           6.00760749760589      3.85047180428710      4.21028354657981
  
  79
Compound [Fe-NHNH2]
  Fe          6.51440281958184      2.31491705033012      6.27483300807519
  P           5.15538784563368      1.05449243573586      5.15087121673681
  P           4.82821787657424      3.67140438498785      6.58602143004878
  C           5.70089117030792      0.17155236271638      3.59361582890466
  H           6.05380434542837      0.96008515574791      2.91639136297450
  H           6.58324764770567     -0.43121956778431      3.85291724509884
  C           4.27634326766523      6.20381165599965      5.19515078902338
  H           4.24735858607928      5.67670337595352      4.23217232639024
  H           3.24710093521210      6.21325356115784      5.57728708862531
  C           4.68269497966410     -0.70479824037336      2.85620546484413
  H           4.39643964559153     -1.56064084364806      3.47850502214448
  H           3.76445111861195     -0.13397916308792      2.66695295809407
  C           5.20815879460564      5.46016454355751      6.15251668511431
  H           5.27819652445128      6.00443828622703      7.10489462924982
  H           6.21532280392532      5.42479209047077      5.71763353630215
  C           3.96393929962588      3.88447699805526      8.22429411579693
  H           3.64819311064674      2.88502631462287      8.55336278333633
  H           4.71495875205426      4.22583562255651      8.94689858093655
  C           7.70933980286816      3.04567578246779      7.89814115971682
  C           5.24304729515880     -1.21424856717089      1.52744446398476
  H           6.15166242335359     -1.80557447293739      1.68752518627909
  H           5.50312743495956     -0.38041434885419      0.86639478141538
  H           4.51813579599193     -1.84721231731046      1.00467252897190
  C           3.77632935118067      2.12635420322839      4.47201694712138
  H           4.16984913301737      2.61846692438865      3.57382853278015
  H           2.91927591382213      1.51770865289422      4.15830305883627
  C           7.50914017986487      0.80885766707711      7.37244333019363
  C           3.35856113524906      3.15599528738193      5.52333118084738
  H           2.64159212102033      2.70089071260850      6.21602726674030
  H           2.85525871434186      4.01555201393499      5.06972618834693
  C           2.77235266751779      4.84596498406841      8.25081225317242
  H           3.10059724725411      5.85194573761095      7.96245154151183
  H           2.02237121012386      4.54166135788709      7.51014801540133
  C           7.06894524186337      1.81087555581568      8.28122334496968
  C           4.19927013227267     -0.32532904726973      5.97967018830038
  H           3.42258135267347     -0.68506931839733      5.29272885624130
  H           4.90124698920528     -1.15836498880226      6.11848730717306
  C           3.57631650780716      0.05038500528424      7.32360197936117
  H           4.30548720124572      0.62931445413595      7.90211970866668
  H           2.72040849092051      0.71725948179428      7.15846724565773
  C           9.42209001115123      3.81366335106381      6.14471388186248
  C           8.42731530712692      1.40385864787318      6.43654148621732
  C           6.32995323617742      1.57269998531299      9.55995517968854
  H           7.04013363567355      1.43903452248592     10.38882704257699
  H           5.71595791616914      0.66860158748037      9.51734496122227
  H           5.67464787296992      2.40485995065154      9.82851002305188
  C           7.67556251533571      4.33978995983780      8.64897351020505
  H           8.55630766160496      4.42855801907859      9.30049021766162
  H           6.79517705347903      4.41897101009884      9.29187783267237
  H           7.68035501629665      5.19925185679368      7.97178300979709
  C           8.56388532595849      2.78159953952665      6.79708321267680
  C           7.26355743760197     -0.66085053499553      7.49387749582017
  H           7.26832538787764     -1.15459130425204      6.51693393826594
  H           6.31020750371818     -0.88108905639325      7.98145362713131
  H           8.05584117016568     -1.12717401342772      8.09604919568820
  C           4.74722422635350      7.64041981561135      4.96537428385718
  H           4.75828533914869      8.20333031087619      5.90573559178746
  H           4.09285241661693      8.16897529447709      4.26414546851264
  H           5.76338143985066      7.65379786998343      4.55674368039753
  C           3.11507480370817     -1.17040532424889      8.11772886869017
  H           2.37546181548145     -1.75338301500612      7.55696400672703
  H           2.66004921525849     -0.87885621385566      9.07044814813271
  H           3.95852019179505     -1.83491237156612      8.33908010348129
  C           2.12505151327043      4.90201819966172      9.63555301123450
  H           2.84692453033501      5.22981830483667     10.39197751763833
  H           1.75540546325484      3.91515864058529      9.93579715642947
  H           1.27999448784003      5.59802921671234      9.65360916827036
  C           9.28385456435635      0.63762197569071      5.47823647947780
  H           9.73300109486279      1.28687339943407      4.72276713545647
  H           8.72035812705685     -0.13938614161439      4.95078743003699
  H          10.10609618854830      0.13561596505876      6.00857436506541
  N           6.83814537153471      3.42734517394558      4.61419472124513
  H          10.18458792315155      3.36052293833515      5.50471040492831
  H           9.94350113839124      4.41506496016288      6.89802421582868
  H           8.80141696371257      4.48474296976860      5.53301486313702
  N           7.65411349322760      2.85016261375137      3.55037996930092
  H           7.72868603604859      1.84219682225919      3.68202597457706
  H           8.60127071487518      3.19166137801488      3.69934398824769
  H           5.97508781193642      3.65945116982940      4.12290177071491
  
  142
Compound [Sb-NH2NH2-Fe]+_non-interacting
  Fe          4.93498926861098      3.30540527359773      3.82448715055941
  P           2.96522280031102      3.90746385289192      3.04111204662457
  P           3.83849374984544      2.64518621822624      5.65541679810897
  C           2.92796757644048      5.40019511920130      1.92044096791817
  H           3.66581865321777      6.12907112273611      2.28607782784568
  H           3.32416200233754      5.05354702684803      0.95528844193368
  C           3.85955410083853      4.04412408618974      8.22959569146081
  H           3.70347921907526      4.95867904009367      7.64633633745296
  H           2.87207010054355      3.67500784878471      8.53492157623115
  C           1.58418523029226      6.10611215226133      1.70686262158887
  H           0.84755793651525      5.39947509306355      1.30762215832867
  H           1.19135510450869      6.45855188797943      2.66838577265768
  C           4.55652466989183      2.99197004131994      7.36557378939392
  H           4.58190498069096      2.03737144200341      7.90658900168156
  H           5.60703717845051      3.26933270813364      7.22083485560815
  C           3.44911528284084      0.83748899843641      5.88932771262068
  H           3.12604201430898      0.42211579417705      4.92929187763694
  H           4.40219747123622      0.34904355648032      6.13130302345172
  C           6.68728567185816      2.12006353157358      4.09204591819991
  C           1.71909496698316      7.28900417703205      0.74779938920649
  H           2.07578194680351      6.96128929229926     -0.23455971887223
  H           2.42869663637797      8.03027121735599      1.13146470672369
  H           0.75750560040362      7.79036919302226      0.60414995440934
  C           1.96599790203752      4.44079903335710      4.52579685062590
  H           2.34200154401254      5.41411811726154      4.86984918562446
  H           0.91329595240891      4.59187567671121      4.25869825146455
  C           5.55249698100069      2.27871639580680      2.07666892929408
  C           2.10838263039560      3.39346907722854      5.63345472322052
  H           1.41615072705144      2.56843824063327      5.44282233332942
  H           1.84005864139289      3.80979199799724      6.60806027547441
  C           2.42521038692905      0.49669359520608      6.97818017482486
  H           2.68192239557483      0.99857057644417      7.91958530925616
  H           1.43388233702072      0.86838078922775      6.69449311631961
  C           5.76442574084828      1.44360559427666      3.21226341983043
  C           1.79635673156265      2.79495113961635      2.11387119752754
  H           0.82021400182537      3.29468158085396      2.07186867404973
  H           2.16374041768972      2.74872278364284      1.08046033115774
  C           1.63298256057010      1.37764351595013      2.66097883364412
  H           2.62368898567513      0.95185726381781      2.85476644800870
  H           1.11620262634626      1.40661838043001      3.62805873135739
  C           8.00194987641750      4.33606030640563      4.00588978106767
  H           7.86667705650927      5.34031474499639      3.58829140075605
  H           7.95137637362489      4.40588732855640      5.09255612837861
  C           6.32387969512618      3.47508665720572      2.23897417713069
  C           5.40041569252783     -0.00396145769900      3.29370915498088
  H           5.43986569609208     -0.38456337988544      4.31522538229482
  H           6.11936691967560     -0.58842073761989      2.70344205961980
  H           4.40792438482113     -0.21796558411631      2.88837773174136
  C           7.30126674491034      1.54374312256028      5.32730810759606
  H           7.80372778810858      2.30858364952358      5.92769565060480
  H           8.05539426294203      0.79172293812140      5.06210059336733
  H           6.56456177621309      1.04713814533848      5.96558943597750
  C           7.05580546941783      3.34478236391154      3.46970138458623
  C           4.83606522300302      1.87453468910502      0.83051670043331
  H           4.01042861003751      1.18810344958712      1.03081491984599
  H           5.53542044574190      1.35530216030068      0.16190344948318
  H           4.44446845837314      2.73375023927844      0.27885833995782
  C           4.68406521737309      4.37295102972753      9.47283109673176
  H           4.17270219565826      5.10799814744550     10.10191971131334
  H           5.65845164093557      4.78585844408378      9.18955190468407
  H           4.86179260577200      3.47770696304202     10.07944304227841
  C           0.85484967277963      0.48194784655854      1.69871690745555
  H           1.37200973168865      0.39675541601387      0.73636964711384
  H          -0.14434028892787      0.88556796706810      1.50364096724785
  H           0.73501040896459     -0.52648250781561      2.10601928252771
  C           2.34541780389021     -1.01262945477072      7.21127236030727
  H           2.07321006217385     -1.53907930519415      6.28990424481089
  H           1.59519455379714     -1.25498774156164      7.96978486849179
  H           3.30745840599147     -1.41039586974966      7.55170206828942
  C           6.51555563532819      4.55648818950452      1.22367422190054
  H           5.67673852051600      4.60837605716880      0.52571662820614
  H           7.42412116649724      4.38125049739424      0.63166760826070
  H           6.62805120730750      5.54909554992860      1.67597287390022
  N           5.17173433837781      5.27816161376051      4.46874339232150
  H          15.09580093451349      1.65605285182957      4.15251125143307
  H          14.34228305559348      5.65864755313454      0.67921179715871
  C          14.35690072087645      1.57358339101814      4.95612111417438
  H          14.04310275150185      0.52486628338014      5.00498793813830
  H          13.52219871041556      7.21911659026696      0.72389585316679
  C          13.82598179308536      6.36417482384304      1.33787262790896
  H          12.73853178899673      2.31504354596827      3.72527680770809
  H          14.86947479598281      1.80597837368238      5.89518657833273
  C          13.16298368141731      2.51246425764625      4.72027645252174
  H          11.96441705304530      5.25850633058278      1.27131228823137
  H          13.50459622268646      3.55729927733490      4.70096337917596
  H           9.52894927715158      6.42709328702663      0.98431163835793
  H          14.55615077068184      6.72737690782772      2.06781910179976
  C          12.62411190113706      5.70047871860928      2.03222243760377
  H          11.71758115929495     -0.01203664343560      3.98074040145081
  H           8.86606744836871      8.03417676159466      0.67234999385611
  C           9.36573540024503      7.41783096512187      1.42779658479538
  H          12.98013908665634      4.86095351697152      2.64557470707962
  H          11.87454104467788     -0.07998172325474      6.47212946574917
  H          11.33121368626194      8.23941924034349      1.03415135036945
  C          10.81275362548442      0.08153151808616      4.59008509807911
  Sb         10.16713556241593      3.99007303157886      3.64933882708834
  H          10.32937041440340     -0.90163098961033      4.60980663940517
  C          10.68466954692140      8.04489829317977      1.90105452555664
  Si         11.82148431880628      2.35338336451535      6.04004271125166
  C          11.14106703552431      0.58929138088490      6.00133662431003
  H          13.81447484356330      4.41683724450634      7.10655734163644
  H           8.67254830443782      7.28876547526987      2.26821740389230
  Si         11.64635383056122      6.92433020765371      3.09190487279487
  H          10.13924569429087      0.76578001051328      4.05628923361101
  H          13.38520313394737      2.01984435848150      7.85947306321309
  C          13.08314886032449      4.16930156130891      7.88373382950668
  C          12.56001756847531      2.73530341496283      7.72775649238683
  N          10.57454678037071      3.53925590698059      5.62155694663071
  H          10.49689334447445      9.03093077150459      2.34545645339922
  N          10.57170133818785      5.95862638056832      4.11207780620977
  H          10.24640268401858      0.53696037609566      6.63780539188547
  H          13.49259242866714      8.47358412298806      3.57165781164529
  H          12.26851243476569      4.89835224641472      7.81497352680683
  H          13.57268546482964      4.31219422845866      8.85270079995939
  C          12.80729549184291      7.89402211696738      4.20570862554997
  H          14.21764618638507      6.26786966261515      4.60375822915835
  H          11.84774881823130      2.50325582688858      8.52826591674791
  C          13.59228790068658      6.97906452948182      5.15667452955630
  C           9.85566465432839      4.28461666045910      6.56529775802662
  C           9.87636084342394      6.47262946859074      5.21712877398513
  H          12.23791700000291      8.63391510398333      4.78230946133138
  H           9.59427627977397      2.56658924235195      7.80068537032597
  H           9.69357526148078      8.38378503841177      4.28414519567857
  H          14.25226891062255      7.55083184880591      5.81738930381278
  H          12.91232986934182      6.39571827946123      5.78662131416529
  C           9.54039669523166      5.68465883308512      6.38569179389506
  C           9.40395674034312      3.63145809342633      7.70922434926205
  C           9.47334481259593      7.80565002650790      5.17501914615419
  C           8.79933097097753      6.33453301404253      7.43757635028289
  C           8.71989990072037      4.29409781233352      8.73495901026850
  C           8.78355251117741      8.42368844378871      6.22452197545491
  H           8.41606474854425      3.74369758927451      9.62105537306046
  C           8.42296790836840      5.62540943283459      8.60338924319822
  C           8.44367360038178      7.70113619187023      7.33800729765848
  H           8.51210306611535      9.47226492995633      6.14046370547574
  H           7.89404330104487      6.16047871070532      9.38689831344267
  H           7.90638057261562      8.16104073260165      8.16245172360834
  N           5.59299043488294      5.58967084177069      5.82964707838907
  H           4.32122018731826      5.81811503354671      4.33788384503119
  H           6.13610902855661      6.45456134536699      5.82928688145752
  H           6.23956280589914      4.85969332712517      6.11162690002222
  H           5.84277631474820      5.64881029776485      3.79346208367015
  
  142
Compound [Sb-NH2NH2-Fe]+_interacting
  Fe          6.15830255079488      2.71534543568408      6.42022384333485
  P           5.29038466683671      0.98443824383943      5.33828337061215
  P           4.04825080796539      3.29976201212617      6.90045349518592
  C           6.01139901715441      0.59166793128033      3.66239494777015
  H           6.33892097415928      1.53052293535040      3.19696748261014
  H           6.94096526233932      0.03651951342952      3.85003072712554
  C           2.91980854844922      4.97476991523753      4.79309592570225
  H           3.70865563952829      4.56421658384649      4.14996090437067
  H           2.04720189925528      4.33443398746008      4.62030635628823
  C           5.13131197879402     -0.17381501545616      2.66820522095609
  H           4.79420478081373     -1.12176664720166      3.10414160859147
  H           4.22677186633358      0.40544095567390      2.44647832279481
  C           3.30581014213240      4.91527223728685      6.27593298170405
  H           2.40548376889759      5.11905831841652      6.86778031094490
  H           4.00321643798065      5.72734997409756      6.52457355679197
  C           3.46055193653217      3.35581489653742      8.66373726344850
  H           3.89247196999529      2.47792902894409      9.15580658102253
  H           3.92956197591015      4.23139714405945      9.13316529765641
  C           7.36617446860354      3.91861804438595      7.71282487873770
  C           5.87882713166176     -0.45618392947820      1.36495187387591
  H           6.77125691518120     -1.06430294800581      1.54689942623397
  H           6.19996379665809      0.47657194756329      0.88660599947640
  H           5.24384646882517     -0.99410526777606      0.65469201936426
  C           3.50779827195763      1.38607301409648      4.94266596983632
  H           3.49303987751684      2.06776827523572      4.08052675670095
  H           2.96332296449441      0.48316333500284      4.64001814243382
  C           7.44896711546105      1.60169911519053      7.68224551471379
  C           2.86859028370266      2.04960354981319      6.15968796908344
  H           2.68000147079820      1.30407326500017      6.93838109968217
  H           1.90223521164269      2.50614436426002      5.91781055395933
  C           1.95033310381930      3.37846352213462      8.92690977210181
  H           1.48133560839026      4.25015929984326      8.45677398414356
  H           1.47668019685367      2.49461606191929      8.48414317546876
  C           6.93970946700968      2.72058966482227      8.39454477833880
  C           5.16308766479189     -0.72839454457015      6.04485748251071
  H           4.78903638288500     -1.38949104075477      5.25272945669088
  H           6.18468452617919     -1.05842612940216      6.26320782933578
  C           4.28534250965776     -0.87779406431770      7.29039457733639
  H           4.49551601785434     -0.06331147939760      7.99721544922435
  H           3.23071862888304     -0.77832132697672      7.00559379190056
  C           9.19055849082144      4.37130664027171      5.91382233230731
  H           9.71095792425063      4.97452554045224      6.67076055870629
  H           9.94814338375787      3.73633208989646      5.45061592541752
  C           8.19157748682325      2.09039852040907      6.54802957634398
  C           6.42112936928385      2.66047390450058      9.79407995676383
  H           7.27763887584369      2.58334373219732     10.47819570055628
  H           5.79307184248523      1.78387028685290      9.97282966180815
  H           5.86302784574336      3.55357260946610     10.07923868339425
  C           7.22242409700638      5.31549769536787      8.22951082100459
  H           7.93751707869428      5.50683388655473      9.04150263660978
  H           6.22201032883854      5.50637273946787      8.63174055288702
  H           7.42230774980930      6.05731245356173      7.44883711523816
  C           8.21998039911485      3.51663414228700      6.64192383326633
  C           7.50820198297865      0.21311934437684      8.22987655337240
  H           7.79424439283529     -0.52156904562757      7.47569478220575
  H           6.56904075984404     -0.10390360219115      8.68785212092372
  H           8.27791811087040      0.17823579660433      9.01265716869756
  C           2.59868168881094      6.39837790564645      4.33952959779866
  H           1.78735156071540      6.82517355396147      4.93823792834190
  H           2.28877892426209      6.42112392366553      3.29034511926928
  H           3.46797008360937      7.05782052753167      4.45058295034522
  C           4.49040760757378     -2.23127455595038      7.96915550651327
  H           4.26358308051471     -3.05250577133555      7.28096069150253
  H           3.84113401020330     -2.33867795911317      8.84319727787419
  H           5.52695612271191     -2.35397858201327      8.30185822823629
  C           1.65899423153149      3.40637181643750     10.42827073387003
  H           2.08619405796407      4.29925819301343     10.89712934024107
  H           2.08330780038388      2.52943213074832     10.92890487224221
  H           0.58167107940134      3.41167254002713     10.61825267261493
  C           9.02094341922514      1.27596266873900      5.60744984741799
  H           8.98765940298630      1.65956622146012      4.58243960055485
  H           8.69128393075848      0.23380863014804      5.58368162428356
  H          10.07561190581179      1.27683263635310      5.91516961289024
  N           6.18999930785123      3.75375997930904      4.67472077547938
  H           5.09460601302596      5.20703175313152     -0.60250612811026
  H          10.63286433099585      8.89195056326298      6.08114210481562
  C           5.18452093133750      4.26634085640986     -0.05086731036308
  H           4.19739475017943      3.79174169413815     -0.04542747265448
  H          10.72858001691712      7.22242708056884      6.65743090826644
  C          11.31930842427275      8.12772192447418      6.46463270036997
  H           5.76499639571039      3.51679919574845      1.88150063818254
  H           5.86029325460565      3.62227759698024     -0.62255571075530
  C           5.71489385093004      4.49087107590829      1.37517589409389
  H          13.07062949004944      8.75004979372046      5.34910154256462
  H           4.98248395965724      5.09252995943658      1.94001126329208
  H          12.36632068799842      7.05211499854317      0.72165924533486
  H          11.69135312583137      8.47834921419170      7.43345991427569
  C          12.46021961997905      7.84516164606562      5.47898366798418
  H           9.59319862457889      6.97367176573374     -0.00189140815990
  H          12.70322468596426      5.43486009020895      1.35149053282836
  C          13.09950749160243      6.45281823302042      1.27226782920544
  H          13.14019677347250      7.09364959022200      5.90237644210799
  H           8.46877709726036      4.13035105717507     -0.41599228633923
  H          14.14577992805021      6.44314710930765      3.17180746829583
  C           9.70157469232422      5.89061211203291     -0.13081232731253
  Sb          8.87842301287947      5.97190179661056      4.39253713872327
  H          10.30763050002405      5.52027071289104      0.70257153557682
  C          13.38719214047136      7.04483913263247      2.65743971325358
  Si          7.41831304986588      5.36823805304185      1.45795706341389
  C           8.33545224443147      5.19152025810308     -0.17385029917710
  H           6.66658047755758      7.76005910809917     -0.28704101336058
  H          14.00840735242611      6.40653856363666      0.66307279364193
  Si         11.88327149000659      7.28885083616022      3.76631934158435
  H          10.26799116551959      5.72589558798974     -1.05317048579858
  H           8.02689719230374      7.74088586227011      1.85914575394550
  C           6.19587563538619      7.83264505681462      0.69869347192340
  C           7.07393685142894      7.19839134930755      1.79096095811064
  N           8.44471747914642      4.75155684999212      2.76216587538562
  H          13.83844457560012      8.04247651400662      2.54879745121701
  N          10.87773726843606      5.83636996830513      3.83389458069572
  H           7.71552462226659      5.60632347347163     -0.97976421007907
  H          10.53453355019297      8.34350832596223      2.00433330777617
  H           5.21587761625972      7.34696390604456      0.63392378296370
  H           6.02052005777922      8.89444254590804      0.89869170823341
  C          10.78826031755721      8.64558138065160      3.03082021384254
  H          10.80018291223779     10.78002977677296      2.54690669422430
  H           6.59039061871532      7.34158499906744      2.76821214787268
  C          11.44546931792599     10.03400980055033      3.02255843113856
  C           9.26207426786313      3.61502833469613      2.54941027586218
  C          11.37949875261653      4.53974659617479      3.66970669419139
  H           9.83145811775132      8.70253775022695      3.56871655153166
  H           7.67508398945262      2.63882155720925      1.50041150189281
  H          13.16363939935053      5.00633971507269      4.73731006367015
  H          11.65526360886843     10.38399473307973      4.03898482262487
  H          12.39405640172554     10.02915776134618      2.47532722014585
  C          10.62672214269039      3.49624520220029      3.01041592517490
  C           8.69554638459468      2.54575822532803      1.85922232068018
  C          12.64483415931644      4.24361543440629      4.16638291137316
  C          11.29386714546133      2.23489243150408      2.79545999666045
  C           9.38617774069529      1.35416544108731      1.60420708238284
  C          13.26474909948016      3.00693459535176      3.96001505178401
  H           8.89775021313624      0.56231608904440      1.04372070085246
  C          10.65665540657710      1.19038901583556      2.08509385176738
  C          12.60788044615654      2.02103458059688      3.27225776326883
  H          14.26336308942329      2.83638030913404      4.35199950986857
  H          11.20162267128874      0.26515989113595      1.92290394917874
  H          13.07830606555604      1.06016981507664      3.08612338760023
  N           6.24579533009850      5.19469792902356      4.84154482364072
  H           5.85818934823894      5.39911645043586      5.75678166697399
  H           5.67749960620329      5.65780232046550      4.13400077568147
  H           5.41113347498627      3.52364777164761      4.05768510662642
  H           7.03293548338677      3.52211303637100      4.13665482049479
  
  141
Compound [Sb-NH2NH-Fe]
  Fe          6.21965787675948      2.64434321305111      6.47985990579947
  P           5.30542514147242      0.98862120084602      5.35809638078400
  P           4.16255593978977      3.35898507507185      6.85898174525207
  C           6.01424442649134      0.57470704937260      3.68495044780704
  H           6.32113265119949      1.52452993606106      3.23455032937075
  H           6.93719178422716      0.00528519212681      3.86078123346194
  C           3.20451471763062      4.95831382514160      4.63405470221371
  H           4.00176428592805      4.44412572797075      4.08538948391994
  H           2.29455936128474      4.36909461704585      4.46492295853970
  C           5.11690095910355     -0.17631214350476      2.69661514301898
  H           4.75967311332431     -1.11870032981834      3.13087906967706
  H           4.22576383337440      0.42370074800229      2.47641093962766
  C           3.51771780777574      4.97597337819357      6.13585789321063
  H           2.61045156398233      5.26294754942691      6.68264384045510
  H           4.25753389378513      5.75625893398800      6.36178751754598
  C           3.52577367553907      3.53481082363894      8.60333789117277
  H           3.90289025258749      2.66445406502296      9.15219229972145
  H           4.02618834593046      4.41074280953673      9.04031100666688
  C           7.47362372734142      3.83835023302638      7.73406679176378
  C           5.85438604940581     -0.47299426450164      1.39026941368225
  H           6.73871931453303     -1.09423343359621      1.57078115802427
  H           6.19139654730658      0.45547250089650      0.91551821176025
  H           5.20992727602944     -0.99954187418759      0.67842926491554
  C           3.54188080243732      1.44055698012384      4.94682593363100
  H           3.58992485584240      2.11701045969244      4.08551729294963
  H           2.96490737742252      0.55467916471353      4.65283830597365
  C           7.47635641864441      1.51955396827040      7.76636584041155
  C           2.92199095220987      2.14864097335041      6.14854436422110
  H           2.70466633510470      1.42597078761370      6.94252337582308
  H           1.97664393576989      2.64233866941818      5.89303208988218
  C           2.01380357449252      3.64531789806166      8.82309278154202
  H           1.60150146609739      4.50058491596385      8.27544818079305
  H           1.51271125003569      2.75462119590156      8.42610917178521
  C           7.00823180757423      2.67237482727753      8.44911870103436
  C           5.11840091330780     -0.73106145710916      6.05404836153864
  H           4.72984661367389     -1.38713977285983      5.26403174259301
  H           6.12847698959897     -1.09047111997765      6.28440943152414
  C           4.22997539636510     -0.84774995952679      7.29394657737248
  H           4.47186592397018     -0.04156152324060      7.99987020276073
  H           3.18198509291567     -0.70037374732379      7.00411159730941
  C           9.22230226276987      4.18182636237820      5.82687939981466
  H           9.90165676868236      4.70728220481873      6.51285905536340
  H           9.85399469868910      3.50728126866293      5.24721059139246
  C           8.22255643961078      1.95468658939562      6.61258467907005
  C           6.46219449863343      2.66845285655999      9.84118578856069
  H           7.29252539426711      2.57986908251752     10.55666449264121
  H           5.79211001099657      1.82249449064939     10.02161478213387
  H           5.92548029926153      3.58795592293405     10.08450064934439
  C           7.37881076123745      5.25194849365907      8.21726016068207
  H           8.08672526411908      5.43676796852429      9.03803015269316
  H           6.37828783675736      5.49407596895245      8.59257873859215
  H           7.62317824553993      5.96751272928739      7.42381127643904
  C           8.27572680711235      3.38208632512207      6.64852297806481
  C           7.47334382810301      0.13728800087531      8.33681338174994
  H           7.71515922506644     -0.61882463706848      7.58703851903581
  H           6.51808269451849     -0.12868189192324      8.79620053293365
  H           8.24207549212903      0.06552201986366      9.11906903459577
  C           2.98968872239178      6.36623896504730      4.07785668971249
  H           2.17399301246174      6.88055504748542      4.59949891538505
  H           2.74280591102271      6.33882809463290      3.01127587030816
  H           3.89008381711954      6.98225738936552      4.19534930506292
  C           4.37244828441154     -2.20690001380643      7.97765484108924
  H           4.11668070593392     -3.02017435289723      7.28915271897235
  H           3.71633549090882     -2.28725616557045      8.85063785486912
  H           5.40252895742682     -2.37003873577436      8.31412049002908
  C           1.67677775762813      3.79295270297489     10.30799371585108
  H           2.13000722960273      4.69869722851293     10.72603986531938
  H           2.05216798106348      2.93883243777386     10.88259325718579
  H           0.59517705538175      3.85525875380715     10.46604229288750
  C           8.99898366939004      1.09173165328899      5.66895363361998
  H           8.94971890773895      1.45924862026617      4.63790099222727
  H           8.62523329107540      0.06337067242826      5.67084707751333
  H          10.06203586307717      1.05629329155045      5.94548545872362
  N           6.19358911579873      3.54779645104062      4.68694900167388
  H           5.22389230507403      4.40175377297225     -0.71990977772857
  H          10.57298785990006      8.73584778427937      6.35173450181785
  C           5.31506605602241      3.71030731135179      0.12471421925970
  H           4.36443889123899      3.17132122832810      0.21472373144922
  H          10.68404554096351      7.03100098262192      6.79325045688137
  C          11.27093343271215      7.94802492807505      6.65872639623257
  H           5.65828620856007      3.75057029803069      2.27518989750137
  H           6.08112188575746      2.97616691738195     -0.15009559308963
  C           5.67170661018336      4.44708540076632      1.42389453728913
  H          12.98675289104586      8.65983475491818      5.53661193579127
  H           4.88418450916568      5.18353736051764      1.64552802925818
  H          12.11052153208782      7.32868524652147      0.83756433205930
  H          11.66902884313004      8.22531405027431      7.64180998172911
  C          12.38251258702981      7.74486299235056      5.62110849467003
  H           9.41644869306350      7.05290191178283     -0.03974946137645
  H          12.57457445977856      5.69684817829333      1.32684535460980
  C          12.90876079420397      6.73914048314826      1.30207335004527
  H          13.07443915466014      6.96523584152058      5.96793362731135
  H           8.32617757483492      4.20482194502288     -0.52411387637769
  H          14.04346932848378      6.64613105628350      3.14647550832506
  C           9.53007159049326      5.98777295026968     -0.27580257028669
  Sb          8.74303748821507      5.83658782972184      4.43464638317441
  H          10.21749485565397      5.56412585289691      0.46280994675083
  C          13.23088991295308      7.24245218930690      2.71455282764479
  Si          7.34699996089575      5.36168518349476      1.44285443068843
  C           8.18223621752855      5.25598442126320     -0.24631419919994
  H           6.76295593833292      7.89151597569131     -0.23654926774918
  H          13.78412333419134      6.79318073740764      0.64471041226458
  Si         11.74966257401235      7.29319210402573      3.88971760449797
  H          10.01039641922208      5.91847255668680     -1.25850771306699
  H           7.90640356207388      7.73511278482844      1.98690653494430
  C           6.17440968329531      7.84388489427365      0.68552326944663
  C           6.97295791105544      7.18165825903954      1.81954091540413
  N           8.48541220814293      4.79236241093740      2.65459709040795
  H          13.61832891967235      8.27120705294847      2.66720932571539
  N          10.81943395201766      5.81486686435848      3.85040371490225
  H           7.49909630399734      5.67229959982523     -0.99983638051748
  H          10.30031289139890      8.46416806620114      2.28158937830758
  H           5.25571177261106      7.28963291424195      0.45809416830399
  H           5.88318355759468      8.86819975700152      0.94265058107743
  C          10.59856195842553      8.68668800973462      3.31631103602635
  H          10.52826115368834     10.85721292884121      3.03165600904246
  H           6.40687598386524      7.26626728446989      2.75850144362789
  C          11.21992732951007     10.08834068709947      3.39433788974450
  C           9.26613711538387      3.64745074694773      2.45051747314425
  C          11.37077815932597      4.56493207762740      3.58890531068674
  H           9.66848938827605      8.66692939199707      3.89969273634284
  H           7.64170552791143      2.66008167769940      1.47585813560070
  H          13.19059728118065      5.03428871628644      4.60231787674281
  H          11.48821373625201     10.34976336573378      4.42404222438013
  H          12.13196682625657     10.16132303181040      2.79181656165630
  C          10.63461294643272      3.52364539096675      2.90016425674206
  C           8.68189736488666      2.57522762197682      1.77586225657432
  C          12.66804581774432      4.28207777357522      4.02048681980940
  C          11.31151818769676      2.27691682550203      2.64265232405212
  C           9.37292588939244      1.38939514658481      1.50274066740636
  C          13.30453910560064      3.06639201269088      3.75537476570491
  H           8.86875455858566      0.58936851232300      0.96706339316235
  C          10.66248259706034      1.23445082699614      1.93795267116776
  C          12.64416230706458      2.07725255382648      3.07305190565540
  H          14.32048846996665      2.90801542047077      4.10835165635841
  H          11.20987015126925      0.31453392682319      1.75248092249699
  H          13.12408812132942      1.12680163999029      2.85776379532984
  N           6.43535755491128      4.98562935786967      4.80920614194331
  H           6.21134693926333      5.26467560660803      5.76221345711770
  H           5.78003011451365      5.48680497296403      4.20484570857166
  H           7.04761175635884      3.22474591062621      4.22611087666870
  
  141
Compound [Sb-NHNH2-Fe]
  Fe          6.26719286749601      2.59760577518945      6.40264258611967
  P           5.30754115221551      0.98364567982891      5.29739240266683
  P           4.23858083088173      3.34220186186790      6.86149764609678
  C           6.11307736226138      0.42361115377998      3.71365586154250
  H           6.50418373490649      1.32316735578030      3.21796361494767
  H           7.00858083004205     -0.14229658557851      4.00571087293964
  C           3.22110283177795      5.49066063450326      5.18370729323905
  H           3.69688826483647      4.92118647022704      4.37246657403217
  H           2.16623199925669      5.18810390642739      5.18370086580388
  C           5.27923256621954     -0.38196401009363      2.71355904654471
  H           4.93791438142738     -1.31884631996005      3.17085268200190
  H           4.37714874144234      0.17957338926179      2.43986939169539
  C           3.86881354039240      5.15290073410735      6.52887601450071
  H           3.24982494179255      5.55131801240862      7.34269093604277
  H           4.84887630014157      5.64098678524993      6.57236464068715
  C           3.50545680350042      3.19755637750108      8.56948850847314
  H           3.76078839438775      2.20737994253469      8.96418269594437
  H           4.04172345169755      3.92658455815010      9.19161404110597
  C           7.43605774920160      3.70182515411944      7.80035851012693
  C           6.07650209547462     -0.69616235703566      1.44711213382537
  H           6.97913876310469     -1.27016752818056      1.68310260329318
  H           6.39255039067250      0.22676937071232      0.94753280533088
  H           5.48086606830635     -1.27718350315149      0.73556244671249
  C           3.64476335271330      1.61759433042713      4.71122981540609
  H           3.81847995856093      2.27457636886067      3.84652620927999
  H           3.01208738830304      0.79619166714532      4.35218833070279
  C           7.56675528615553      1.40262645308930      7.55064775844177
  C           2.96838884128868      2.38275769434484      5.84994007540787
  H           2.50104638612747      1.67185379809876      6.53790631683517
  H           2.16855651838721      3.03228630882822      5.48041280506763
  C           1.99700243171391      3.43278565239455      8.69718979032795
  H           1.70750689229180      4.35938139558641      8.18593531405369
  H           1.44868128316443      2.62467296802601      8.19879079412134
  C           7.02408946383120      2.43606094647311      8.36411607365033
  C           4.85229775284291     -0.66216272428930      6.04815819590734
  H           4.25113952245818     -1.22281445258493      5.32050202168659
  H           5.78698487434871     -1.22253442208694      6.17436098011409
  C           4.11551729177410     -0.58822787352420      7.38717660646313
  H           4.59978247255225      0.16263437876625      8.02459480089126
  H           3.08889293307700     -0.23708924424425      7.22683022643093
  C           9.17988688375049      4.38636602847277      6.00541055750200
  H           9.60181883238818      5.06931084539583      6.75321258733036
  H          10.02086764034791      3.84955206799158      5.56276488772725
  C           8.31226507875198      2.01037422638126      6.48053207646272
  C           6.44477455488748      2.22800788634665      9.72649214228662
  H           7.25788788741270      2.04572023826840     10.44313353611957
  H           5.77699039780250      1.36216948421604      9.77052119094061
  H           5.89424380549876      3.10089785166563     10.08206138576060
  C           7.20957596147928      5.06142530115465      8.37494027579690
  H           8.02179302445618      5.34228598747151      9.06057380309295
  H           6.27276249603187      5.11734540663837      8.93860022101853
  H           7.16565272845331      5.80886576943192      7.57651858519139
  C           8.29400523839495      3.42435449386734      6.69740915876713
  C           7.61048455799475     -0.04716586426303      7.90917883439397
  H           7.74333315476574     -0.68382554992359      7.03095747764490
  H           6.71414593817437     -0.37553018841748      8.44048811199997
  H           8.46845775211126     -0.23217940051213      8.57023206408995
  C           3.31804970092146      6.98412356708832      4.87463245261658
  H           2.80829241905868      7.57397489175372      5.64473196344586
  H           2.86222255305510      7.22529966298539      3.90853504840147
  H           4.36490023142354      7.30662549397983      4.85204582351169
  C           4.07482267446563     -1.94089188210624      8.09662396530520
  H           3.57233220127582     -2.69422326096938      7.47964348539467
  H           3.53909886173945     -1.87581061834016      9.04924545356246
  H           5.08739043157095     -2.30551958055712      8.30375001500043
  C           1.56313174447634      3.50388352306696     10.16203784892207
  H           2.05128368903865      4.33931064341976     10.67583717732510
  H           1.82937717699376      2.58468163755255     10.69583326525895
  H           0.48066862259383      3.64179954842765     10.25028969343937
  C           9.17315945947218      1.30848749469222      5.48081510924251
  H           9.05653936070102      1.71168756380713      4.47058031108684
  H           8.95323572964631      0.23837000840524      5.43962201987333
  H          10.23722739163425      1.41385883891485      5.73456790100529
  N           6.32046935052027      3.69523369440022      4.69452705675833
  H           5.01291467274560      4.92688973742306     -0.60723384789732
  H          10.32743563677946      8.96269226807754      6.07300129802340
  C           5.13521652531728      4.00275012147056     -0.03325447151031
  H           4.15942529819659      3.50382117023495     -0.00075904480830
  H          10.48777412508247      7.31955873774797      6.68908277248585
  C          11.04556349959174      8.23956395479172      6.47746232897618
  H           5.77016669320720      3.31730346297855      1.90665031084039
  H           5.81687900882508      3.36160941202974     -0.60212425567389
  C           5.68469722404618      4.27566608366874      1.37566517804574
  H          12.77194758331986      8.89456328276490      5.33796696123555
  H           4.95391010550285      4.87274398606775      1.94540995777247
  H          12.13873905608322      7.10334608044198      0.76922770621481
  H          11.40498011360634      8.63143852761755      7.43648074357649
  C          12.19167577336252      7.97323616851776      5.49384176886485
  H           9.53554536228130      6.75685006163749     -0.03779766109196
  H          12.62020173770355      5.53750960943729      1.42600395142810
  C          12.92892031839554      6.58298974678237      1.32215176447485
  H          12.89636803364895      7.25377568796972      5.93328124894025
  H           8.35897739951174      3.93923819840745     -0.48659908174307
  H          13.96661448164009      6.68269039035222      3.22113462582139
  C           9.61813045276505      5.68412876395102     -0.24827704365993
  Sb          8.57503592116253      5.87372825842767      4.45648297433167
  H          10.27455458287015      5.25458363103358      0.51455643255993
  C          13.16804207956783      7.22062013977181      2.69590057759260
  Si          7.37098587748868      5.19439876480679      1.42718628025898
  C           8.24463306633888      5.00048594000991     -0.23628518265281
  H           6.53592219527649      7.50827650917858     -0.42232640499140
  H          13.83333494506015      6.60326219868935      0.70277983612650
  Si         11.62748832635681      7.33972559725965      3.79313388777018
  H          10.11639333750183      5.57652220496863     -1.21843463181293
  H           7.91952914346712      7.59447157066873      1.71391155043314
  C           6.07567247999382      7.60667394418893      0.56662661684791
  C           6.97717641294174      7.03239977928180      1.67073872703462
  N           8.44276474681311      4.66799972130896      2.71188032342664
  H          13.54137420326911      8.24829849806723      2.57203189550845
  N          10.72760540853638      5.85083609276253      3.83368977085378
  H           7.59831712229966      5.42481533976850     -1.01728109912292
  H          10.27114095578488      8.35400015907927      2.01115274799633
  H           5.10608647120804      7.09676870897642      0.53198420737713
  H           5.87668859665500      8.67167458706845      0.72963859554587
  C          10.48964804061723      8.66033116864397      3.04445453459530
  H          10.39860706140523     10.79889735184693      2.57443122202637
  H           6.49806731820927      7.19789549532596      2.64523180356343
  C          11.07176872810322     10.08046614552853      3.05667231768064
  C           9.29738202529632      3.57247333352672      2.52718040416110
  C          11.31891009313791      4.61167253823268      3.69982725161276
  H           9.52220546365356      8.65447542415686      3.56401395468710
  H           7.77874091256422      2.51163708817248      1.45012324145177
  H          13.06497823187630      5.17268399142886      4.79648274512841
  H          11.24573835933563     10.43276363072179      4.07959511229774
  H          12.03080012578323     10.12885779710933      2.52884827958822
  C          10.64798745799174      3.51049536934754      3.03483997845599
  C           8.79684032429545      2.46996998031817      1.82650121035458
  C          12.59577674289116      4.37701942479061      4.22680687498770
  C          11.38061044486135      2.28203456219901      2.84758455179141
  C           9.54601588981899      1.30810294192334      1.61114532782289
  C          13.27431186516547      3.16938062942069      4.05521279865471
  H           9.10703695020495      0.48503582780714      1.05262363675058
  C          10.80960516346325      1.20292696082931      2.12988119398587
  C          12.68842375071444      2.13698813191972      3.36505722347279
  H          14.26983121584296      3.05241972867152      4.47686614195294
  H          11.39710065440999      0.29877974805428      1.99636442552796
  H          13.21085178741819      1.19738848415731      3.20894098111182
  N           6.48367186930476      5.14066712289428      4.86354470141610
  H           5.90597107992641      5.57582668091849      4.13999033384315
  H           5.50157267384880      3.53413268055642      4.11030951665042
  H           7.09960978373735      3.35581522674231      4.11602377309062










						  
						
					  
					
				  
				
			  
			
		  
		
	  
	
  
