56
complex01
  Fe  6.06665413422668     -3.48057087405198     -1.93036393540613
  Cl  5.55542395828304     -4.65775889444363     -0.04621266950123
  O   5.07990017097266     -4.24192562219382     -3.38454027142130
  O   7.64344890679822     -4.53698789841957     -2.33265119317703
  N   4.31813866062318     -2.19819844206689     -1.72485411464476
  N   6.75421161775779     -1.76558988043305     -0.52190783229165
  H   7.37662712009877     -2.22427803125678      0.13001145581837
  N   7.08402220603353     -2.06917699302841     -3.18612326119239
  C   3.83378671432228     -4.29524451037310     -3.72938249819101
  C   3.48638906514904     -5.25127897934069     -4.74660627435102
  H   4.29802112088378     -5.85466704436061     -5.14861108056693
  C   2.20327680342851     -5.38786338989482     -5.16816245436009
  H   1.95657325005239     -6.12105108831080     -5.93729902283044
  C   1.14208287211475     -4.59397208591984     -4.61984093300166
  C   -0.19007776050993     -4.76928053619696     -5.06487391472979
  H   -0.38713980319477     -5.51634419228558     -5.83471318184546
  C   -1.22092995997667     -4.02193357836763     -4.54053148037090
  H   -2.24310147298696     -4.16407957336508     -4.88796204627598
  C   -0.93395641624474     -3.07200336164302     -3.54101715281417
  H   -1.74015609721225     -2.47950076484590     -3.10953954223892
  C   0.35738673126312     -2.88376297171775     -3.09379294571214
  H   0.51734123126558     -2.14660291668808     -2.31037990517699
  C   1.44532368614428     -3.63205209939011     -3.61813620777289
  C   2.82407334834302     -3.47242904874073     -3.18176102454243
  C   3.15687484731825     -2.45903980290136     -2.22119429211783
  H   2.32803606180462     -1.82794655990990     -1.88133278639136
  C   4.40718037751052     -1.08998750817936     -0.78132260873536
  H   3.47009604253921     -0.96125684000209     -0.22097593141485
  H   4.57411680134687     -0.15305926897306     -1.33489263993514
  C   5.55010678945617     -1.33052146406346      0.19606389048622
  H   5.73802559179789     -0.41954744992360      0.78613059851135
  H   5.27707853120340     -2.14122238421631      0.87876381975626
  C   7.46772528483354     -0.71431396076798     -1.26386841495504
  H   8.53812145650129     -0.94791703873808     -1.22787631627464
  H   7.32505062999704      0.27318896499216     -0.79847121807802
  C   7.03447727772552     -0.69901844579464     -2.73325165405934
  H   6.00984658188866     -0.32112318575756     -2.84087109957730
  H   7.69583532094916     -0.04012586592222     -3.31583855273001
  C   7.81211637978786     -2.40260257879296     -4.19160728895148
  H   8.26700758823368     -1.59831802179183     -4.78691095281584
  C   8.15932565365001     -3.75335969798354     -4.53488342372244
  C   8.72163160170142     -4.06071635978792     -5.83165976858792
  C   8.72265018678664     -3.13965879781072     -6.91127567238025
  H   8.25307771754111     -2.16413142507505     -6.79464117830089
  C   9.27885563611057     -3.46437643710013     -8.13171315836378
  H   9.26414013360723     -2.73462839226307     -8.94096315912179
  C   9.84866399480179     -4.73534682450392     -8.34545256867694
  H   10.28134906553040     -4.98646988748781     -9.31264851804311
  C   9.83919391008553     -5.65841124150049     -7.32218565936928
  H   10.26465323616769     -6.65134684274980     -7.47225823658581
  C   9.28186687668336     -5.34520561879038     -6.06022860003517
  C   9.26608529178057     -6.30684601897202     -4.99520379896784
  H   9.70229657640937     -7.28983940916878     -5.17766134692949
  C   8.72084422267265     -6.02188540751576     -3.78381248228719
  H   8.69770333526704     -6.74792045355454     -2.97320561361981
  C   8.12827991067552     -4.73672899765904     -3.51879788112896 
  
62
complex02
  Fe  7.02159417859313      6.51785688000921      1.08722705656129
  Cl  9.04726823096684      5.86456925189069      1.89702926159349
  N   5.54425865710362      7.83755968008879      0.12917874336732
  N   7.78208711624191      8.65876873348565      1.55617249627195
  H   8.75979096099164      8.60446543568329      1.30555209709981
  N   6.08673054048790      7.10739521912445      2.93560788918464
  O   7.38230266428053      6.18665732081451     -0.78646818523863
  O   5.91593169589931      4.96402111213021      1.35195618607653
  C   6.41832464749345      5.69125954324612     -1.51530120961709
  C   6.75520906501539      4.59858831209664     -2.38672505797082
  H   7.79956423612219      4.29262352092781     -2.40128368764984
  C   5.80367063299721      3.96278642316515     -3.11980460205337
  H   6.07648088666940      3.12366670423461     -3.76114225504300
  C   4.42465638638161      4.34050394330118     -3.03536980156867
  C   3.42464990605677      3.60579333475729     -3.71787110818947
  H   3.73208969709153      2.76795712871752     -4.34497363425660
  C   2.09128110340150      3.92311838074208     -3.58558620283136
  H   1.33098115895691      3.34881500902781     -4.11288493211457
  C   1.71951847346610      4.98154766848815     -2.73095589761672
  H   0.66485001390317      5.21050487477742     -2.57915868345802
  C   2.67637779245236      5.71369211707753     -2.06042635862135
  H   2.35002967941909      6.47156529281345     -1.35047499710722
  C   4.06416662593646      5.44620238240119     -2.21822700497493
  C   5.09159165723080      6.17761679131420     -1.51336659695618
  C   4.85668491467748      7.49006061229193     -0.90604357805504
  C   5.59271319402205      9.20180478590233      0.61470984577146
  H   5.13625576289016      9.23650969878893      1.61439039729656
  H   5.04993585415196      9.91879162505276     -0.01063743253440
  C   7.06443048700424      9.59851306459101      0.68878901549377
  H   7.49821385777858      9.52807925050403     -0.31588775997944
  H   7.17049967388319     10.63944904909786      1.03350682917929
  C   7.64281092850096      8.94888188015667      2.99860541940704
  H   6.98677535726235      9.82281726974812      3.10918874227438
  H   8.61446302831101      9.22331382245641      3.42536274814999
  C   7.04734370352773      7.77419368363501      3.78859730611398
  H   7.83644387570463      7.05136638972718      4.03141298154218
  H   6.62369649462500      8.15150088061730      4.72739025678439
  C   4.88672555582742      6.80160804952077      3.28604146851731
  C   4.63133980314112      5.06495020016802      1.54666883628772
  C   3.79226954218458      4.08684798573602      0.90813656184367
  H   4.29665864020178      3.28858402929044      0.36647561495398
  C   2.43900097445912      4.19912107032977      0.93172984559655
  H   1.82017537763195      3.46887819129442      0.40980392894909
  C   1.80171210831578      5.31232721700037      1.56944140528502
  C   0.40599445697737      5.51669886788800      1.45296186801301
  H   -0.18110087172313      4.78081911215236      0.90203866005026
  C   -0.20297707199218      6.62387397578996      2.00221290341088
  H   -1.27682580242360      6.77348717676258      1.89957880499818
  C   0.58677397532703      7.57709783872789      2.67697560040458
  H   0.12197181843362      8.47617370595141      3.08129410211480
  C   1.94820854204720      7.39562188091269      2.81000703066671
  H   2.53383322116624      8.17740281728923      3.29153718973422
  C   2.60216559397102      6.24633630474924      2.28539299561511
  C   4.03217241437979      6.05500453828293      2.35451342869545
  C   3.93402998846898      8.46959369913898     -1.60159232264122
  H   3.11652591238342      8.78730992303960     -0.94162039259026
  H   3.50751373342671      8.04061601450434     -2.50892963671196
  H   4.49581811840366      9.36402391701634     -1.89493941858269
  C   4.39105361888954      7.06871402523885      4.69250196832629
  H   5.06496447461895      6.57879176093393      5.40528168325530
  H   3.38819993206257      6.66711469974813      4.84747203518746
  H   4.37990580432280      8.14017192564917      4.92999355228917   
 
52
complex03
  Fe  1.92022325836462      0.23008369046350      1.62212423642017
  Cl  0.05006143073885     -0.21226688791974      2.85731139980161
  O   3.38835537968455     -0.56826976733534      2.53700450288584
  O   1.78281269634628     -1.31471396867546      0.50277506974925
  O   4.92630184641249     -2.48257794600250      3.36776389875579
  O   2.02748658523166     -4.09360847982713      0.74960982494744
  N   2.42965863523378      2.02134975271950      2.83265854297677
  N   0.67578586845801      1.98804288731678      0.70477728727360
  H   -0.18629282933393      1.53779701560274      0.42719607388422
  N   3.06166726611483      0.97173983160444     -0.06716905527311
  C   4.09366087128137     -0.30777288338593      3.59310625741092
  C   4.96239737588758     -1.33660555410024      4.09117632684942
  C   5.73716638901099     -1.11509496728574      5.21425922243165
  H   6.39035856007720     -1.89951926543486      5.59125868407446
  C   5.69281760390491      0.12501860633670      5.89015404914404
  H   6.31126581520468      0.27740303710336      6.77270645751544
  C   4.86767559092414      1.12367480742959      5.43143005958351
  H   4.82350436430450      2.08331143701704      5.94799925022551
  C   4.05975502129666      0.92548529722909      4.28273863887529
  C   3.21225675071425      2.01123088937457      3.84966548772118
  H   3.26206557785765      2.91359937951513      4.47887568584453
  C   1.66933316410650      3.23960209531479      2.57487573456307
  H   2.29220991875666      3.93394275651294      1.99072317691790
  H   1.40953880388447      3.75755468884336      3.50899698590368
  C   0.39323815565958      2.90855952131774      1.81196713396219
  H   -0.30420226642728      2.39453240827839      2.48056552349276
  H   -0.07984117415961      3.83750703409847      1.45626791770676
  C   1.34696679151435      2.58311886154972     -0.45965673348304
  H   1.10899925237978      3.65376128249687     -0.55703305125800
  H   0.97404689101639      2.07646150239024     -1.35745200638888
  C   2.86174701257415      2.36626135164668     -0.38444341083849
  H   3.33245517408611      2.65197770737650     -1.33715444166028
  H   3.30974339350507      2.98003087717156      0.40703981899917
  C   3.78546443433042      0.22019745117420     -0.81002610614803
  H   4.37034301648351      0.67936738591368     -1.62210769909135
  C   3.86358822252849     -1.21648034448630     -0.68084602587962
  C   4.91326889908783     -1.91125247943617     -1.31947296621361
  H   5.67037851263808     -1.34519213784420     -1.86384368731978
  C   4.98819916667034     -3.28673592002154     -1.24075771208063
  H   5.80179788990306     -3.82829748369896     -1.72010768259364
  C   4.00883789546556     -3.98756504685715     -0.51604793880760
  H   4.05560961955305     -5.07171978093149     -0.41669148664469
  C   2.95104968616148     -3.33687596353855      0.09874803876089
  C   2.83345363512944     -1.91824974937019      0.00150075066744
  C   5.73379852338949     -3.55875437618178      3.78652930836827
  H   6.80123262550040     -3.29360565361697      3.77671649111621
  H   5.55850149202340     -4.36402125897431      3.06825424823932
  H   5.45696516394312     -3.90469040730835      4.79331872687173
  C   1.62260974646414     -3.65722064015634      2.05280577701030
  H   2.45621549589134     -3.17092620794336      2.57524139955634
  H   1.32484423231723     -4.56212349703180      2.59234283715858
  H   0.78231456790831     -2.95862388843324      1.99992217801549  

44
complex04
  Br  -5.08475043665013      1.82982601213687      2.24845184748557
  Br  5.11126234357650     -0.97066681818179      3.23814058651963
  Fe  1.61631069645757      4.96366728504102      0.62932783118381
  Cl  1.37980634959967      5.73799031179484     -1.49431712170325
  O   0.54988966003607      3.39222204759695      0.81030255432740
  O   3.20404415376606      3.93225943642304      0.29208487059151
  N   -0.19673836446941      6.03001798059504      1.35562046826239
  N   2.30013618295768      7.13188725417204      1.17098027608130
  H   3.03672163540346      7.31277916316596      0.50166790165275
  N   2.37075577907683      4.88985595230654      2.67434093918206
  C   -0.67694023166447      3.10096381346201      1.12610405617659
  C   -1.08534219320058      1.74211154450048      1.11043361953124
  H   -0.34184603107746      0.99932311309929      0.82762399687601
  C   -2.37287840017967      1.37229755604314      1.43868702081687
  H   -2.66069020454930      0.32219438141981      1.41877685944878
  C   -3.32049223536911      2.34848965026390      1.79852489886567
  C   -2.95931486395513      3.67816038560177      1.82155638091827
  H   -3.69147780434819      4.43660585894251      2.09953911991946
  C   -1.64461547626939      4.07615959358425      1.49332579104167
  C   -1.33911365992932      5.48662016091119      1.55815791146621
  H   -2.19007418711489      6.13417887745601      1.82080527891069
  C   -0.10584188750017      7.47903097106771      1.52439006895080
  H   -0.10241986789290      7.71452035788967      2.59979110128661
  H   -0.97894599668186      7.98547155870056      1.09098762542897
  C   1.16133852315565      8.00707500240642      0.86731338452523
  H   1.03904580996189      7.99942005340658     -0.21957974347486
  H   1.34535675478238      9.04234591680969      1.19441485880578
  C   2.82077159587307      7.22016032237925      2.54409988599197
  H   2.63913598999504      8.21353229216047      2.98212594043185
  H   3.90591525656271      7.07060416540872      2.50198036713535
  C   2.22404078778978      6.11626486006194      3.42380112152657
  H   2.74540999855028      6.08129344283716      4.39204123014970
  H   1.16007604194780      6.29443688639556      3.62057114626000
  C   3.01994151569436      3.89998536075074      3.15810737619951
  H   3.32244735293860      3.92349657180462      4.21645465894164
  C   3.46491756357935      2.76800470645737      2.37697698121568
  C   3.94115876125039      1.62162253022217      3.04649607585734
  H   3.87187862820805      1.56885150032613      4.13328766032527
  C   4.48888909668337      0.57447229850931      2.33658237755221
  C   4.60342220946282      0.65938901994644      0.93655303982609
  H   5.04269563693305     -0.16843927222247      0.38189606902167
  C   4.16907023037983      1.78613938560191      0.26905354666804
  H   4.25679773869536      1.86671155073804     -0.81260314411685
  C   3.57635954753441      2.87422195800711      0.95986628393670 
  
61
complex05
  Fe  8.75581058974800      3.76752387366341      3.85673527123197
  Cl  10.62911242487630      2.47416523279923      4.32278519837158
  C   9.24718107386386      5.74336628467620      1.64693484749859
  H   9.87260441565545      6.36295611755783      0.98579351944415
  C   7.83336311168864      5.70920655247569      1.34834383646993
  C   7.39549875873837      6.13360548367006      0.07535684513583
  H   8.14036567973930      6.41386289920500     -0.67084863168348
  C   6.05066032620875      6.18672912567876     -0.22780999613886
  H   5.71152634380686      6.50396722630718     -1.21209111523292
  C   5.11800193982122      5.81381580070845      0.75586953434928
  H   4.04861725993335      5.82645378744849      0.54624210122925
  C   5.51499808970331      5.41405558931046      2.01926854710892
  C   6.89908388595439      5.37147653812224      2.36850329527552
  C   4.55038111999360      3.71110272906926      3.34459862085139
  H   3.77037740029034      3.65484043874006      4.11265464309559
  H   5.51124173741729      3.46442322601182      3.81278719596637
  C   4.24899730904755      2.76237246541070      2.19660459500883
  H   3.30360311775841      3.02760143047581      1.70651799539425
  H   4.17020168172945      1.73454109596678      2.57307090447927
  H   5.05219253815584      2.78074051946325      1.44875408653657
  N   9.81156944038882      5.15440204191968      2.63674086760632
  O   7.26852995826109      5.06084009946498      3.58384363551718
  O   4.55588342722412      5.08740571323677      2.94152542863970
  O   7.87502282801599      2.48414090385102      2.76904967074101
  C   7.29312268444837      1.35769445732121      3.05952207397795
  C   6.89999536488608      0.50117097101109      1.97852447885182
  C   6.27837593107174     -0.70829799827902      2.22957391806085
  H   6.00000515829198     -1.35799015288416      1.40275076725149
  C   5.98795495342978     -1.11494651231634      3.54916979826555
  H   5.49808875914090     -2.07110059414623      3.72263279089815
  C   6.31051597176959     -0.28943147341352      4.59960825062234
  H   6.06679114510172     -0.57796513990650      5.62265589855235
  C   6.95602952566337      0.95279156266834      4.37668596636452
  O   7.16541773629631      1.00017811924820      0.74633736294753
  C   7.13702453210752      1.82302193201722      5.51897241576360
  H   6.71943936291794      1.45155666327715      6.46683454911282
  N   7.68329716854284      2.97899982991843      5.50693284250526
  N   9.40685308989859      5.14425564894869      5.55755819115394
  H   8.76881743515458      5.92218178832254      5.40737667161879
  C   7.69947116116107      3.81644994994245      6.68999136724163
  H   7.45460954302616      3.24815356516589      7.59958606253221
  H   6.93199161803878      4.59437289913706      6.55848304846845
  C   9.07296459597189      4.46047480209502      6.81231048088384
  H   9.10773878322449      5.14476996611864      7.67484872750378
  H   9.82762813439359      3.67837729655241      6.96426453817711
  C   10.79804468786298      5.62339653860771      5.54021130074334
  H   11.43656476918991      4.74014940559140      5.66593560735928
  H   10.97471903156690      6.28940095688913      6.40106117791690
  C   11.18663081818010      6.35575666325248      4.25860577388802
  H   10.53352654293795      7.22925436085958      4.10835863955402
  H   12.20109019366422      6.75036611444934      4.40636314221637
  C   11.18055715806220      5.50660667885200      2.98199497056814
  H   11.64401006149334      6.07550109476801      2.16161565473282
  H   11.75154792684293      4.58368506135907      3.13545937615327
  C   6.56310903758915      0.36708268017543     -0.36987748705477
  H   5.48400132067722      0.23806061596936     -0.18392677651804
  H   6.99903839593486     -0.63419216826380     -0.51898605759894
  C   6.79998908821915      1.24641610235213     -1.57926734239199
  H   6.33290978970046      0.80622823797967     -2.46800330895712
  H   6.37251667706051      2.24215630911515     -1.41556885379843
  H   7.87258838846051      1.36177859201166     -1.76972691446310 
  
55
complex06
  C   -5.51684446064732      2.83840659554700     10.70243529874035
  C   -6.77240785255575      3.39439766522761     11.11923820652594
  C   -7.20609658605013      3.24029037213273     12.42120054459179
  H   -8.14674280744966      3.67951168547801     12.74552081234769
  C   -6.44210065572058      2.52196036689423     13.36503206088443
  H   -6.79736468868010      2.41981945516395     14.38746369126334
  C   -5.24575639305280      1.96538999716619     12.97980794525499
  C   -4.75076625264441      2.11517633345822     11.65883454125712
  C   -3.53598120140751      1.45251752679109     11.21452200860236
  H   -3.24231854935548      0.53828401659158     11.74751713110238
  C   -1.79444023118133      0.96643201392028      9.68181863474340
  H   -1.60147976456252      0.13559268183682     10.37704592721796
  H   -0.87615245961639      1.55566037691697      9.57413863367263
  C   -2.22055462293465      0.40041431356621      8.32153280895594
  H   -3.17520283618045     -0.13486828917486      8.44311118602589
  H   -1.48176563987492     -0.35541556096178      8.02377324183342
  C   -2.33170588804395      1.40085370751680      7.17145568758210
  H   -1.38902495523138      1.95178360618041      7.06304723662277
  H   -2.50695812434339      0.84634511360195      6.23480021386352
  C   -3.56111271740811      3.31054537587486      6.22914695252125
  H   -3.91480157993379      2.78338320310609      5.32930139596838
  H   -2.57709341239119      3.74398095057474      6.00819213284848
  C   -4.53008803751102      4.42084750103970      6.61841931870341
  H   -4.65498731957327      5.14072524323226      5.79681278892307
  H   -5.51550115798478      3.99062179120067      6.85217375655059
  C   -4.09038500850903      6.31852745216937      7.98782140297076
  H   -4.47701288657577      6.93336380905827      7.16626041698268
  C   -3.71238392058206      7.03456472402099      9.19487569321005
  C   -3.63244472219591      8.45136283312085      9.19218619441289
  C   -3.36245912248344      9.17052219672700     10.33705974157633
  H   -3.28663075352082     10.25446859069764     10.30428661652934
  C   -3.20074878124041      8.48059081619438     11.54869565423503
  H   -3.00388415629426      9.02348751888892     12.47206081065157
  C   -3.27578361914818      7.10392334111634     11.61020883571745
  C   -3.48664104987725      6.34197679544687     10.42222463710862
  C   -4.14034484169070      5.68000038962589     13.28814786232222
  H   -5.09066393143929      6.23091133846779     13.23537053226651
  H   -3.91145372455695      5.45674536782230     14.33376697975000
  H   -4.23113375417313      4.74581287865242     12.72338101497315
  C   -8.59259954504430      4.77800776881407     10.52475105089994
  H   -9.38227256565860      4.10051884177852     10.88186757599315
  H   -8.94566300575664      5.29250385155911      9.62725089558585
  H   -8.37363085188661      5.52340500292533     11.30354218611805
  N   -2.83354496718665      1.83610180189933     10.21501396394030
  N   -3.39292355176113      2.39916584450996      7.36641494917747
  H   -4.27651246495565      1.93869836148163      7.57162277436973
  N   -4.03520261988283      5.05343424425105      7.82682228524879
  O   -5.12628812603191      3.00636999229870      9.47527984268004
  O   -3.49185759193066      5.04268520115804     10.51971726212020
  O   -7.43070474633394      4.07514138070816     10.14771947700594
  O   -3.06752143683654      6.48623163585142     12.80883515118306
  Fe  -3.23560067339929      3.68394192014495      9.22400171908355
  Br  -4.22844245604283      1.02711821187277     14.28193079509975
  Br  -3.86764401051260      9.44382180613254      7.58429019269964
  Cl  -1.03361092015772      4.12540603972356      8.72970232948465 
  
50
complex7t
  Fe  -9.02667885919629     -4.92907443270183     -2.25080694618791
  Br  -8.70012317539895    -12.28074821063281     -2.61766920570680
  Br  -4.97971245393911      1.16668468250081     -1.82294885526602
  Cl  -6.84198362638209     -5.45595864124115     -2.32843497462826
  O   -9.58075336716326     -6.48618334112404     -1.20918966815387
  O   -8.84354369539527     -3.24192820033318     -3.24168174793058
  N   -9.70003194957595     -5.99696749030251     -3.94850922175033
  N   -9.09957055510704     -3.68935992463294     -0.52391195940401
  C   -9.35773160761189     -7.72767132973933     -1.54985066347304
  C   -9.12969530444652     -8.70065425701004     -0.54587050676350
  H   -9.10329417653267     -8.36216539176991      0.48835144367153
  C   -8.92952688860242    -10.03030961921619     -0.85939666139683
  H   -8.74484495198398    -10.75615675417545     -0.06891656886633
  C   -8.96428387882008    -10.45303312884036     -2.19898783009692
  C   -9.19815900824995     -9.53599078173218     -3.20280354926144
  H   -9.23779855635347     -9.86347535609328     -4.24178832563749
  C   -9.38114280707065     -8.17062824754122     -2.90279151882312
  C   -9.68924716664838     -7.27516908848082     -4.00014577401822
  H   -9.96447275362426     -7.75887015497987     -4.94940038548166
  C   -8.41886735492743     -2.60884683298091     -0.44439773235653
  H   -8.38001714037342     -2.08376728685071      0.52246160554872
  C   -7.71579232444931     -1.97551453459849     -1.54348340540377
  C   -6.82697696062626     -0.92487723109009     -1.23927120430962
  H   -6.64900370279337     -0.66189931829334     -0.19652314822881
  C   -6.18087761329131     -0.23546477728762     -2.24489121586488
  C   -6.42347726193628     -0.56764178263558     -3.58817592098931
  H   -5.91081315462848     -0.02244610248550     -4.37920917613281
  C   -7.30952441138064     -1.57870447488604     -3.90509440670004
  H   -7.50431220095115     -1.84499342838081     -4.94237934752919
  C   -7.98162213603968     -2.31719408194629     -2.90160104147603
  C   -10.17980040485528     -5.23638438541959     -5.09190255245365
  H   -10.49974576390240     -5.93019423493619     -5.88342279695159
  H   -9.34514201683749     -4.63937160381013     -5.47603044183153
  C   -11.34199847429093     -4.30117699445766     -4.69008831205029
  H   -10.96032743059751     -3.27888213030774     -4.57985308303028
  H   -12.07449600932439     -4.27730083408024     -5.50599019727918
  C   -12.05607786496869     -4.69104343778189     -3.39640010066451
  H   -13.05829411720369     -4.23195111266455     -3.37474975737251
  H   -12.20417367339566     -5.77800717163663     -3.33771381948968
  N   -11.28908919602195     -4.28009742425716     -2.21278895348485
  H   -11.14880777823490     -3.27522682997728     -2.26258236626103
  C   -11.96084415419461     -4.62606431373978     -0.95245004984299
  H   -11.83630578036535     -5.70600154318649     -0.80068356301391
  H   -13.04196551998054     -4.42108557084852     -1.03072726291880
  C   -11.41251684520526     -3.86008850278117      0.25021031699329
  H   -11.56626947746302     -2.77982727764567      0.09790362964168
  H   -12.01642481362115     -4.13489049005146      1.12532120660416
  C   -9.93929295120001     -4.10450427501978      0.58901172676376
  H   -9.67507056089648     -3.54500109991161      1.49932889173712
  H   -9.76396812394093     -5.17149424800475      0.76681839752187 
  
 
50
complex07c
  Fe  1.10184622771582      4.45322763968650      8.38216588799702
  Br  5.62696332383788     -1.01165922327541     10.13168762004234
  Br  2.81919926697665      1.97303706811984     14.93844809139191
  Cl  1.43245061895293      6.15372022648356      6.86923230305124
  O   2.88239325167975      4.23169563343618      9.02091325693443
  O   0.38986494940787      2.93073492656601      9.50669691917027
  N   1.50814514747510      2.89143917370062      6.97790828701364
  N   -1.10082343641392      4.57186249844325      7.80932150072371
  H   -1.45562048995809      3.92416807363734      8.50953378452077
  N   0.48694509139379      5.59060659468687     10.07664428876806
  C   3.48957075548522      3.08924790063708      9.21565233936901
  C   4.40124806842826      2.95791007911162     10.28939171952742
  H   4.56743534316087      3.82943055176674     10.91955010484250
  C   5.02474260589025      1.75582102670067     10.56083442242290
  H   5.69694177802968      1.66904851340277     11.41304595595727
  C   4.78357825795777      0.63922115373772      9.74370037215100
  C   3.93330342605315      0.74565004870029      8.66084919514064
  H   3.75720718487097     -0.11840578026772      8.01986210025142
  C   3.26600281070269      1.95592671342113      8.38688628281988
  C   2.37041624020942      1.98672530178282      7.24345352861904
  H   2.45508774746406      1.13191420259549      6.55540259170192
  C   0.68799267783261      2.75562673927077      5.78674514196016
  H   0.97128244369769      1.84318502253718      5.24029212846953
  H   0.89721096821436      3.61576928597001      5.13549185912121
  C   -0.80236789872921      2.71184503850386      6.12848584386822
  H   -1.33288902486392      2.32027762095118      5.25039996031106
  H   -0.97119006583581      1.99147369312332      6.94216637523808
  C   -1.42754992287480      4.06027431440481      6.46731655990340
  H   -1.07892054372962      4.81390383935813      5.74831068749284
  H   -2.52265227000798      3.99364776157383      6.35976787494829
  C   -1.73316108360742      5.89594360353870      7.98289018488459
  H   -2.79671663738981      5.82454512202931      7.70091993873064
  H   -1.24737608799212      6.56904933621126      7.26536703891717
  C   -1.64748970688909      6.50028654469033      9.38131145998712
  H   -2.13288693040435      5.83861366023720     10.11481018378602
  H   -2.23706418288290      7.42676271519436      9.36329212219367
  C   -0.23754819072051      6.83298201647957      9.87451840377382
  H   0.29625426154094      7.43617987611820      9.13013401817383
  H   -0.29716378340355      7.40393806428926     10.81369436105355
  C   0.70338307607434      5.16907782021059     11.26580362287079
  H   0.50192684301503      5.84836935982442     12.10839003672858
  C   1.12388552705493      3.82365576289008     11.60402738548431
  C   1.67339148314030      3.57555422018788     12.87749836566705
  H   1.85045927930531      4.40983494452136     13.55647622526585
  C   2.00704405199207      2.29132772079043     13.25724939493054
  C   1.73976362401078      1.21140803234921     12.39743231213012
  H   1.99583483384435      0.19887300882462     12.70571475549266
  C   1.16517120420605      1.43423901877814     11.16234330716911
  H   0.96499940892594      0.60727730512152     10.48322246332302
  C   0.87270647715631      2.74500622894707     10.70632343570838  

58
complex08
  Fe  0.34000702271042      4.06258702542691      1.48452166726425
  Br  4.42966305763423     -0.22737321387817      2.17812733566850
  Br  3.84138678853598      7.82120225199376     -1.26708892416290
  Cl  -1.07314490603099      4.68035860526433      3.18358119041094
  O   1.19635641763620      3.37915645980719     -0.21655555444077
  O   2.01631518390490      4.48490884815861      2.27680007998080
  O   3.12271220815964      1.81445264129603     -1.07740059961791
  O   4.25333324255508      5.82052153226326      2.13563944418587
  N   0.26601656259052      5.83942905538983      0.31531929554495
  N   -1.51046982379466      3.46579493850844      0.31050355550053
  H   -1.04472958774276      3.27862002923108     -0.57489396087234
  N   0.67620155685675      2.07783795086201      2.18710795082994
  C   2.26346360878234      3.96159831220291     -0.67478966139795
  C   3.34785099142488      3.14976860683272     -1.15247256874346
  C   4.51231497296066      3.73855438178444     -1.60218996313095
  H   5.34881090822861      3.12618100068703     -1.93027025029160
  C   4.65634757658587      5.14198646133372     -1.62732239474000
  H   5.58474988746711      5.58757558981175     -1.97687399769195
  C   3.61225939188251      5.93414255566430     -1.21293772805550
  C   2.40279511240463      5.37545328346714     -0.72795647221236
  C   1.24789472971216      6.20022346217638     -0.42201897933784
  H   1.19421855590975      7.17609993384872     -0.92329443433227
  C   -0.96772577722094      6.60677211823187      0.28623986371844
  H   -0.80198887955082      7.58740156214180     -0.18474239684815
  H   -1.30635736782405      6.76544062722445      1.31742238151781
  C   -2.01753998536985      5.82445595578409     -0.50655678088727
  H   -2.89675077489155      6.46819314845935     -0.64504504708403
  H   -1.62146753339315      5.62064213642894     -1.51305461062110
  C   -2.51594481604105      4.53433899962384      0.13831992465139
  H   -2.90877988266032      4.75451310226241      1.13899299088694
  H   -3.35245242653261      4.14607620403423     -0.46598048924344
  C   -2.18771507235510      2.24086293114641      0.76992423740160
  H   -2.94566200057069      1.94335288899419      0.02682823665720
  H   -2.72647680062697      2.50372189151650      1.69050455091732
  C   -1.25997991807078      1.06308930369309      1.04608803883105
  H   -0.57646203039611      0.90165685413945      0.19981561737440
  H   -1.88872845628134      0.16572446359996      1.11787777417556
  C   -0.44796644371806      1.16858980396668      2.33820834966383
  H   -1.08282420797278      1.55139466045515      3.14962570049393
  H   -0.08658862133045      0.17232869303375      2.63407368492221
  C   1.85859293449623      1.61840205201066      2.34856077444881
  H   1.96472476791646      0.55631563394553      2.59895520589102
  C   3.10396887203000      2.35976916609767      2.23259575902550
  C   4.34750661589099      1.67598073185790      2.15727232676336
  C   5.53868996183751      2.35412347781926      2.04677678865366
  H   6.47811846907190      1.81088254439321      1.97598382580058
  C   5.53904870420869      3.76290810590272      2.03753822121609
  H   6.48984924211763      4.28166598869150      1.94316529948053
  C   3.10690359457412      3.77764688194192      2.21882491445192
  C   4.19342424871571      0.95692019534382     -1.40802513216924
  H   3.83777492641350     -0.06075250081013     -1.22870364219816
  H   4.48442446519875      1.05998485800210     -2.46390355674226
  H   5.06691593239162      1.14468068611427     -0.76685240167288
  C   5.43936060656328      6.56637455073177      1.97142353732806
  H   5.14266892877175      7.61785907683856      1.97973159835515
  H   6.14942548504178      6.38328898282127      2.79134013888931
  H   5.92241588119874      6.34001710264701      1.00925993729187
  C   4.35912589999411      4.47257440878237      2.13644034830098 
  
65
complex09
  Fe  0.54255115082557      5.34179354754038      3.81690281741450
  Cl  -1.02206430104220      6.24674746330269      2.38189409553010
  N   2.14457623044135      5.54763869810237      2.46146563053268
  N   0.89590075020915      7.53240807253710      4.66436061749850
  N   -0.70860697840865      5.08901897260684      5.49000631008992
  O   0.37409985267327      3.54225526037127      3.15497704471025
  O   1.93877605738427      4.76302625548804      5.12731107825852
  C   1.37870360799329      2.73346384755918      2.98841276787168
  C   1.14664297172932      1.33305678130841      3.21199417244828
  H   0.13783766932710      1.03941490910607      3.49593222055056
  C   2.15898932698187      0.43198180929950      3.11235690795051
  H   1.97001838890376     -0.62391343572195      3.30950436156281
  C   3.49207516552401      0.83705833691778      2.77691818965283
  C   4.54681868528443     -0.10533257015323      2.71961456397164
  H   4.31932144631508     -1.15352716665087      2.91735620185594
  C   5.83515980426933      0.28290373283866      2.42476866966415
  H   6.63940768175878     -0.45028865215520      2.38364758402727
  C   6.10361357597205      1.64634596152549      2.18801896073268
  H   7.12242903542219      1.96889106152102      1.97444054742852
  C   5.09200993031598      2.58267369984973      2.23790216679983
  H   5.34814341161171      3.62952761327773      2.08508785413049
  C   3.74916282333959      2.21049325720582      2.51565001642813
  C   2.66348884096938      3.16422758138212      2.59374436779162
  C   2.87555652635325      4.53024078433282      2.17507128032418
  H   3.72777480631200      4.70449774737229      1.50435527526395
  C   2.44118610570034      6.82604041811559      1.83918663995086
  H   1.58830366949886      7.09160293795713      1.19875759302106
  H   3.32763629240443      6.73057238563823      1.19310437270509
  C   2.67322291013779      7.93036028316042      2.86785782739014
  H   3.07921645110759      8.79870370500077      2.33154628355534
  H   3.45606097372427      7.61756057952273      3.57176297074588
  C   1.42516357838869      8.41658977667493      3.59952363125568
  H   1.63280292198575      9.40559849171460      4.04644517155074
  H   0.62002559591529      8.55229676531627      2.86728640136472
  C   -0.39087685986822      8.13518840249425      5.10037097012203
  H   -1.01318183214765      8.23317145536772      4.20385133729216
  H   -0.18035782168186      9.15421578318228      5.47235382606851
  C   -1.18759467947816      7.39094901936898      6.16963878859452
  H   -0.59744852936407      7.25606544200617      7.08664097015536
  H   -2.02262001758406      8.05077103665340      6.44266547376568
  C   -1.77291854146665      6.04542718571491      5.74177295734973
  H   -2.44587785624267      5.66941348762222      6.52769580014519
  H   -2.35308116685958      6.16691762443938      4.81816186020850
  C   -0.55514640655554      4.08743697226540      6.28374917751011
  H   -1.32436593452845      3.93220677019673      7.05352417050650
  C   0.57882862922797      3.19975889255120      6.30598764856655
  C   0.49653219864087      1.91009346999805      6.95361183787558
  C   -0.72804996113795      1.34290705122751      7.39326550686145
  H   -1.66286026908539      1.87891703186573      7.23696368313221
  C   -0.77006044396060      0.09844728505807      7.98737957722406
  H   -1.72689194407219     -0.30908709926691      8.31261617274752
  C   0.40798560062137     -0.65546520664005      8.16116299812353
  H   0.36555295555031     -1.63961233589760      8.62525986737599
  C   1.60886444739988     -0.13730054598189      7.72699541452039
  H   2.52986410005150     -0.71019408897469      7.84155186205214
  C   1.67830514431208      1.13931775178251      7.12168260104266
  C   2.92655286088658      1.67145200770025      6.65682864076142
  H   3.82932015351127      1.07506321671056      6.79498782640894
  C   2.99805923190850      2.87653517043951      6.03298121545356
  H   3.93590773237068      3.26956052018575      5.64362201855918
  C   1.81392229742006      3.65986496678326      5.79662157562838
  C   1.83618682668827      7.49840798162060      5.79363032523055
  H   1.45378200467541      6.84954559847028      6.58357605211235
  H   2.78984989492266      7.07008021365026      5.48143451208531
  H   1.99646622651666      8.51391502754137      6.19404473849078 
  
61
complex10
  Fe  5.24183373164316     11.10292232210974      0.34567886290593
  Cl  5.85878307292883     11.26227340661912     -1.87211974629790
  Br  6.82687638827846      6.61356876278210      3.82101008222003
  Br  -0.41970250542126     11.14857301751996      1.74077390130863
  C   8.25575738053355     10.31934297427785      0.61343715764970
  H   8.36866750130454     10.32215109109076     -0.47995468992695
  H   8.97011286163645      9.58997550566709      1.02394343623773
  C   8.56660411605478     11.70892385743905      1.16336724771609
  H   9.64976606556104     11.86120595392357      1.06343933876044
  H   8.35781425127143     11.73420420868235      2.24095227498195
  C   7.89609533679611     12.86954087587563      0.43225702615574
  H   8.43645210673011     13.80311573526116      0.66981158108279
  H   7.98926787394915     12.70655854035891     -0.64821386416769
  C   6.00783807695310     14.15041831365744     -0.22423530672547
  H   6.26188837338180     13.80871021657749     -1.23324044088063
  H   6.60579626193516     15.05656667289096     -0.01994554684504
  C   4.53014700168124     14.53919560037099     -0.19724705685632
  H   4.22853831672873     14.88756809818211      0.80011962645938
  H   4.43369191922644     15.40960673685931     -0.86060324203522
  C   3.54183609893607     13.47492554877841     -0.67850296662533
  H   2.53455294748106     13.91212796552960     -0.75302146133755
  H   3.83556880044473     13.10581201709605     -1.66863187217465
  C   6.71309312509772      8.79007982450344      1.52176100492544
  H   7.59893029938184      8.23684829363240      1.85719259633197
  C   5.43492559473405      8.15269302347806      1.79494839000242
  C   5.33031110330728      7.11058907360437      2.75418115805706
  C   4.14625495611840      6.44646364485059      2.97385051179030
  H   4.08415383631199      5.66189302631226      3.72445395263963
  C   3.00762710054266      6.78434305914831      2.21423670632652
  H   2.07905451426660      6.25107746165224      2.40362814076273
  C   3.06223106361776      7.78274117871750      1.26244007171507
  C   4.28229019013899      8.50569288529661      1.04700108562436
  C   2.50439354372511     12.12534101450331      0.96411437547938
  H   1.59493032662860     12.70773544164972      0.76656005018946
  C   2.44996335069251     11.21426986166341      2.09177387223606
  C   1.21504884575970     10.77589379216752      2.63806325383474
  C   1.16082543894955     10.04661022537759      3.80149217531594
  H   0.20762574944961      9.69971380776630      4.19361905564893
  C   2.35555436899160      9.75909679113179      4.49646393787253
  H   2.29308877148028      9.18865448460167      5.42011115570652
  C   3.57809670926349     10.17106264950680      4.00863057109657
  C   3.65821114667824     10.87264753307369      2.75727456676917
  C   4.78359259874772      9.18675288285671      5.78615376127195
  H   5.83004848605241      9.10093985620502      6.08948117499443
  H   4.21328110400424      9.68176083096696      6.58613118811781
  H   4.37829230567900      8.17815965425186      5.61696971367524
  C   6.29011077132520     13.54774160770259      2.10145283707698
  H   5.23447160883213     13.72279704274581      2.31521881526988
  H   6.61795830817737     12.77682355096455      2.80043669990418
  H   6.86104268053058     14.47611584239029      2.27096454390520
  N   6.89590571580400      9.89631772761918      0.90506642907659
  N   6.45715062992705     13.08784974538137      0.71477198668919
  N   3.53959239361393     12.35209677744082      0.24442763565984
  O   4.27936306736217      9.46348439417536      0.16782433264912
  O   4.82853493277344     11.17510894982626      2.29115517908909
  O   4.77752310362364      9.94613390533134      4.59789997219153
  O   2.02791318379250      8.19634879176184      0.49581699040261
  C   0.76356049367978      7.62275295725040      0.74266138190126
  H   0.06476197207838      8.12238435607997      0.06732464976562
  H   0.76087584735405      6.54271001526943      0.53426666467134
  H   0.44376578347164      7.79744461759281      1.78063106975759 
  
21
ferrocenium
  Fe  0.00184325305791      0.00300729687966      0.00784384674417
  C   1.58326818328574     -0.01978151128269     -1.29891519062571
  C   1.89191392715183      0.78904514516676     -0.16329716458746
  C   1.80109043748409     -0.03213391087448      1.00067647287188
  C   1.43727792863759     -1.34878980699945      0.58513124494150
  C   1.30285300480694     -1.34142500025313     -0.83626436435509
  C   -1.31777733391472      1.57220092551841      0.13956508282746
  C   -1.60576273557862      0.77511870598094     -1.00933456901175
  C   -1.42326053970125      0.73801989133215      1.29326788426280
  C   -1.77622143518655     -0.57485821966720      0.85753866890740
  C   -1.88844164085653     -0.55233172020987     -0.56583179858857
  H   1.00828877942968     -2.18446934619719     -1.45446127613116
  H   1.54039592542376      0.31808804699621     -2.33027998105707
  H   2.12420374303428      1.84999956822404     -0.17898454017660
  H   1.95075916117390      0.29514774658489      2.02555222422429
  H   1.26283909368717     -2.19845716149346      1.23881533687228
  H   -2.11898618214415     -1.40217247737042     -1.20166085172910
  H   -1.58368199882703      1.11208989615321     -2.04168080508515
  H   -1.90655168483103     -1.44524326269214      1.49407589981997
  H   -1.23759702880068      1.04158363703589      2.31950464582930
  H   -1.03921238479621      2.62198011086383      0.13433760347834 
  
  