223
Fe-L1-LS
  Fe  7.09739885365852      8.19311353735061      6.51008325376549
  N   7.14526513447783     10.09122271473099      6.53210261746203
  N   8.60187973587597      8.43909609804307      7.72528076214913
  N   7.03650373324635      6.29662964838437      6.47219358674396
  N   5.60679957720010      8.54566665285625      5.30063624889217
  N   4.75072353652939      6.43682495192441      9.29149166887450
  N   8.28443799848977      7.87995273985868      4.98167756155167
  N   9.42626548770547      6.40377894384263      3.73942307531989
  N   5.91460601572963      7.89096144588178      8.04478800289887
  N   4.45156299015577     10.02706183182612      4.08433000115451
  N   9.79576605614508      9.82801897049564      9.00829124186628
  C   9.40803008180944      7.66677358303509      8.53222915867002
  C   6.25595290406157     10.78393295759821      5.77199992344114
  C   8.86336787549287      9.72346634058676      8.01552289044861
  C   10.16099588678376      8.53850266861912      9.35849513660567
  C   5.27596571397234      8.60841783814825      9.03399977306757
  C   4.52719213278438      7.69823689583113      9.82446024650938
  C   4.01694108641381      8.76664750044032      3.70864769098579
  C   5.40308772572436      9.84917499399382      5.04959568053985
  C   9.04233666294874      8.59515103909282      4.07843494148037
  C   4.74765538313251      7.83620869938615      4.48953753688487
  C   9.77763078899847      7.67063715847459      3.29224872623734
  C   5.59370919966460      6.60327799449643      8.22891876143780
  C   7.77335002315239      5.63006379251432      5.54892302487749
  C   1.32477306339156      5.86379701123788      6.86447826520081
  C   8.52249119842501      6.58286775239210      4.74873523909002
  C   2.57902426203701     11.81845444372611      5.78883913748364
  H   3.54965274011050     11.86092596134105      6.28452347489909
  C   2.83878695048023      3.71503603932173      7.88795716344548
  H   3.41549993387556      2.89007738189557      8.31060641896405
  C   11.10045007955141      4.88775085908461      4.68709083439275
  C   1.99263045561136      3.49160358289103      6.79406814162719
  C   8.07866279958469     10.71862579733036      7.29662897013027
  C   2.19962467086471      6.05056220604921      7.94659623972029
  H   2.29269740211532      7.04007382155158      8.39992799507474
  C   11.79329221852169     11.28029605285282      8.86695922497732
  C   5.28206704277207      9.97951034808934      9.34234568235940
  H   5.85157372971008     10.69172972545304      8.74829926204377
  C   3.05019603881694      8.36570063695742      2.77738715147447
  H   2.48095903291559      9.08248384708928      2.18701764425165
  C   6.23172379885148      5.64185976918682      7.34687556255078
  C   2.95616583968602      4.99175789275509      8.45362086700584
  C   10.65973192621231      8.08734384546146      2.28644912444835
  H   11.23481438886100      7.37997084647003      1.68796622524787
  C   8.16056307097803     12.11727553959486      7.29924694468647
  H   8.92124686318744     12.63967479268580      7.87407957334860
  C   3.75322507606371      8.12078795423770     10.91328229875718
  H   3.16563107916425      7.42523653333487     11.51343952071834
  C   2.51664248768187     11.52681710271576      4.42150916512679
  C   4.50045910177668      6.45745711101969      4.36676191395139
  H   5.02322686272804      5.72485931332521      4.97679545864014
  C   1.25171606592387      4.58237529121007      6.30248290642940
  H   0.59066356545411      4.41768015863599      5.45186549397510
  C   6.27942352374907     12.18518997659224      5.76659013157033
  H   5.56451675842638     12.76171760103777      5.18502761480641
  C   9.16251300108316      9.97700100349999      3.85105068854996
  H   8.60231056287678     10.70040023967821      4.44057620667076
  C   11.85198672413878     11.58219314689494      7.49854015176958
  H   10.92962717169417     11.62000069741845      6.91640554510593
  C   2.83099448089778      6.99704502191547      2.65742970306625
  H   2.08554178510875      6.63819131306414      1.94586166906206
  C   4.53518301321902     10.39355927605610     10.43917577744240
  H   4.52179497109238     11.45004303856412     10.70999389592030
  C   1.27588795042658     11.45657352330327      3.77734759662553
  H   1.24431546483321     11.24223038100236      2.70814690942474
  C   12.65318634992536      4.42239570607845      6.94625736138845
  H   13.25834321006244      4.24251058888036      7.83172203084550
  C   11.08044202628992      8.06471560837550     10.30339568526113
  H   11.67001306442332      8.73599057665201     10.92649344155124
  C   11.95448102310853      5.88561023610376      5.17322725580929
  H   11.99916738452695      6.84809092826668      4.65816965737296
  C   6.13702917103926      4.24640007133469      7.31159785613551
  H   5.49268391235844      3.71237003452920      8.00204946659013
  C   0.08486657149817     11.67005607223015      4.48699970286220
  C   9.58530917982466      6.27485729533331      8.61705841685318
  H   9.04716368989233      5.58852248996700      7.96683600347379
  C   3.78759620113014     11.26452739926669      3.64240931907177
  H   3.57216473677231     11.14561486899158      2.57296557634134
  H   4.51008421494594     12.08355427921559      3.73010590528079
  C   10.76222131411319      9.45842766683427      2.07147416255094
  H   11.43038945035026      9.82602741251259      1.29094825429356
  C   10.46247861894758     11.02522724345380      9.54062874758492
  H   10.59969757739848     10.86188911024684     10.61735792226676
  H   9.76959327697385     11.86785874013648      9.43500331164450
  C   7.24652947234242     12.84347044617252      6.53061952317722
  H   7.28898832371930     13.93338668001362      6.52647490264700
  C   11.80907446188102      3.40102990426761      6.48602317923694
  C   3.53760949093215      6.05929696536525      3.44738434838041
  H   3.31327319743247      4.99749510701995      3.33835984017997
  C   10.02148670106484     10.38766119581757      2.83831234280674
  H   10.13638087577623     11.45260386518170      2.63223307710338
  C   12.75210976724345      5.66850995806274      6.30338193337587
  C   10.50085676041183      5.80491354174682      9.55084678777114
  H   10.67177453847223      4.73093043386732      9.63496141051494
  C   1.41304237082006     12.05587192222805      6.53094318431812
  C   3.77762923616436      9.48043616022564     11.20867604790547
  H   3.19787923885959      9.85143990431677     12.05545913031842
  C   7.69772341380185      4.23603232846999      5.45641475102815
  H   8.26296386743598      3.69477244715766      4.70413632970333
  C   13.69376757148432      6.78100494285482      6.78486921653108
  C   11.22886557309717      6.68363729454773     10.38785586557960
  H   11.93639305662069      6.26795098670165     11.10718640966985
  C   1.86909957974335      2.12147341096804      6.11336093116741
  C   0.48521992148560      7.04524847455394      6.35969408295294
  C   -0.53674659675473      7.43156886400104      7.45127446097141
  H   -1.21686495191577      6.59424622970400      7.66972249384060
  H   -1.14088191681233      8.29012433857473      7.11670583483010
  H   -0.03359774250901      7.71521404159526      8.38875149108354
  C   11.04075886867887      3.65203124423051      5.33614079106419
  H   10.39316183470378      2.86713134237948      4.93703560939054
  C   12.97050795913657     11.20619304874608      9.61248640324881
  H   12.91146858736813     10.98402849393750     10.68124857299866
  C   10.22007974751761      5.18640298354572      3.49049753399580
  H   10.81004906377068      5.38398709789826      2.58640209678579
  H   9.54727932494400      4.35235278815987      3.25323763906529
  C   6.87171409065222      3.54900176929206      6.34936139846576
  H   6.79876261124355      2.46213325547368      6.29574434604188
  C   -1.29767091229638     11.61140849708103      3.82282216968048
  C   13.07700232602537     11.83406685582767      6.86899801110227
  C   1.46696569598003     12.35926533812870      8.03585234477242
  C   13.14796417298963     12.16381608894702      5.36961430315307
  C   0.18587762379698     11.96635284599751      5.85634522597256
  H   -0.73306792312119     12.14078567825793      6.41651212937869
  C   3.93307189153103      5.24889695523392      9.58375053781480
  H   3.41975615079599      5.45455332774249     10.53211681829382
  H   4.59141852406250      4.38780102130376      9.76196547054256
  C   14.22352310600655     11.42472783092416      9.01372182054486
  C   1.29934159027003     11.02881444112173      8.80268478630897
  H   0.34945394947747     10.53999450498734      8.53775871945246
  H   1.30377730907793     11.20740188926978      9.88999486507745
  H   2.11914972425705     10.33322684841375      8.56660218969497
  C   14.24535317201874     11.73802381097682      7.64819703786838
  H   15.20557401338008     11.92130566389869      7.17137075888142
  C   1.40884853792542      8.24602093322367      6.07532881090983
  H   1.94520197720537      8.57617963647131      6.97638174751270
  H   0.82716081673069      9.10430904901790      5.70705401172647
  H   2.15331287909188      7.98233848949553      5.31350802972310
  C   14.72148159264819      7.08657509710304      5.67376741991222
  H   15.32426393637853      6.19640993395741      5.43770415522601
  H   15.40318638830623      7.88788181147017      6.00098612038173
  H   14.22908341767799      7.42066481217386      4.74749031170084
  C   11.69569600247932      2.04098182541069      7.18965613448550
  C   14.39430861406923     13.00629576238360      5.03769677531342
  H   14.43401825307738     13.92199365868089      5.64760529379681
  H   14.37015935789957     13.30122560806159      3.97753787695365
  H   15.32708059646540     12.44501462516431      5.19564929068748
  C   11.90444123569148     12.95754792214546      4.92307810214315
  H   10.97888199489099     12.37064126670311      5.02789106840743
  H   11.99955828731080     13.23137037171152      3.86078837435705
  H   11.79553192520156     13.88550752926364      5.50597097185730
  C   -2.18214351997669     10.58791626962907      4.56686994861286
  H   -1.73884188689783      9.58109975739529      4.52072645173871
  H   -3.18038974785545     10.54368778147335      4.10486478613344
  H   -2.31611181631394     10.85303228734836      5.62648272443161
  C   13.21523754291049     10.83728862321448      4.58196901090901
  H   14.09007776683412     10.24383408093711      4.88748147689631
  H   13.29435346588912     11.03595641836540      3.50089750742814
  H   12.31364185578981     10.23026650332954      4.75379988802067
  C   12.86512280673023      8.04659219517788      7.08256704064322
  H   12.31274870506925      8.39184081045700      6.19683387859947
  H   13.51625822165413      8.87089987283014      7.41157630711956
  H   12.13794043342043      7.84694238432779      7.87956272640840
  C   2.81082441405286     13.00309307896013      8.42534265344071
  H   3.65871535245649     12.32055847595147      8.26195651249303
  H   2.80138156996507     13.26275739214822      9.49514823696931
  H   2.99059726342550     13.92657642100361      7.85268003294785
  C   -1.21023216725686     11.19309244730705      2.34668611924327
  H   -0.63083014280913     11.91476264821223      1.74983165662544
  H   -2.22116802916659     11.14581757395940      1.91539272512375
  H   -0.75259890819757     10.19676341599992      2.23352371912822
  C   14.45256337295571      6.38568096027155      8.06054513538862
  H   13.76235681133000      6.17277925432980      8.89150219797917
  H   15.10367139159715      7.21590802349228      8.37269811141348
  H   15.09154876421077      5.50365472782115      7.90125170924851
  C   -0.27355766313119      6.69943069470647      5.06935748353134
  H   0.41649141267082      6.40079042989333      4.26519835859866
  H   -0.83081011341307      7.58192998049442      4.72210000461106
  H   -1.00218622613036      5.88931893108017      5.22495723024305
  C   0.39896280149629      1.65255707518303      6.17044130314905
  H   0.05995080614425      1.55514052282053      7.21300524167975
  H   0.29293645600499      0.67231453353714      5.67998973210130
  H   -0.27220574637268      2.35891837526739      5.65915495868328
  C   0.33956889019444     13.32683067903459      8.44680361894072
  H   0.37355804385098     14.25365312214383      7.85365664763067
  H   0.44739260078472     13.59394023198611      9.50926518687389
  H   -0.65691091616587     12.87721021355975      8.32632478560780
  C   -1.94739681296175     13.01069881381162      3.90408770513482
  H   -2.07025317846059     13.33904330299342      4.94739875071597
  H   -2.94367465533290     12.99417178370956      3.43521453927870
  H   -1.33236812544968     13.75936851149849      3.38132300870741
  C   2.74834020667449      1.05790788745988      6.78994593330111
  H   3.81734560173956      1.32541934520491      6.74813526433808
  H   2.62880609169558      0.09399329635357      6.27321660631944
  H   2.46832529402737      0.90679781411239      7.84400287368586
  C   2.31306771521712      2.25548984898711      4.63994274495163
  H   1.68903935383751      2.97887463020875      4.09318436417053
  H   2.23059113603435      1.28512557013959      4.12596799602803
  H   3.36213259833226      2.58929242293941      4.57747894134296
  C   12.56280048251470      1.96975204159736      8.45642836333467
  H   13.63098490721066      2.10110440585758      8.22674051588779
  H   12.44389674124822      0.98447006626492      8.93141730050278
  H   12.27244015880756      2.73394540364554      9.19513961413023
  C   10.22360297976074      1.80216599986284      7.59220301777864
  H   9.86259275147099      2.59965182801712      8.26215042986111
  H   10.12275125121169      0.83989505895162      8.11818581328303
  H   9.56278953316813      1.77211919140183      6.71172171302519
  C   15.49817044462824     11.32796397622713      9.86304695750573
  C   15.58050369831809      9.91982943934209     10.49182597295466
  H   14.71415484713696      9.70813486291772     11.13795626244186
  H   16.48720648843601      9.83255788806505     11.11036162990652
  H   15.62105217832366      9.14433103111616      9.71098666864136
  C   12.14998417947234      0.92897058334452      6.21917438856860
  H   11.53224291721665      0.90718593915022      5.30800596028916
  H   12.07028513778801     -0.05659292659107      6.70417472501679
  H   13.19694923713979      1.08001548365879      5.91562511234157
  C   16.76766610429586     11.56356946851808      9.02994227777339
  H   16.86904264016234     10.82146048812854      8.22222214711499
  H   17.65380626773413     11.47575721743612      9.67610417578804
  H   16.78160896800735     12.56950352116704      8.58275019354473
  C   15.43727297277429     12.39243162692415     10.98064136124379
  H   15.36698281942066     13.40460543647287     10.55352643105219
  H   16.34532166714680     12.34285378231332     11.60158726169806
  H   14.57004929875548     12.24029420477124     11.64180784088519 

223
Fe-L1-HS
  Fe  7.35627099658840      7.82219974690211      6.21657157470920
  N   7.24477038568887      9.92735397236869      6.49757338007680
  N   8.86130999672603      8.25862709465442      7.62563439804941
  N   7.49738961372085      5.70361403950626      5.92332505400082
  N   5.79477691255534      8.46036130257170      4.95926696280298
  N   4.73779642283494      5.24372495135696      8.25076858216535
  N   8.71321077370173      7.56200178272401      4.55522362838181
  N   10.16763173231097      6.23947609145827      3.48119112493751
  N   6.06797447756762      6.97613352038257      7.73968701634916
  N   4.59606421455768     10.06358070999490      3.97031602045457
  N   9.82117575681372      9.65280170667290      9.08191178426558
  C   9.72665185306777      7.51923920818296      8.40088645022516
  C   6.36247791207445     10.64732202222785      5.76744696474440
  C   8.94096459468756      9.52777762421403      8.04075940765267
  C   10.33945703897801      8.38934334722851      9.33228613978141
  C   5.12446271665262      7.41695092255225      8.64267575023302
  C   4.27835658597536      6.33439250424805      8.98319236191273
  C   4.17353368849610      8.85558488011046      3.43362507937740
  C   5.56483713532547      9.77676140510419      4.89500626913849
  C   9.47406764911246      8.35648469419002      3.73067850341490
  C   4.94494374621538      7.85261880738739      4.06450111297529
  C   10.40402519997474      7.53749758665750      3.04525282112216
  C   5.82525239387871      5.67792496691903      7.54430248608589
  C   8.46547096248633      5.22743676928977      5.11933460705503
  C   0.88462448760321      5.80863104942614      6.62983517918437
  C   9.14067853969430      6.30829869975089      4.38640260929104
  C   2.73299515436793     11.70667295868012      5.82470294757215
  H   3.69898330972502     11.67056817932831      6.32697317424158
  C   1.50620734026498      3.44814535135520      8.04035399897620
  H   1.76324345367991      2.55813423591126      8.61719714156097
  C   11.98879534749463      4.95693738553559      4.50787116195278
  C   0.16752756460438      3.70926295430618      7.70757769661748
  C   8.08186099014862     10.51916560655366      7.37923455594239
  C   2.21455957380226      5.48222870351573      6.92518319719612
  H   3.01506268810198      6.16010817791901      6.62910350648566
  C   11.64821418409489     11.30744950595741      9.06321546732016
  C   4.92629314786846      8.68775259424608      9.20729019814886
  H   5.58061121344843      9.52208548780456      8.95363563538724
  C   3.19062267587502      8.55146200895583      2.48349880553129
  H   2.57895666222697      9.31857263468763      2.01014790648653
  C   6.75380386594553      4.90639303972776      6.70806510295352
  C   2.52367584003678      4.32380137874450      7.64622895294239
  C   11.33797380128696      8.06602736745530      2.14343410612931
  H   12.06629751159221      7.44390794125383      1.62197610230489
  C   8.06125943417122     11.91006464437094      7.55620129061766
  H   8.73837223388013     12.41121192024555      8.24229271135416
  C   3.20073656271635      6.47649416292689      9.86713967219219
  H   2.53343926887658      5.64844098741246     10.10391509526153
  C   2.67197454426959     11.55251642447758      4.43419243892329
  C   4.75474795220681      6.49632398449338      3.75413870466692
  H   5.34648378323665      5.72007678709666      4.23847418617729
  C   -0.11107075381665      4.89707218578706      7.01271084050420
  H   -1.15155532507980      5.13041599423534      6.77838277003818
  C   6.29529262293188     12.04133675578279      5.90504496776007
  H   5.58776389508515     12.64018379859657      5.33829215454090
  C   9.43989979295094      9.74355289117182      3.51106086177117
  H   8.72164734336616     10.37586661025048      4.03270201001213
  C   11.64345218388748     11.70932711755743      7.71812326130495
  H   10.70690691059771     11.70892955606277      7.16127848485493
  C   3.01140036282814      7.20307865372059      2.18648837949050
  H   2.25252695166299      6.91668582419588      1.45655971773399
  C   3.86972598965154      8.82688969534876     10.10000071475755
  H   3.68258912615593      9.79517785955087     10.56595158290260
  C   1.43501488144123     11.58424400699856      3.78214856161305
  H   1.40491851748504     11.47928253755453      2.69664814056697
  C   13.52789942126114      4.68903141266393      6.80824961134604
  H   14.12655658585525      4.58544654389982      7.71024808838325
  C   11.28611674818839      7.94121898967455     10.26225823159140
  H   11.77150065337442      8.61182297989844     10.97022108855089
  C   12.63867062052046      6.07005338596219      5.05508516004250
  H   12.53153579992288      7.04349951898254      4.57189856555093
  C   6.97772705793079      3.52149620965971      6.73078537735447
  H   6.43164994792423      2.86621338590955      7.40695236316332
  C   0.24360116007686     11.76530597691394      4.50356148793132
  C   10.06391180751573      6.15631445428082      8.36422417328967
  H   9.62029027419563      5.47905757774570      7.63607199832047
  C   3.93986600398906     11.33903360888031      3.63669770701032
  H   3.71902375303002     11.30550062246448      2.56224762032332
  H   4.66939620938419     12.14372508163692      3.78021539126426
  C   11.29156982732935      9.44178700673360      1.93670576229782
  H   11.99551187487112      9.89758273095329      1.23833194810291
  C   10.36389841380856     10.85904665963319      9.72796355495348
  H   10.54084773819899     10.60322654262506     10.78029506863406
  H   9.58618544609864     11.63062253721729      9.72031890549843
  C   7.15703373355092     12.66584949058901      6.80787513440905
  H   7.12456034788860     13.74948567635794      6.92854932788445
  C   12.89019572151714      3.55312111241643      6.28697101386960
  C   3.77812136939872      6.19105973867789      2.81237296271620
  H   3.59184647595161      5.14878266389834      2.54797608210212
  C   10.35511964730071     10.26683195045487      2.60532140317433
  H   10.36087211122574     11.33884915139811      2.40389691788456
  C   13.42761903473081      5.95522358787580      6.20570425247729
  C   11.00699467603882      5.70941151043746      9.28275885774966
  H   11.30462275285612      4.66009300884492      9.27541953355709
  C   1.57040079886798     11.90209601652393      6.57969445272980
  C   3.02001309250638      7.74035931189810     10.42096277480417
  H   2.19885087945880      7.90115546811504     11.12165230274578
  C   8.71189710826479      3.84842596595890      5.06196660747198
  H   9.47511752835920      3.43241893155263      4.41351881928793
  C   14.14678583061352      7.19804170017073      6.74874017633172
  C   11.60155009901020      6.58543205837451     10.22154259675002
  H   12.33633084929431      6.19014181448301     10.92496468898539
  C   -0.98256867686587      2.77194530927142      8.10108691491473
  C   0.50084075498954      7.13080196798973      5.95092243595930
  C   -0.57206824550660      7.84350542158513      6.80201783458063
  H   -1.51022335247489      7.27088058678254      6.84619236878345
  H   -0.79999747766296      8.82982323923330      6.37063956873558
  H   -0.21506411183505      7.99270878707181      7.83244812566518
  C   12.12720864829469      3.70712605561853      5.11650479673821
  H   11.64273846054111      2.83497693655427      4.66872973497754
  C   12.84554985575035     11.29414079160568      9.77722777842609
  H   12.83626830162178     10.99669835607868     10.82895525435931
  C   11.12347071078761      5.13707551645197      3.27712619975593
  H   11.72050833054625      5.41170932795245      2.39784977797668
  H   10.58114806630826      4.22165882466655      3.01009894842908
  C   7.96176577258409      3.00455889579873      5.88532359554424
  H   8.15972658744309      1.93148393239526      5.87890576633570
  C   -1.12890984089027     11.85168608307042      3.82046774097951
  C   12.82288566688615     12.10145792511948      7.07949944235705
  C   1.60697900242726     12.11045187531323      8.10002397140582
  C   12.84253686167862     12.55566116390565      5.61245610016700
  C   0.34344375481361     11.91406512920859      5.89563510327294
  H   -0.57310095190791     12.06258425540747      6.47012404039734
  C   3.95798571903234      4.01438831408837      8.03265951089300
  H   3.99013965615327      3.39916082369452      8.94423034758309
  H   4.45918682061780      3.45662662665879      7.23109386840085
  C   14.05949233237866     11.66409383746196      9.16738264067462
  C   0.90632723623583     10.92034508307628      8.78975862535972
  H   -0.13664524333278     10.81918931014092      8.45436630590112
  H   0.89694086433797     11.06352320726773      9.88236805219970
  H   1.42692952443904      9.97658364876943      8.56775813518802
  C   14.01878848600690     12.05347739312560      7.82332213777627
  H   14.94758252711409     12.34114557080041      7.33268287350896
  C   1.70731376772701      8.07238899737944      5.81916498238989
  H   2.14763619979177      8.30564805633839      6.80145746013576
  H   1.39418524894529      9.02086063160119      5.35841544060734
  H   2.49038124828949      7.63425109571935      5.18430765404650
  C   15.14771432366244      7.70595295772215      5.68797690341571
  H   15.90307968413683      6.93919612058591      5.45764691140451
  H   15.66811193180976      8.60280328793341      6.06061839341790
  H   14.63985844787658      7.97803016348894      4.74973944176832
  C   12.99621257644091      2.16871529639714      6.94318822459922
  C   13.67637385369785     13.84616035515277      5.46886450369287
  H   13.27632583734602     14.64804727333916      6.10839877506364
  H   13.65370594488546     14.19378225999170      4.42426746569118
  H   14.73053817395373     13.68804812145356      5.73913157760233
  C   11.42411309070621     12.84398053222760      5.09168015131104
  H   10.79612753807386     11.93975399710332      5.09109126816834
  H   11.47861894914617     13.20944913301500      4.05470430135247
  H   10.92449047539001     13.61822883972760      5.69557535212812
  C   -2.09539752593738     10.82561337547344      4.44822669029686
  H   -1.73177028583825      9.79777263875397      4.29652120006122
  H   -3.08822623298358     10.90856013462877      3.97993594591806
  H   -2.22312038413331     10.98737336532700      5.52911848377139
  C   13.47131984358126     11.43751556987950      4.75213193611535
  H   14.48670638470793     11.19152687923063      5.09843501447997
  H   13.53815429886462     11.75612877041818      3.69934018826479
  H   12.86458515088411     10.52043586286544      4.79632695957914
  C   13.10483018238887      8.29753010803246      7.03819131647394
  H   12.54964673585545      8.58257773949474      6.13211385989038
  H   13.59263047856427      9.20342232633607      7.42873961492964
  H   12.37966087744701      7.94976045220757      7.78482986195942
  C   3.04858831748040     12.20791726354862      8.62579150226490
  H   3.61801214446728     11.28736186603314      8.42502124923627
  H   3.03511756916150     12.36370872188166      9.71554689761244
  H   3.58653284788406     13.05672913867934      8.17401352379686
  C   -1.04036382301698     11.57134289883727      2.31194414073761
  H   -0.41163303537043     12.31144262287870      1.79270025794213
  H   -2.04520007699944     11.62416691841543      1.86726587886217
  H   -0.63855548549237     10.56526709508561      2.10888716996789
  C   14.91481891235125      6.90021837502318      8.04481647075806
  H   14.24118202775787      6.55268446387939      8.84322104036868
  H   15.40523902538022      7.81888048893604      8.39914254867845
  H   15.69880005944048      6.14275828565213      7.89280022049635
  C   -0.05814520889873      6.83702499463048      4.54296869035750
  H   0.69810945436687      6.33180565503461      3.92269664672207
  H   -0.34340406129092      7.77550537577916      4.04081027274856
  H   -0.94810785555241      6.19113611015374      4.59014576176784
  C   -1.97124387262095      3.53751575697190      9.00773218808042
  H   -1.47288499304368      3.88678246485390      9.92569460271797
  H   -2.80572376250252      2.88038519567295      9.29830088746285
  H   -2.39691241639165      4.41438184875140      8.49653925920623
  C   0.87434827010190     13.42206526330446      8.45505090669163
  H   1.34491880743908     14.28257522850405      7.95466216424450
  H   0.90841525421378     13.59287173422821      9.54257390205423
  H   -0.18367698467065     13.39274387569372      8.15577795871900
  C   -1.68664282465167     13.27820461691637      4.02660656793269
  H   -1.81158523299762     13.51169294964512      5.09499684744428
  H   -2.67035787243007     13.37521160648118      3.54112298684785
  H   -1.01086021812665     14.03002340884521      3.59054031751085
  C   -0.48441272795224      1.53107329146203      8.85856596879722
  H   0.21236706877307      0.93383254447138      8.24925809572464
  H   -1.33887019051908      0.88645795292928      9.11331649503767
  H   0.01799658474246      1.80144104803082      9.80100790358408
  C   -1.70970979325721      2.30705853301079      6.82013071104694
  H   -2.12624462145765      3.15690234516672      6.25815330719716
  H   -2.54255344624848      1.63528456763720      7.08044100977223
  H   -1.02253702122382      1.76213966172088      6.15429626598827
  C   13.80628724555595      2.20639824348998      8.24858876271965
  H   14.84194148666439      2.53603595331151      8.07583186905406
  H   13.84806442424887      1.19836399846140      8.68749879502375
  H   13.34975763740728      2.87696133420999      8.99433041797924
  C   11.57704780296000      1.65044528155999      7.26567244809842
  H   11.04839022859303      2.34112518512765      7.94292241564846
  H   11.63242585806181      0.66550218997271      7.75495780650187
  H   10.97085505612310      1.53461544773003      6.35321775239065
  C   15.35512533864622     11.65731549845766      9.99024544364572
  C   15.55776699309447     10.26729178556750     10.63007797883257
  H   14.72786823977373      9.99664098608518     11.30110737597846
  H   16.48284810989645     10.25742320358620     11.22688134204837
  H   15.63971671202757      9.48752568998848      9.85736730647807
  C   13.68721788277314      1.19686776566697      5.96182119518173
  H   13.12332474614605      1.10082236418517      5.02097602318030
  H   13.76761272918691      0.19433658494034      6.41046272661690
  H   14.70120313080210      1.54675458737679      5.71578016320636
  C   16.58710497530200     11.97826965244725      9.12980498845535
  H   16.71436087738740     11.24912144512928      8.31372665734342
  H   17.49225362661219     11.94268788505749      9.75425288667242
  H   16.52833331640038     12.98605288925732      8.69068153451768
  C   15.23404834048352     12.72437272395095     11.10117620281991
  H   15.08068281889808     13.72462994134404     10.66778511558495
  H   16.15299653683721     12.74808454364165     11.70760070672599
  H   14.38990942080668     12.51213941309327     11.77564910940902 

175
Fe-L2-LS
  Fe  8.89803887485997      3.72831233555239     12.96499467596928
  N   7.69909944690406     -0.11656244965155     12.78536745510557
  N   7.92115705976429      2.09824859248072     12.50890325152478
  N   12.39110696457484      5.23523051816860     14.26779661684911
  N   7.81583683334372      3.94831702943657     14.57131156057675
  N   7.63843993751662      4.97485132293237     12.29528940732099
  N   9.61374722192936      5.08344958941996      9.23752322980807
  N   5.94677293555245      4.74987339659736     15.50227569928569
  N   10.26756098794010      4.95096279401596     13.61958657109434
  N   9.60065336103356      3.92255881552090     11.15373810794748
  N   10.14817732912486      2.45399282882578     13.59273937854838
  C   8.47744816648122      0.98707627848253     13.01182638424165
  C   10.62548186238567      3.42406227983052     10.37582952378367
  C   6.59342201021213      0.32311686869704     12.06690176444726
  C   9.00357493513318      4.89410412936929     10.44800335904385
  C   9.81482599162035      1.13846459837251     13.57039160272515
  C   10.48463073379291      6.30605493856694     13.74076308791415
  C   6.74536563765491      1.72020285948102     11.89231419368641
  C   11.41159448479850      4.33614895029166     13.94898292895478
  C   5.78829256711832      2.45618140127078     11.17245730264462
  H   5.88944244124297      3.52786914383219     11.01648016770171
  C   13.08847844609982      8.68036792572544      9.50329685640438
  C   11.37611411783176      2.88138090331458     13.98517621248308
  C   6.55789004635474      5.28389354937675     13.05779739923423
  C   6.61442955094235      4.03540742873432     16.48624280644544
  C   11.83200120461840      6.49969268065798     14.13686613875568
  C   6.62746914957551     -1.15285212073468     14.71128483905746
  C   6.70488884313089      4.66993863126260     14.36875718217190
  C   5.49698882210515     -0.37839062302619     11.55242641305564
  H   5.38099553714685     -1.45299065895414     11.68854441084564
  C   10.75191636016946      0.17263463440067     13.95867475170780
  H   10.51276943742612     -0.88862084857226     13.92829010496156
  C   7.80339518000951      3.54534606896043     15.88855560742992
  C   10.64630262525062      4.15636364101569      9.16393539416261
  C   12.35346221232716      1.95509482362303     14.36695407819660
  H   13.35037102672189      2.27520421150689     14.65963434473123
  C   4.70668123097527      1.75804619676929     10.64906683745437
  H   3.94494839537546      2.29558454155220     10.08236924201768
  C   11.54429172955614      2.38300336866586     10.59454716032882
  H   11.53674081326874      1.79650498579949     11.51026841409301
  C   7.64093090396409     -1.34762226345976     13.60490787538483
  H   8.64468154027537     -1.54251559475709     13.99742970223382
  H   7.37208351302773     -2.18266836884797     12.94537673702765
  C   5.53905823883431      6.09366781289214     12.54250111593649
  H   4.64207193982645      6.30700603299271     13.11916518623216
  C   4.56647157428113      0.36232391588999     10.82999710702970
  H   3.71038861055466     -0.14725701505017     10.38592897538658
  C   6.82257821272961      6.30452956873871     10.48802305538292
  H   6.91907011180117      6.69288206552774      9.47612946786325
  C   10.16853701005012      8.67360665107257     13.73998624936959
  H   9.53693189252136      9.55237256804033     13.59982336290649
  C   10.79679786425752      7.16549898200780      8.75976455856938
  C   3.59003768941948      4.25379042759358     14.94681619761898
  C   12.02510768036923      0.59536361269615     14.35409838212221
  H   12.77272938255213     -0.14354626210431     14.64551890840220
  C   9.63168022382620      7.40574888229485     13.54418199164669
  H   8.58964862257239      7.26976732373395     13.25887635542131
  C   5.43953582291705     -1.88772280913040     14.76327450970107
  H   5.25317658218421     -2.68096080932079     14.03402302036338
  C   8.72887564482066      2.80376894198876     16.64304085716388
  H   9.65524277050476      2.43892777199602     16.20218018970153
  C   11.78231870017058      7.47964744961730      7.81995980039926
  H   11.67950707222570      7.14176513969970      6.78501658187893
  C   9.60599977120235      6.30187188085174      8.40383128931527
  H   8.65880747018005      6.82426483817307      8.57603411489300
  H   9.62945563037799      5.99509297705291      7.34993988602162
  C   5.68770097571208      6.60465353961194     11.24882146228850
  H   4.90554233550246      7.23564860595344     10.82456803287269
  C   11.57358752613611      3.89311791407738      8.14911210779612
  H   11.59138322453217      4.46034129871243      7.21920469657187
  C   14.38141136305121      4.82348147055451     12.86990730339153
  C   7.79915234099366      5.46492409741577     11.03955140505589
  C   12.37626963767528      7.77694251601352     14.32236169705613
  H   13.41591007450560      7.92908983427340     14.61322720763345
  C   12.46017487728043      2.11577058310591      9.58448166377057
  H   13.18839356457123      1.31454128131221      9.71971601048759
  C   13.83289147354394      4.99114250773832     14.27560092999923
  H   14.05200755773181      4.12306763391209     14.91062836342596
  H   14.29366923460665      5.85503307251032     14.77613147939233
  C   12.08172742037561      8.36264965011165     10.43709833060197
  H   12.17340822359133      8.70016366657740     11.47015360247330
  C   12.90610352077098      8.23197168480324      8.18660051518343
  H   13.64767790781920      8.46235755395073      7.42210664720159
  C   11.51990728956365      8.85591613232890     14.12054019740127
  H   11.89929018502622      9.86957138875460     14.26125461574862
  C   10.95896291381363      7.62428260349736     10.07662173985216
  H   10.20434319252735      7.40223086446755     10.83582491068611
  C   12.47110218899398      2.85468854384187      8.37927989785437
  H   13.19951085209514      2.60055521745068      7.60809509708244
  C   14.30495560889697      9.50084217085770      9.95069988586847
  C   4.56598171569770      5.21011977618082     15.60716621505848
  H   4.49431563616135      6.22532966878143     15.19066452599186
  H   4.34970393524544      5.30702074267029     16.68028144308287
  C   2.25349265770359      4.64193093741553     14.79143458717967
  H   1.93289463189293      5.64095932470813     15.10089630790222
  C   4.67111044757860     -0.61969365798913     16.70923276706869
  C   6.30173653560641      3.79057909652027     17.82986185537427
  H   5.38562272039820      4.16054133613584     18.29077659507173
  C   1.66716505149111      2.45480309595502     13.87075347746468
  C   3.01919101350062      2.09034097254919     14.00466719669433
  H   3.35000679398474      1.09202304100778     13.71148663897613
  C   3.96546682146898      2.96647431024470     14.53772789204757
  H   4.99300499562431      2.61556959253906     14.65464964901131
  C   15.65767440937077      4.27026381327219     12.68622063656106
  H   16.22636338591191      3.90305996090354     13.54537923993374
  C   1.31038582181272      3.75501230395158     14.26625697656777
  H   0.27727813975590      4.09000535546377     14.17592127727931
  C   15.01759528545413      8.76958058193989     11.10965001246279
  H   14.34375762221459      8.61246888766923     11.96638882931710
  H   15.87523257288917      9.36582214400562     11.45847074793303
  H   15.38695975110729      7.78401603069008     10.78944493111622
  C   13.81641279482242     10.88366109877746     10.43745003326486
  H   13.29765585237904     11.42390111924907      9.63074902330575
  H   14.67273509132100     11.49357039624761     10.76511172751416
  H   13.12185421065623     10.79114858353512     11.28722821655209
  C   5.87399048254224      0.11219317542900     16.64399719519389
  H   6.07262095101626      0.89819057920396     17.37366236258135
  C   4.48036163961672     -1.62663435634823     15.75088534806122
  H   3.57118190534607     -2.22765515748230     15.76329549397835
  C   15.31541547412015      9.70739770714793      8.81178978784798
  H   15.70302313092314      8.74820971030872      8.43369926493933
  H   16.17276282354906     10.29016265708089      9.18032030842794
  H   14.87563990533083     10.26208771101414      7.96875690288041
  C   6.83349296419535     -0.14993645931994     15.67142475198586
  H   7.75507903429578      0.43769889056246     15.66524035674659
  C   3.65243268711417     -0.30653237335431     17.81282738670696
  C   7.22600715666105      3.05014432297812     18.56160815691463
  H   7.02567053445499      2.83959395994106     19.61354410522550
  C   13.68178880229785      5.27215564370333     11.74421538852459
  H   12.68732531359962      5.71201988403522     11.83803415450357
  C   8.42163603962605      2.56583646920757     17.97809355780950
  H   9.11723273923280      1.99613533227444     18.59645940562252
  C   0.64642171553166      1.44285760619611     13.33427545171009
  C   15.54671713224658      4.69284573518120     10.27710293905020
  C   3.16887022302779      1.15194076901861     17.65664982371280
  H   2.65824855009519      1.30038121300594     16.69407286974940
  H   4.01042631827645      1.86091209154889     17.70352878792885
  H   2.46522661719072      1.40411453948402     18.46556983227353
  C   16.22312966061594      4.20747718772159     11.41398473660202
  H   17.22376678396285      3.78308779366848     11.30944177009377
  C   2.43239372305142     -1.23848512130007     17.75586488707727
  H   2.71931416436493     -2.29301691595868     17.88939932563496
  H   1.88970118411582     -1.14213541241878     16.80325232572991
  H   1.73246776372501     -0.97936831302973     18.56436728137996
  C   17.56682658044333      5.44738465624469      8.99937762160496
  H   17.38493101846616      6.49252042565391      9.29519527019185
  H   18.07184996501305      5.44992054568074      8.02088173984164
  H   18.25726402013924      5.00179543507382      9.73092373823134
  C   14.25623118747950      5.20697293634574     10.47065554032094
  H   13.68073452636469      5.59328135010861      9.62981082600388
  C   16.52865712439751      3.19910226284902      8.51582840436432
  H   17.18335158857015      2.70476287933617      9.24946589260912
  H   17.03084590775269      3.15884406195335      7.53660152695540
  H   15.59566935753824      2.61789715821808      8.44939565887008
  C   4.33640956831340     -0.47485018008633     19.18790780645369
  H   3.61584055910954     -0.26720803289797     19.99435793877871
  H   5.18440707517553      0.21739461798188     19.30791565689984
  H   4.71214991699006     -1.50121056805428     19.31837474933065
  C   16.23833323088718      4.66370630484826      8.90848743298512
  C   -0.77717365213464      2.01941625239876     13.28944871239105
  H   -0.84317364396810      2.89369716371494     12.62307839071062
  H   -1.12908019407205      2.31568316667522     14.28977259973334
  H   -1.47125910992938      1.25664913351781     12.90589480696257
  C   1.05448259743811      1.02243064504642     11.90742666354462
  H   1.08137451550641      1.89292085473310     11.23293346679429
  H   0.33304604804196      0.29521414139117     11.50325318876868
  H   2.04888142263512      0.55339575745624     11.90259469778673
  C   0.64776572204276      0.20187517245886     14.25445565568509
  H   0.35939916473449      0.47568078637043     15.28104452781536
  H   1.64090026633786     -0.27234289459850     14.29346147574275
  H   -0.07064195028100     -0.54630607830562     13.88459495418364
  C   15.37603386947683      5.31374125672853      7.81595085685198
  H   14.41429893085606      4.79548909087429      7.68842047996048
  H   15.90898385949534      5.27814984941256      6.85394248516294
  H   15.16431573636616      6.36845035335027      8.04637073245353 

175
Fe-L2-HS
  Fe  8.91902457686640      3.62730567627008     12.98624280468508
  N   7.83471822354327     -0.42063899484455     13.15147037944139
  N   7.98057916520953      1.74187345114137     12.57626394324337
  N   12.74562497735599      4.89001940600433     14.17265050049826
  N   7.54920135584954      4.04047961628683     14.56009098354452
  N   7.54610849456838      5.01709196464768     12.14838669963642
  N   9.64552971851753      5.23551943822526      9.17019423797434
  N   5.60535871066696      4.90892475790764     15.23618929320407
  N   10.56303125042016      4.76657883167423     13.70797368899799
  N   9.58960570967687      3.87924551765539     10.95330703774218
  N   10.34089054145837      2.19237729491387     13.61499112913802
  C   8.60897974372403      0.70878463165871     13.14205881944803
  C   10.65937230858693      3.49894242107957     10.16951983515249
  C   6.63985175640032     -0.08408026853165     12.51697544389369
  C   8.99464263497670      4.89700143822532     10.32608759484780
  C   10.01230914398549      0.88831130500391     13.53639314255931
  C   10.87428597160558      6.09356917296714     13.89668351074116
  C   6.74900987214488      1.27969309718029     12.16026209457035
  C   11.68934357282707      4.06763796636742     13.88272901254869
  C   5.70634626794599      1.93154930364149     11.48258228929044
  H   5.78929621290174      2.97655060689358     11.18614343331761
  C   13.17865050296501      8.76838400522973      9.66764372664844
  C   11.60970623660372      2.60167061412431     13.82847029882176
  C   6.38924152122514      5.23089097005505     12.80965825324675
  C   6.17400310539929      4.29065125700417     16.34254661176550
  C   12.25513894661477      6.19099068897991     14.18721803329911
  C   6.84420207315160     -1.30608815909845     15.18556306135850
  C   6.46591457227355      4.73013732592838     14.18830580575114
  C   5.49440816560545     -0.83730610927369     12.23714687687885
  H   5.40477787669481     -1.88573066250677     12.51814225831449
  C   10.99041571198503     -0.10353690029167     13.68787716961205
  H   10.74574735770510     -1.16061753798987     13.59240359496132
  C   7.40936036362949      3.76036944447584     15.89984430088981
  C   10.71054904196577      4.34783860873037      9.03941027456182
  C   12.63896023660824      1.65909150769350     13.96649189024021
  H   13.67496416422813      1.95949772360172     14.09799011747464
  C   4.57107626719315      1.18265776187940     11.19280063260764
  H   3.73627118739555      1.65092711168620     10.66931111706686
  C   11.58916234605120      2.45779853231948     10.32622815581486
  H   11.54363611004750      1.78242688110120     11.17924860263660
  C   7.90182038538726     -1.53353242552520     14.12608864034895
  H   8.91170139835538     -1.54077489681155     14.55312377269161
  H   7.74744620296873     -2.48140511796235     13.59316945789786
  C   5.30616298672794      5.84307491783103     12.16216609233133
  H   4.34116879112957      5.96092506163842     12.65012304074714
  C   4.46906794268881     -0.17905684389078     11.56215164273937
  H   3.56448667592875     -0.73206303955850     11.30370064194685
  C   6.68928582963253      6.03948080347303     10.17171533016729
  H   6.79974356499913      6.32057438696268      9.12535158515484
  C   10.68453640268852      8.46451527401864     14.07764394941874
  H   10.09460058705397      9.38210967770694     14.04766972967374
  C   10.84908420306066      7.34044340665609      8.87187549490369
  C   3.24782182779924      4.48493401569895     14.61955382942566
  C   12.31163305304065      0.30140238434640     13.90265383473289
  H   13.09858250350086     -0.44818942311075     13.99974385718276
  C   10.06659598893015      7.24121666454552     13.83995396946659
  H   8.99990936433071      7.16558707801926     13.62671553595987
  C   5.81900843984827     -2.22641912710644     15.41685831883734
  H   5.81123222006012     -3.18258706477478     14.88589346353191
  C   8.26707510004578      3.09228776414199     16.78867634320615
  H   9.22805272914181      2.70174747859321     16.45185425568071
  C   11.76784050053250      7.79576066789632      7.92268690475267
  H   11.59614105858680      7.60546901507760      6.85952028782568
  C   9.62784695963796      6.53812994572414      8.47498125980330
  H   8.70323706368857      7.05479759507083      8.75786456974155
  H   9.59841714346047      6.35683710855142      7.39202076401735
  C   5.47796441513104      6.25452295423169     10.83652382110819
  H   4.64763305920871      6.72448363030066     10.30695235286224
  C   11.68400015800476      4.20718883007460      8.04396192723210
  H   11.72721202152610      4.86352557895339      7.17544738916041
  C   14.67415797557295      4.57303412365128     12.66412757878509
  C   7.71943820615054      5.39013313689484     10.86665149874574
  C   12.88252530112395      7.42233556025633     14.41606320179481
  H   13.94893833667708      7.50517560328209     14.62721258040049
  C   12.55323971183654      2.31066585376743      9.33568797877121
  H   13.29442698912462      1.51416782872488      9.41911458549141
  C   14.17492731887558      4.59355956401631     14.09797557563911
  H   14.38347291839607      3.65560889060518     14.62731297969613
  H   14.68477930982279      5.38018240255226     14.67316750876025
  C   12.24326308339316      8.30122023336606     10.61301082349424
  H   12.40522015335786      8.48903559307942     11.67506471564484
  C   12.91140380301353      8.50329325869127      8.31626039387460
  H   13.59960252991901      8.84691059144642      7.54433909242579
  C   12.06943374452417      8.55196594531087     14.36115052988391
  H   12.51228988866566      9.53350268137497     14.53944821706089
  C   11.10250116091032      7.60412953644774     10.22730187036309
  H   10.40493904348073      7.26045690690625     10.99605028120677
  C   12.59546057916767      3.16764242351607      8.21190802102878
  H   13.36106125938303      3.00497761710138      7.45214069199810
  C   14.40760767067348      9.55528059672164     10.14120079549644
  C   4.25181419692801      5.45521893460881     15.21236125262601
  H   4.26428715225158      6.41558921591122     14.67676809096847
  H   3.99490096801789      5.69196607628947     16.25456496628703
  C   1.96380386712929      4.93816289532248     14.29072205909198
  H   1.70515469821823      5.99346921198566     14.41847426054854
  C   4.74155986422305     -0.71280381960407     17.00766555868123
  C   5.73755231468374      4.15407563863262     17.66704419093891
  H   4.78063561367205      4.54695515650326     18.01182678164771
  C   1.26765448789450      2.68024156340879     13.66324838371258
  C   2.57109819861737      2.24798249282892     13.96680170551782
  H   2.83978831667266      1.19653524472822     13.84895796191342
  C   3.54521755521302      3.12671728906465     14.44093107048251
  H   4.53320168945761      2.73151814027524     14.68730246259947
  C   15.94460029294335      4.04733644662049     12.38226380118746
  H   16.53810121835002      3.58773986237494     13.17792080607076
  C   0.99206236124208      4.04872629646575     13.82389125057726
  H   0.00042793569811      4.43759591583013     13.59327614772719
  C   15.20663094112723      8.70758961619467     11.15468804381012
  H   14.59320676160809      8.42951456694042     12.02577784477099
  H   16.07387954396528      9.27939498836434     11.52024489308758
  H   15.57348148776540      7.77815832577892     10.69501432200007
  C   13.92406095732825     10.85244309248450     10.82781770078837
  H   13.34417602964738     11.47506152248496     10.12947236790962
  H   14.78740773320956     11.43975029264020     11.17782224438460
  H   13.28693756772206     10.63347130892369     11.69911971713844
  C   5.79280548447471      0.19759524005722     16.77689942489323
  H   5.80969415014801      1.15340798670227     17.30250288795556
  C   4.78717119908107     -1.93404918900905     16.31854072871311
  H   4.00470830257004     -2.67744009130650     16.47029544029911
  C   15.33883424917940      9.93073894168510      8.97800139857556
  H   15.71746480781887      9.03803812418344      8.45558604182896
  H   16.20811479774926     10.48330107736935      9.36463404782353
  H   14.83599837233846     10.57703329093666      8.24237421881391
  C   6.82286467196064     -0.09186252896817     15.88871794328861
  H   7.61123885190910      0.64868928815159     15.73121859053476
  C   3.62807776304567     -0.34920118031661     17.99789195737442
  C   6.59599587412763      3.48495548203365     18.53631423676836
  H   6.30085091080036      3.35677227312520     19.57918109441042
  C   13.94250989208327      5.14318093816392     11.61681208372408
  H   12.94942510226579      5.56248228141261     11.78678398058557
  C   7.84224646472794      2.96624370770895     18.10684959866343
  H   8.47746521214836      2.45519951815903     18.83213273469310
  C   0.21370032515799      1.66870776808101     13.19488854592285
  C   15.76836112393757      4.74778396030283     10.04277853452024
  C   2.98829719368815      0.99342486514409     17.58285004006578
  H   2.52935559076793      0.92360227127525     16.58549280721195
  H   3.72801916218922      1.80865754189602     17.55842722058060
  H   2.20252009241262      1.27351783608891     18.30179555487405
  C   16.47476602136393      4.13328141778974     11.09612309797938
  H   17.47253309385416      3.72758264739448     10.91638219108154
  C   2.52570378478228     -1.41837412175423     18.04664424263508
  H   2.91265454090227     -2.39093813841968     18.38759981168688
  H   2.05210407617229     -1.55711429261066     17.06169266057597
  H   1.74144892012754     -1.10859742468645     18.75355030942318
  C   17.74877488137142      5.67155850403686      8.81574178624455
  H   17.56761718193200      6.67152228925596      9.24006738096222
  H   18.22894521446721      5.79703044078882      7.83275208603761
  H   18.46025562209835      5.14763806418138      9.47131295504343
  C   14.48280933171655      5.22874217408452     10.32968939554205
  H   13.88427563392525      5.70804231621959      9.55572647055760
  C   16.71501396782385      3.48843216517001      8.08798963638150
  H   17.39085276322763      2.91498316152896      8.74035033170464
  H   17.19343854078674      3.57309057358210      7.09978343228858
  H   15.78541164921768      2.90934122953788      7.97215400721956
  C   4.24989605584579     -0.20665150211148     19.40538319109738
  H   3.47125021359048      0.05365455400028     20.13955370897982
  H   5.01634667476763      0.58421704465680     19.42750141631777
  H   4.72266640487288     -1.14817267886402     19.72420290372411
  C   16.42379069918591      4.89102653625312      8.66335008312745
  C   -1.15824112644074      2.32300823690311     12.96881214570710
  H   -1.11897519170157      3.09556475582808     12.18493032891345
  H   -1.54761775745793      2.78107831535556     13.89120296596125
  H   -1.88174593834496      1.55962204886572     12.64581191309185
  C   0.68103120225050      1.03010978540424     11.86967964443800
  H   0.80872364423396      1.79510025781544     11.08747195755473
  H   -0.06179470105506      0.29828580190868     11.51600137269109
  H   1.63863275507614      0.50376589563360     11.99799709076157
  C   0.06400595280244      0.56964334425479     14.27078913019290
  H   -0.25178302531491      1.00247848764970     15.23250521162378
  H   1.00882583770490      0.02799781111508     14.43455288458618
  H   -0.69450551990285     -0.16485958211808     13.95830499661378
  C   15.52856063841073      5.66001385949866      7.67930625495518
  H   14.56825886809576      5.15038391325623      7.51125513194359
  H   16.03764310039021      5.74767815153535      6.70780146827934
  H   15.31298208330836      6.67694893261999      8.04038776794158 

148
Fe-L3-LS
  Fe  6.85463783458822      5.27266044982485     16.00919470132985
  N   7.90011436878935      3.61887133870016     15.77110426172382
  N   6.05539103746110      4.62883217104833     14.32781396695533
  N   5.67576698653455      6.81819419676900     16.18318715581051
  N   5.38916689865587      4.41630102623970     17.00226947322875
  N   8.32652908667304      6.19113260622929     15.09071795862193
  N   7.89111743502074      5.82772132010666     17.57935971827381
  N   8.68788795472756      2.06585951098909     14.36190034370881
  N   3.70480822501434      7.66626810394986     16.82644174468018
  N   10.41605410443008      6.98237419904670     15.19838770417104
  C   16.42018860823883      2.69790965652129     16.06573403644514
  H   16.43807896807304      2.99663738427478     15.00598466095289
  H   17.06624111442073      1.81441693153067     16.18484546412276
  H   16.86092694078982      3.51452380444241     16.65648481680330
  C   8.71116741376715      6.52973393684014     13.80625013745479
  C   8.02658840728813      6.49090494511278     12.57779337937923
  H   6.99570747890421      6.15187934719922     12.51089342274533
  C   7.49043841432304      5.72681989551625     18.85491465955575
  H   6.46594347502921      5.39330895234996     19.00969011685415
  C   10.03868704215454      7.40270173343105     11.51718343955137
  H   10.53408087198781      7.73701310650716     10.60401754201262
  C   8.70915873970133      6.92520396299850     11.44634959909534
  H   8.20482460303694      6.90870209446529     10.47873118641083
  C   7.79512083619990      3.08822194872922     14.54526453079719
  C   10.07370794138182      6.50576033663451     18.35028161985360
  H   11.10193309546936      6.77818363673674     18.12737458849760
  C   14.98141086024844      2.36695647375680     16.51950351147296
  C   9.65536856475129      6.36741401348994     19.67409587124958
  H   10.35395569343821      6.55122291801212     20.49167370255177
  C   10.03889532851347      7.02606658679686     13.86501461374911
  C   8.33288567316269      5.99818660321884     19.93166457414194
  H   7.95736931416977      5.90014172978821     20.95077625431176
  C   10.72531183061867      7.46633535459686     12.72607775673577
  H   11.74732418609918      7.84331528554573     12.77428010761687
  C   11.77317918118764      7.23089332921866     15.67813201290166
  H   11.73018866740213      7.88900887255881     16.55780252174271
  H   12.27662514994489      7.81035050433464     14.89165553662401
  C   12.52735843890870      5.94675048699603     15.95875207214513
  C   9.38711620758907      1.92593311631530     15.55270421002917
  C   14.09135966431774      3.60126058139537     16.33008016506384
  C   10.38408070234969      1.01738678859176     15.92811202246322
  H   10.77026999279330      0.26488693152832     15.24189179293974
  C   14.98521575218100      1.97897620554269     18.01434525840323
  H   15.62089664820264      1.09481677012293     18.17841551576959
  H   13.96621047785256      1.74178965577488     18.35954017701561
  H   15.37415590718889      2.79500708564606     18.64233471078391
  C   10.85957680927569      1.11566153469382     17.23208524883318
  H   11.62834196020934      0.42106736658457     17.57368484330726
  C   14.48316282496159      1.16984129567240     15.69465511533731
  H   14.45585785198964      1.40503348288054     14.62001622627074
  H   13.47463126995233      0.85380559345424     16.00029073970686
  H   15.15998185190487      0.31430896533855     15.83734066656484
  C   10.36487068277485      2.08945698760057     18.12829922363348
  H   10.76562051993370      2.12722915554563     19.14253650161823
  C   9.37571326762926      2.99150447865049     17.75391871388441
  H   8.98993053598803      3.71670599783026     18.46552013771766
  C   8.88376909269576      2.90932115560212     16.43870641768371
  C   6.70409614257333      3.58953022624300     13.71835072758816
  C   4.94917736027200      5.12890052441788     13.75680022569123
  H   4.46212738990115      5.94424919860957     14.28605349421276
  C   4.44025243753588      4.65643018808570     12.54964960490619
  H   3.53038108241328      5.09555294606197     12.14013638314767
  C   9.36004797834083      6.46381308090967     15.89364161048531
  C   5.11362087025010      3.62110012919204     11.89937999465024
  H   4.75197972953849      3.22512837684309     10.94923885460246
  C   6.25418019176994      3.08123524165313     12.49373469070023
  H   6.76877545271730      2.25471341132007     12.01086840826070
  C   9.15904076269692      6.26775096580468     17.31843821999754
  C   9.15882897099218      1.42800404324639     13.11670762265063
  H   8.37483233007866      1.52236451894072     12.36097305151966
  H   9.28694892546264      0.35693055299878     13.32176704151861
  C   10.45538172780965      2.05636131823559     12.65823996229515
  C   11.63380388900594      1.30755768230035     12.58244024178910
  H   11.61834344960419      0.23844128590230     12.81203701186537
  C   12.84165219436710      1.90915116521949     12.20958280343465
  H   13.73690359778749      1.29010033200294     12.16009141549244
  C   12.91325096497243      3.27772858017543     11.91187928914710
  C   11.71201495928671      4.01172614793653     11.96261272704795
  H   11.71647733645872      5.07340299883329     11.71504384664024
  C   10.50602911001452      3.42038199282250     12.32875686146747
  H   9.59992104482904      4.03262145086432     12.36185662033828
  C   14.22153592156789      3.98726728714628     11.54283347490667
  C   15.42201640264205      3.02842326310170     11.55934655981585
  H   15.57174656784209      2.58194741887485     12.55491572859219
  H   16.33858161246565      3.57936051333478     11.30099939217027
  H   15.30584509837880      2.21507824999705     10.82659973590953
  C   14.08558741504592      4.58851762275973     10.12671905257397
  H   13.88784162620184      3.80187434811525      9.38266138657104
  H   15.01649868553940      5.10401186614411      9.84365722664767
  H   13.26528106509352      5.32143554340433     10.07410683757059
  C   14.48408954118714      5.11930586813582     12.56184536588514
  H   13.66333196873620      5.85396938892700     12.56873353639194
  H   15.41195668878950      5.65189458973561     12.30110544581075
  H   14.58612440774408      4.72025180488607     13.58206182677137
  C   13.69958677387108      5.98423198763575     16.72900192687815
  H   14.03396337950722      6.92492787330545     17.17616331037990
  C   4.49456957314978      6.55086754430570     16.75570913228670
  C   4.42809766048039      8.70763478924194     16.26158185045512
  C   12.12817977904811      4.72559781164585     15.40767565684279
  H   11.22666772562414      4.65630815457889     14.79696962820323
  C   4.09958364424847     10.05377226700790     16.05209255079206
  H   3.13574374520765     10.47067258309014     16.34599526853616
  C   5.06893073292860     10.84608075143553     15.44485694954754
  H   4.85751368352008     11.90150500660710     15.26528158060433
  C   12.90177144801275      3.57505363199518     15.58757236485162
  H   12.56881061028577      2.65572251449476     15.10920227561813
  C   6.32171636224725     10.31709547726735     15.05446324637761
  H   7.04990517509957     10.97844781371118     14.58194319633286
  C   14.46059150217629      4.83069677717676     16.91109152446541
  H   15.37140481615904      4.89641899797335     17.50954148383314
  C   6.64431285801454      8.97994788307309     15.25408597711409
  H   7.60529162788929      8.57861618321369     14.94290510068729
  C   5.67661151857268      8.16358969020056     15.86527487876580
  C   4.27721336420217      5.18742822758816     17.20960486532688
  C   5.37315261909639      3.13407320760640     17.39776466362079
  H   6.28494665462729      2.56979051142062     17.21102519039300
  C   4.26705718994501      2.54902936242052     18.01038679692448
  H   4.30941972145833      1.50349818662693     18.31728446899528
  C   3.12103774816077      3.32162944291739     18.20863878400086
  H   2.23067347329089      2.89409097407545     18.67211293825775
  C   3.12624290101221      4.65584340026164     17.80209803915494
  H   2.23751922458733      5.26640036079027     17.92788667540509
  C   2.27636272455228      7.73991010227372     17.15401091397536
  H   2.03764432859053      8.80844521450789     17.24220197481107
  H   2.10725529662524      7.30261213104149     18.14762799920419
  C   1.42915144000749      7.06872074614404     16.09269541431977
  C   0.30841952203853      6.30826916149017     16.44067729413599
  H   0.02535095359048      6.19851099796231     17.49230166683234
  C   -0.47010470110647      5.68747313927836     15.45699807251013
  H   -1.33392896542981      5.10191890472008     15.77094409724984
  C   -0.15945714684149      5.80731627759681     14.09383421205726
  C   0.96238048438529      6.59107303982652     13.75746838557432
  H   1.22263422716824      6.73725574378109     12.70656143579400
  C   1.74436406677834      7.20855249839154     14.73152388114671
  H   2.59699972066124      7.82174903690061     14.42626534372199
  C   -0.99222230257937      5.14743473075798     12.98774834186800
  C   -1.63263478754975      6.25517084012845     12.12120384558900
  H   -2.29238494423566      6.89406064009226     12.72771015875237
  H   -2.23442427137362      5.80521346444338     11.31635939925503
  H   -0.87058165737144      6.89843443299894     11.65448321729015
  C   -2.10938864445222      4.25957375087925     13.55840644234176
  H   -2.66861786846444      3.79493928680092     12.73273310715356
  H   -2.82784625324164      4.84130741871230     14.15603489248535
  H   -1.70637442613456      3.44981096666010     14.18722297108917
  C   -0.07078003397121      4.27137035783622     12.11030768097596
  H   0.70829897789717      4.87019354919682     11.61215812294265
  H   -0.65913600824391      3.77550214437441     11.32300695911526
  H   0.42265606546936      3.49176098507720     12.71258911478621 

148
Fe-L3-HS
  Fe  6.90521653986655      5.22623181188427     15.78936815701778
  N   7.90400385959051      3.31737098865214     15.65080652501661
  N   6.23472094724135      4.40918314422371     13.87479681091073
  N   5.46590947810613      6.76059136148056     15.80817642922866
  N   5.16411428058084      4.32706435125969     16.79671233943375
  N   8.62273749384239      6.21543984605599     15.03281914215098
  N   8.01263291451702      5.80994344819238     17.59026179607947
  N   8.90935095881067      1.93248443608803     14.20511554544908
  N   3.49089706382184      7.57006497942794     16.46192874845431
  N   10.69622869381723      6.97353232926975     15.37774918602940
  C   16.73440297363285      2.73883810292567     16.07644915334748
  H   16.72885746718879      3.08056368965104     15.02972071790301
  H   17.39584239937665      1.86160673936096     16.14821807834991
  H   17.17272801172251      3.53807117118293     16.69229418156890
  C   9.12980844354604      6.62600054339431     13.81637032785742
  C   8.55558177212708      6.63584085966461     12.53367191704667
  H   7.54199750186258      6.27370921379254     12.36793151649454
  C   7.59256581055623      5.61441976844183     18.84187781587013
  H   6.53649566490060      5.36339397097263     18.95532988515063
  C   10.64354012210561      7.61628225510525     11.70678221145839
  H   11.21424190915104      8.00022803852620     10.85942093286796
  C   9.33110751190334      7.13290886848566     11.49063631303429
  H   8.92028729199420      7.15736846393084     10.47985797442536
  C   7.90037486709651      2.83414235074144     14.40306771745134
  C   10.24252839888144      6.16588393025390     18.40310450765801
  H   11.30113462190786      6.32002816124342     18.21119323130556
  C   15.30907788999678      2.36740136535615     16.54154062441364
  C   9.79728218439145      5.95366579111191     19.71027776552023
  H   10.50908341733354      5.98286664507058     20.53718515204183
  C   10.44342024343550      7.11087329222730     14.01938041128521
  C   8.44478562723133      5.70031945675784     19.94467015699174
  H   8.05910678711544      5.54611073523041     20.95307079071678
  C   11.22531079621276      7.61501502126602     12.97230561803539
  H   12.23881333812349      7.98665149483882     13.12626918772801
  C   12.00533435349169      7.21190929982989     15.97992219922989
  H   11.87143434894087      7.76454567788858     16.92087581508891
  H   12.53746398468308      7.89400041352042     15.30216439156283
  C   12.79266242124981      5.92986464927884     16.17129631155005
  C   9.58498582383939      1.80855380295450     15.41447665704230
  C   14.39862125898834      3.59501369458498     16.41670187198775
  C   10.66411269668144      1.00143654147904     15.79313551485906
  H   11.15756034151742      0.32644991527315     15.09522748448029
  C   15.34561611166318      1.91964462246015     18.01907039127444
  H   15.99697134182869      1.03939628554132     18.13566612108557
  H   14.33678980768916      1.65238972907763     18.37236816888167
  H   15.73400711011379      2.71511770990787     18.67316987844092
  C   11.07768249642982      1.09915341830562     17.11925066205826
  H   11.90837224100862      0.48241247242717     17.46540619806674
  C   14.81298425997003      1.19607105896350     15.67916535008441
  H   14.76296186502974      1.47087940313005     14.61474098284396
  H   13.81451225975027      0.85357324781118     15.99028677355654
  H   15.50368633608706      0.34541728332296     15.77749000459428
  C   10.44307707550523      1.97062112203558     18.03232343732582
  H   10.79966744175174      2.00745809880261     19.06306617581921
  C   9.36935662492834      2.76886282313733     17.65222652104936
  H   8.86831050785685      3.41525844878548     18.37010165683735
  C   8.94278873808425      2.68730830748413     16.31659597049172
  C   6.84191348476157      3.26207314664025     13.48096894022250
  C   5.22061972206374      4.89585213510417     13.15102373918571
  H   4.77586283139668      5.82092890215124     13.52065981225195
  C   4.75045160629411      4.27404983309022     11.99458992930706
  H   3.92564359785542      4.71379862128138     11.43263169971130
  C   9.57788798759660      6.42389824200173     15.94293818963479
  C   5.34505043332835      3.07456984654139     11.59824499967370
  H   4.98746100425633      2.53696687447054     10.71842198541216
  C   6.39752966918086      2.55595476096578     12.35484308812514
  H   6.83460467221942      1.59591019152437     12.08662294935043
  C   9.31050402750259      6.13105055484008     17.35715685095485
  C   9.46847873634063      1.41354959522062     12.94037805430233
  H   8.73636821333042      1.59890672358563     12.14944899073453
  H   9.59056893190570      0.32650213716097     13.04257757616436
  C   10.78150345951602      2.08780746813558     12.61367446462456
  C   11.96710285669990      1.35666906942821     12.49523888388256
  H   11.95615147235406      0.27105390619304     12.62779585099604
  C   13.17530110084539      1.99738220485712     12.19410228404906
  H   14.07592512247195      1.39089678963532     12.10274216832524
  C   13.23876202612912      3.38640760951193     12.00956250875955
  C   12.03286016010772      4.10657081605637     12.11751645172350
  H   12.03184081891187      5.18582978409784     11.96460078024492
  C   10.82771472235443      3.47630376696066     12.41373470366901
  H   9.91505137302731      4.07467159886810     12.48632839240201
  C   14.53986907863696      4.13040095661524     11.68472574335806
  C   15.74968065690737      3.18436114566941     11.63970519509761
  H   15.90419761167929      2.67627634748823     12.60446119292321
  H   16.66074494547072      3.75948229758188     11.41701258487724
  H   15.64127571728849      2.41840756080159     10.85644982654546
  C   14.39112283186052      4.81186702632084     10.30626548092523
  H   14.19730860566761      4.06817014320362      9.51827991343648
  H   15.31554055458678      5.35250252940762     10.04990585640220
  H   13.56270698437290      5.53759938186420     10.30133196117901
  C   14.79659720512533      5.20555534252026     12.76404406594956
  H   13.96754441386273      5.92834120609619     12.81885945118755
  H   15.71609411994435      5.76308590609691     12.52692651444241
  H   14.91171247270355      4.75169984254802     13.75931780310302
  C   13.97063258647183      5.94904393523395     16.93486965940322
  H   14.29172583427379      6.87153590824674     17.42720522927493
  C   4.29558483114424      6.46882771085479     16.38733890201122
  C   4.17871203607307      8.62480508249080     15.87158699877781
  C   12.41293095143387      4.73180293638177     15.55984945685834
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  H   2.85386973101738     10.36518094732605     15.94574760375896
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  H   4.54067993216797     11.80707701255811     14.82173949389014
  C   13.20719374326042      3.58692671512518     15.67770794733545
  H   12.88736368026299      2.68807947134660     15.15361772493723
  C   6.02897646788794     10.24570271073778     14.61669181842517
  H   6.73778509063910     10.91282013009297     14.12307273679537
  C   14.75144468429550      4.80092909764340     17.05527156798804
  H   15.66512010715574      4.85247077481129     17.65077053095476
  C   6.37817911706771      8.91655990583497     14.83284361507607
  H   7.34272774112581      8.51988332992014     14.51950366172364
  C   5.42952046261056      8.10039569131231     15.47004486284096
  C   4.04548278599217      5.09748724889643     16.84066035082446
  C   5.09315746313737      3.04954801508549     17.18281584347127
  H   6.02389326200645      2.48397833516458     17.11824009855231
  C   3.91022992424540      2.46114756426527     17.63331993521614
  H   3.90333360990496      1.41631165954201     17.94605869098570
  C   2.75005948825354      3.23595194864467     17.65335357291508
  H   1.79774208559372      2.80882574196206     17.97221250166040
  C   2.81273749851976      4.57120512259835     17.24791116705914
  H   1.90538350971876      5.16995160527155     17.20992466986853
  C   2.14207547764902      7.68688635919958     17.02029334818173
  H   1.98145511713916      8.75823829367334     17.20600935990132
  H   2.12839859410201      7.19622787613473     18.00457000847047
  C   1.06892159000153      7.12301881615551     16.11217016638261
  C   -0.15504067756148      6.71722924651554     16.65814552075289
  H   -0.33040510431527      6.80486006778591     17.73458174668200
  C   -1.16554969704074      6.20173415451146     15.84077535072127
  H   -2.10457307448705      5.89936768424927     16.30382396010088
  C   -0.98949040967767      6.06857777919763     14.45384900842753
  C   0.24603668960356      6.48295163168417     13.92109247205271
  H   0.42224898769368      6.40584080623499     12.84597143853011
  C   1.25801336955531      7.00166066355836     14.72851613727594
  H   2.19850151210143      7.32184669696580     14.27219743831351
  C   -2.07117122119470      5.49757414249092     13.52846131596507
  C   -2.43156895565956      6.55284596829872     12.45958403375091
  H   -2.82238611722378      7.46907162173985     12.92798686278382
  H   -3.20504699811202      6.15518667548018     11.78441045257708
  H   -1.56018555590452      6.82827883870048     11.84572913046540
  C   -3.34854900506103      5.12197236021066     14.29585892493253
  H   -4.09435578768935      4.72072849570305     13.59367892836852
  H   -3.79748669327736      5.99609989432145     14.79255750166507
  H   -3.15743170711904      4.34761573245860     15.05547169596405
  C   -1.51969395107575      4.22974669751690     12.83944643837455
  H   -0.62529118593604      4.45134218133510     12.23621578139882
  H   -2.28037184889036      3.80345503231177     12.16716247149687
  H   -1.25103623670909      3.46370964677477     13.58394620790485 
