56
complex01
  Fe  5.97307963640163     -3.49278968780080     -2.06278360241888
  Cl  5.53125375663787     -4.71228865547837      0.00035118910565
  O   4.85467513419900     -4.27233967774806     -3.53397040078091
  O   7.67757845875915     -4.67779271117415     -2.45026504940833
  N   4.20780314022759     -2.18594568660662     -1.82054407786750
  N   6.70667576036623     -1.74344671539531     -0.59466411925856
  H   7.28650556047044     -2.27504299100802      0.03727532724604
  N   7.19051421357639     -2.11704868382464     -3.27770982133449
  C   3.60679998368815     -4.30590260939461     -3.78150526453370
  C   3.15958894881010     -5.26328420018795     -4.77774522963300
  H   3.93900276063290     -5.87321306008910     -5.23236285393728
  C   1.85412584235318     -5.39500088120875     -5.11248929572888
  H   1.54915043454257     -6.12837374103816     -5.86186243417590
  C   0.83777657757855     -4.59072593358522     -4.49289722367225
  C   -0.52114220802252     -4.75441372734548     -4.84435174280022
  H   -0.77179231574282     -5.50278800648256     -5.59875158149727
  C   -1.51524216837459     -4.00050306193730     -4.25652816998788
  H   -2.55975610662201     -4.13707808303068     -4.53544178799132
  C   -1.15133056127742     -3.05332938439273     -3.28022092293591
  H   -1.92008418913921     -2.45297947182544     -2.79234027675503
  C   0.16980682562102     -2.87635730087202     -2.92228547091534
  H   0.38909125768902     -2.14194272770231     -2.15089777144939
  C   1.22442288899678     -3.62887203472351     -3.51430820605881
  C   2.62483367709452     -3.47043261207637     -3.17102486145862
  C   3.01922798811019     -2.44741326568630     -2.23601442438664
  H   2.21106516747780     -1.81095109886066     -1.84991771457733
  C   4.36223473682903     -1.06044843073877     -0.91588595344923
  H   3.43139609727876     -0.84778675643792     -0.36388996516081
  H   4.59083186551258     -0.15477126670236     -1.50262270857996
  C   5.48626031955678     -1.32393600092099      0.08070154797863
  H   5.64188702582181     -0.42098836833425      0.70123967498880
  H   5.19296944234450     -2.16007190743821      0.72671947891181
  C   7.45553523081297     -0.73097263109171     -1.33099621138571
  H   8.52402142887385     -0.96290151840886     -1.23609763975406
  H   7.29897203272620      0.27994136164562     -0.91328657559952
  C   7.10599666369496     -0.75050201169304     -2.82886371955382
  H   6.07984680940577     -0.38927797000055     -2.98483695775229
  H   7.78662993753862     -0.07577602805483     -3.37853053627602
  C   7.99450469556717     -2.43613264378844     -4.22395232420479
  H   8.50793909661901     -1.62329879953414     -4.76626135073272
  C   8.35796507706341     -3.78349304560103     -4.57398213525688
  C   9.00117049225708     -4.05387798314126     -5.83587242561318
  C   9.07284632104629     -3.10118812278856     -6.89029580108646
  H   8.58991065101837     -2.13240943427258     -6.77154809626557
  C   9.70632081142410     -3.38218569679612     -8.08482760894066
  H   9.73596418418574     -2.62316832373076     -8.86780191707246
  C   10.29323809359989     -4.64284539793432     -8.30822897396866
  H   10.78667030811134     -4.86339065160498     -9.25448630037228
  C   10.21566005117587     -5.59845765351914     -7.31405563041207
  H   10.64938384601796     -6.58844915982286     -7.46857187667714
  C   9.57856798581576     -5.33208559423920     -6.08315475378731
  C   9.48849694838852     -6.33489899053092     -5.05603645316999
  H   9.93797005615342     -7.31197917186971     -5.24599526340100
  C   8.85680875944612     -6.09214136327869     -3.88241434096315
  H   8.77260912970418     -6.84938610082358     -3.10363050938619
  C   8.23339443795530     -4.80910032907276     -3.58257688584551 
  
62
complex02
  Fe  7.02592106580604      6.50471269776760      1.09212905164585
  Cl  9.29402292143637      6.06055128413553      1.88043229077371
  N   5.55845917955194      7.83218437146942      0.02244066305814
  N   7.70484188579845      8.76780562198247      1.63318344724137
  H   8.68560731763054      8.64423610151450      1.42787188859542
  N   6.09329465169320      7.05372834871792      3.00218593774314
  O   7.46425808715032      6.15175197728710     -0.93614070407956
  O   5.88086263133149      4.85300761026959      1.41552959433406
  C   6.48956325069954      5.66078207225040     -1.60243730877561
  C   6.77075677247486      4.52227325644237     -2.46167180732821
  H   7.81149799346441      4.20165571643326     -2.48933590784547
  C   5.80092984697971      3.87188387970252     -3.15254595188193
  H   6.04999010983606      3.00619004151020     -3.77029020999593
  C   4.42707751115580      4.27353332967707     -3.06099243099533
  C   3.40279272282336      3.54121860636138     -3.70385411801419
  H   3.68634455850920      2.67511450800775     -4.30548638238479
  C   2.07446575382702      3.88937539971022     -3.57066051860053
  H   1.29526643499513      3.31205362228897     -4.06808310621906
  C   1.73998224871193      4.98425291820506     -2.74688449621170
  H   0.69266929894254      5.24065415178417     -2.58174716972876
  C   2.72272508548956      5.71469758915376     -2.11201585336041
  H   2.42179949977572      6.49735795164918     -1.41771258790623
  C   4.10772902853605      5.41746920203291     -2.27299029198460
  C   5.14921503873193      6.15856592099834     -1.61236876419258
  C   4.90763710815450      7.48315341525559     -1.02935414226772
  C   5.55388061971338      9.18566602484434      0.53042887460033
  H   5.04741356461616      9.18007918089698      1.50826559253835
  H   5.02132597689174      9.90960815475202     -0.10202164437768
  C   7.00561842827962      9.64400592143707      0.70825869979078
  H   7.50889938318433      9.57756999047391     -0.26467656119682
  H   7.02484091653133     10.70430880213784      1.02414385124157
  C   7.46991697755117      9.02038571738877      3.05420795905104
  H   6.65914972007216      9.75948364343174      3.13886395529749
  H   8.35569328593586      9.46383877946591      3.53351494251154
  C   7.05429611707991      7.75384718583329      3.81966609017262
  H   7.93105101781642      7.10086755023418      3.93070992423665
  H   6.68958179091682      8.03826280109632      4.81817011156700
  C   4.90617715258306      6.73835768152724      3.36877908912905
  C   4.62328044690388      5.01033388363333      1.59435989054160
  C   3.72785352650553      4.09813503083639      0.90950474096162
  H   4.20441076760290      3.30397959603689      0.33594664993721
  C   2.38244697505356      4.26714764720854      0.91536671183517
  H   1.74113028802533      3.59160049286998      0.34696278293796
  C   1.78196383592972      5.37579934818193      1.59766138843088
  C   0.39714079316674      5.63459381161561      1.48874537031931
  H   -0.21005461656303      4.94312223647627      0.90122578548280
  C   -0.18227337358857      6.73606766725412      2.08503130903329
  H   -1.25082560168773      6.92580961973422      1.98516972706746
  C   0.64088177175696      7.63129985620666      2.79795922041943
  H   0.20949171013173      8.53191425437588      3.23713027904154
  C   1.99595685446675      7.39856742303576      2.92129989924460
  H   2.60694763650964      8.14454626377257      3.42750817043549
  C   2.62117524153507      6.24829490028330      2.35538068246333
  C   4.03631536086592      6.00189992123634      2.43465618288101
  C   4.01892912345140      8.46137040678601     -1.78222182929352
  H   3.17373147215790      8.79976696976259     -1.16849195054635
  H   3.62858865999844      8.01760273750582     -2.70001440980856
  H   4.60181373655898      9.34718332852233     -2.06350913097975
  C   4.42371338766806      6.98067002932107      4.79081549801894
  H   5.10271716308469      6.47301232604318      5.48693330765251
  H   3.41959203746254      6.57993153724187      4.94628694325839
  H   4.41930084832588      8.04684568393219      5.05384677448463 
  
52
complex03
  Fe  1.96981750802798      0.27107754442552      1.61947622180913
  Cl  -0.08870230957223     -0.20518484800040      2.83856101386683
  O   3.49401356500264     -0.58148954953684      2.59491568277979
  O   1.74809004660760     -1.43957818090980      0.43981276699272
  O   5.01149501985919     -2.48051475081297      3.50803856386701
  O   2.13490752250210     -4.17775435720571      0.75538393133261
  N   2.48366323767242      2.04205782078350      2.86593604188133
  N   0.67097991697064      2.11137489547945      0.70249616014815
  H   -0.17816552277591      1.60932748751433      0.49102616416898
  N   2.95458386244932      0.92602402039363     -0.24762368280737
  C   4.11304709945337     -0.31776891703736      3.67722835322222
  C   4.97842067179083     -1.33468212322002      4.24367939020281
  C   5.67421005166399     -1.11986865418863      5.41298666304174
  H   6.31135385688908     -1.90196649332165      5.82359351863080
  C   5.56924803184055      0.11616759965699      6.10051953407385
  H   6.12472097820036      0.26912067569560      7.02493308283195
  C   4.76211365330832      1.10278470970394      5.58892340805252
  H   4.67139896149455      2.05991457221944      6.10757534962136
  C   4.02819821029707      0.91514896538803      4.38868442173415
  C   3.21097008511993      2.01214517101201      3.92117898531177
  H   3.24123285114715      2.91020553790089      4.56429870950571
  C   1.77753013791125      3.27649234116260      2.57006727253930
  H   2.42109924608503      3.91146973671486      1.93854031929184
  H   1.56574763090273      3.85570428632818      3.48412970101911
  C   0.46688387951143      2.98822551977240      1.84555100091346
  H   -0.19938999321745      2.44829321171847      2.52892002879555
  H   -0.00681958341900      3.94712848848550      1.56086745159630
  C   1.31273642041774      2.66915051460367     -0.48190409105140
  H   1.16709522245138      3.76233151894395     -0.55013340166122
  H   0.84483913029901      2.22090464709527     -1.36780659066519
  C   2.81279778989647      2.33258521075618     -0.52056781111702
  H   3.23806955956641      2.62564933184146     -1.49718262869027
  H   3.34570787987650      2.89867669513945      0.25719988442846
  C   3.65056012287472      0.17075050006545     -1.01200038596107
  H   4.22483423237379      0.62716494344549     -1.84011016833933
  C   3.74244089587685     -1.26290465060139     -0.88318648143817
  C   4.76554890045152     -1.94583943462065     -1.58301944329812
  H   5.46005252471991     -1.36233028774954     -2.19290239082868
  C   4.90435013956088     -3.31279244242690     -1.48907715678045
  H   5.70109401192884     -3.83490228455734     -2.01828547588096
  C   4.00794198278323     -4.03200035309168     -0.66486711696270
  H   4.10987908116141     -5.11057640145382     -0.53643793362148
  C   2.97996239382172     -3.40622913007062      0.00705067538540
  C   2.76875757051308     -1.97943430924894     -0.10867283348578
  C   5.79997287444288     -3.54059301458198      3.97416176241415
  H   6.86508707427702     -3.26478647253488      4.03643510340525
  H   5.68228178503837     -4.34978274596864      3.24704233391409
  H   5.46925254501886     -3.89374971124331      4.96413872059795
  C   1.81263473143485     -3.68999041805563      2.06523826923673
  H   2.67946259560317     -3.19130659046042      2.51818866663800
  H   1.54437358569831     -4.57655203003570      2.65258673211943
  H   0.98131033419014     -2.97845079531141      2.04200870721882 
  
44
complex04
  Br  -5.49667986200836      2.02290736578714      1.30394956683251
  Br  5.66271123641721     -0.78069123078395      3.49576827787424
  Fe  1.52084023586515      4.88733707542818      0.82126055758435
  Cl  1.26428477684662      5.77885926727889     -1.42071547738894
  O   0.39979029882521      3.27366273157455      1.21135898104110
  O   3.08382799705744      3.58686145781922      0.22370515450208
  N   -0.32233242924588      5.96670216561654      1.60374655088735
  N   2.16864571968236      7.23770584976947      1.19611135501021
  H   2.72915958292533      7.33962416704427      0.36332221999037
  N   2.77361106814290      4.97711198837002      2.63439624277279
  C   -0.86062957510767      3.05646831165052      1.23276232038189
  C   -1.34854906065865      1.71591338001829      1.10161835426275
  H   -0.60028843948055      0.93484680898429      0.97504979131103
  C   -2.69197667110050      1.41602525541394      1.11646756031004
  H   -3.02557618417254      0.38460840084402      1.00575342203652
  C   -3.63976504850334      2.44523624524087      1.27361215046114
  C   -3.22076435229544      3.75122201620413      1.41400111798765
  H   -3.95479686740867      4.54784554300219      1.54501262854054
  C   -1.85057060367068      4.08174685641468      1.39930407154534
  C   -1.50109622955816      5.47391475236499      1.60027298435746
  H   -2.36044191231929      6.14509714326780      1.77895636769737
  C   -0.18746359819705      7.38237192331954      1.89512842993774
  H   0.03538340743238      7.49861256390546      2.96830930268195
  H   -1.12573643056770      7.93074990660848      1.70733429176477
  C   0.93530949447009      7.99621556181251      1.06642835850638
  H   0.65668612160338      7.94696173361800      0.00734922570657
  H   1.06201429283067      9.05649910433986      1.35620521034158
  C   2.92801733345367      7.37254290824952      2.42979182036373
  H   2.72536588066349      8.33356604108458      2.93535960822797
  H   3.99734304999335      7.35273731542494      2.18298431910701
  C   2.64204980787409      6.20367751421865      3.38401237720572
  H   3.32618252752491      6.24616358258665      4.24945351890356
  H   1.61412918509404      6.27247897243297      3.76714240889700
  C   3.51581758908636      4.03507798134882      3.08000537337755
  H   3.97637447942144      4.14541164177814      4.07883395394341
  C   3.83831162336675      2.81962856977938      2.37251412625036
  C   4.46816704420070      1.78714839624569      3.09899998590407
  H   4.65231863025095      1.92757971962958      4.16552344312666
  C   4.83754622537802      0.61057074377783      2.48746395639440
  C   4.61090424431642      0.43600203091233      1.10484674932273
  H   4.90311640313024     -0.49777654360078      0.62433523024980
  C   4.02715201938161      1.43974335373938      0.37012772262513
  H   3.84744443970459      1.32034234342235     -0.69737892054664
  C   3.60027654935514      2.68624408405608      0.95425830971075 
  
61
complex05
  Fe  8.83428155283685      3.72640506643510      3.82675027324381
  Cl  10.94275865431180      2.49677681189052      4.28651089902149
  C   9.18694070060455      5.96017608192479      1.73763689174823
  H   9.79189800076065      6.63387531882112      1.10266765735675
  C   7.77476265993919      5.90769884234829      1.42250740024262
  C   7.35054678915294      6.42199549506054      0.17751404613475
  H   8.10882121387471      6.79970432664273     -0.51275150544381
  C   6.01785624669802      6.44545358021997     -0.17827879109207
  H   5.69890812669141      6.83338799134578     -1.14490319677537
  C   5.07060279599247      5.93913396440924      0.73653084370080
  H   4.00853622068194      5.91623418264773      0.48813007520701
  C   5.44444593683708      5.45444030782990      1.97215080957502
  C   6.82605621283446      5.44353727628168      2.39510745810734
  C   4.56122942218228      3.62884964249521      3.19147241133203
  H   3.78461695734028      3.48772977109686      3.95375285736442
  H   5.53772774932433      3.43988623360637      3.65387180421780
  C   4.33046602656564      2.70033814956337      2.01070853652035
  H   3.38256432540146      2.93488241489591      1.50720180784154
  H   4.30110914853943      1.65876632264565      2.35508440091700
  H   5.14898575094842      2.78375640236688      1.28430649872737
  N   9.77610247890957      5.33287587315451      2.68477982800531
  O   7.14898619588936      5.06084198128977      3.57345669218522
  O   4.46195986845777      5.01211955870873      2.82817828673501
  O   7.93404819587428      2.32192625973269      2.72483443223556
  C   7.29281065411332      1.26861550928783      3.05549408905582
  C   6.85421362394068      0.36549377172684      2.00957100125017
  C   6.15886154474794     -0.79020061539912      2.29208890332021
  H   5.85412288628012     -1.45409177701282      1.48465220916958
  C   5.82063818292383     -1.12604938367770      3.62569418395088
  H   5.26837736598671     -2.04186763324027      3.83216223507548
  C   6.18604495916409     -0.27399269188911      4.63985318291404
  H   5.91374337111001     -0.50305458449301      5.67249717308804
  C   6.90921647186197      0.91931195736769      4.38786307880791
  O   7.16436586140840      0.79122654979890      0.75167569238198
  C   7.15436947008895      1.79345859584300      5.51684850525474
  H   6.72670711785199      1.44899353695554      6.47507903551044
  N   7.76970032551314      2.91212956403914      5.48841816465433
  N   9.48820826472546      5.16150662384688      5.59338593765394
  H   8.80800588821123      5.90612788738616      5.47513793164218
  C   7.82763498746222      3.73557684898670      6.67580823402421
  H   7.59738395005576      3.16123174532951      7.58952569863107
  H   7.06452156472339      4.52399478970192      6.57264653394012
  C   9.20413368577892      4.37739914010844      6.78882566169324
  H   9.27075056914518      4.97902782541215      7.71528075534465
  H   9.96373735800201      3.58507593962137      6.83690980452188
  C   10.85348597182168      5.68116756524216      5.56996736301071
  H   11.51786824162028      4.80816009286231      5.62480893073166
  H   11.04950971197503      6.31394262921250      6.45758346687274
  C   11.18721195917190      6.47985965941370      4.31185726846185
  H   10.51135903684639      7.34552819889323      4.22056272015758
  H   12.20024814614536      6.88853071204458      4.44245550749286
  C   11.14735395534662      5.68329696834841      3.00128946477515
  H   11.59282315924956      6.29050136560405      2.19314167590705
  H   11.72317246856346      4.75521747917638      3.11283363234871
  C   6.51059890241233      0.17362529514253     -0.33201282822782
  H   5.42445151732443      0.12770691215673     -0.14002857528268
  H   6.86457910084535     -0.86474431819629     -0.45923073630159
  C   6.80078764274544      0.99576947850282     -1.57213907702158
  H   6.30288061652340      0.56220096197080     -2.44861455953209
  H   6.44469494139429      2.02317477046186     -1.43542277635140
  H   7.87901629427026      1.03531677405080     -1.76358990603430 
  
55
complex06
  Fe  -2.92274532988618      3.61645603317785      9.14764152946431
  C   -5.44638335740067      3.02645611813456     10.54615167663818
  C   -6.51491191763863      3.88208089919251     11.02266586264930
  C   -6.96532977385753      3.80737551223342     12.32057313299571
  H   -7.76557091004206      4.46355171314826     12.66038413167534
  C   -6.39806354612492      2.89631257097641     13.24203000308778
  H   -6.76234598689827      2.84762155410401     14.26517162284305
  C   -5.35460131934206      2.10305631795384     12.82451531342480
  C   -4.82914644313112      2.15735458533954     11.51210206815517
  C   -3.69823803270398      1.34076153312264     11.09235587158430
  H   -3.54386072110329      0.38769390806034     11.62254003153432
  C   -1.92709945836711      0.68240290027118      9.68560781419680
  H   -1.86246591152352     -0.16958658698408     10.38493196044044
  H   -0.95103747980251      1.18300759471652      9.63799039376773
  C   -2.30530780803653      0.16105994787314      8.29285111319763
  H   -3.31586583626164     -0.27600420653532      8.34186413288175
  H   -1.62316754435875     -0.66382819420744      8.04087303978432
  C   -2.23501347511520      1.17758656761387      7.15273879000284
  H   -1.23272627645104      1.62662370452858      7.12306285458974
  H   -2.40061379794819      0.64621752355960      6.19586038763420
  C   -3.17461165385988      3.22933584939689      6.20071183757986
  H   -3.43569210695034      2.75865485555462      5.23432845671453
  H   -2.15305040611923      3.62782676361137      6.12538270145141
  C   -4.14515817805913      4.36182947783477      6.50510182555093
  H   -4.15945704643061      5.08869577646378      5.67795642367747
  H   -5.16089904359057      3.94842416138547      6.60823903184435
  C   -4.31846713992014      6.12512474951485      8.03579436264772
  H   -4.91393786884643      6.61747114234042      7.25592657403958
  C   -4.25941238263025      6.83247953836645      9.30403704200310
  C   -4.83472592519600      8.12374548440765      9.42517469858602
  C   -4.87775250348028      8.82651386866081     10.60857142628437
  H   -5.32431877043234      9.81645994382727     10.65404219615792
  C   -4.33419508614071      8.22321187245780     11.75936306729949
  H   -4.35017647802470      8.74312662021364     12.71706323553902
  C   -3.75939274375894      6.97518338738342     11.71318603329999
  C   -3.67594982111647      6.22973938315095     10.47630989649399
  C   -3.74921378167058      5.27125455147474     13.34463035540151
  H   -4.80101046347515      5.42273167203437     13.62996275929039
  H   -3.17049513569988      4.99409921529476     14.23099636490117
  H   -3.68720588487673      4.47058117329122     12.60054536226673
  C   -7.53610189795201      5.96483288341285     10.55599195239458
  H   -8.53518713634094      5.82977970121722     11.00110783336008
  H   -7.62366266262331      6.62444128411581      9.68653478530215
  H   -6.86980241013960      6.44037532671683     11.29207850255162
  N   -2.90231119925104      1.65349743892040     10.14319062113027
  N   -3.18387456364553      2.27683512806436      7.30362477568238
  H   -4.12395251194034      1.93582443341157      7.48312270000391
  N   -3.79547780755490      4.99089253339259      7.76992377669971
  O   -5.08300053080186      3.08558118191837      9.32998868422324
  O   -3.10088143158672      5.09092067369173     10.48900555021569
  O   -6.99153025620701      4.75301219749413     10.08697668162088
  O   -3.18539947449091      6.48315655574457     12.85494887458903
  Br  -4.56780965597259      0.94268780032899     14.12965626021338
  Br  -5.62296287803701      9.00433312732597      7.91218164242964
  Cl  -0.54166623718462      3.70260625129985      8.71388297800622 
  
50
complex07t
  Fe  -8.87386062301900     -4.92900755223731     -2.32602282984117
  Br  -9.11714379481839    -12.45184347772910     -2.58125140481505
  Br  -5.07755512408976      1.41123082813530     -1.65673731056317
  Cl  -6.61677732157682     -5.36395138527116     -2.61331217054811
  O   -9.44122284320144     -6.60355589277107     -1.12433936223506
  O   -8.83105269319822     -3.01160801103041     -3.33120705728954
  N   -9.69735002095070     -6.11601777179475     -3.93291939811105
  N   -9.04903453352308     -3.62746895988664     -0.58787895223963
  C   -9.34510608376420     -7.82672593042257     -1.48282176581861
  C   -9.12930224369222     -8.84626176163514     -0.49661102245979
  H   -9.01040370926222     -8.51121905471726      0.53319244001663
  C   -9.05616168501612    -10.18480364737066     -0.81190134979903
  H   -8.88031416591916    -10.92488511003078     -0.03139134296170
  C   -9.20670001742167    -10.59905096790591     -2.14752323158914
  C   -9.42312873854582     -9.66107687535056     -3.13614173832276
  H   -9.54812721121091     -9.98302270308847     -4.17114859007519
  C   -9.48183213265780     -8.28572537106463     -2.84023877340345
  C   -9.77056963234554     -7.38863501352745     -3.94627587044671
  H   -10.10542920319565     -7.88554969824942     -4.87502596535340
  C   -8.40921022045610     -2.52938878902359     -0.47440643439070
  H   -8.36846569146624     -2.03945332417184      0.51587052920594
  C   -7.74082238509787     -1.82007821031275     -1.55321463671387
  C   -6.87974030538965     -0.76529705499361     -1.19866937236054
  H   -6.71238297435465     -0.55257384543227     -0.14178546167396
  C   -6.24574079126740     -0.00699229259161     -2.16226659838386
  C   -6.46673644001681     -0.27783882637082     -3.52409731153148
  H   -5.95676288767106      0.31468230667925     -4.28338314918898
  C   -7.32537588980083     -1.29023478858896     -3.89305000444604
  H   -7.50098353099601     -1.51554566901376     -4.94419501858256
  C   -8.00953479157765     -2.10949758540063     -2.93799530066339
  C   -10.14373466485947     -5.37350554402121     -5.09350996648006
  H   -10.50947908161226     -6.06709720284332     -5.87127373325825
  H   -9.28061913904732     -4.82939241508531     -5.49742209902847
  C   -11.24658477435348     -4.35775600643979     -4.71498686683097
  H   -10.78617858867662     -3.37004359871280     -4.58729139703675
  H   -11.95813529523971     -4.27960990096718     -5.54811762300775
  C   -12.00733605355055     -4.69603886900361     -3.43156187768272
  H   -12.99921969698720     -4.20495291976593     -3.44517341270029
  H   -12.19492125838425     -5.77785780157889     -3.36332534856033
  N   -11.24625638717604     -4.30275553322241     -2.25050571204203
  H   -11.03887365074954     -3.31073665586809     -2.29428907935711
  C   -11.88833410650971     -4.66428664713862     -0.99045275029114
  H   -11.73862293415531     -5.74373909641992     -0.84403255821053
  H   -12.97956801013008     -4.48108752508289     -1.03799871024764
  C   -11.33512727341302     -3.90368871140051      0.21534828164161
  H   -11.52046919780644     -2.82506540442427      0.08188170245044
  H   -11.91513868528916     -4.21083292307332      1.09770721183958
  C   -9.84683672889938     -4.10806433892987      0.52206828501858
  H   -9.59416731560997     -3.57238071628834      1.45466338475493
  H   -9.63805947204740     -5.17731475456511      0.65091372361429 
  
50
complex07c
  Fe  1.09787404018421      4.52756671808933      8.31025104022731
  Br  5.67030090730479     -1.10071789031068      9.96615056745709
  Br  2.68912711839021      2.03094391588194     15.04132365175047
  Cl  1.39378509001022      6.30801526056036      6.70970542839255
  O   2.99914981470903      4.24038232521607      9.11343650896339
  O   0.37311073455288      2.86816731072053      9.53192020813124
  N   1.58135305312468      2.94447065447007      6.94092453528807
  N   -1.13886131215837      4.61913245807440      7.78885497604405
  H   -1.42754937500816      3.97082302818460      8.51677439622480
  N   0.42493152855885      5.57333742396266     10.09528836348029
  C   3.55736499151693      3.09897224630608      9.23427087348570
  C   4.47660681969316      2.87320986831475     10.31397167363645
  H   4.64304826197479      3.70985115921896     10.99109154650058
  C   5.08453530309716      1.65910238196423     10.53306127956586
  H   5.74989153761286      1.52270093792417     11.38516213518255
  C   4.83131626674009      0.58325564517873      9.66094372443458
  C   3.97556105832028      0.75023457681429      8.59283304016005
  H   3.78021386815479     -0.08564280558423      7.91892404948233
  C   3.32186958590011      1.97762076119113      8.36060310579997
  C   2.40666052927745      2.01658818966386      7.23391507241392
  H   2.43490337041003      1.12018251539722      6.58750504474305
  C   0.71662167188095      2.76990001474659      5.79335249083826
  H   0.97813975397392      1.84223362364954      5.25320062908744
  H   0.88619966669845      3.61667243015956      5.11207399033998
  C   -0.76642176814079      2.71940393505920      6.18743918672123
  H   -1.31252187715130      2.25398912105950      5.35398858121910
  H   -0.88289775997055      2.05287212206416      7.05500866589623
  C   -1.43205874158084      4.06701796419252      6.46738151864112
  H   -1.07935285852017      4.80479489030419      5.73217994208474
  H   -2.52597224970298      3.96828682381509      6.32700685314154
  C   -1.77237217654598      5.92907042221450      7.95478980224356
  H   -2.84207242506722      5.87513368800564      7.67306415870910
  H   -1.27600925560870      6.60421320081404      7.24391018927852
  C   -1.68083524662743      6.52746161052892      9.35803285924722
  H   -2.18541382054441      5.87038927016704     10.08400759825652
  H   -2.24987028402654      7.46852103802793      9.34237772012982
  C   -0.26729165450442      6.82438835360742      9.87341157875431
  H   0.28912764196258      7.40407202721934      9.12463980301892
  H   -0.33463181745416      7.41511700671281     10.80450025339975
  C   0.60041170330837      5.15140506537273     11.28660167565454
  H   0.37145736152629      5.82652127103891     12.13147600336944
  C   1.03026443869647      3.80734109285181     11.63534186690624
  C   1.55012190731863      3.57868877751835     12.92174831787491
  H   1.66175011214346      4.41989616228233     13.60757652820581
  C   1.93712843350937      2.31205500015772     13.31329296538105
  C   1.77873647663142      1.22350476932257     12.43807615114040
  H   2.09869006336867      0.22828030691831     12.74474667859947
  C   1.23315640717041      1.42220050354011     11.18803566465596
  H   1.12380896726661      0.59128235677037     10.49220426457635
  C   0.85014213762395      2.71734047064033     10.71519884126408 
  
58
complex08
  Fe  0.23298456388803      4.07053412767598      1.54996869622814
  Br  4.41470926146489     -0.26611802304989      2.35889050722323
  Br  3.73394297034324      7.84933800574855     -1.36580184387956
  Cl  -1.29072542434640      4.67611352009453      3.30323199835022
  O   1.16036998557687      3.35651008510447     -0.30292854156684
  O   2.11556667341592      4.53307640197181      2.30262164128268
  O   3.15584078847118      1.82653217307702     -1.08044143966076
  O   4.38499371945456      5.78655770263610      2.10812928269259
  N   0.21113379759284      5.83238269808833      0.28246240460389
  N   -1.59687228017053      3.50137227745474      0.29873029025878
  H   -1.06628517402863      3.36369964562143     -0.55756627863740
  N   0.68138757349584      2.09720059981814      2.24975036656928
  C   2.20553232666745      3.95393243726066     -0.73152885905591
  C   3.34168230374764      3.17310132109096     -1.17160574858156
  C   4.49919956302427      3.77789972313067     -1.60980870032560
  H   5.35855871067607      3.17874971165395     -1.90422569837043
  C   4.60898262444011      5.18577245624935     -1.66603447376587
  H   5.53068383047521      5.65366841989480     -2.00420927378569
  C   3.53033550385291      5.94697231033451     -1.28080875983094
  C   2.32481411152877      5.38119445618997     -0.80535329337769
  C   1.16296830942864      6.19865044381131     -0.48447570859772
  H   1.08960978883244      7.17247993039551     -0.99431524904949
  C   -1.01606693232363      6.60171433121366      0.30316002086351
  H   -0.86820039641716      7.59881157495112     -0.14760781550604
  H   -1.32867798059673      6.72779827434422      1.34836900529858
  C   -2.10058990273124      5.84941464251022     -0.47873408716849
  H   -2.97137331124142      6.51279361647784     -0.58639218681781
  H   -1.72583150582004      5.65888668014576     -1.49698449543842
  C   -2.60703051868327      4.54892787777184      0.14439450203496
  H   -2.99417237723950      4.75844129889664      1.15142722722075
  H   -3.45285313532506      4.18009562542085     -0.46821076154818
  C   -2.20319884377645      2.24372702816702      0.72949945812293
  H   -2.95821175403412      1.90845875371214     -0.00775641093101
  H   -2.74169896110008      2.45555586082057      1.66490261191533
  C   -1.19860311072849      1.11526479674045      0.96901928310452
  H   -0.47308330254814      1.07336379453200      0.14320458660296
  H   -1.76076644855581      0.17033771524016      0.94888124491424
  C   -0.43116345148395      1.16934979179489      2.29864254109071
  H   -1.10873079962144      1.50039232780392      3.09962664668641
  H   -0.07524840825958      0.15539455798056      2.55303547751758
  C   1.86270450240127      1.62377250764018      2.37162902460000
  H   1.96387398198226      0.54044928994595      2.52575527650864
  C   3.11691800782563      2.35397606561417      2.30853573933175
  C   4.35408854892938      1.65319564137768      2.26876981230155
  C   5.57007755384987      2.27966517106155      2.15406305053511
  H   6.49295105952324      1.70570988333365      2.11701568897935
  C   5.60423735485831      3.69375006927961      2.09120167527316
  H   6.56894642094751      4.18542791613972      1.98254699542225
  C   3.14292944141101      3.79111516373162      2.26702462832478
  C   4.28889880764368      1.01136028126174     -1.24324154083769
  H   3.97640361295054     -0.00745709646569     -0.99543744010764
  H   4.66599391343248      1.03236440154378     -2.27915646289477
  H   5.09602823415586      1.30818328062631     -0.55667959613757
  C   5.56962888896308      6.47514968764477      1.80593863567355
  H   5.30235860155412      7.53370824037406      1.73693634655812
  H   6.33437663304301      6.34670341660851      2.58976871685177
  H   5.98511662399156      6.15125820909215      0.83875341029779
  C   4.44643742519191      4.42959589841344      2.15787887263402 
  
65
complex09
  Fe  0.50965976492095      5.36696453903417      3.79528569544154
  Cl  -1.13471086904138      6.35897694697422      2.30622302123679
  N   2.10654497064858      5.51016302470224      2.39477503165516
  N   0.88922128707899      7.58503948545948      4.68396417099452
  N   -0.68465346068464      5.10458094546119      5.55923400429710
  O   0.34633805322286      3.38531941620338      3.09423897055124
  O   1.98679407911503      4.69824337129505      5.16613014089434
  C   1.37064803426300      2.65821289179078      2.90616171226515
  C   1.21968176549688      1.22272582609426      3.09691117990894
  H   0.22074625073287      0.88474470598444      3.37004781849905
  C   2.26150852946092      0.36324014506726      2.99182358131852
  H   2.11458796232532     -0.70413209412249      3.16942239642818
  C   3.58454395367853      0.82767157175508      2.68017887979327
  C   4.67613361023375     -0.06628213396737      2.62408048992201
  H   4.48470731823828     -1.12619050110697      2.80350861215088
  C   5.95800235397722      0.37253785856321      2.35810360198336
  H   6.79154073802031     -0.32869943367929      2.32075771706355
  C   6.17069229846894      1.75027922220443      2.15602616705405
  H   7.17952143387808      2.12363191438066      1.97398449384106
  C   5.11895755972928      2.64323725006355      2.20684483859950
  H   5.33692743137818      3.70332448439145      2.09080895055482
  C   3.77949606725073      2.22077942233827      2.44654386724146
  C   2.66198130942493      3.13175247430820      2.51226259479821
  C   2.85167912515829      4.50709731232871      2.10806922013591
  H   3.71527148286968      4.69860427932545      1.44955654335549
  C   2.40953558940134      6.79750240361990      1.80879371028178
  H   1.55160725524307      7.09016811860637      1.18514569955809
  H   3.29575919730018      6.72484960726944      1.15197445631290
  C   2.65725958104048      7.88242132227768      2.86242439882359
  H   3.10664397632304      8.74227888056743      2.34406282396985
  H   3.41693456584490      7.52695535772782      3.57192974398704
  C   1.42270456709221      8.41727605088742      3.59371078290254
  H   1.65860433461283      9.42355233040011      3.99887399928869
  H   0.61286367269807      8.53781947610148      2.86288651217546
  C   -0.39083888793074      8.17710694954883      5.11093951185824
  H   -1.01663696402548      8.24782870656828      4.21273354412221
  H   -0.20434264783819      9.20833495321675      5.47778173008503
  C   -1.17734745027445      7.42665119991993      6.18750124506385
  H   -0.58327077061948      7.31065928023356      7.10565428149374
  H   -2.02390227723579      8.07629932966715      6.45551863775520
  C   -1.74606149617511      6.06320912651692      5.78199512519911
  H   -2.43612865355827      5.71033243204685      6.56966434662232
  H   -2.30966090747509      6.16887006122298      4.84462767769272
  C   -0.53623455530421      4.12857234295122      6.37749055978419
  H   -1.29260971315407      4.00831700202937      7.17135401006816
  C   0.57829180047856      3.20719558591075      6.38975109597564
  C   0.46353544940491      1.92973159374827      7.04646595300596
  C   -0.76437068469922      1.42610287197560      7.56082978648334
  H   -1.67582548589704      2.00992437497400      7.44415062359857
  C   -0.84488911316509      0.19290708208605      8.17472679504257
  H   -1.80690031895907     -0.15511268092750      8.55302611782175
  C   0.29547868901712     -0.62625797361139      8.29785596932961
  H   0.22496180387445     -1.60359565175489      8.77476502423771
  C   1.49668111180962     -0.17557897125914      7.78988198269281
  H   2.39108352623899     -0.79794438926834      7.85786566177596
  C   1.60685265286013      1.08702842220184      7.16584044564705
  C   2.85762030494812      1.54153017633254      6.62777321947119
  H   3.72913523545818      0.88996385492148      6.71537417670158
  C   2.96154801044414      2.73772281051776      5.99702343685031
  H   3.89815708987443      3.07241192361755      5.55227150652697
  C   1.81768686150785      3.61188044123368      5.81581579278779
  C   1.83163785921419      7.52619209579779      5.79746690244387
  H   1.44113461939187      6.87963631891960      6.58646815913295
  H   2.76896727501047      7.06668217145069      5.47715317338204
  H   2.02916684737658      8.53665108690478      6.20728168006350 
  
61
complex10
  Fe  5.30928737463566     11.13890254132951      0.28669687886832
  Cl  6.05848273219995     11.32470027768888     -2.02004238565297
  Br  7.01057328373513      6.48885708144935      3.65702203893200
  Br  -0.44121115798085     11.43334869080834      1.75650743260675
  C   8.27083182262897     10.35519954515022      0.63343304415743
  H   8.43580602374125     10.40475483616158     -0.45317792107771
  H   9.00708571169814      9.64966077090661      1.05733323299798
  C   8.50409848080316     11.74285756772273      1.24169505724256
  H   9.59200451021283     11.90383372096028      1.26228567781533
  H   8.17930493768164     11.73259954812760      2.29083509203441
  C   7.90683114059613     12.93440482654983      0.48620881531008
  H   8.47385644377943     13.84842814139397      0.75866422949878
  H   8.04666269840769     12.77029613473607     -0.58967740307614
  C   6.04959736661543     14.21165055774361     -0.28138074402411
  H   6.32986492014568     13.83255094810895     -1.27121965832255
  H   6.62444708834097     15.14315185631352     -0.09780171509727
  C   4.56177453465817     14.57082256701021     -0.30746069960953
  H   4.23318378035469     14.96521882151735      0.66499527687890
  H   4.46228741721074     15.40380891728183     -1.01910722377425
  C   3.59648049654639     13.46364219442847     -0.74853710514216
  H   2.58920308613475     13.89408223288220     -0.88916981068532
  H   3.93444303947926     13.03947209557721     -1.70343225166332
  C   6.76408889836240      8.75476750398658      1.45592026783074
  H   7.66312145557419      8.24174571312371      1.82682952130365
  C   5.50841691204317      8.07169945091196      1.71951946028872
  C   5.45047571553332      7.01435532568494      2.66649709394244
  C   4.29705045751939      6.33113824802944      2.96372397258993
  H   4.29366866249635      5.53646576925742      3.70621253757952
  C   3.10375238762343      6.68665408624300      2.28925698546088
  H   2.18634695523040      6.15840441592169      2.54270292303800
  C   3.09760848286982      7.68930772559531      1.35003940054478
  C   4.30433642432992      8.43225312190139      1.01859162770524
  C   2.53227707146996     12.22849065070134      0.95332479576295
  H   1.63749452500758     12.83065711831282      0.73459758336255
  C   2.44059181699072     11.33764263796896      2.09907424065908
  C   1.18912573777880     10.94836109510243      2.63827903858253
  C   1.07240156779684     10.18538273801782      3.77514296812283
  H   0.09602644094853      9.88410344127060      4.14767609053221
  C   2.24907442355018      9.79141370597008      4.45406922858569
  H   2.15188557827957      9.18288329990467      5.35091284026159
  C   3.49142235803805     10.14824857675367      3.98230020321471
  C   3.64004307605730     10.91269114698744      2.76034280123021
  C   4.62891426424336      8.90681980938465      5.63947289842996
  H   5.66853339335791      8.69762682152519      5.90888749806524
  H   4.10578535594059      9.32456437912561      6.51546799854070
  H   4.14552127907360      7.96408161681115      5.34161387957641
  C   6.22697841050542     13.65222812991851      2.05959594354519
  H   5.15644285180634     13.79742943624659      2.21964464615585
  H   6.53152745821403     12.88972584978241      2.77897692711384
  H   6.76517279291898     14.59908254991111      2.26235971757289
  N   6.92326002668919      9.86581951880388      0.84399139057821
  N   6.47264032781483     13.19149544541911      0.69536299408118
  N   3.57322156036495     12.39616308270214      0.23108682505119
  O   4.22187416674653      9.35526555999380      0.15382609774454
  O   4.81268166706275     11.17818820426147      2.33763065310735
  O   4.67280364570408      9.81796607904508      4.57118939110111
  O   1.99735464025476      8.11027445333301      0.67094911833082
  C   0.75075704051974      7.62890985277144      1.09842020949844
  H   -0.00315523739256      8.16384009342534      0.51274832764820
  H   0.64309731779550      6.54582695459506      0.92252485062683
  H   0.58502535925473      7.84024051745081      2.16609319441653 
  
21
ferrocene
  Fe  3.48552803790210      5.04760682521344      6.50406749933947
  C   2.46276875847556      3.44506766118164      5.76141488023139
  H   1.58662952722691      2.99283641007143      6.21596323804169
  C   3.81982030535506      3.09364380808957      6.02392734585918
  H   4.15874802351770      2.32730661912306      6.71436053390036
  C   4.65475636616079      3.94911520676059      5.24591252872780
  H   5.74048889134084      3.95051028834216      5.24196040953846
  C   3.81386143982680      4.82852975364627      4.50213553005995
  H   4.14792659185856      5.61472306866001      3.83190723968981
  C   2.45905430412623      4.51700231872788      4.82042899226481
  H   1.57999084402587      5.02402723579148      4.43424529367530
  C   2.57970765816620      5.59066348061925      8.25180776144938
  H   1.72211699083083      5.09498474479417      8.69641491660207
  C   3.94878035437939      5.26319524572970      8.47991284920105
  H   4.31718447581875      4.47310250842003      9.12720710433093
  C   4.74878573531966      6.13174575889639      7.68029795732320
  H   5.83222851224224      6.11649631220598      7.61034986333524
  C   3.87424443249998      6.99721891042001      6.95890780533357
  H   4.17555318597756      7.75907919999910      6.24647652568486
  C   2.53364119116405      6.66211695699305      7.31155284799712
  H   1.63483537378492      7.12495768631481      6.91576987741436 
  