51
Table S3, entry 1
  C   1.02985479846337      0.01514588499130      3.55896983374414
  C   1.14906849606927      0.73235082400475      4.79405093006188
  C   1.16386378435063      2.13444034588151      4.51929254634517
  C   1.07784125370623      2.33140147549086      3.10470688725269
  C   0.73005614288384      1.01761259279408      2.50895116960175
  C   1.17175330955682      3.18022507637376      5.60266213783161
  C   0.97639416229958      2.58631237361284      7.00654899048215
  C   1.66808054861857      1.23667933547308      7.19026152024850
  C   1.14138754270113      0.20189729477244      6.19415354198279
  Fe  2.82345869854637      1.18137477870501      3.62371917305873
  C   3.92516940078050      2.52209146147257      4.03258568563741
  O   4.63114028341477      3.37477734580502      4.31192309769703
  Si  0.83063803369044      3.89385281362636      2.08054890525476
  C   -0.98408034368266      3.93571925512476      1.59327670706938
  O   0.37815012865594      0.79895979923421      1.34437919026116
  Si  0.76770975522242     -1.80960863170690      3.18604091196698
  C   -0.99477562403763     -1.98566650983989      2.56016023153937
  C   3.82392965049665      0.03766312587477      4.55921041635609
  O   4.45118516523004     -0.68166146599732      5.18633107120655
  C   1.20739397362438      5.45465073766979      3.05481783142004
  C   1.92038051764290      3.80635550755709      0.55663336230750
  C   0.97985074772646     -2.89185140509401      4.70688626989316
  C   1.99222092569512     -2.33042882344594      1.86484703561548
  C   3.42891283011584      0.84532031167345      1.96174972978577
  H   1.70097758872490     -0.72876791004712      6.26662466888970
  H   0.10396768054552     -0.04650362336257      6.44337190139192
  H   1.49822671539976      0.87099723070262      8.20451507305935
  H   2.74926418279613      1.35225833815137      7.06529620591289
  H   1.34049968356904      3.29855271308408      7.74855080616869
  H   -0.09353056106418      2.45504968743429      7.19249132843023
  H   0.36579972132269      3.88539920939309      5.39758394661070
  H   2.09086320715681      3.76505233378687      5.56097576271390
  H   -1.71154410552127     -1.70928144123866      3.33734375946673
  H   -1.19680453575644     -3.01680221275820      2.25826715475577
  H   -1.15199438737245     -1.33274256435272      1.70139905067334
  H   0.28549447793056     -2.61696768247766      5.50252214396907
  H   1.99372739589855     -2.86112964437781      5.11170826728262
  H   0.76437231349804     -3.92545543083356      4.42052431209776
  H   3.01417406885617     -2.29050832890337      2.25002957912709
  H   1.92347855207827     -1.66739140817132      1.00134401817821
  H   1.79245729650551     -3.35170959755340      1.53106132687124
  H   -1.17446809481058      4.76023155081641      0.90154124565387
  H   -1.61947294573295      4.07959024587329      2.47034392967852
  H   -1.27134245586632      3.00332052554398      1.10493831272911
  H   1.04442385253942      6.31477337066928      2.39932145825463
  H   2.23677484037167      5.49531996615115      3.41623184997375
  H   0.53963298973053      5.56333738567857      3.90993901393545
  H   1.66930695469999      4.60971536140705     -0.14017970051888
  H   1.78365913541667      2.85114255203158      0.04767112716214
  H   2.97481073652777      3.90894970061579      0.82429093312413
  O   3.78897551078517      0.63756416868339      0.90074534778800
98
Table S3, entry 2
  C       2.080307      3.987349      5.693308
  C       2.091181      2.495039      5.528965
  C       2.408000      1.604235      6.586066
  C       2.746096      2.106215      7.958997
  C       3.398955      3.485234      7.821855
  C       2.446107      4.449216      7.116617
  C       2.084062      1.763099      4.296777
  C       2.583823      0.418975      4.584051
  C       2.590473      0.292623      6.051600
  Fe      0.580831      1.005080      5.668748
  Fe     -1.572556      1.956134      6.740956
  C      -0.777743      2.219631      5.044161
  O      -0.979690      2.831803      4.046607
  O       2.901700     -0.468079      3.749254
  Si      3.336170     -1.210920      6.839720
  C       2.580551     -2.795575      6.171200
  Si      2.049068      2.351838      2.542948
  C       1.583590      4.162655      2.331599
  C      -3.574533      2.538433      7.832925
  C      -3.114918      1.169325      8.073871
  C      -3.123649      0.489109      6.813781
  C      -3.402206      1.428410      5.786697
  C      -3.554073      2.724053      6.374420
  C      -3.727402      1.033689      4.377052
  C      -3.428327     -0.439787      4.088318
  C      -3.806214     -1.347805      5.258670
  C      -3.066700     -0.989230      6.553408
  O      -3.880436      3.401068      8.697380
  Si     -3.111361      0.527294      9.810605
  C      -2.695573     -1.300102      9.962931
  Si     -4.235392      4.283555      5.643358
  C      -3.452429      5.807948      6.415516
  C      -0.962487      3.355952      7.553748
  O      -0.709392      4.316362      8.154004
  C      -0.212812      0.730597      7.364240
  O      -0.011231      0.108645      8.354301
  C      -0.008076     -0.456234      4.958274
  O      -0.259027     -1.492284      4.497396
  C      -4.873985      0.722942     10.462392
  C      -1.935609      1.523849     10.883300
  C      -4.012205      4.387717      3.782580
  C      -6.086367      4.267513      6.021581
  C       3.171984     -1.241947      8.711465
  C       5.173942     -1.173618      6.401241
  C       3.815718      2.197135      1.891999
  C       0.900034      1.286498      1.507052
  H      -3.528946     -1.519706      7.384006
  H      -2.033770     -1.336215      6.507403
  H      -4.884121     -1.266035      5.438716
  H      -3.606530     -2.390716      5.001456
  H      -3.976178     -0.747000      3.194253
  H      -2.370595     -0.562331      3.866158
  H      -3.201558      1.671731      3.668781
  H      -4.796885      1.220068      4.222490
  H      -4.960163      0.413233     11.507898
  H      -5.562376      0.111593      9.874428
  H      -5.184561      1.764367     10.368319
  H      -2.020903      1.251749     11.938393
  H      -2.160656      2.585241     10.770573
  H      -0.909591      1.352349     10.554026
  H      -2.735865     -1.588434     11.017326
  H      -1.702002     -1.517063      9.570690
  H      -3.418969     -1.917011      9.429865
  H      -4.571489      3.605128      3.269594
  H      -2.958768      4.277052      3.523711
  H      -4.370928      5.353847      3.416988
  H      -6.240021      4.096375      7.089112
  H      -6.577280      3.457127      5.478378
  H      -6.572708      5.204737      5.738689
  H      -3.545120      5.759196      7.499994
  H      -3.931279      6.721214      6.052694
  H      -2.389536      5.853168      6.168392
  H       1.859481      2.176923      8.592774
  H       3.425666      1.414170      8.450094
  H       4.326265      3.383290      7.247869
  H       3.672638      3.877229      8.804400
  H       2.886217      5.447703      7.063975
  H       1.545114      4.535783      7.719465
  H       2.816965      4.391937      4.994685
  H       1.120322      4.410092      5.392419
  H       3.465862     -2.225662      9.088435
  H       2.140553     -1.039568      9.003352
  H       3.814591     -0.502695      9.189804
  H       5.686088     -2.088934      6.709364
  H       5.666945     -0.331280      6.891171
  H       5.290766     -1.049192      5.322845
  H       3.089417     -3.670026      6.585298
  H       2.660891     -2.815824      5.084625
  H       1.522744     -2.854993      6.435055
  H       4.482656      2.838038      2.473735
  H       3.895568      2.497047      0.843202
  H       4.160280      1.167896      2.000292
  H      -0.123204      1.400717      1.867753
  H       1.185807      0.239203      1.614604
  H       0.935861      1.557476      0.448862
  H       0.565557      4.356548      2.668171
  H       1.672264      4.432210      1.275111
  H       2.258750      4.810014      2.890800
51
Table S3, entry 3
  C   0.94537889982323      0.22756373715810      6.17538896876224
  C   1.02264669923321      0.74024352156432      4.77074259919205
  C   1.04059782327786      2.11875200083259      4.47092959573292
  C   0.99129679487216      3.19934074659477      5.51834616395392
  C   0.71343487775049      2.63389368048854      6.92102205866492
  C   1.40741665670799      1.29438279985733      7.17118125856696
  C   1.07278308217061      2.29282432834648      3.03088128570575
  C   1.04307484436128      0.97074911049749      2.49975463008402
  C   1.05509180561661     -0.00878249170550      3.52940707370949
  Fe  2.79294619376632      1.20199661490097      3.71543622790180
  C   3.77058189743453     -0.02631258438042      4.46768872078711
  O   4.39597286309797     -0.85082145622930      4.97053710970493
  Si  0.75737495175820      3.89936059787479      2.10768997124751
  C   1.96836065946777      5.23033528180945      2.62045580823527
  O   0.98535838638839      0.60810680464380      1.19176998576901
  Si  0.94053332540635     -1.84817734580109      3.15237493579455
  C   0.76917335100964     -2.85264815215781      4.72881826324021
  C   3.93570387507341      2.47372046502727      4.07845254910824
  O   4.70381728975734      3.29412924692327      4.32441720842030
  H   3.58753113223368      0.96835782902601      2.46502903085215
  C   2.46865149258420     -2.38149193382725      2.19967002190143
  C   -0.59803097799977     -2.08644415676123      2.10056693223759
  C   0.86642177299397      3.62038258476760      0.24990121366736
  C   -1.00978994354384      4.41706523244352      2.48947761544164
  H   1.53199234760726     -0.68212395158053      6.29320608460570
  H   -0.09403660279175     -0.04576856762301      6.38869277738165
  H   1.19442422180404      0.95265971096938      8.18629100611807
  H   2.49166455263426      1.41935840635903      7.08914712295022
  H   1.02748674615496      3.36340863499806      7.66960011623172
  H   -0.36485692990401      2.49608129675144      7.04625823574658
  H   0.21163304606247      3.91870748493422      5.25940841910235
  H   1.92690597982963      3.76034763226211      5.52167897053866
  H   -1.49167696311846     -1.78500501478666      2.65262354473751
  H   -0.71101157349920     -3.13441287793254      1.81066226290001
  H   -0.53794526520755     -1.48325780623759      1.19399313482246
  H   -0.04018919868497     -2.48074397598831      5.35892866018678
  H   1.68864172585874     -2.85452870560918      5.31751775437561
  H   0.53731367180049     -3.88748141685386      4.46176042477749
  H   3.34888250496115     -2.38554260082848      2.84453949335070
  H   2.65655492422430     -1.69472916051099      1.37297933844785
  H   2.34071924591264     -3.38683461154446      1.78977763537892
  H   -1.26420609305841      5.32332205539434      1.93433959664043
  H   -1.16717974509579      4.61565859792912      3.55125122416371
  H   -1.70401322358839      3.63005318792854      2.18516241915716
  H   1.74450974985309      6.15611776448567      2.08447891971026
  H   2.99280669052445      4.93581671828041      2.38391494245606
  H   1.90751716570674      5.43622295910523      3.69056170159849
  H   0.65501428221953      4.56910925897194     -0.25050375530660
  H   0.11362055744086      2.91205188305396     -0.10533050853580
  H   1.85466847486085      3.29124584921475     -0.08286292055220
  H   1.20979695425140      1.36187178696363      0.63061017033493
51
Table S4, entry 1
  C   0.85338157327290     -0.01760872424414      3.56834570894740
  C   1.18014482571970      0.66839672496461      4.74468508870746
  C   1.33798498875502      2.08581456839236      4.49772932815651
  C   1.19861542208730      2.30077837900004      3.08890156191682
  C   0.80727350196510      0.98948913277919      2.49538823791755
  C   1.29117424550549      3.11144810458361      5.60697623467495
  C   1.10981261291997      2.47817271515246      6.99720371691681
  C   1.81342979018843      1.13069933299942      7.13879810741289
  C   1.26345152628477      0.11481878495158      6.13613896119384
  Fe  3.14032737966646      1.46017786684674      3.60335781862457
  C   4.07559267290401      3.00623737469843      3.76833318888702
  O   4.65559897118417      3.99799804085122      3.89347058529411
  Si  0.80112372411800      3.84693500961501      2.12584034459949
  C   -1.04622246735106      3.83914284219551      1.72400923095339
  O   0.49347002755528      0.79387925073237      1.30402964839656
  Si  0.57209539395653     -1.80641743568363      3.19309117425524
  C   -1.03463532945650     -1.98207543670967      2.21853694188454
  C   4.10187046191664      0.43341326058439      4.68393690120276
  O   4.76927902009106     -0.23813275675939      5.35224367774777
  C   1.13081377596761      5.43489570097516      3.08851364008250
  C   1.76122866436900      3.90521616838980      0.50889917839311
  C   0.43190344264893     -2.86769485109151      4.74620107787976
  C   2.00344673937971     -2.46259742213615      2.15401328687023
  C   3.78769324568319      0.79096419454864      2.09531319317658
  H   1.85345894440897     -0.80209255486267      6.15211447630944
  H   0.25165472381315     -0.17465499864406      6.44064082621903
  H   1.67264203030025      0.74381237781843      8.15100008417710
  H   2.88813264808823      1.25789423534587      6.98612449024152
  H   1.46893500057133      3.17142630686900      7.76113436888057
  H   0.04199161127946      2.32673932282233      7.18741428636512
  H   0.45464231993848      3.79147082509572      5.42926105472858
  H   2.18644670131680      3.73510844510557      5.59442909951341
  H   -1.88860804512239     -1.69380013966648      2.83724002836700
  H   -1.18881216934135     -3.01002506667320      1.87746339658151
  H   -1.00600704007392     -1.32048382716885      1.35240732681954
  H   -0.31528038503683     -2.47567661551813      5.43873207670997
  H   1.38270129739864     -2.93744336277114      5.27907254116312
  H   0.12922471674288     -3.88020090408750      4.46253344269557
  H   2.92602049712068     -2.46791553757441      2.73986597513799
  H   2.16154751057293     -1.81416436971634      1.29018321046049
  H   1.81693916363158     -3.47827759140883      1.79306501462738
  H   -1.30256440596381      4.64664216151627      1.03247308284300
  H   -1.64232017114463      3.97594637636943      2.63027831352626
  H   -1.33008895642865      2.89026857517982      1.26409625839596
  H   0.88448499603575      6.28737910986225      2.44833298372090
  H   2.17251723837772      5.53105837455016      3.40040983124895
  H   0.50269342515933      5.49922920610620      3.97777952298035
  H   1.37121099318466      4.68672029336017     -0.14876679375512
  H   1.66816014201516      2.94362720456567      0.00116464882232
  H   2.82141812109897      4.10124357860269      0.68381181549745
  O   4.25131888272485      0.34382574928601      1.13494180363073
51
Table S4, entry 2
  C   0.61245883877471     -0.02319041190889      3.63607002470377
  C   1.10502226233495      0.61258980545727      4.75846469201173
  C   1.44540804941535      2.00649515665161      4.49601413148620
  C   1.20350307770784      2.24126253811745      3.09199951919080
  C   0.67867174218390      0.96956894933889      2.54151461865872
  C   1.31255630165123      3.02513632632429      5.61873313108127
  C   1.17743568653332      2.37293160870728      7.00835280483104
  C   1.90708058620226      1.03611903657364      7.10947635863717
  C   1.31480944344599      0.02677307593614      6.12422592167840
  Fe  3.26986640789327      1.88645628228999      3.44441499452086
  C   4.05423948716297      3.42274544454054      3.64433118672524
  O   4.76001100545800      4.37056090180107      3.74741635113292
  Si  0.85826147966952      3.79534424277239      2.15430510534289
  C   -0.98056391986760      3.87016830088725      1.68812602509580
  O   0.33912012462292      0.77220582273535      1.35399862584582
  Si  0.46437213693570     -1.82090420978412      3.27647215783600
  C   -0.91914570813158     -2.13917907775450      2.03719805064944
  C   4.07092605791508      0.67581266594435      4.37769167281911
  O   4.63069257773876     -0.14263371425605      5.01952210724529
  C   1.18979300915242      5.37603393848593      3.13306135032599
  C   1.83516478404496      3.86210464413080      0.54153666839771
  C   0.08657899767402     -2.85111963527591      4.81750293202322
  C   2.09550761463904     -2.43391805732074      2.54130133536879
  C   3.59535785778893      1.15486682361074      1.90376928027797
  H   1.95583734199231     -0.85557504606127      6.05258822980859
  H   0.35341118285677     -0.33194171405379      6.50788682483761
  H   1.82411851357748      0.63896640519771      8.12524042417436
  H   2.96893510528454      1.17587166346791      6.89522048458059
  H   1.54032067619595      3.06071450736820      7.77694415954256
  H   0.11800180455928      2.19407479662183      7.22598531359124
  H   0.42269898353483      3.64090233974290      5.44757103267104
  H   2.15794771356127      3.71112839227496      5.60828036778381
  H   -1.88519526666124     -1.85891983461614      2.46804575165111
  H   -0.96707493488768     -3.19232248793887      1.74426976515343
  H   -0.75240662390143     -1.52430877505869      1.15263984061980
  H   -0.74874648562495     -2.42483626153972      5.37885797051871
  H   0.94485172889249     -2.90771321087278      5.48968704449877
  H   -0.18904104871277     -3.86994474316133      4.52798179071271
  H   2.88833329850208     -2.34103691065892      3.28862759090828
  H   2.37687837801207     -1.80560276355889      1.69362869021565
  H   2.04965756457407     -3.47567138416002      2.20869160818430
  H   -1.19129483700965      4.69403334536032      0.99990153765697
  H   -1.60122775990150      4.01040887420143      2.57782473647427
  H   -1.27757301194278      2.93624488548746      1.20609388055723
  H   0.95277393160559      6.23928558648429      2.50348661197656
  H   2.22924849546971      5.45123556508521      3.45282163670368
  H   0.55637907733979      5.42714650549562      4.02011161150011
  H   1.46575303346116      4.64287137819885     -0.12938653304026
  H   1.75033608953432      2.89599519655657      0.04021341857324
  H   2.89241352211368      4.03909876659177      0.74702053288523
  O   3.78884962662863      0.65527246554069      0.85542663137426
55
Table S4, entry 3
  C   1.06928620910575      0.04964508985644      3.55868651893132
  C   1.16966664932351      0.74491823236285      4.81233887630218
  C   1.17045054638848      2.14936350586204      4.56820116888528
  C   1.08372765152714      2.37065587566921      3.15478539704722
  C   0.77874775188903      1.07005390022212      2.52894786206132
  C   1.14868072293858      3.17252255956750      5.67357548992240
  C   0.89717868260306      2.54750494401301      7.05407225339850
  C   1.60597463054554      1.20702152165521      7.23829481225284
  C   1.13688718896997      0.18544039016081      6.20113784964229
  Fe  2.83823897792719      1.24846481311909      3.68114378297515
  C   3.90704537563606      2.60892866420387      4.05688233224481
  O   4.57369011432443      3.49398530598521      4.35144976210541
  Si  0.91898546842586      3.94782194226189      2.15737208235938
  C   -0.87289740500585      4.10225686892813      1.60669527255600
  O   0.48560337699277      0.88039109815565      1.33719191187104
  Si  0.98574389954633     -1.79260497423313      3.20206491098213
  C   -0.36994352716354     -2.09836460478985      1.94113614811574
  C   3.85219684719183      0.13076682245001      4.61212582170687
  O   4.47209566290622     -0.56994087970935      5.27616703591578
  C   1.34396491277172      5.47328028008308      3.17153168130806
  C   2.04119036110547      3.87033705942359      0.65299293896416
  C   0.59343311675276     -2.77061950028087      4.76195470145790
  C   2.60741440289153     -2.44498100664925      2.50129183688564
  N   3.44085483034401      0.86220174976470      1.88726535472515
  H   1.71892380142800     -0.73149824538307      6.27242612117698
  H   0.09991043743692     -0.09538194284812      6.41539081972227
  H   1.40283468197890      0.81595377803791      8.23738388003234
  H   2.68857261715757      1.34514070371773      7.15803288316370
  H   1.21236009176942      3.24961275738627      7.82805551063228
  H   -0.17806010779335      2.39249275811633      7.18685294064988
  H   0.35996967362512      3.89411283349540      5.45777877463572
  H   2.07683945631932      3.74478450223070      5.68422800963960
  H   -1.34534964688292     -1.80009423562360      2.33376941965994
  H   -0.41300410272548     -3.15887409418307      1.67842739535772
  H   -0.17180282152077     -1.51146817587906      1.04499573557207
  H   -0.25876056079887     -2.34810937147953      5.29778002406335
  H   1.44023244463480     -2.81231205274503      5.44877833520049
  H   0.33720231683141     -3.79557458356003      4.47861875232029
  H   3.41904878288007     -2.36107772923910      3.22638384159397
  H   2.90530363539596     -1.90376191457920      1.60426784448210
  H   2.49916487220455     -3.50040543086568      2.23583948880827
  H   -0.99838065546724      4.95337792846636      0.93207040021866
  H   -1.53227043927119      4.25217455717259      2.46496436760182
  H   -1.18717409904688      3.19831834593306      1.08184768193037
  H   1.23840969710898      6.35483384053833      2.53278724030358
  H   2.36578087386562      5.45488528647457      3.55604723883834
  H   0.66474766466564      5.59546073734974      4.01585638750219
  H   1.86690301828687      4.72798435602430     -0.00161207080827
  H   1.84820478075407      2.95630284105000      0.09050629630425
  H   3.09228638456953      3.87608688005631      0.95088599771780
  C   3.54346431300937      0.55348848414017      0.78946429481260
  C   3.62439672845657      0.12668996940848     -0.59117772753755
  H   3.40453859039607      0.96557926687455     -1.25191509687834
  H   2.88991207773974     -0.66070710268784     -0.76320876920412
  H   4.62047904505438     -0.25964460548147     -0.80941182012889
55
Table S4, entry 4 
  C   1.11137622816066      0.13473832252560      3.47017706225764
  C   1.20987155163115      0.78401857136603      4.77150090574508
  C   1.09490167181308      2.17708632582158      4.60576223963985
  C   0.95507510877207      2.45742974369272      3.18868003114554
  C   0.82537153255132      1.17887624492271      2.49012491092971
  C   1.09245453240843      3.15042017333787      5.75367891204981
  C   1.07099206806263      2.43904157133175      7.11670980594590
  C   1.89623979726927      1.15198499374154      7.13686217748076
  C   1.35659878153887      0.14521058718908      6.11873513037315
  Fe  2.79367170028626      1.46322312786635      3.57406148181020
  C   3.80018367804249      2.88629474797016      3.64525109308967
  O   4.43854894158730      3.84900322929589      3.77596107537466
  Si  0.71538003663936      4.04199168051628      2.24499807993628
  C   -1.06302406923004      4.11556071380495      1.62634571079943
  O   0.64002247168219      1.03540185887282      1.24063164466073
  Si  0.97028840678647     -1.69142258402910      3.12168878451497
  C   0.11368439881300     -1.96461097558301      1.46679205319271
  C   4.07650220245444      0.39931525269198      4.10443142764390
  O   4.92597731678027     -0.26509053429073      4.53299023797361
  C   1.00110334977897      5.56384843868779      3.31726938675914
  C   1.88350260414937      4.10646996325565      0.77124702371611
  C   -0.09617273019457     -2.49644816052850      4.45983152135484
  C   2.61951396788923     -2.60282760254604      3.09865926040405
  N   5.71944781113828     -0.63249146821258      1.09532034535064
  H   2.00468708788452     -0.73178947756554      6.06255577298463
  H   0.37900947533076     -0.21896357291246      6.45741629169282
  H   1.86924559405175      0.71259690801598      8.13729287102047
  H   2.94039718193874      1.37837452612715      6.90131245998886
  H   1.42489167061578      3.12554948641809      7.88956998006320
  H   0.03730662269308      2.18208072499925      7.37158969478292
  H   0.21583133526872      3.79934139576922      5.67774275979815
  H   1.95645603315662      3.81551447497578      5.68909441671566
  H   -0.82336697753176     -1.40745281636624      1.42335809063199
  H   -0.10143265077106     -3.02820118178491      1.32502188219440
  H   0.73335763924755     -1.61149015381969      0.64439670876120
  H   -1.03483128173025     -1.95280620927799      4.59294992849963
  H   0.41755416836503     -2.51894477491927      5.42253647989086
  H   -0.33997405926330     -3.52636961864426      4.18348239467458
  H   3.06704699217501     -2.63448559865623      4.09480049771264
  H   3.33735404093860     -2.11906694118510      2.43591547319098
  H   2.47682188009370     -3.63221309644827      2.75598413052436
  H   -1.20746241916733      4.94775346870000      0.93199392402308
  H   -1.75910080706490      4.24543759555081      2.45900210966402
  H   -1.31307263228034      3.18813298422798      1.10671713589281
  H   0.82324489929806      6.46034472250554      2.71589490618602
  H   2.02173916651832      5.60816373336068      3.70316789771010
  H   0.31709698637326      5.59149755829563      4.16701165460145
  H   1.62641099244367      4.92086387912684      0.08896557696224
  H   1.82475133833081      3.15913697622965      0.23340229063656
  H   2.91372954254246      4.24898675940599      1.10608453574639
  C   4.67588500155644     -0.46759037748397      0.63833016517182
  C   3.37047624998433     -0.28218942100631      0.03204786907508
  H   3.47911101629006      0.29582882602386     -0.88586329267227
  H   2.67955195619905      0.23901144743809      0.70041964704249
  H   2.94867259770218     -1.25665644880108     -0.21648455531541
49
Table S4, entry 5
  C   0.96419188426291      0.02045222325689      3.58808945551357
  C   1.13322586451529      0.73497555066761      4.84333179879086
  C   1.11243076402575      2.12025750027085      4.58559279995973
  C   0.96003399682310      2.32373121532611      3.15381853386568
  C   0.73269979797628      1.01451190247058      2.54524309374717
  C   1.19355920790315      3.16360867456920      5.66773515334320
  C   1.09134937232647      2.54696780877531      7.07067944656427
  C   1.82624576302703      1.21243017664644      7.19087777266278
  C   1.24883862176099      0.17398580254921      6.22687223505173
  Fe  2.73303785348201      1.22395678235536      3.57373947526679
  C   3.81122147906253      2.59601574911658      3.60746855994927
  O   4.47016636578159      3.54853406674585      3.70560754616882
  Si  0.75069969685384      3.86465663858474      2.13109564254760
  C   -1.04256236039925      3.95449875723757      1.55638874836027
  O   0.50705805965653      0.78544162336053      1.31551950273017
  Si  0.71971307261925     -1.78592403225305      3.21748320513573
  C   -0.89346904520240     -1.97131427063609      2.25715685049959
  C   3.92178494787868      0.03341330320574      4.05975915580018
  O   4.69123128082209     -0.75281205079656      4.43618171126133
  C   1.11102718436963      5.43665625646135      3.10607487964865
  C   1.87139825940684      3.81571899837992      0.62035119579939
  C   0.57420713040962     -2.82592800179700      4.78474273484596
  C   2.14523593933435     -2.45803500607334      2.18641516790754
  H   1.85793521820764     -0.73042448229710      6.22998589960416
  H   0.25379556762160     -0.12802172405146      6.57688369717626
  H   1.74989693887767      0.83956013880191      8.21544258631822
  H   2.88827778702803      1.35681655068937      6.96899335643497
  H   1.47560169207208      3.25573095164587      7.80802927306648
  H   0.03634514446204      2.38027612517411      7.31299840010048
  H   0.38363705736441      3.88547910922948      5.53884125695420
  H   2.11845927301464      3.73676683655540      5.57400306190359
  H   -1.74260854085597     -1.67589581293804      2.87971938901757
  H   -1.05040002488448     -3.00269235494675      1.92892230017807
  H   -0.86860949742674     -1.31626719746936      1.38616447006721
  H   -0.17649763409918     -2.42094534008824      5.46617900841516
  H   1.52037897448972     -2.89291907202523      5.32570765510383
  H   0.26746983564237     -3.84055662088823      4.51287728521857
  H   3.05712860612051     -2.50955892322960      2.78508666778569
  H   2.33407272024373     -1.79683628793998      1.33829262558477
  H   1.92850385950163     -3.45905663410049      1.80208717832136
  H   -1.18463257684357      4.74737603246172      0.81707699923002
  H   -1.71133715551859      4.15314330125903      2.39778174280261
  H   -1.33008992185558      3.00398356786276      1.10169969904833
  H   0.95571108680136      6.30170763550978      2.45475786827260
  H   2.13807923714933      5.46696059189049      3.47576361572435
  H   0.44043088932889      5.53914152371978      3.96038348444113
  H   1.62754614603699      4.61716430394837     -0.08217520827226
  H   1.75097069448192      2.85552323664647      0.11608005597181
  H   2.91851848634320      3.92432687615611      0.91376296611052
49
Table S4, entry 6
  C   0.97591537683594      0.04582455981295      3.60015495902314
  C   1.15168442013792      0.74820102389230      4.85873940589902
  C   1.16134765241986      2.14009234003984      4.61584210730951
  C   1.04541940400268      2.34592753878034      3.18951493052981
  C   0.82733752069588      1.04175470751955      2.56001175813428
  C   1.22050399398079      3.17051526249266      5.71340620690926
  C   1.01313233961592      2.54321367786924      7.10066295653186
  C   1.71409118114438      1.19301193183399      7.25248857262034
  C   1.18605705179824      0.17304670208343      6.24166713294937
  Fe  2.80449848080409      1.23377731526543      3.67455368225492
  C   3.98200645006909      2.32058276266287      3.08704176470883
  O   4.78939776606996      3.12474341081891      2.73364897073646
  Si  0.76826233634281      3.86862791291288      2.17838059817609
  C   -1.04635362155430      3.89699080797405      1.64142759091474
  O   0.55653836419098      0.83722964802843      1.31953477200268
  Si  0.73911982098866     -1.74033104784269      3.22036565213736
  C   -0.86103266652879     -1.93786048012048      2.23001517266481
  C   3.96244848672911      0.09432394861498      4.21101298180280
  O   4.74598563119007     -0.71556771824867      4.58658480974865
  C   1.06883729966051      5.46920314727571      3.13739469201728
  C   1.83045430689097      3.89428882484908      0.62304351986597
  C   0.55872716693836     -2.81022273083659      4.77066916874023
  C   2.17298227385990     -2.44338658047173      2.21646903978816
  H   1.79088084099348     -0.73441102130700      6.27263953349558
  H   0.17126246495992     -0.12890240882238      6.53701506047225
  H   1.56694846070192      0.81255710558601      8.26802172710770
  H   2.78917856516600      1.32146800239991      7.09512613346980
  H   1.35908383080084      3.23620462782511      7.87285170695434
  H   -0.05960447194391      2.39418163767931      7.27072191015866
  H   0.44901767491852      3.93047559018731      5.55726993359592
  H   2.17403554014520      3.70322183289089      5.68257497709869
  H   -1.72461874729033     -1.69562665642749      2.85667195937096
  H   -0.99112051463223     -2.95264357245098      1.84208838478193
  H   -0.83652498509336     -1.23002339786976      1.40028706734254
  H   -0.20376545043727     -2.41363219250787      5.44446856785745
  H   1.49455172078276     -2.88226952626176      5.32932750675559
  H   0.25732407384494     -3.82180708451625      4.48015360859111
  H   3.07776010776529     -2.45662235058150      2.82817635424190
  H   2.36176457819887     -1.79879693040174      1.35596307447021
  H   1.97277836958748     -3.45834555663751      1.85826316461057
  H   -1.23910090501035      4.66905266536864      0.89102901548212
  H   -1.70413084513451      4.08433778763613      2.49460865280915
  H   -1.30143996781950      2.92491909758644      1.21261479078684
  H   0.88114034804867      6.32566086884885      2.48273066361456
  H   2.09354803077912      5.53639746490676      3.51010133193336
  H   0.39472109972787      5.55039391582525      3.99172262375622
  H   1.52050819014006      4.68587171329082     -0.06501399445221
  H   1.72855116689992      2.92847920561298      0.12494797887046
  H   2.88179878761751      4.04245421693331      0.87857782135879
50
Table S4, entry 7
  C   0.96095309024944     -0.05142473812549      3.58538510856570
  C   1.08416866823763      0.73928446469396      4.85056651222236
  C   1.10321068634420      2.18729806024617      4.84280269343851
  C   0.91938919421369      2.98517934253983      3.58060250412878
  C   1.13252502258786      2.13513159925937      2.32140544929271
  C   0.43935971967893      0.77666157599995      2.40784118812055
  C   1.33515138279812      2.64747961392831      6.15390195595841
  C   1.55078439455944      1.43961750523589      7.00143581891771
  C   1.29594979593066      0.25656408665651      6.16053142376374
  Fe  -0.46865698467518      1.48077726653858      6.13245832642353
  H   -1.11607125084935      0.49305446634366      7.05259102139040
  Si  1.67650479429711     -1.46282417564142      6.82615304464488
  C   0.48107015162785     -1.93528334652869      8.18745882365526
  Si  1.82921400244820      4.32107722980839      6.87590907242757
  C   0.77491525178320      4.70872799986579      8.37469156392391
  O   1.81804231492260      1.44706850210846      8.22085692039239
  C   -1.55310930614957      2.73113049142840      6.78400423497798
  O   -2.30036070911629      3.50356481219467      7.17333029999638
  C   -1.73881900692207      0.88833059566131      5.04029602670295
  O   -2.60097073737536      0.43770025585677      4.43665427289225
  C   3.62741674763783      4.10622330120472      7.37392382527365
  C   1.70134812760199      5.70722091257413      5.62060461528004
  C   3.43023120955230     -1.35566973082973      7.49041100941993
  C   1.63492309815416     -2.76404614279080      5.47286922277406
  H   0.34687397644873     -0.93683695200595      3.74478276652920
  H   1.96408743135670     -0.41822286636345      3.34353030270692
  H   0.60800517133365      0.21608784601040      1.48655538180982
  H   -0.64065215432137      0.92040148254433      2.49710389932904
  H   0.76462731095883      2.68792853839059      1.45511024099228
  H   2.20471451582295      1.97838605052809      2.16827223548792
  H   1.61265621230785      3.82518552180688      3.57750594641808
  H   -0.08322018614982      3.41824829765741      3.56865902937462
  H   4.12387014034523     -1.06289257697509      6.69807093899378
  H   3.75015416025839     -2.32344230238368      7.88540462034211
  H   3.49434746335075     -0.61563690063941      8.28864759936794
  H   2.31709993387003     -2.52313212606687      4.65564893116817
  H   0.63591613906678     -2.90360030516151      5.05511226896578
  H   1.95530413810114     -3.71618279403911      5.90584885177566
  H   -0.52197447269449     -2.08958027481443      7.78372570780912
  H   0.43118955829330     -1.15193552439911      8.94514047310529
  H   0.80533677551106     -2.86173655518524      8.66902882263638
  H   4.02711211197340      5.04313583067176      7.77005548479178
  H   4.23400296589504      3.80835822090139      6.51518156181685
  H   3.72127104618115      3.33685196598555      8.14108812698367
  H   1.97683789597725      6.64390753701939      6.11344983986977
  H   0.69053071940246      5.81592631670531      5.22209471786536
  H   2.38552128779269      5.55888907735839      4.78341160864585
  H   1.23280944669411      5.51816686488324      8.94901702355472
  H   0.69578605848518      3.83300325420615      9.01976925485870
  H   -0.22918830379838      5.02600642513618      8.08859643021746
50
Table S4, entry 8 
  C   0.94665262918672      0.01870091924739      3.55098389048528
  C   1.09209850886669      0.77825159986315      4.83500723689615
  C   1.13448620923057      2.19203470331564      4.87542681812602
  C   1.08111036539898      3.05250261862351      3.64127933914317
  C   1.10461919616994      2.22534146772477      2.34408135985949
  C   0.34349874423995      0.90414199438600      2.45838981456322
  C   1.31358042037497      2.61244169016882      6.24371170796682
  C   1.55571102852217      1.40838617776479      7.04570745573785
  C   1.25931522749092      0.26781439065767      6.17568012049258
  Fe  -0.49862097839746      1.47435140610046      5.97128377823382
  H   -1.03972242574972      1.45274042920256      7.38455269420075
  Si  1.64744245020831     -1.43796657817627      6.79935779045363
  C   0.57389752619567     -1.87387197572801      8.27769664839179
  Si  1.79713092593813      4.25105491497604      6.97637288373176
  C   0.77369928939172      4.62889405171527      8.50538001761933
  O   1.89702300580106      1.36580495735287      8.25786365918479
  C   -1.60082261320000      2.74934793668818      5.54694819974559
  O   -2.33509964030845      3.59157852454786      5.24214890455762
  C   -1.61047131682647      0.21700175937087      5.52073047903878
  O   -2.34665361802353     -0.62011464260968      5.20736592296244
  C   3.61693974131643      4.10740912289486      7.45151745560266
  C   1.64743000727674      5.69470850490626      5.77341273659180
  C   3.45892403817260     -1.41666149617820      7.32133531416171
  C   1.44863717135968     -2.77447321946419      5.48582035273647
  H   0.34258668676875     -0.87646648613193      3.69847670022317
  H   1.93527704770810     -0.32924681140819      3.22726904422889
  H   0.37671105798928      0.37694686720958      1.50190521788325
  H   -0.70730663700972      1.10070947784249      2.69127329626675
  H   0.69927066906627      2.82546744359272      1.52608402139068
  H   2.14284693840608      1.99608913995755      2.08263632226194
  H   1.93845654851893      3.72854890904246      3.64636343942437
  H   0.20048858989048      3.69737719203549      3.66475558094916
  H   4.10115192028004     -1.21192468836660      6.46019215233691
  H   3.76699634033023     -2.36865149330010      7.76230368368048
  H   3.60878229695382     -0.62130873632890      8.05293782812968
  H   2.08351084252375     -2.58070600910498      4.61879998526004
  H   0.41728955450641     -2.86408446265156      5.13660051861643
  H   1.74652821944275     -3.73624427803006      5.91434039439017
  H   -0.46310426280443     -2.03470923892799      7.97248629148154
  H   0.60129494271975     -1.05079197818360      8.99364319366392
  H   0.93166870324992     -2.78087175169307      8.77319802010494
  H   3.98806423765137      5.02603803586801      7.91410000857954
  H   4.22477924370521      3.89860284172905      6.56664776930506
  H   3.74591575262072      3.28070170685490      8.15150190329204
  H   1.93436251955372      6.61514631680879      6.29079102843557
  H   0.63092377762647      5.81898731066445      5.39311082429425
  H   2.31403007878404      5.57394670860866      4.91727270129833
  H   1.19124461530016      5.47355373120096      9.06051672240201
  H   0.76428039821087      3.75243346746164      9.15459453836608
  H   -0.25666697462862      4.87116552789957      8.23364123325119
50
Table S4, entry 9
  C   1.49620353530737      0.10096007026390      6.11297574727744
  C   1.19671071705472      0.71082029400264      4.77687859575883
  C   1.12364515900496      2.09975672569681      4.57533986476968
  C   1.29917369335369      3.10594774532067      5.67956659038722
  C   1.39844084471782      2.42860090384530      7.05566375661702
  C   2.19211427389833      1.12218213162689      7.01641008722086
  C   0.83748750250044      2.35046355457730      3.16835138342715
  C   0.64446659750251      1.06745853960925      2.58844571181596
  C   0.92513007605587      0.02435333884564      3.51428507740860
  Fe  2.67387042657721      1.26362401582874      3.35402786945230
  C   3.93431934171924      0.12054244372210      3.80239681520157
  O   4.74715461095902     -0.60781496912098      4.17674361975122
  Si  0.69127780981229     -1.82762038695124      3.26325522983867
  C   2.31092277335688     -2.74574473993687      3.02887585330259
  Si  0.57732430324909      3.94279811505476      2.19422662180494
  C   1.64619621652753      3.91738380630994      0.64771563487697
  O   0.29906517437297      0.94961554693567      1.27594113723778
  C   3.73554245555290      2.66159477318636      3.34522307457817
  O   4.37904415834051      3.61540606206003      3.43688465338467
  C   -1.23505973022959      4.04493535299315      1.71051220785857
  C   1.01154171602347      5.44506892885258      3.22947155904961
  C   -0.35204839677097     -2.09008894674911      1.71427250809106
  C   -0.22345951922087     -2.52567259471927      4.74891210708055
  H   2.10605570837046     -0.79723795821042      6.00069366166331
  H   0.56056228719321     -0.21696984404585      6.58486269096192
  H   2.29028802862420      0.71260887419422      8.02385659545094
  H   3.20147202577422      1.31369755546273      6.64023398873609
  H   1.84660375569582      3.12433839046265      7.76748437239325
  H   0.39091257370392      2.20634444233980      7.42136780903121
  H   0.45417049636212      3.79731925729054      5.67678542807493
  H   2.18681448635799      3.71571344481025      5.50023477632632
  H   -1.26277320072026     -1.48801066991432      1.71031562920732
  H   -0.65261378577098     -3.14015054156942      1.66932201505408
  H   0.21157865533832     -1.89587387027512      0.79547623547198
  H   -1.10128037184587     -1.92500511096045      4.99565425562622
  H   0.42041045072186     -2.56584329069792      5.62834638831435
  H   -0.56004368531318     -3.54253635380296      4.53019436770570
  H   2.90195636348613     -2.76950413113924      3.94601841515911
  H   2.91547710873284     -2.28050742055365      2.24837729865655
  H   2.10564641779505     -3.77754224344602      2.72968458032080
  H   -1.40362520527807      4.89391857896728      1.04320982598372
  H   -1.86674184101327      4.17709199411001      2.59192324613985
  H   -1.55058647322233      3.13785799771719      1.19118345666303
  H   0.84263403719389      6.34244957956702      2.62806099222672
  H   2.05590932694852      5.44106200125272      3.54682824120965
  H   0.38527499006587      5.51586406998632      4.11929483702172
  H   1.38376289947556      4.74895660764725     -0.01099421008262
  H   1.50972533735742      2.98550440766101      0.09745122587293
  H   2.70307940573213      4.01207195485836      0.90653731191720
  H   0.28293946856906      0.01788356703378      1.01956485870234
50
Table S4, entry 10
  C   1.68413959073775      0.08175006410180      6.10350591859175
  C   1.35438857251393      0.70816632890077      4.78050233827517
  C   1.27986610511060      2.10475183496272      4.59906414250118
  C   1.49914205937976      3.09548381791296      5.71192736358541
  C   1.58790567611211      2.39868385892886      7.07807355323075
  C   2.38314005148613      1.09372376986960      7.01548695499340
  C   0.92657413212934      2.36989115571032      3.22246843718165
  C   0.75920434471824      1.09537229369367      2.60903039383054
  C   1.02538798310716      0.04523854998052      3.53111152748686
  Fe  2.75724260927478      1.26979691368419      3.29253381183657
  C   4.00239628297976      0.09699169339927      3.40119146508915
  O   4.85333231766601     -0.71425933266783      3.50312014529354
  Si  0.65760114182829     -1.76406446430436      3.29661710987529
  C   2.06848368876809     -2.92320416241218      3.73805984655532
  Si  0.47645515090898      3.94044874982392      2.31806086445152
  C   1.51918796225580      4.14616201001330      0.76880375335507
  O   0.26357761454149      0.97860636917551      1.32342299925662
  C   3.87980477111510      2.44470835865661      2.75016240197522
  O   4.66822968747806      3.26217394717684      2.42106660446393
  C   -1.33780220184697      3.79863740431702      1.82323690384822
  C   0.66007989489626      5.47364909971991      3.39332997103718
  C   0.17319635069401     -2.13432288369627      1.51039283741874
  C   -0.81018903263558     -2.14440217758682      4.41271944903608
  H   2.30624731175773     -0.80419848032665      5.96737390053560
  H   0.76250184569746     -0.25775653296012      6.59354648364762
  H   2.49723305722538      0.67313744525913      8.01807638510236
  H   3.38347246334839      1.29614278161857      6.62233494290027
  H   2.02958555152962      3.08147282329618      7.80807477708518
  H   0.57701877067929      2.16894717872259      7.43362107895645
  H   0.67979600703678      3.81789454928922      5.73268003866608
  H   2.40880054316753      3.67188545181747      5.53009147574275
  H   -0.69981214193576     -1.56292405432105      1.19021833897156
  H   -0.07706022633164     -3.19510093380566      1.41989924046637
  H   0.99719150711203     -1.93991994856464      0.81720043264660
  H   -1.64898204185545     -1.48463632886744      4.17679950166826
  H   -0.54125256962573     -1.98268309540810      5.45942404628194
  H   -1.14733629876634     -3.17850051325112      4.30135861262995
  H   2.37351304008449     -2.83009257637096      4.78223838498266
  H   2.94454072515653     -2.73268627032943      3.11686200804404
  H   1.74067971822620     -3.95354612308097      3.57003186507057
  H   -1.68434420627228      4.71096583988003      1.33022155557298
  H   -1.96483500018824      3.62302507316492      2.70129746867266
  H   -1.47988631610513      2.96257762116183      1.13651179693204
  H   0.38725610170268      6.35291014465561      2.80265663926231
  H   1.68311243355354      5.60524199346046      3.75217862656526
  H   0.00008048643707      5.43779581907461      4.26202767449218
  H   1.11967596684158      4.93859846304290      0.13027841064467
  H   1.52525782869022      3.21270631085050      0.20364254089625
  H   2.55094955230491      4.39215037252918      1.02655838504000
  H   0.61192413731007      0.17068179010261      0.92925059535427
52
Table S4, entry 11
  C   1.54733458487278      0.14049612428249      6.09457153801686
  C   1.31244309543315      0.72215887773936      4.73337371741094
  C   1.23388249612666      2.12544042229915      4.52010519991844
  C   1.41104827883461      3.13546743104623      5.62014101046079
  C   1.44625714695851      2.47851195514181      7.00729473488054
  C   2.21805203199555      1.16020412077422      7.01684589167265
  C   0.96411151645261      2.35268735818177      3.14200362020189
  C   0.70610593838627      1.03422162789585      2.58958340968513
  C   0.87692763728971      0.01470281772914      3.53474580681127
  Fe  2.91512766704735      1.29751947150368      3.32239768348692
  C   3.45869671983667      1.14542832802383      1.62769673391653
  O   3.78542347739627      1.03241879853744      0.53357086387570
  Si  0.60643983476223     -1.82001277466514      3.30936248392901
  C   2.20726175785804     -2.76763070295142      3.03996171148527
  Si  0.58210601982757      3.92086914892789      2.17834987457625
  C   1.70790516149585      4.04617484774459      0.68081577583625
  O   0.32130290467042      0.92370106740756      1.29631416280555
  C   4.04638068107486      2.69377172338022      3.85622330805705
  O   4.83974846274040      3.45319345727063      4.18206386420052
  C   3.95116809097014     -0.00464853523586      3.94959507047965
  O   4.60375832919077     -0.83480541400051      4.40088936824430
  C   -1.21200759210898      3.81862585622413      1.62592484478221
  C   0.79306477423394      5.45887337031667      3.23434706604034
  C   -0.46002841376666     -2.07577966249919      1.77319145015804
  C   -0.28191635096795     -2.51008447812032      4.81478032593701
  H   2.12982579812961     -0.78053681329987      6.03652042713044
  H   0.57759962393601     -0.13809006782265      6.52103597439110
  H   2.25879423738939      0.75868886160067      8.03118904713238
  H   3.24932227489405      1.33147383128035      6.69274139316237
  H   1.87876586930769      3.17741181843626      7.72567111540770
  H   0.42182548675030      2.27874518938288      7.33746278511596
  H   0.58850085990804      3.85006158310286      5.58221061128390
  H   2.31936138064571      3.72194854684849      5.46442089385368
  H   -1.35784516468995     -1.45454532943283      1.76924720497599
  H   -0.78276464302728     -3.11945901761110      1.73700355599158
  H   0.10066164163996     -1.90320467394606      0.84755442034187
  H   -1.17102394579252     -1.92325381628652      5.05459308894438
  H   0.37002016846951     -2.51406086443129      5.68949331937155
  H   -0.59586930847185     -3.53943628088379      4.62228132272676
  H   2.80865310687805     -2.81772248725233      3.94863246314618
  H   2.81270845529945     -2.29999439639921      2.26094722181675
  H   1.98013561979484     -3.78955624361364      2.72382567390997
  H   -1.51246989202416      4.74264067499411      1.12514043331194
  H   -1.87125118656201      3.66286033417759      2.48328420193661
  H   -1.35820671193722      2.98996338703017      0.93166986503870
  H   0.57847953478789      6.33181761246741      2.61141996331699
  H   1.80682029192951      5.56137888526995      3.62639586564221
  H   0.09983169332725      5.47459052039368      4.07654376502599
  H   1.40400457118771      4.87930764596640      0.04201512558703
  H   1.67607548858559      3.13074895857039      0.08828706277927
  H   2.74165418277471      4.21460660536241      0.99221302379652
  H   0.21436531625900     -0.00675370085851      1.05661365799311
52
Table S4, entry 12
  C   1.52105208641818      0.04429447844167      6.03104317651661
  C   1.29570750952547      0.66237258541805      4.68488045057760
  C   1.34720715895901      2.05558157035693      4.48164065152091
  C   1.39419817594247      3.05114928763334      5.61913277750528
  C   1.35824500705370      2.35826885446201      6.99110820941965
  C   2.13423205304305      1.04322960229614      7.01274011756340
  C   1.04762650296648      2.28998877641191      3.08675855891767
  C   0.53084875634169      1.01025683201589      2.60366277659397
  C   0.63515179936671      0.00821431893791      3.54046018556333
  Fe  3.16054479818483      1.62719009842472      3.47269804338645
  C   3.37040735314509      0.77086709785263      1.95136694973114
  O   3.59960098475651      0.28946252127841      0.91239390035458
  Si  0.49991059938063     -1.81092347426393      3.27518603392747
  C   2.19489544882217     -2.55025936575717      2.89262801000011
  Si  0.70789604291738      3.87326825908090      2.16633212217535
  C   1.73706240542214      3.97223371041523      0.59186424072806
  O   0.12835882399314      0.91424338333783      1.30475324528336
  C   4.02650554026712      3.14207946882282      3.64112130594856
  O   4.68276674395517      4.10937862527600      3.69354165392543
  C   4.26356100041817      0.63468439555424      4.37511987897978
  O   4.93110412291283     -0.08738986153312      5.00224938139580
  C   -1.11784976047192      3.92582722803018      1.68486132818324
  C   1.06758413426390      5.39866187147881      3.20891132600399
  C   -0.64294379009284     -2.14549912046392      1.80523757949212
  C   -0.24302431969004     -2.68102473765924      4.77562996227301
  H   2.14371745433976     -0.85113243355981      5.95127479508768
  H   0.55577330270208     -0.29633220842822      6.42672417975850
  H   2.12083345074224      0.61734017021646      8.01920738029716
  H   3.17809311772030      1.22867458825389      6.74928592543461
  H   1.74566369778476      3.03947189241836      7.75265117346177
  H   0.31846823935998      2.14254752427779      7.26041837220367
  H   0.52808985214026      3.71393190532832      5.54412262036195
  H   2.27160498797260      3.69356926306055      5.54641766022033
  H   -1.58397088215525     -1.59670481770602      1.89436969212460
  H   -0.88678319616633     -3.20994491891807      1.75617367854037
  H   -0.17642561942953     -1.89458438275465      0.84611040524804
  H   -1.17951641742654     -2.20283548546585      5.07285781586551
  H   0.43470374350320     -2.65264659612245      5.63001089532452
  H   -0.45584527630229     -3.72807448039708      4.54237158409116
  H   2.86579965600848     -2.44487866930513      3.74840493214392
  H   2.64842119555815     -2.01660714235257      2.05548884215057
  H   2.13109493185609     -3.61027457421892      2.62997995240201
  H   -1.37017358253804      4.86851958507336      1.19117876549175
  H   -1.75260192898967      3.82075299653502      2.56845550467374
  H   -1.35445457495767      3.10813711334020      1.00200963970846
  H   0.88761015391504      6.29055818402288      2.60160413980744
  H   2.10190872888775      5.42264622916996      3.55564146683317
  H   0.41664955783148      5.45256476516058      4.08249988659277
  H   1.40363596183329      4.79120264937593     -0.05126898401075
  H   1.65783466359563      3.03765638290193      0.03314875794307
  H   2.78979989974520      4.12970306623637      0.83729185765739
  H   -0.12201129533193      0.00171898800897      1.11081019461971
51
Table S4, entry 13
  C   0.94537889982323      0.22756373715810      6.17538896876224
  C   1.02264669923321      0.74024352156432      4.77074259919205
  C   1.04059782327786      2.11875200083259      4.47092959573292
  C   0.99129679487216      3.19934074659477      5.51834616395392
  C   0.71343487775049      2.63389368048854      6.92102205866492
  C   1.40741665670799      1.29438279985733      7.17118125856696
  C   1.07278308217061      2.29282432834648      3.03088128570575
  C   1.04307484436128      0.97074911049749      2.49975463008402
  C   1.05509180561661     -0.00878249170550      3.52940707370949
  Fe  2.79294619376632      1.20199661490097      3.71543622790180
  C   3.77058189743453     -0.02631258438042      4.46768872078711
  O   4.39597286309797     -0.85082145622930      4.97053710970493
  Si  0.75737495175820      3.89936059787479      2.10768997124751
  C   1.96836065946777      5.23033528180945      2.62045580823527
  O   0.98535838638839      0.60810680464380      1.19176998576901
  Si  0.94053332540635     -1.84817734580109      3.15237493579455
  C   0.76917335100964     -2.85264815215781      4.72881826324021
  C   3.93570387507341      2.47372046502727      4.07845254910824
  O   4.70381728975734      3.29412924692327      4.32441720842030
  H   3.58753113223368      0.96835782902601      2.46502903085215
  C   2.46865149258420     -2.38149193382725      2.19967002190143
  C   -0.59803097799977     -2.08644415676123      2.10056693223759
  C   0.86642177299397      3.62038258476760      0.24990121366736
  C   -1.00978994354384      4.41706523244352      2.48947761544164
  H   1.53199234760726     -0.68212395158053      6.29320608460570
  H   -0.09403660279175     -0.04576856762301      6.38869277738165
  H   1.19442422180404      0.95265971096938      8.18629100611807
  H   2.49166455263426      1.41935840635903      7.08914712295022
  H   1.02748674615496      3.36340863499806      7.66960011623172
  H   -0.36485692990401      2.49608129675144      7.04625823574658
  H   0.21163304606247      3.91870748493422      5.25940841910235
  H   1.92690597982963      3.76034763226211      5.52167897053866
  H   -1.49167696311846     -1.78500501478666      2.65262354473751
  H   -0.71101157349920     -3.13441287793254      1.81066226290001
  H   -0.53794526520755     -1.48325780623759      1.19399313482246
  H   -0.04018919868497     -2.48074397598831      5.35892866018678
  H   1.68864172585874     -2.85452870560918      5.31751775437561
  H   0.53731367180049     -3.88748141685386      4.46176042477749
  H   3.34888250496115     -2.38554260082848      2.84453949335070
  H   2.65655492422430     -1.69472916051099      1.37297933844785
  H   2.34071924591264     -3.38683461154446      1.78977763537892
  H   -1.26420609305841      5.32332205539434      1.93433959664043
  H   -1.16717974509579      4.61565859792912      3.55125122416371
  H   -1.70401322358839      3.63005318792854      2.18516241915716
  H   1.74450974985309      6.15611776448567      2.08447891971026
  H   2.99280669052445      4.93581671828041      2.38391494245606
  H   1.90751716570674      5.43622295910523      3.69056170159849
  H   0.65501428221953      4.56910925897194     -0.25050375530660
  H   0.11362055744086      2.91205188305396     -0.10533050853580
  H   1.85466847486085      3.29124584921475     -0.08286292055220
  H   1.20979695425140      1.36187178696363      0.63061017033493
52
Table S5, entry 1
  C   0.58697653838225     -0.06480272472667      4.10159823666511
  C   0.91943845915438      0.66124430347036      5.25826541965601
  C   1.10047753310214      2.05997776310576      4.91655036599253
  C   0.89081682571932      2.22585095122279      3.52248587458920
  C   0.39478759730233      0.92478847146545      3.01505345932386
  C   1.39515468328749      3.10772946434849      5.95082784420467
  C   1.15225732555854      2.59253670678719      7.37515324297834
  C   1.73344167151522      1.19508808231197      7.58115367413059
  C   1.07671080851237      0.16260089781702      6.65926983609035
  Fe  2.52831471768847      0.91508627481189      3.89446836411618
  C   3.83064898526303      2.11929832127034      3.38858927684318
  O   4.59029020476337      2.89736464543379      3.06304905347946
  Si  0.76268692519880      3.78310188085854      2.46175457254457
  C   -1.06919259961825      4.17573588318956      2.34772599286416
  O   0.02911821244252      0.67551333343352      1.86012197854875
  Si  0.12344764425798     -1.87390269983222      3.81087764342479
  C   -1.71608834751849     -1.84578430893024      3.43524972215799
  O   3.56660143178444     -0.65972745598236      4.24601622986330
  C   4.15929719329295     -1.22142511570971      3.25216880016300
  C   1.65823339571532      5.22705926948866      3.26313745449588
  C   1.44384041386812      3.41064783468920      0.75476614178735
  C   0.46138677509207     -2.93448300308709      5.31956180463293
  C   1.06482220550192     -2.54638898506465      2.33565593493179
  H   1.63019818245707     -0.77588515179144      6.66803713431979
  H   0.07329640254742     -0.06874293680294      7.03254650912026
  H   1.59129399452693      0.87889067818096      8.61580884605246
  H   2.81281028661741      1.21984835601491      7.40009979922603
  H   1.59058557222694      3.29251667884298      8.08770064696927
  H   0.07627998858436      2.56974486734510      7.57351425393882
  H   0.77251695332302      3.98147274178753      5.75856126331017
  H   2.43006553564814      3.44700308507083      5.85156978301625
  H   -2.28576235730708     -1.47378029383031      4.29007114678776
  H   -2.07058973815750     -2.85096423780174      3.19405306073832
  H   -1.91529437679184     -1.19532263855101      2.58253485173232
  H   -0.10404652112772     -2.59990262232499      6.19092272543969
  H   1.52184112573722     -2.94326700434114      5.57990400229180
  H   0.15974052659606     -3.96194360857879      5.09825569519327
  H   2.10270415619769     -2.76828417935397      2.58804849189203
  H   1.04538241198449     -1.83701514475737      1.50874765347374
  H   0.59661766058125     -3.47706799506511      2.00471966106366
  H   -1.23654235177987      5.03724002564472      1.69664958133351
  H   -1.48243591282051      4.40946970592445      3.33132239244018
  H   -1.61824892920575      3.32705940929684      1.93495979889386
  H   1.63794149017529      6.07684516508632      2.57604857322389
  H   2.70104373464607      5.00743627913928      3.49779566141006
  H   1.16155798100364      5.53530930829949      4.18384447355909
  H   1.35484748229246      4.29628687474811      0.12076457914183
  H   0.87558387461462      2.59809481871883      0.30283212605432
  H   2.49496029730898      3.11445692869416      0.77933089037870
  O   4.82543172319423     -2.24512579506379      3.27885712035867
  O   3.94071494322185     -0.54088425443917      2.08010755773595
  H   4.39664426343885     -1.00417585046434      1.36043479742026
52
Table S5, entry 2
  C   0.40707554345912     -0.01167027386357      3.93276202033731
  C   0.93686129802400      0.64242265613994      5.08046045071187
  C   1.11980349937190      2.03049888263813      4.78065260291906
  C   0.71447471324297      2.27132546925141      3.42306796491879
  C   0.15651487577489      1.01981845840899      2.91773343954830
  C   1.57496120057746      3.03467483975066      5.80427025399614
  C   1.77551286902028      2.40750214707876      7.19351965046889
  C   2.32896670250253      0.98377738653502      7.11889998563240
  C   1.33988426417282      0.06016153149971      6.40011020911588
  Fe  2.30284570995505      0.87416841187399      3.58011928884868
  C   3.62170790107204      2.02948337825720      3.57294889105161
  O   4.39472793975995      2.88866603879311      3.62875466759249
  Si  0.50468669223744      3.85538324014599      2.46920643586174
  C   -1.30501248768587      4.37592413055990      2.60617516989560
  O   -0.30286460937741      0.81011529399131      1.76256869036250
  Si  -0.05679865237697     -1.77068209975678      3.52041454639292
  C   -1.91576197505859     -1.78607564856586      3.20402651424449
  O   3.25862256657701     -0.78373345525340      3.69441960599768
  C   4.35522131179266     -1.02135709049518      4.30059029390550
  C   1.57366657838883      5.25568524248625      3.13336629157245
  C   0.91048110900610      3.58352669315796      0.65544076138529
  C   0.34415148129242     -2.98625367303580      4.90131129467489
  C   0.83678001365485     -2.33193748035031      1.96333972334780
  H   1.77034206266752     -0.93100210781326      6.25818777094537
  H   0.44571075751524     -0.07058691233980      7.02147976517723
  H   2.52575337510946      0.60267285426400      8.12394492701717
  H   3.27713150217227      0.97346883795158      6.57604627431412
  H   2.43465551465544      3.04444016802769      7.78708769815246
  H   0.81445259954770      2.38050228998484      7.71740179340818
  H   0.82802932148639      3.83000278271887      5.87449687972716
  H   2.49407144997932      3.51905122547221      5.47352688984040
  H   -2.46918288995256     -1.50478202036301      4.10426737825355
  H   -2.26179293568201     -2.77026117809498      2.87655171885741
  H   -2.14780603163442     -1.05853930121611      2.42447510840316
  H   -0.15386027859164     -2.71997531827681      5.83639245701657
  H   1.41897311992939     -3.03450583724585      5.08783589761748
  H   0.00464982289057     -3.98427147904285      4.60873750531088
  H   1.90278017669166     -2.44547035009520      2.16646743989727
  H   0.70549643043744     -1.58796726158667      1.17656589932942
  H   0.44038721238084     -3.28816972270063      1.61019141938618
  H   -1.50512098893086      5.27364702334841      2.01515405704572
  H   -1.57704374851629      4.58720936020106      3.64382586954281
  H   -1.95416281941727      3.57679304852901      2.24024009916269
  H   1.42657224791793      6.14566850540943      2.51539328909089
  H   2.63351053506369      4.99470888866011      3.10814376113727
  H   1.31155908129875      5.51436365297449      4.16085028719646
  H   0.71147057023615      4.48944808836955      0.07624972771174
  H   0.29669372986966      2.76999844022516      0.26973664455547
  H   1.95930739527360      3.30570728825918      0.52213988264360
  O   5.03053659528365     -0.27645196836244      5.00920621558784
  O   4.76502286302350     -2.32063989913021      4.09952569311414
  H   5.58689478391143     -2.43175317737524      4.59973889777504
52
Table S5, entry 3
  C   0.64806507419471     -0.01464810349959      4.12684051288052
  C   1.06970997405541      0.70647441724056      5.28968159340068
  C   1.22177915515886      2.08451585799020      4.92599073080862
  C   0.86119937472769      2.25805235812805      3.54091872031355
  C   0.45064569368080      0.95422290462064      3.04732407161461
  C   1.51369925709965      3.16230806196161      5.93918804261134
  C   1.33137412211852      2.66424900003069      7.38068768679105
  C   1.89000054275721      1.25604639664869      7.59493539968525
  C   1.18476131218616      0.22790090544070      6.70682671645300
  Fe  2.62672863679769      0.91846555671683      3.94737176741835
  C   3.99066539709816      1.66665040386453      4.65811144797833
  O   4.86196258793622      2.23625095729369      5.23192628001632
  Si  0.68901598150339      3.72177256225953      2.44507236519787
  C   -1.11669155722110      3.88831352459753      1.89908942188222
  O   0.03850016657393      0.68168981094088      1.86937223390280
  Si  0.05854599664629     -1.74385315159912      3.88281066285835
  C   -1.79160475419655     -1.66840236145163      3.48845119174012
  O   3.38056953359466      0.04596561178596      2.31458423959307
  C   4.03062101629776     -1.02968668519784      2.33444186165079
  C   1.14743635724474      5.35910585806680      3.27522968513676
  C   1.73889976407720      3.53117129693913      0.88931626803531
  C   0.26236210781429     -2.83647149622324      5.41410302619305
  C   0.92373347062135     -2.60339887696362      2.44632152322135
  H   1.70708722676280     -0.72945880876479      6.75476418607699
  H   0.17899188961443      0.04780615272602      7.11230217699430
  H   1.77362051959960      0.96799828876859      8.64408311851773
  H   2.96031909271631      1.25452286327143      7.36855668782999
  H   1.80355083582949      3.36578229340719      8.07419818797247
  H   0.26278125793554      2.65579349403231      7.62627903683072
  H   0.84172027948326      4.00629097229023      5.77032149454976
  H   2.52541885448438      3.55260660818075      5.80628746830053
  H   -2.35488226960101     -1.29523317367279      4.34919187408148
  H   -2.20022728581273     -2.64263733587981      3.20431477328071
  H   -1.93683078895899     -0.96939447456932      2.66241957953310
  H   -0.26279916943992     -2.42241681628431      6.27802024544882
  H   1.31324878816390     -2.96008236511323      5.68630241483226
  H   -0.15389760150827     -3.82830568517186      5.21171023657556
  H   1.96816500418390     -2.80116208674600      2.69514518418495
  H   0.89914208250176     -1.94326769869258      1.57876278795901
  H   0.43533567413329     -3.54950351336590      2.19384913000935
  H   -1.24735939031425      4.63025185070730      1.10583915216947
  H   -1.74842181372152      4.18115205202756      2.74297161815027
  H   -1.45819022909222      2.91764167891042      1.53287131386325
  H   1.02286529250222      6.17615062400783      2.55799992016974
  H   2.18118755843857      5.36795417546117      3.62899830909399
  H   0.49932424351437      5.56438937131106      4.12931568044215
  H   1.49151896210465      4.27349173772520      0.12474442551193
  H   1.56728727645858      2.53140347260000      0.48537998043756
  H   2.80037541217025      3.62092905839767      1.13322723019317
  O   4.34374444236621     -1.75713934108476      3.28563511396828
  O   4.44514713088927     -1.41663247287243      1.05995693434465
  H   4.92133751382914     -2.25089573119800      1.17597628929444
52
Table S5, entry 4
  C   0.66007712980463     -0.05432481030918      3.83593838297266
  C   1.14089208335389      0.63328820718662      5.02039330533712
  C   1.13791435958272      2.03001971862735      4.80254737700196
  C   0.70322590161272      2.25960169568171      3.43712641491896
  C   0.33157219852572      0.97024744086942      2.86383557865876
  C   1.43488130356513      3.04661704217154      5.87154209436542
  C   1.62923859812028      2.38238019737519      7.24410708147067
  C   2.38543741142204      1.05644714308432      7.13575716519007
  C   1.57530780770024      0.03832585168621      6.32658024723165
  Fe  2.52420053733808      1.17059893533089      3.52903606607052
  C   3.56280061395599      2.31231056972390      2.84809588693737
  O   4.23849913344133      3.27922639731509      2.54590167842707
  Si  0.45445364442600      3.82234107212355      2.50836627423732
  C   -1.39695362004410      4.24868268090905      2.43538487690258
  O   -0.20951736604977      0.78123731052013      1.70449600255706
  Si  0.08013698765818     -1.75865869595864      3.52987382762893
  C   -1.79238535374243     -1.71323821351124      3.20081233834302
  O   4.09280789358776      0.09600772418712      4.40700501879896
  C   4.39102934057978     -1.09582394385776      4.61818186249967
  C   1.33189324961528      5.30534405723781      3.29213351649746
  C   1.05698414480956      3.70269467319482      0.72391368173257
  C   0.31916769685932     -2.93880635414835      4.99321951184862
  C   0.85584777185247     -2.56910161906244      2.00714272971527
  H   2.16793218352389     -0.86179408171768      6.15279229941277
  H   0.70355748743928     -0.28252833396268      6.91591283113402
  H   2.60498807954217      0.66103416856053      8.13343883817135
  H   3.33689945274404      1.22049004198834      6.62415995534380
  H   2.14759038297719      3.06916041390476      7.92066017151257
  H   0.64850285528164      2.18350156021807      7.69316030279013
  H   0.61652711444696      3.77492950457442      5.94512420624295
  H   2.32466413745621      3.62648972739505      5.61037816429839
  H   -2.33457580537770     -1.41540226391127      4.10414233657002
  H   -2.19133944199367     -2.67340265700241      2.85785748065244
  H   -1.97454398316703     -0.95677015280042      2.43453730182468
  H   -0.21135761159141     -2.57717469441985      5.87827165136138
  H   1.37480791181320     -3.03985157928166      5.24873970387313
  H   -0.07611637603909     -3.92875650728795      4.74324398647081
  H   1.91613296075149     -2.75577867145105      2.18374891050606
  H   0.75814010265263     -1.87605119801351      1.16932466325516
  H   0.36329994191056     -3.51229532566401      1.74799836292734
  H   -1.60115618516455      5.11841191840223      1.80331363952943
  H   -1.79238336372370      4.45664363367037      3.43410051372676
  H   -1.94438045732539      3.39494330699879      2.02615392158392
  H   1.17250379575963      6.19914541419053      2.68076186233460
  H   2.40383172806121      5.10522747172543      3.34846653304734
  H   0.96593603400160      5.51238678373932      4.29951546511200
  H   0.68048266648835      4.52846247388746      0.11221783625648
  H   0.70200396925468      2.75641864396760      0.31161663757440
  H   2.14805858263242      3.70640449142892      0.69530952924818
  O   5.40450193613546     -1.53275170445396      5.21944343180312
  O   3.51739922947325     -2.04562891076204      4.10903791707519
  H   3.89270220406187     -2.90078155430047      4.36336562701789
53
Table S5, entry 5
  C   0.49098951020085     -0.08633284865558      3.86186595964881
  C   0.98463037639022      0.54543125762434      5.04090478542391
  C   1.18243259348761      1.94673369043532      4.77128647265603
  C   0.81244923708206      2.22151234287986      3.42501536985453
  C   0.34419233392955      0.96902049870763      2.90587155761513
  C   1.68954296037885      2.89755519792480      5.80949802509619
  C   1.47039962641191      2.33476461589902      7.21980613743474
  C   1.96655867512049      0.89422085974853      7.33596464215695
  C   1.22737283818175     -0.05581533741107      6.38571096419755
  Fe  2.40656481538805      0.76603435577945      3.51410522514990
  C   3.52451262869546      1.82898290749440      2.41147019515173
  O   4.18471737100559      2.47449328072715      1.76522459298636
  Si  0.63477747783130      3.89359122027642      2.53273241792879
  C   -1.09816170904051      4.45309001551214      2.96241983797652
  O   -0.13954167291902      0.73020181730729      1.68917159179144
  Si  -0.04310555154192     -1.88035418653603      3.49694404074897
  C   -1.90496659565023     -1.75928482037626      3.32897930437194
  O   3.35212434965283     -0.97269496050669      3.39492245107975
  C   4.16206091220116     -0.61672643161186      4.30962764032460
  C   1.94060224918085      5.10669855895840      3.07829459728829
  C   0.80659275365169      3.56328175391390      0.68989249161507
  C   0.44312353185888     -3.02071352592406      4.89696623026016
  C   0.74874008846198     -2.43312905875484      1.89526568344084
  H   1.75882403458525     -1.00283311178310      6.29482006879774
  H   0.24479975058218     -0.30055193759168      6.80239012077599
  H   1.82976591524664      0.53442205196294      8.35639163816079
  H   3.03596385218707      0.86346477630149      7.11851217073444
  H   1.99020097025184      2.96833324991414      7.93872848275166
  H   0.40529360721818      2.38246461265413      7.46453823813735
  H   1.18334082655980      3.85627615752245      5.70015375356267
  H   2.75418174059470      3.08693574681741      5.64669277844608
  H   -2.36126422694831     -1.42075397994267      4.26222087276068
  H   -2.32619596691084     -2.73364951508036      3.07004562105753
  H   -2.17761496911222     -1.05319867479534      2.54301117956441
  H   -0.02485858861727     -2.73854083422937      5.84127988245880
  H   1.52427090302177     -3.05933431104278      5.04064389797422
  H   0.10294759397702     -4.02854038406987      4.64376029620465
  H   1.82996930665020     -2.52299850565852      2.00193310776347
  H   0.53067148262961     -1.73673322773292      1.08553816538716
  H   0.34771198677498     -3.41232597933921      1.62087460821481
  H   -1.33662746415234      5.38256779768859      2.44070679563528
  H   -1.20339419927817      4.62567492691763      4.03577764278843
  H   -1.83043454514902      3.69951272825695      2.66482441493099
  H   1.80464739636855      6.02444915485545      2.50063800929259
  H   2.94953818372628      4.73963085697206      2.88495963922839
  H   1.85842605136451      5.36034556583714      4.13479163565355
  H   1.06119283140656      4.50163341280677      0.19176506687569
  H   -0.12668492597408      3.21996572572187      0.23240944206754
  H   1.59878971752525      2.85390307585477      0.44364117461496
  O   4.05243997348808      0.54817399510764      4.78765564677837
  O   5.06390871864243     -1.48519432568972      4.72757080751091
  H   5.61504113870330     -1.07926361147762      5.41794565738605
  H   -0.09983989532129      1.51541335982947      1.12037897028653
53
Table S5, entry 6
  C   0.41367463853227     -0.02926113770585      3.98384329082591
  C   0.90789437296189      0.65700063151036      5.14738187389327
  C   1.07189079292538      2.03904745094887      4.83931977139954
  C   0.72197454894078      2.25775461820083      3.45882940581971
  C   0.27094047747817      0.98485020002209      2.99944574129353
  C   1.45685088543187      3.06786953061507      5.86688831084961
  C   1.36421062479813      2.49753479094335      7.28687645373556
  C   1.96984966369939      1.09741036080687      7.37670660790612
  C   1.20731612978586      0.09700512483894      6.50176704041007
  Fe  2.30187537233669      0.85769434582963      3.64435551459202
  C   3.65010783995098      2.01066602354535      3.73356415637463
  O   4.43385989514806      2.84183594194217      3.83333346555276
  Si  0.59246330632652      3.84917315011202      2.46281429105794
  C   -1.19158888119384      4.42525199862756      2.56949934894268
  O   -0.16185424058207      0.68494344921166      1.75706419759971
  Si  -0.05310897501827     -1.82385626498015      3.64815593798184
  C   -1.91643705860472     -1.82624926786013      3.40018842493992
  O   3.23294984442625     -0.73878749618081      3.37385557755829
  C   4.45230993322280     -1.03086467567354      3.67295420674263
  C   1.74658653276875      5.18178755387593      3.08611442300475
  C   1.03956195774207      3.44916360144762      0.67433955566727
  C   0.42020940294224     -2.93074998581028      5.08649207684589
  C   0.79033125895296     -2.43938806050792      2.08899223156208
  H   1.76327805246763     -0.83617286155399      6.41480824135929
  H   0.25477458933292     -0.15297327276149      6.98155510958223
  H   1.95434032047378      0.74680048325483      8.41013016108007
  H   3.01756884680171      1.13204828936949      7.06293342971825
  H   1.86499068012594      3.17367578013080      7.98167151700665
  H   0.31348753888391      2.45303345565378      7.59042993205169
  H   0.78689922123790      3.92440627373965      5.77044496074680
  H   2.46186975094540      3.44968375164125      5.68137090974301
  H   -2.43297601272899     -1.49546001230788      4.30477012349461
  H   -2.27657165881971     -2.82473068639376      3.13971987706868
  H   -2.18880524321005     -1.14598890519791      2.59078452737346
  H   -0.06926466829634     -2.63289089105360      6.01545079254049
  H   1.49934210952399     -2.93313320803425      5.25259665371154
  H   0.11201805914140     -3.95436538060373      4.85665472529112
  H   1.87046080631142     -2.47725344469958      2.22974712984467
  H   0.57388506593288     -1.78147515465607      1.24679277731816
  H   0.42857785684133     -3.44209998032984      1.84615365779938
  H   -1.35296431405430      5.30333231860928      1.93968440641592
  H   -1.45697384049770      4.69036398119142      3.59571348654573
  H   -1.87469151991726      3.64111820159423      2.23427173065658
  H   1.60382429437548      6.07321456566171      2.47006505371005
  H   2.79167496325860      4.87861786766688      3.00716061169294
  H   1.54047562607917      5.45397701046988      4.12185651936885
  H   1.29070189283292      4.37953672210938      0.15875171625991
  H   0.21879411116595      3.00099348713772      0.10545348790721
  H   1.91029804538291      2.79323019612952      0.60788492251309
  O   5.09585896933990     -0.64107426582270      4.63732565477373
  O   4.98434802288588     -1.90298349452765      2.76794933946740
  H   5.88686423157833     -2.10397315463426      3.05928882506293
  H   -0.05233412036715      1.44052044445723      1.16233781533981
53
Table S5, entry 7
  C   0.61403648893825     -0.15492728004043      4.20468844355226
  C   0.83156249459601      0.66177342742509      5.35592798576172
  C   1.02035547104484      2.01148070840652      4.91650000765685
  C   0.88284533268857      2.08012246952159      3.47868968177813
  C   0.67024807215915      0.73303301371984      3.08622620991409
  C   1.15959951226200      3.16748967764698      5.87555354266540
  C   0.79211374234222      2.77185664520605      7.31363631497952
  C   1.34516551208073      1.39878582443133      7.69717860137352
  C   0.76721104572769      0.29321103748426      6.80959053803653
  Fe  2.56604900480291      0.82292823919093      4.12859858356589
  C   3.83783635134072      1.73854800017896      4.84688785222525
  O   4.62136248211130      2.45343538163695      5.34764819006154
  Si  0.87981910531929      3.61082535819103      2.42502662921136
  C   -0.70937009047976      4.58313989153670      2.73853398176611
  O   0.51360831688737      0.28417955317914      1.79145924254165
  Si  0.20538719925455     -1.96547620283145      4.01631296306336
  C   -1.41613121916564     -2.09736869202481      3.06323901866349
  O   3.67197946749237     -0.32278035211441      2.97086095044846
  C   3.87950313771106     -0.47600552299331      1.74052571811281
  C   2.35855375906304      4.70249774108850      2.82572308020638
  C   0.90752939251231      3.18979681279650      0.59101681587797
  C   -0.01541478363571     -2.79964120774012      5.69081662616078
  C   1.55100399538668     -2.87239374256022      3.06545131892671
  H   1.28252342940447     -0.64832914958956      7.00026467578356
  H   -0.28122723725573      0.13287884704982      7.09086247261702
  H   1.10688662218428      1.18166110350027      8.74183951670382
  H   2.43592663397856      1.40681619959133      7.60538002973834
  H   1.16260357783750      3.53273165085480      8.00480108859077
  H   -0.29813969197640      2.75411569163089      7.42079781186263
  H   0.51185888158803      3.98594768024567      5.55354447996652
  H   2.17636480080602      3.56428770711668      5.85630649509868
  H   -2.23719697513257     -1.64790650104162      3.62766724134760
  H   -1.67321257150220     -3.14023894234614      2.85859839662332
  H   -1.32882522299819     -1.56957147941137      2.11236301578915
  H   -0.73195720925432     -2.26592773181549      6.31763497456484
  H   0.92825825748086     -2.86587135415983      6.23630739511718
  H   -0.39079524794325     -3.81630806752017      5.54309956228424
  H   2.50226861508281     -2.81768416063177      3.59784834233701
  H   1.70081874299733     -2.42320308909985      2.08273761124036
  H   1.28451063420741     -3.92397411593027      2.92663261314025
  H   -0.70899969125354      5.51555537540209      2.16733148004330
  H   -0.83632356724123      4.83494925066277      3.79425408517987
  H   -1.57638104242948      3.99574644227276      2.42490400054881
  H   2.34645215266653      5.61355384210592      2.22133911123768
  H   3.28334823698371      4.15968769546608      2.61834689091223
  H   2.37252027171844      4.99207801310693      3.87848133077856
  H   0.75357670766431      4.10221738983285      0.00820524451649
  H   0.11411590535579      2.48633661926419      0.33745310234989
  H   1.86052105991018      2.74630486472944      0.29585365387838
  O   4.64719105193708     -1.28208242586049      1.20583445837953
  O   3.15387853941322      0.38078585189745      0.91037566878814
  H   3.39479602638959      0.14968223700364      0.00094988183620
  H   1.35140451894086      0.44105977433736      1.31643307219587
53
Table S5, entry 8
  C   0.34749617418955     -0.00291524893711      4.22281179212554
  C   0.89448840221995      0.72358819903700      5.34400056636384
  C   1.09714259914980      2.08961767730556      4.96987268704215
  C   0.69619464158658      2.27526390569225      3.59293777336305
  C   0.28841800706687      0.97045265681202      3.18033516639650
  C   1.54188074515097      3.14028093969914      5.95348087319665
  C   1.40419742217996      2.65459598254394      7.40185185378662
  C   1.92110117600381      1.22622257067052      7.57862137286577
  C   1.11991077302428      0.22588253152928      6.74136219174037
  Fe  2.30132531924928      0.82810905604778      3.85100306377165
  C   3.79071889982450      0.60968110942639      4.61664136124117
  O   4.79138910524177      0.41653671716318      5.26699404039497
  Si  0.64595892901170      3.75070950052308      2.49075680470762
  C   -1.14255374224893      4.17500586803248      2.01649799240753
  O   -0.01919483043733      0.65068284371143      1.86178217960758
  Si  -0.09101742896719     -1.77354544595487      3.97674720566006
  C   -1.81470657315200     -1.88655494199968      3.19992664333062
  O   2.58983298465628      0.23602241496998      1.91882706627326
  C   3.42464876027389     -0.29030342314958      1.14750938124737
  C   1.35138435473563      5.29109873435700      3.32997477914889
  C   1.57524720904352      3.46669268191199      0.87097189047273
  C   -0.13518119857503     -2.73281708817479      5.60551656400757
  C   1.10130074227212     -2.66272703051618      2.81618498162352
  H   1.63890919889079     -0.73458899822353      6.72170227104490
  H   0.15344874458859      0.04558190552572      7.23111343190446
  H   1.87169517824828      0.93768534258666      8.63294505852076
  H   2.97086498613813      1.18521695279650      7.27425915580306
  H   1.93644048425506      3.33516577769263      8.07278092689324
  H   0.34818445671939      2.68907537127622      7.69565248044021
  H   0.94546466899289      4.04641081803320      5.82565595474092
  H   2.57920879813570      3.42527396925409      5.75432741158467
  H   -2.57616194050040     -1.51189242090329      3.88995186014882
  H   -2.07733483171772     -2.91235209512991      2.92402692320060
  H   -1.84485286464228     -1.26875298146158      2.30051055267595
  H   -0.77759634939767     -2.24193012646470      6.33996938900905
  H   0.86057755970704     -2.82867431653816      6.04293357339043
  H   -0.52793365092781     -3.73902975922972      5.43185227226756
  H   2.09947485885642     -2.67308942335353      3.25881187575068
  H   1.17742422678973     -2.12576125704169      1.86969616445064
  H   0.78187046757062     -3.69068676151381      2.61576505335066
  H   -1.19087105780391      4.99891673920420      1.29800847720089
  H   -1.71759644540340      4.46532860881305      2.90048142852281
  H   -1.62908769777899      3.30605372973374      1.56592922495614
  H   1.37582213387105      6.11765920957647      2.61394530230966
  H   2.36361076924893      5.12550224632764      3.70471162312197
  H   0.72938500167568      5.59959228194063      4.17239371382883
  H   1.53414457437720      4.35651877416502      0.23478738316846
  H   1.13181281267248      2.63118488312204      0.32671952592845
  H   2.61817423836142      3.21095551714493      1.06503105555099
  O   3.24072352351708     -0.63286037518931     -0.03791410496101
  O   4.68530097348463     -0.49262312290414      1.68227452752356
  H   5.20577667255967     -0.89462035087246      0.97163682110852
  H   0.86081803801146      0.42503965093229      1.47771243578904
53
Table S5, entry 9
  C   0.57618164596027     -0.07041195873905      3.93923259782655
  C   0.91019929310682      0.65651677010208      5.08863153268452
  C   1.10054371118986      2.05582874344459      4.73794130124428
  C   0.87054823186061      2.22862150794277      3.35878379316427
  C   0.35844490613303      0.92914946772808      2.85463380092833
  C   1.35204010266502      3.11911222375463      5.77159255924644
  C   1.15626105342160      2.59899018710109      7.20212621901634
  C   1.74774107419953      1.20391437879336      7.39805214561308
  C   1.07405369808031      0.17081464032217      6.49040792310257
  Fe  2.50373139497741      0.88584988484532      3.67033246786167
  C   3.81670457398309      1.74927996654598      4.44283224283131
  O   4.62707287754549      2.38854380330796      4.93012507676041
  Si  0.65693453066618      3.84084727454297      2.39554829770500
  C   -1.05861356623631      4.44862878428418      2.87143168864306
  O   -0.05186945939913      0.68060722670029      1.72100377009692
  Si  0.05647381701638     -1.85970287615242      3.63747000618425
  C   -1.80591264026780     -1.76226885428140      3.40665608490221
  O   3.33956664382899     -0.72925626939454      3.34198878235042
  C   4.59139788313046     -1.04415418299337      3.48494251518075
  C   1.97262563741010      5.08515103059128      2.87433049062467
  C   0.70693653766917      3.51139723612718      0.55467750226795
  C   0.48274441682600     -2.95164304561076      5.09939347090573
  C   0.86738550983026     -2.50859960767573      2.07863785301879
  H   1.61211385705685     -0.77658447948593      6.50448004949733
  H   0.06920137937417     -0.04311167994634      6.87206853072915
  H   1.62279542068400      0.88937240760445      8.43508683114639
  H   2.82345746003269      1.22626835894453      7.20058716714858
  H   1.60958240959077      3.30236795252641      7.90148713967230
  H   0.08726698819715      2.56840569465624      7.43240050575132
  H   0.66653706955796      3.94747865946517      5.58494726669588
  H   2.35277582936936      3.53715010881109      5.65745140589370
  H   -2.29652900489353     -1.40448853784536      4.31537384838577
  H   -2.21907124084130     -2.74124530186200      3.15178642349869
  H   -2.04522548812085     -1.06935941055481      2.59833655458034
  H   -0.02867339204675     -2.63042544968425      6.00867155673028
  H   1.55695545376278     -2.96473965357417      5.29545924185700
  H   0.16614228983888     -3.97475172094009      4.87991797429331
  H   1.94521194165053     -2.60724369877749      2.20738021844233
  H   0.67570254960339     -1.82763044703546      1.24879135476667
  H   0.44962891498141     -3.48721713644828      1.82856795403830
  H   -1.29003264469486      5.38024667061868      2.34929427767598
  H   -1.14450698227129      4.63244698321151      3.94497535229376
  H   -1.81231076916574      3.70877451457582      2.59199723387454
  H   1.82598869057903      5.99983625695965      2.29421697025742
  H   2.97053732594061      4.70071771780242      2.65030471764261
  H   1.93228801300610      5.34776421551879      3.93232580836957
  H   0.48814002104643      4.43775831386858      0.01664300521709
  H   -0.04001838249158      2.76680812375839      0.28416146253727
  H   1.68347005861692      3.14261387571917      0.23377144131747
  H   3.10656970978509      1.84677555911046      2.71909241098022
  O   5.36716937430229     -0.60690776510081      4.32029617578235
  O   4.96011340282943     -1.98846216573009      2.58362134103779
  H   5.88976787112274     -2.20590429745289      2.75404365772713
53
Table S5, entry 10
  C   0.68259256586812     -0.00123710345444      3.92500746281978
  C   1.05513149993498      0.72078996128059      5.08756930117984
  C   1.13665575688493      2.11564774103862      4.75137895812932
  C   0.79144936734903      2.28405717919040      3.37245077628201
  C   0.35781593027306      0.97783303225774      2.87366793716155
  C   1.38967836825214      3.18416018212743      5.78422927719967
  C   1.22515775893972      2.64420073840920      7.21217579888078
  C   1.87476277432623      1.27276148749161      7.40103145085521
  C   1.25402399205831      0.21465070353455      6.48375693618777
  Fe  2.53769716849180      1.06851035235917      3.64470652218148
  C   3.93609935152306      1.60587817566392      4.58856608405061
  O   4.85907844032953      2.04249730063677      5.12098609398674
  Si  0.53493023057394      3.85829353824410      2.40421887685118
  C   -1.23492211406929      4.42903112875380      2.73195867702045
  O   -0.12382483117565      0.71247431474487      1.74411426011749
  Si  0.24378721860951     -1.79374908091626      3.62559262318442
  C   -1.62925654976358     -1.81863360703637      3.41800571892872
  O   3.43747879185955     -0.44049200203976      2.75054230269118
  C   4.05545160793276     -1.32220830369449      3.42691713874171
  C   1.73385366177461      5.20871425840234      2.92578673421700
  C   0.72990937149491      3.54459942381769      0.56517386703050
  C   0.74105687224090     -2.89689819045482      5.06442354048131
  C   1.00690590409593     -2.45700472486835      2.04101472025980
  H   1.85692460871721     -0.69300417222108      6.47921922268423
  H   0.27175604138494     -0.06510624822371      6.88256616501155
  H   1.76063827338787      0.95147834925173      8.43908500638286
  H   2.94801701610407      1.34742068070493      7.20576340547419
  H   1.64732920268957      3.35983217147696      7.92098661952814
  H   0.15798082055254      2.56324413121558      7.44453766288791
  H   0.68641413209823      4.00500677884093      5.62824560706751
  H   2.38414541176974      3.61643431231453      5.65931782690589
  H   -2.13352180505523     -1.49608705226828      4.33263714612753
  H   -1.99009663421756     -2.81609425362810      3.15295796933531
  H   -1.90447694866514     -1.12839085171651      2.61872366194754
  H   0.22337197135899     -2.61821285978436      5.98444332783274
  H   1.81648881368832     -2.83871679858684      5.24526956076738
  H   0.48302062527777     -3.93408169644068      4.83173860302218
  H   2.07451320186942     -2.65099556373758      2.13744260661473
  H   0.86063638086118     -1.72924104028828      1.24212618016570
  H   0.50906997199281     -3.38971653516622      1.76053851341760
  H   -1.46208897841961      5.34577487381232      2.18153419281431
  H   -1.40231548139205      4.62221368962001      3.79497117727902
  H   -1.94149208484856      3.65894661855702      2.41246219413465
  H   1.56808309836295      6.10201274116943      2.31749421324896
  H   2.76481314275436      4.87947239321866      2.77654443921514
  H   1.61069075817717      5.48814715696876      3.97350779115766
  H   0.49448544503218      4.45008382696536     -0.00118252203323
  H   0.05774030757285      2.74502891357932      0.25723061402287
  H   1.75014987192178      3.23437575649803      0.32695112300926
  H   3.17724323407739      2.10684444085440      2.74816444549515
  O   4.12286980397466     -1.45398607370023      4.64961433285201
  O   4.70977766769751     -2.21985158476076      2.60926199550579
  H   5.13855899347016     -2.86277861001374      3.19288185968687
54
Table S5, entry 11
  C   0.42262251882247      0.02999812329502      4.25694925174555
  C   0.92957578541115      0.80449150251055      5.35557056348003
  C   1.09313657224022      2.16254903200166      4.93348678215059
  C   0.73279991010066      2.27272075993975      3.55581027228234
  C   0.30553863472626      0.95911863688635      3.17811688117359
  C   1.52402374856353      3.25963926789585      5.86787731613014
  C   1.47495020894985      2.81512225907238      7.33356039423591
  C   2.02860359025072      1.40382997063586      7.52477145894613
  C   1.18853682165339      0.37336636138149      6.76765568994975
  Fe  2.33011571863417      0.82715470366276      3.75041200454748
  C   3.51417135347437     -0.20988942883200      4.55733951777345
  O   4.24808073628549     -0.84820052073443      5.15612437878183
  Si  0.75105470634051      3.77408950959445      2.39940959806917
  C   -0.82192996712029      3.71507288470304      1.37979494747807
  O   -0.06787732829613      0.60329883134335      1.91471464936521
  Si  -0.01823676195517     -1.79738097380702      4.09316230790795
  C   -1.82547675079423     -1.88148758150905      3.59895050765256
  O   2.60097706067379      0.34094353861346      1.92746700794441
  C   3.63414720474411     -0.22667448142418      1.38932661761567
  C   0.75755540757877      5.38267820576769      3.36572782978021
  C   2.29482427664040      3.68975109185318      1.33719164294682
  C   0.24838192539615     -2.70606031359811      5.71409754461267
  C   1.05687984301937     -2.57407001830051      2.76400129889735
  H   1.66617520232648     -0.60439974042287      6.79642686211126
  H   0.22114391561903      0.25722036374062      7.26652639355815
  H   2.04060955405297      1.14262153184533      8.58399935898091
  H   3.06416230844584      1.36599649666536      7.17206656365376
  H   2.03028554870202      3.52910965098229      7.94325486241250
  H   0.43822193482583      2.83973771441767      7.68276350869925
  H   0.86403863005940      4.11395809858894      5.72361027641421
  H   2.52698168341840      3.59964451158960      5.60729749162818
  H   -2.46277984637570     -1.46006616992590      4.37955793948336
  H   -2.12757310920992     -2.91845774598910      3.43338889077172
  H   -1.99726149668233     -1.32184503193995      2.67808569865834
  H   -0.31018390498554     -2.25525286600993      6.53555473153217
  H   1.30254941118463     -2.74381122935357      5.99575845793679
  H   -0.10040480046425     -3.73552955134825      5.59566266220754
  H   2.10340278772329     -2.60063751844768      3.07649299837655
  H   0.99796927622286     -2.01589870220093      1.82965786770138
  H   0.73580930524912     -3.60095010522918      2.57171380116097
  H   -0.85987949803818      4.56732477120429      0.69663385861017
  H   -1.69263048118195      3.76761212890697      2.03862700578329
  H   -0.88985806691280      2.79684269597359      0.79681114366992
  H   0.66372527920289      6.20183836084995      2.64673556866618
  H   1.67973713780880      5.53209487205723      3.92854705133526
  H   -0.08609197051681      5.44830696274046      4.05532958365363
  H   2.28107020278503      4.47220514479280      0.57402827689212
  H   2.38687990514046      2.72162368763194      0.84341143175999
  H   3.17983281877344      3.83288993863334      1.96155678967299
  H   3.45523557134721      1.78287517562957      4.04381346807288
  O   4.72501725144026     -0.43339225075617      1.89791816170548
  O   3.36029948734455     -0.58938432846610      0.10879542011705
  H   4.16101082338528     -0.99707728635045     -0.25614019438906
  H   0.75794392397015      0.42645305923856      1.41538160569618
54
Table S5, entry 12
  C   0.44871782211383     -0.02774626808218      3.82555069610476
  C   1.04326241268195      0.61038801544554      4.98394414450145
  C   1.21575815927275      1.97915443389139      4.71349857340200
  C   0.76347150314703      2.25731274014107      3.36539940581292
  C   0.25945349909871      1.01193993266124      2.88833127699522
  C   1.71797909254772      2.96616487608435      5.73306788521782
  C   1.65756798562318      2.37063813330332      7.14358799171423
  C   2.20778368239880      0.94439029722622      7.17727472350339
  C   1.38065833704980     -0.00701109786621      6.30577447466217
  Fe  2.35486598115323      0.82832793692850      3.30252247008791
  C   3.72859025807971      1.86547690398306      3.21243303954815
  O   4.61779242954897      2.61197545795965      3.14584141579132
  Si  0.53100438303457      3.89170299045575      2.50166768735020
  C   -1.22166055510079      4.49098889744414      2.86008665414776
  O   -0.37749321784254      0.79777009891259      1.69407881959856
  Si  -0.05138436663021     -1.78775151197507      3.47245774363691
  C   -1.93174455244662     -1.80254956204549      3.31310627168055
  O   3.32210735820679     -0.88998718791497      3.71033149831139
  C   4.22561981830820     -1.13980300029180      4.55364031682028
  C   1.76994207921647      5.18831773837466      3.04974188203928
  C   0.73730423298631      3.64648932499302      0.64163879104474
  C   0.47375836415803     -2.96270686838911      4.84320200661971
  C   0.70183379828634     -2.37480567773073      1.85496389072890
  H   1.91764075389252     -0.94447606735004      6.16160732746237
  H   0.44965716614597     -0.26449364523781      6.82451771159525
  H   2.22333169872441      0.57127641907072      8.20422476045031
  H   3.23735210490034      0.94857007232281      6.81279335736578
  H   2.21431485082212      3.00803536465686      7.83440028131706
  H   0.61727267752530      2.36590681475024      7.48647524364058
  H   1.10781862085313      3.87147420238175      5.69563547901543
  H   2.73964300301654      3.27796868727471      5.50270444503647
  H   -2.40330296776990     -1.49117851375930      4.24959752501973
  H   -2.31036630869498     -2.79317307131087      3.04692933509837
  H   -2.24345089228943     -1.10091906361487      2.53644875086923
  H   0.03842042151311     -2.68934196586497      5.80650794856815
  H   1.56043315130077     -2.97514008761510      4.94644947882028
  H   0.13815098368862     -3.97365838126548      4.59465959535018
  H   1.78810971488668     -2.40521654082749      1.94592362398099
  H   0.44317001485004     -1.68423621432154      1.05158450117712
  H   0.33560920693271     -3.37167600652599      1.59375967552755
  H   -1.45097986523098      5.41111591639741      2.31640365519373
  H   -1.35700179183290      4.68560285987649      3.92763980006704
  H   -1.94999359031496      3.73199961009607      2.56355779163772
  H   1.61701627762004      6.09372470168521      2.45634524477166
  H   2.79317490833438      4.84244400110632      2.89123920966214
  H   1.65259427104483      5.45085483707908      4.10169574912419
  H   0.97197977035386      4.60223029637999      0.16662505753708
  H   -0.17153991942557      3.27028233993104      0.16244755459069
  H   1.55854225049725      2.95967661454618      0.42468738989871
  H   2.52997291731397      0.50093473637649      1.82829411862754
  O   4.63570455564729     -2.26542417094148      4.88487320817195
  O   4.81749508016263     -0.04208629518650      5.14591277807362
  H   5.48239745704571     -0.39759641376955      5.75293360556259
  H   -0.07203502640570      1.44685236015061      1.04781413746688
55
Table S5, entry 13
  C   0.62500287949084     -0.03932190655006      3.78378622977781
  C   1.02725044594621      0.61749602728687      4.98774710608346
  C   1.16254690492019      2.01311773342913      4.72267859598919
  C   0.86690610050416      2.25886543786335      3.33469667035524
  C   0.37241021820506      0.99208749826923      2.77647483677285
  C   1.43902057599130      3.02888768641420      5.80083368736703
  C   1.30786991518175      2.42416106514499      7.20499342464117
  C   1.92121556343577      1.02653255730403      7.29294927392099
  C   1.22352792070558      0.03957261352367      6.35364419986678
  Fe  2.51167661412660      0.93303351304466      3.62223590860113
  C   3.78814417768453      2.06818232059364      4.01854781732955
  O   4.55233769476919      2.86661584766436      4.36057402255902
  Si  0.53127566075596      3.91797464352303      2.55120684645520
  C   -1.01597021607473      4.63439633117882      3.37023162768181
  O   -0.03098481622888      0.79009221053316      1.60370314518410
  Si  0.19965877949130     -1.80240963563120      3.36749087893693
  C   -1.64960279828361     -1.84543378716180      2.99508357654919
  O   3.52043777100395     -0.73011293707835      3.84163614687594
  C   4.28556740029808     -1.08483029396469      4.78708764656452
  C   1.95512770133577      5.12212411458351      2.79154706723790
  C   0.14007135692477      3.77327385562997      0.71860341135155
  C   0.55452892878742     -3.00250626511510      4.77534967238825
  C   1.16476799502165     -2.35983302218107      1.85569615494368
  H   1.78755664063156     -0.89096546195611      6.29814482864009
  H   0.23821083474157     -0.21713753125652      6.76094809770957
  H   1.84992706352434      0.65536896376351      8.31825344744200
  H   2.98008339135593      1.06493896149048      7.02840222803992
  H   1.78105670707013      3.09008519754595      7.93031636933922
  H   0.24840443467120      2.36713250736516      7.47621524806792
  H   0.73477986900444      3.85657791243307      5.69371571751147
  H   2.42872715838879      3.46941035742485      5.67760067740716
  H   -2.22710700493333     -1.56467747525891      3.88060402818904
  H   -1.97670290834087     -2.83672574856455      2.66951929046316
  H   -1.87472860167157     -1.12718409921389      2.20507777724459
  H   -0.00489452597748     -2.74846850241349      5.67832523265875
  H   1.61708770225300     -3.02048788348088      5.02744137795437
  H   0.26019238110182     -4.01045227437404      4.46826813935175
  H   2.22570703434023     -2.42001671461374      2.10509962191992
  H   1.03970873837967     -1.63196107180511      1.05365903026976
  H   0.82369117636392     -3.33827009290550      1.50587822681231
  H   -1.30661724594731      5.57035608717532      2.88545051718231
  H   -0.86439083735419      4.83826789724550      4.43228059952949
  H   -1.84908065382078      3.93296753708928      3.27641438077041
  H   1.68829731256241      6.09735458424535      2.37458939227107
  H   2.85288323272600      4.76706977928632      2.28173321158831
  H   2.19875641847305      5.25749830751994      3.84724121387847
  H   -0.16553706025507      4.75040196396674      0.33293758344363
  H   -0.67090950078651      3.06209658611930      0.56554122937234
  H   0.99530954916416      3.42513622337257      0.13877604637798
  C   3.26427313589880      1.62247988288884      0.99480171942017
  O   3.06240578589177      0.52808817950195      1.34534477239311
  O   3.47672305876341      2.68967129956051      0.59868652941542
  O   4.58860690911579     -0.48922124703416      5.82274524921079
  O   4.81980128202328     -2.34185897683298      4.55640573667257
  H   5.38995174864898     -2.54062075658909      5.31314453201959
55
Table S5, entry 14 
  C   0.69792499804173      0.01617207525339      3.85628146995422
  C   1.11955101941813      0.70698037331706      5.02526139132960
  C   1.25253005550329      2.09171828374554      4.69116467748169
  C   0.84939786632514      2.29423138441188      3.32311489945129
  C   0.36193908627564      1.01570243373149      2.82974618350619
  C   1.53941359920942      3.15040640861536      5.72637491125586
  C   1.38920863811464      2.60703347801096      7.15514424803595
  C   1.99159837277885      1.21092185499449      7.32216201695868
  C   1.31300429054685      0.18182796180759      6.41503941570229
  Fe  2.63519913566152      0.99928649588625      3.57637873163606
  C   4.01489984486226      1.68316577736616      4.40427773027758
  O   4.92435177319332      2.17797993801433      4.92215419817579
  Si  0.44834151495800      3.88619640342236      2.45323770937575
  C   -1.32443238712368      4.35924577913120      2.93241180220633
  O   -0.19452745678114      0.77487442938140      1.72371837917389
  Si  0.25038011393068     -1.75282523216977      3.49645053600053
  C   -1.62406924874157     -1.79458676507118      3.26703705347377
  O   3.59280019147287     -0.79231907751044      3.28824646875142
  C   4.07371318987447     -1.50425909776329      4.21206418911629
  C   1.58480843946121      5.30182776682226      2.94168814291920
  C   0.49691855478408      3.67407453711268      0.58929407976031
  C   0.70075496967586     -2.93470075173205      4.89460659292486
  C   1.07324989250934     -2.32928530804868      1.90911682210998
  H   1.89332633449272     -0.73948386203918      6.39637358611504
  H   0.32838999025764     -0.06514361182435      6.83341760966836
  H   1.89324912932377      0.89077247409254      8.36313657335747
  H   3.05973997694275      1.24334964764572      7.09156036640886
  H   1.85061411942124      3.30326590368936      7.86000950499818
  H   0.32473917731268      2.56304781926486      7.41139532925027
  H   0.84499925778694      3.98211283471953      5.58820378218972
  H   2.53637658741044      3.57237911782255      5.58784944101184
  H   -2.13729649728928     -1.51537455379565      4.19183222107714
  H   -1.97830073758218     -2.78195292390719      2.95754831243420
  H   -1.89437853429776     -1.06784347389497      2.49945974340047
  H   0.17019466837376     -2.67824255119620      5.81463780407822
  H   1.77068952321112     -2.92585237594153      5.11110406587874
  H   0.41409062852687     -3.95198000835812      4.61128010459542
  H   2.14800173281067     -2.43189036516354      2.05730663596596
  H   0.90460563436234     -1.57525099810897      1.13925407125973
  H   0.65859249259889     -3.28464083857949      1.57426558698297
  H   -1.64122177951534      5.27199415777921      2.41961095428684
  H   -1.41525266869855      4.52972517943797      4.00909508131120
  H   -2.01645275480343      3.55879765472174      2.65850121002550
  H   1.35670046301996      6.18546704667468      2.33840951983019
  H   2.61649382392292      5.00043503245716      2.75682974745398
  H   1.47570298631425      5.57436715659178      3.99301768198294
  H   0.18166737133028      4.59501477151322      0.08961439040052
  H   -0.17116448623600      2.86197750014334      0.30486507992547
  H   1.50389518803208      3.41197512886221      0.26112203103062
  C   3.32960470780940      1.95650739262314      1.96694517540775
  O   3.16914229023597      1.05625442350071      1.12489332710061
  O   3.79805124531461      3.09858836460732      1.86305711752053
  O   4.10697116636301     -1.31579884014905      5.43319805470829
  O   4.64343525964351     -2.67592204029478      3.71392268969034
  H   4.97279724965380     -3.16150431162305      4.48367155107510
55
Table S5, entry 15
  C   0.55176769402799     -0.00871898545867      3.72535132133057
  C   1.04489523188101      0.61812832813859      4.93479439724665
  C   1.19707443693201      1.99258537278609      4.69827963499066
  C   0.83065569977946      2.27051124399525      3.32148288685667
  C   0.23874209314338      1.04632422819196      2.77956819007504
  C   1.59007512638004      2.97764010247809      5.76867112536515
  C   1.42897995899662      2.36564563176035      7.16615866828907
  C   1.98926866578826      0.94328491937761      7.23626300123262
  C   1.26823691346704     -0.00904720552121      6.27567698210592
  Fe  2.51128881973243      0.92879506357204      3.44485671491768
  C   3.82542632781065      2.00997376038658      3.54332257028712
  O   4.69974117572738      2.79246359443925      3.59098184415378
  Si  0.59472445289628      3.92109767678593      2.54646862671270
  C   -1.00111233957836      4.68691346476304      3.24398893434093
  O   -0.40160386096268      0.90948254542932      1.68636443412547
  Si  0.08607723667142     -1.73785834668347      3.32392736078461
  C   -1.80559078171908     -1.84516633637642      3.24031363841407
  O   3.45900650265448     -0.76852569214693      4.09026979675517
  C   4.31459634702455     -0.96955456018445      4.97507342681115
  C   1.99765144869775      5.12514605301747      2.93002317223415
  C   0.39194355687296      3.81115502029201      0.68472797300592
  C   0.69034197030537     -2.98111609103403      4.61617988548854
  C   0.72909317611828     -2.23686728133911      1.62869779339270
  H   1.83299995446301     -0.93676023844957      6.17617709738015
  H   0.29742174515597     -0.29167556213525      6.70720856421791
  H   1.90341415493929      0.56142777373829      8.25831879918322
  H   3.05079111302502      0.96360168662760      6.97809280287302
  H   1.92125773021066      3.00084431711938      7.90862455909740
  H   0.36464071079508      2.34460779403821      7.42869781775894
  H   0.96552424884819      3.87345960918928      5.69515027849380
  H   2.61949525368760      3.31889003245613      5.62976518114669
  H   -2.26160536988648     -1.61046840957429      4.20664919518512
  H   -2.16292457910348     -2.82684808208847      2.91311741360095
  H   -2.14522533252328     -1.09752316316271      2.51959655210901
  H   0.21184971766730     -2.81004839487406      5.58356666731042
  H   1.77073074715945     -2.89461145402371      4.75272706023548
  H   0.45286603242349     -4.00076643434932      4.29674084298910
  H   1.80601682330078     -2.06812170907642      1.57020510698080
  H   0.26453321143993     -1.57199606495664      0.89837832237177
  H   0.48225779163576     -3.27425022320642      1.38072574314587
  H   -1.21397200870084      5.66546923757428      2.80265460370686
  H   -0.94147159408870      4.81016232759993      4.32892167282526
  H   -1.84733432634180      4.02773161435530      3.02977457121073
  H   1.83692863938100      6.07343766673437      2.40816971911620
  H   2.94954961007254      4.70152506534486      2.60368411667099
  H   2.07430539653090      5.33189090022197      3.99968453795022
  H   0.15114699120826      4.78309975342238      0.24344384178005
  H   -0.39990784711338      3.09607075266270      0.46177970329808
  H   1.31452931741379      3.41148096751437      0.25986784362610
  C   3.05410057026197      0.63222587343775      1.54254091260122
  O   3.53090416778904     -0.49462137477978      1.18763109345639
  O   2.94163100146989      1.59563590195063      0.71816655820570
  O   4.69666009470282     -2.07458045396540      5.42324140972890
  O   4.92640913263014      0.15551337092327      5.51648432095109
  H   5.55047704889883     -0.18800558693793      6.17116671187624
56
Table S5, entry 16
  C   0.51701027085045     -0.03615554809671      3.81172158507797
  C   0.88815243171862      0.59342557886246      4.98233781921175
  C   1.07013892423581      2.06735521430721      4.73467489323029
  C   0.74628691193571      2.36395641157943      3.42572288856429
  C   0.14138993568691      1.08661279529660      2.87045873144704
  C   1.50602859916455      2.98603554567842      5.82950106881315
  C   1.24888702763076      2.39420695811058      7.22174115401920
  C   1.75775478380083      0.95820432487845      7.32247478931618
  C   1.03810164200119      0.02504168773116      6.34634529333206
  Fe  2.64194300780619      0.93605986626012      3.59945582382623
  C   3.96553316899295      2.19021846497464      3.39129174284767
  O   4.77580210106115      2.97029426730193      3.31517092485882
  Si  0.53446263113496      4.03742309567422      2.53065186195701
  C   -1.15199394049375      4.61732324023678      3.10794458005380
  O   -0.58545959182844      0.99994341213632      1.91211191264462
  Si  -0.00521441908832     -1.82186506157808      3.39438616830160
  C   -1.86979450644314     -1.74094274305536      3.23361113256670
  O   3.51747280692089     -0.23890032520147      4.73070467333128
  C   4.77025229502476     -0.57035727492925      4.87890832174214
  C   1.89269979042030      5.21781332473361      3.03227110809453
  C   0.54922259843284      3.74050309596391      0.68836652111676
  C   0.50478593077501     -3.00170521957593      4.75125656673849
  C   0.78706848275226     -2.26181213388936      1.75631581483038
  H   1.52194806855781     -0.94790518772658      6.29173022920833
  H   0.01731010172008     -0.15860618535174      6.70311254220466
  H   1.60671113128821      0.57983079259756      8.33333539852987
  H   2.83222603436203      0.93199824149584      7.12512670276805
  H   1.74527752117568      3.02378385320197      7.95957360865098
  H   0.17809153794522      2.42820094543045      7.43912908351867
  H   1.01404670260107      3.95088154277315      5.71008065212387
  H   2.57879988001587      3.18043581733312      5.72364893026004
  H   -2.33250338451363     -1.41884058260027      4.16907388121778
  H   -2.25736059152326     -2.73008977370180      2.97693789241774
  H   -2.15965526520482     -1.04297526084970      2.44873385195121
  H   -0.02757413785638     -2.79337065848406      5.68082099351156
  H   1.57760467643327     -2.97595893445280      4.95037088560604
  H   0.24299567056513     -4.01526314390128      4.43597536442295
  H   1.86723165200062     -2.39402182636302      1.83907780773667
  H   0.58139090362824     -1.50204688850217      1.00174453523355
  H   0.36630294824666     -3.20794164466330      1.40651578303946
  H   -1.38905287551430      5.56843723386896      2.62508960379290
  H   -1.18743416497371      4.76524297527848      4.18905854502594
  H   -1.92094026780861      3.89354894949707      2.83171079308341
  H   1.69485059418281      6.17885913186381      2.55048894177202
  H   2.87027851781136      4.87732156848493      2.68675424769030
  H   1.94129048372527      5.38643377148494      4.10804699140567
  H   0.28349427635753      4.67038378232020      0.17936028610557
  H   -0.17871563422043      2.97905080518088      0.41247271003467
  H   1.53173913402215      3.42330889449825      0.33445577908658
  C   3.18966585472114      0.18044190973350      1.93824843182105
  O   4.10430097503176     -0.64920861740273      1.60736257479830
  O   2.32223758507376      0.71506080328369      1.30039718094831
  O   5.24533364817731     -1.06919248615637      5.86852493381287
  O   5.52098223682310     -0.31845287794147      3.75861696012259
  H   6.43253109826351     -0.62271954306229      3.90619293458693
  H   4.76512420639307     -0.73758638456697      2.35895556758949
56
Table S5, entry 17
  C   0.68299198288428     -0.04563982681581      3.86647826374865
  C   1.01302537696147      0.66483476241854      5.00641221611818
  C   1.16485675996707      2.09235961185368      4.66354665340905
  C   0.87088847361479      2.30206988832370      3.31622782115686
  C   0.42640361184693      0.98866929531097      2.79068017875835
  C   1.44857973673051      3.12813360970463      5.71288194456127
  C   1.31517643983302      2.58520688925632      7.14207690810838
  C   1.91253589806960      1.18815627391069      7.29507514201304
  C   1.20336846793157      0.17128446825109      6.39940754244226
  Fe  2.58562230346027      0.94902683055394      3.46033715506232
  C   3.84224541488558      1.80347954461094      4.34121787088197
  O   4.63737229557690      2.38278656270783      4.91397785255554
  Si  0.50292554309529      3.95652078296097      2.46381071290915
  C   -1.20554068647400      4.41376076150730      3.11309332973282
  O   0.03654181626975      0.72981701758731      1.65870872851009
  Si  0.20701105436805     -1.85038147863191      3.53727811602301
  C   -1.65211876698486     -1.78293686451311      3.29254223569397
  O   3.53619618446507     -0.69379238631950      3.24666485160728
  C   4.16687896380825     -1.31298937088632      4.19321586427598
  C   1.74543888148502      5.27241117082361      2.94110186327214
  C   0.41182438861118      3.72987714941807      0.61213775526210
  C   0.64410054288041     -2.94174619230844      4.99443848832544
  C   1.05682676275994     -2.44951472096683      1.97982848120214
  H   1.73169238529123     -0.78003329422331      6.39099412921032
  H   0.20367394383291     -0.02977073203688      6.80204955613054
  H   1.82338683236063      0.85902186349451      8.33108808021684
  H   2.97937034578082      1.20387550454462      7.05780378986286
  H   1.80002372326011      3.28063185767525      7.82773870506073
  H   0.25769696622792      2.55412207700857      7.41863744983955
  H   0.76042380424834      3.96089481970070      5.56455657807943
  H   2.44327038198028      3.54979892272163      5.56398766487679
  H   -2.15220259256338     -1.42790990068058      4.19685830321261
  H   -2.04137981158081     -2.77391349293738      3.04719939856308
  H   -1.90343947577789     -1.10450341294030      2.47608833438581
  H   0.10752506951924     -2.64526673481128      5.89732211897251
  H   1.71355803793113     -2.93479547693990      5.21460974187989
  H   0.35668954361563     -3.96920773490492      4.75594756651828
  H   2.12823392035847     -2.57854372280314      2.13263346104021
  H   0.90037958422000     -1.74426969422248      1.16309692285611
  H   0.62957824774930     -3.41233249455890      1.68764910721435
  H   -1.54426360328730      5.33918182882055      2.64041059138876
  H   -1.20568288041268      4.57089267506157      4.19406940795443
  H   -1.93177545919533      3.63136223846128      2.88248794126760
  H   1.50538675790859      6.18971665121594      2.39639677973987
  H   2.75413183483619      4.96287982633095      2.67011082096789
  H   1.71617626508102      5.50101155817755      4.00714355292274
  H   0.09692550665593      4.66982598291244      0.15103340978694
  H   -0.31634347448010      2.96076459616703      0.35664503531247
  H   1.37683956591236      3.44072049060531      0.19598413062923
  C   3.46172089262068      1.76540798158011      1.91290325081730
  O   3.91924858861739      0.77346145441054      1.10437889209366
  O   3.53779958566685      2.91130238482068      1.56087143291166
  O   4.25033755910102     -0.96789685607276      5.36345229766835
  O   4.75078013212581     -2.44345435087162      3.72675456696754
  H   5.20374664152413     -2.86814803630599      4.47162549809186
  H   3.95239973482538     -0.06450055815745      1.61448150792982
56
Table S5, entry 18
  C   0.69156524788550     -0.00411757130787      3.84414756939171
  C   1.04088720876239      0.70107674081670      5.02228670038762
  C   1.14939052872921      2.09627087067927      4.70064946799242
  C   0.85694514450321      2.28719345580850      3.32037564210179
  C   0.40237366968807      0.99275435306973      2.79296598202983
  C   1.39193072268634      3.15251923937389      5.74821091078119
  C   1.24989025221954      2.59436645369293      7.17151139917209
  C   1.88289325564603      1.21165593794837      7.33119187070731
  C   1.23084782462797      0.17634302336847      6.41151946687452
  Fe  2.57701897516781      1.00414176375774      3.59330021632194
  C   3.91233494021167      1.78510826661015      4.49917376978597
  O   4.77154555401217      2.33248486533615      5.02258863230337
  Si  0.50329744761803      3.91246260360282      2.45756247938563
  C   -1.21389586301711      4.42975964238175      3.05860639820348
  O   -0.07242554314311      0.74582693621453      1.66385671407261
  Si  0.23416936332195     -1.78873663331823      3.50738128988179
  C   -1.63733858980345     -1.78004789158937      3.28953406996557
  O   3.49375463885630     -0.71270272290302      3.33973282991790
  C   4.20611191665207     -1.32308465256043      4.21165128777041
  C   1.74234328447107      5.24706294914412      2.90948817363895
  C   0.41833265633701      3.69720341097310      0.59941225506352
  C   0.68119144312883     -2.93102751173298      4.93247748635869
  C   1.05147832749568     -2.39922387623712      1.93178184707134
  H   1.81634781528611     -0.74213273330617      6.39585117562869
  H   0.24387963625927     -0.08612206095411      6.81037986686996
  H   1.78242334269458      0.87918953226868      8.36666846836675
  H   2.95276974958993      1.26637113851016      7.11397158761875
  H   1.69658156586598      3.29611118451315      7.87860344047515
  H   0.18712226910304      2.52628497772321      7.42525166079494
  H   0.66976021612449      3.95855198133447      5.60468554026677
  H   2.37221296723944      3.61179683410829      5.61789125844519
  H   -2.13304632744157     -1.46190291958510      4.21085747323291
  H   -2.01556781853007     -2.76850308822270      3.01582210652190
  H   -1.90701321304340     -1.07495971113719      2.50185264026382
  H   0.15774932180650     -2.65052808212230      5.84886614948046
  H   1.75281235651785     -2.93183340467267      5.14228795443482
  H   0.38472343246248     -3.95189985064166      4.67503888325693
  H   2.12250321081578     -2.54189192838966      2.07680025897675
  H   0.90068659118780     -1.66648375954875      1.13817973161872
  H   0.60761731194741     -3.34910462850857      1.62098345834079
  H   -1.53279126157594      5.35177245356897      2.56504664343739
  H   -1.23319086251998      4.60314920909082      4.13757696891848
  H   -1.94793662149844      3.65336225676772      2.82890504775774
  H   1.50565305280860      6.16242311836465      2.35951628916927
  H   2.74525721129177      4.92001934390981      2.63457873224358
  H   1.72392102786515      5.48011412126584      3.97535332946300
  H   0.09733699801958      4.63119744939895      0.12928976026313
  H   -0.29756359329213      2.91355578644450      0.35401172192122
  H   1.38891860352022      3.40866571834374      0.19495971881437
  C   3.42424954944474      1.71366239188401      1.94379404815611
  O   3.89847770844806      0.69749998931291      1.13841270650678
  O   3.59062588237880      2.84713251208525      1.54462623698866
  O   4.39420817454388     -1.01995961228235      5.38521037391557
  O   4.78417329835407     -2.44592546846784      3.67943181529090
  H   5.29418467155376     -2.86427085156360      4.38895500495859
  H   3.82733132671503     -0.13091155262165      1.65508348842219
56
Table S5, entry 19
  C   0.58505165501136      0.02924634482838      3.74218050076053
  C   1.05615214209673      0.67304165230382      4.94806500356328
  C   1.14703403684437      2.05782562586008      4.71181150226790
  C   0.76584208754378      2.32446078376427      3.33952373004463
  C   0.21123428432418      1.07696250985127      2.79944400659310
  C   1.49254016883913      3.06143106730404      5.78251467402417
  C   1.43209014738103      2.43101638701959      7.17883262366461
  C   2.07538051420485      1.04457786083251      7.20711856677091
  C   1.34046984955463      0.06370174356041      6.28702569635134
  Fe  2.46238807661177      1.03600410763389      3.44453516738940
  C   3.72801031396245      2.19120595971624      3.64435535866435
  O   4.53366961752064      3.02529796287828      3.75893593172519
  Si  0.46321071586958      3.98018481837967      2.57694055969288
  C   -1.16572170548111      4.65653115101435      3.27526829795800
  O   -0.40030107458365      0.91225390168312      1.70509180168128
  Si  0.20574326791162     -1.72861954496819      3.32569100535545
  C   -1.66332688580837     -1.88793479002938      3.08386313601603
  O   3.46323073566655     -0.68764476789831      3.94460410254759
  C   4.31772515179309     -0.83509795273767      4.86732624774404
  C   1.80891729983845      5.23907353659879      2.98076186261825
  C   0.28238392140396      3.86380845872008      0.71389209813822
  C   0.72143683783521     -2.94190229127592      4.67850983397597
  C   1.04384094170990     -2.23290717715572      1.71672758633542
  H   1.91682483965011     -0.85517796534068      6.17604491613582
  H   0.39084815658694     -0.22970294565772      6.75323459138309
  H   2.07462954899457      0.65441436740660      8.22887653444881
  H   3.11557456801018      1.11663983743309      6.88110039627522
  H   1.91985430835350      3.09104613024639      7.90132814247602
  H   0.38498236398098      2.34425945014881      7.49048298925477
  H   0.79047197926047      3.89875888014600      5.73378649337190
  H   2.48123038402638      3.49291324506478      5.61297259410998
  H   -2.19573046472427     -1.66523256206388      4.01338472003263
  H   -1.95483065428351     -2.88765577801025      2.74781930059576
  H   -1.98053066587971     -1.16152264756361      2.33350994424909
  H   0.19825764846726     -2.73970900477253      5.61617923504895
  H   1.79540328653544     -2.88677696126352      4.86736746378411
  H   0.47413643206605     -3.96170793017345      4.36731476365363
  H   2.11776621393023     -2.35378622397230      1.86155169766220
  H   0.89089824079906     -1.44508637342108      0.97779749188985
  H   0.63175940181907     -3.16988084428253      1.32980126412105
  H   -1.42839408930025      5.61904190298767      2.82675394476452
  H   -1.10914765235341      4.79319702951038      4.35852907886627
  H   -1.97889513672455      3.95473301144845      3.06982874187007
  H   1.58602366388218      6.18513671995218      2.47822643452730
  H   2.78472316969428      4.88785481203345      2.64004654098770
  H   1.87789264394520      5.43162484238421      4.05298559371877
  H   -0.01483488111119      4.82449587128368      0.28330687498921
  H   -0.46945066921873      3.10987080753671      0.48069914210000
  H   1.22118414329706      3.52991198544403      0.26899267582422
  C   3.01947322438619      0.77189927528972      1.58760930272504
  O   3.92158096274404     -0.28275312982055      1.37024000665696
  O   2.78334135553488      1.43526117294900      0.58801244747142
  O   4.91120410970001      0.00811893614291      5.54136708391718
  O   4.58631975067504     -2.17545501182094      5.10852737082251
  H   5.26133514450708     -2.19374678246180      5.80234957232689
  H   3.96799357269927     -0.73652046466682      2.23566135605648
56
Table S5, entry 20
  C   0.50178628431377      0.01864703502700      3.82906618158186
  C   0.86946902418531      0.61650540167622      5.06024798584352
  C   1.04834203130765      2.03762394826028      4.86270358319826
  C   0.75697682713196      2.35858190719990      3.49492508360528
  C   0.34355910063044      1.11575461037628      2.91690670962725
  C   1.38721466171834      2.97971971568891      5.97690470455465
  C   1.21882859282587      2.31214064059808      7.34688661818538
  C   1.80932786024934      0.90314058797762      7.36433178854129
  C   1.09391638839027     -0.02930433923790      6.38135044254615
  Fe  2.43167281644601      1.02038729507062      3.69037368440621
  C   3.77478526882802      2.33049859159081      3.64302944785189
  O   4.51913646647710      3.17769249086998      3.65029001642186
  Si  0.40594311027197      4.08215772087369      2.77100767780497
  C   -1.27017550441762      4.53608846937341      3.47251579246372
  O   -0.03175817003954      0.90423536591562      1.66985378167573
  Si  0.08363411328794     -1.77863049136171      3.34924243547721
  C   -1.68149304638301     -1.72450575822343      2.72851960255737
  O   3.44115997395071     -0.41646649609502      4.35126855851060
  C   4.70083428815221     -0.58200562461697      4.06719621447710
  C   1.73556592254585      5.30557518844394      3.23643332220431
  C   0.29561410897126      3.92993103339898      0.90432077745708
  C   0.22330257373031     -2.90961683967512      4.82933038096438
  C   1.27008471076486     -2.30008097171090      1.99779270746062
  H   1.63953833376894     -0.96248392338124      6.25484802956913
  H   0.10675548373096     -0.29222042703620      6.77662173477081
  H   1.73222184263833      0.47794208823062      8.36498153340928
  H   2.87361695424424      0.94678450791180      7.11425229009690
  H   1.69874979790277      2.93313766844228      8.10314150143087
  H   0.15573743313801      2.26548154560722      7.59858625619638
  H   0.75198603858716      3.86385936853027      5.90032262737725
  H   2.41232175256933      3.33981455509141      5.86384813381243
  H   -2.35958860708373     -1.38874599145685      3.51636237911651
  H   -1.99141355520469     -2.72352225527685      2.41193479372208
  H   -1.78317236174100     -1.05045748744293      1.87781997061367
  H   -0.41910788922126     -2.58952636670563      5.65091107560143
  H   1.24767305797081     -2.98612534001218      5.19683238691276
  H   -0.10018683882242     -3.90734083091749      4.52063114748930
  H   2.29525314618003     -2.32342672829226      2.37380875396447
  H   1.21305780685059     -1.62558577427933      1.14257978949064
  H   1.01536483701409     -3.30345017191326      1.64903811260779
  H   -1.61180609343183      5.47703379544434      3.03501882010920
  H   -1.24241923637200      4.65672846865517      4.55705805456482
  H   -2.00511761230767      3.76466169785659      3.23290762907524
  H   1.41411734351086      6.29640885411709      2.90558216112476
  H   2.67678166835841      5.07631600392658      2.73436445444967
  H   1.91470047037271      5.35224113730116      4.31063171944145
  H   0.15509251486261      4.93262837386501      0.49256965517010
  H   -0.57341287469734      3.35866395863662      0.56209735171375
  H   1.20176021794603      3.51764038082072      0.45436516014834
  C   3.69655860730553     -0.07962107690063      0.93159995402478
  O   2.94797993329004      0.60935475062622      1.50630358897134
  O   4.40388910118505     -0.76044910433165      0.33148533734891
  O   5.37249288248038      0.10413403389213      3.30580287298571
  O   5.20556343698842     -1.65148106570680      4.71155495748893
  H   6.13631692563760     -1.74351501011654      4.45200231627921
  H   -0.06165992098998      1.72670588339430      1.15238295350540
56
Table S5, entry 21
  C   0.51798194033755     -0.04857252564773      3.82039154252771
  C   0.97502160711002      0.58932477787568      5.02905993059917
  C   1.10474898639215      1.98417971413973      4.79523627255978
  C   0.75779442583146      2.26877322837015      3.41767134505962
  C   0.34673106456162      1.01167416749659      2.89103945551658
  C   1.42200099323067      2.97920292038053      5.87774173305029
  C   1.34688962672059      2.33450848974267      7.26664198812542
  C   1.99576798239629      0.95136702483690      7.28592142836146
  C   1.26331320623460     -0.02703118054099      6.36066857938221
  Fe  2.40115963915692      0.91669863679927      3.57372070264167
  C   3.69049954584629      2.10271827495066      3.87318932992506
  O   4.44228609282793      2.93107358531319      4.12294544735498
  Si  0.48257274775273      3.95908800140285      2.65369658863260
  C   -1.14535695651104      4.60782212180488      3.32806767461896
  O   -0.05601088163734      0.76420335428356      1.62571517027178
  Si  0.06407139017093     -1.82449739539514      3.39347538962408
  C   -1.74667571096195     -1.80588848545383      2.88683060077987
  O   3.43483504875917     -0.69305253599457      3.91163151538726
  C   4.46155687753036     -0.76114857075688      4.66702595151175
  C   1.87546286764812      5.14227033967774      3.05294800182057
  C   0.33260393429817      3.80371319036933      0.78238312298425
  C   0.29133049910380     -2.96686425524600      4.86268527332051
  C   1.12814268838055     -2.41330967883738      1.96697131086187
  H   1.84167521735124     -0.94171331310888      6.23545165704248
  H   0.31041351003189     -0.31787554823529      6.81557149708639
  H   1.99028154415039      0.55060113463978      8.30132319802687
  H   3.03807240446862      1.02725115827764      6.96696306071712
  H   1.82800247203935      2.99079304560048      7.99402871785291
  H   0.29794861588844      2.24450534552329      7.56628693661393
  H   0.70564247776857      3.80160993363276      5.81412114620308
  H   2.40352181081063      3.42880032865272      5.72656084957701
  H   -2.38007858265213     -1.48321654905751      3.71698161106265
  H   -2.07044705041895     -2.80135476273891      2.57214405926241
  H   -1.90187634660333     -1.11720800125299      2.05505220543679
  H   -0.30721397676357     -2.65121431227366      5.71922645454550
  H   1.33580135611636     -3.01966464947356      5.17521920245841
  H   -0.02968961613495     -3.97248090479829      4.57774854045465
  H   2.17487305217738     -2.43305037401518      2.27594801047015
  H   1.03505156334252     -1.74225359948951      1.11219266255554
  H   0.83132856661045     -3.41708602306433      1.65236563254982
  H   -1.38671802240661      5.57537455544281      2.88130471679907
  H   -1.11148323006678      4.73342514535863      4.41226355159854
  H   -1.95565773765964      3.91369306261008      3.09296689641513
  H   1.64650138494327      6.11571528691278      2.61148670014546
  H   2.82431776048562      4.79726053299583      2.63826509133702
  H   2.00336524397383      5.27918707729642      4.12732539161725
  H   0.19939667620811      4.80832579215718      0.37219175473232
  H   -0.54683704182993      3.23986574937087      0.45618229318856
  H   1.22079448963329      3.37960428668998      0.30885194432786
  C   3.31302405999897      1.18261757916538      0.61891842422543
  O   2.97045424958474      0.41104965962211      1.42277327388974
  O   3.64905798079809      1.94556906864382     -0.18008312801025
  O   4.88189320089304      0.06669413476885      5.47412020758643
  O   5.13206546251820     -1.94985044471380      4.49746775254051
  H   5.87915187017107     -1.93768084073079      5.11407655428812
  H   -0.12677798060778      1.58948024602009      1.12600077848569
56
Table S5, entry 22
  C   0.47960395455432      0.02190353113802      3.78270501591222
  C   0.88260723338857      0.64207108405780      5.01949599520537
  C   1.09653093242341      2.01520176167846      4.80773299326811
  C   0.83877213987576      2.31256863194206      3.41512207310426
  C   0.39935331310372      1.07368507162733      2.83426482950001
  C   1.49765081660100      2.97335575961517      5.89743978229882
  C   1.35953505927259      2.32413829391009      7.27921141992518
  C   1.90917649944294      0.89729074745613      7.28908587262945
  C   1.13463726826945     -0.01905363557813      6.33755352413617
  Fe  2.46012185215719      0.93752694992103      3.51039368541923
  C   3.73901704364502      2.15540819131623      3.46132592971106
  O   4.48241312345291      3.02735733745227      3.41594729834921
  Si  0.49684066312255      4.01752744192833      2.70500954845457
  C   -1.12859038699285      4.52572152062360      3.51444379361822
  O   0.02434951563454      0.91756354848598      1.54524700648938
  Si  0.03743007710359     -1.75713993943151      3.37211493320712
  C   -1.60950987229470     -1.74337523707793      2.46235772086706
  O   3.37758084870648     -0.56250034044862      4.26156157842246
  C   4.65109350707950     -0.68206181325477      4.33216769510166
  C   1.84040023805516      5.25699258841162      3.13157453494303
  C   0.26547356480924      3.96322652920515      0.84680216894066
  C   -0.15126000854481     -2.78121747568674      4.93804385329778
  C   1.38391036001969     -2.49070794389612      2.29475046295046
  H   1.68181211935230     -0.94832370997998      6.18273601949457
  H   0.17224235358571     -0.28835867023179      6.78470122809587
  H   1.86545413692409      0.48484218574158      8.29910283690401
  H   2.96242403766246      0.91310805934702      6.99153482966863
  H   1.87657123608729      2.93535907576498      8.02132631214553
  H   0.30302798906543      2.30420934686525      7.56554196451757
  H   0.87415354125390      3.86878363457889      5.84925986402862
  H   2.52473684727214      3.31403534427598      5.74904978973569
  H   -2.40009610211546     -1.34523068026788      3.10379900758838
  H   -1.89229746695036     -2.75636950977601      2.16288613925168
  H   -1.54918104911307     -1.12016838489762      1.57040993043624
  H   -0.84349966817421     -2.31645334107589      5.64269551980389
  H   0.80355205213451     -2.92712565075269      5.44534498647964
  H   -0.54912360555679     -3.76534362914732      4.67501275673798
  H   2.33146538367877     -2.46904743135556      2.83541889690565
  H   1.50873851253813     -1.90720243093550      1.38101925418568
  H   1.14592553810969     -3.52124000771306      2.01714372539904
  H   -1.46638298171820      5.49538820182037      3.13992839215308
  H   -1.03097420267343      4.59596772038981      4.59979643118277
  H   -1.90373100924765      3.78787984792792      3.29330561844055
  H   1.52270383904239      6.24989489589655      2.80165152194628
  H   2.77290825006777      5.01193235164627      2.62025112677991
  H   2.04306996464385      5.30283036818573      4.20228458010375
  H   -0.00641294031812      4.95728809574805      0.48200097984526
  H   -0.52796632191283      3.26654034901339      0.57679845933909
  H   1.17972103877505      3.63968439067728      0.34640773358249
  C   3.05754154775081      0.66599736226330      1.54632813907830
  O   4.09511391590957      0.00734805168275      1.45824790079746
  O   2.36468732766016      1.15035537267148      0.61134616536299
  O   5.50517163649947      0.19671056089141      4.39073756240997
  O   5.01802584310743     -2.00211360761717      4.37082436695029
  H   5.98369531927992     -2.02208626532533      4.44809796561393
  H   0.86416017449402      1.10908850029234      1.00722127928371
57
Table S5, entry 23
  C   0.80650761567849      0.02619729418709      3.76082012643597
  C   1.02407788738040      0.70129233134536      5.00592048287988
  C   1.12489970555168      2.12557680467741      4.76136871236438
  C   0.87962140087766      2.38029284045431      3.36921089834898
  C   0.57657882113432      1.09018845980351      2.80814829732654
  C   1.39699037923256      3.11235596742985      5.84029427284249
  C   1.19614758022934      2.51533906968183      7.24014625061604
  C   1.77451907111153      1.10621981331032      7.35796774365680
  C   1.12782162169118      0.13457356286042      6.36583683168115
  Fe  2.74585717359554      1.08448767745617      3.73483176212659
  C   3.92722805540405      2.68282597608141      3.49565612478301
  O   4.61571018331627      3.55736500899949      3.40362339976430
  Si  0.43277001167406      4.07469037337164      2.55286245731760
  C   -1.21280268071777      4.44730525693236      3.35817444185897
  O   0.17793242129835      0.82328206747767      1.60323530248001
  Si  0.34319906077700     -1.79928844908950      3.34219054849921
  C   -1.50709309935639     -1.64020014069666      3.11872986715747
  O   3.82954181959127      0.04794874061462      4.71124344708996
  C   4.16902855728422     -1.20987120608062      4.91559136551443
  C   1.74809046052182      5.34042912579488      2.89811214687453
  C   0.22287439774640      3.77416809577419      0.72182543418733
  C   0.78050661998513     -2.92753784607328      4.75706660461370
  C   1.19156263980368     -2.28452326932900      1.75347306618471
  H   1.62585115192035     -0.83332702920866      6.35336672723188
  H   0.09196854896025     -0.07158877571350      6.67078303763107
  H   1.61194464695122      0.72339218651912      8.36431759483618
  H   2.85452620510533      1.12632894289887      7.19118287243903
  H   1.66960325149184      3.17493661258815      7.96550632520422
  H   0.12875958145443      2.49658085487176      7.46966124964104
  H   0.77123712167589      3.99343764821340      5.68881387841621
  H   2.42634243594223      3.47457327700178      5.73996872491142
  H   -1.98995524553758     -1.29061192715942      4.03296897137312
  H   -1.90961623987030     -2.62511580086575      2.86829146923274
  H   -1.75559862768250     -0.95628641671729      2.30724184556337
  H   0.20744459859149     -2.69557592977784      5.65537737084858
  H   1.84179086820311     -2.92750727391201      5.00878914463410
  H   0.51889326459656     -3.94402196628887      4.45058367564030
  H   2.24775948289536     -2.50738700127187      1.89636369249554
  H   1.08225628392629     -1.53316585145713      0.97257878715085
  H   0.71136016428970     -3.20031167988529      1.39813092275440
  H   -1.63686023180158      5.32508859336710      2.86353117378633
  H   -1.12075293781087      4.67009155297706      4.42157974997772
  H   -1.91034091783008      3.61829904386499      3.22952897532602
  H   1.35377797934230      6.31344388668698      2.59399632853772
  H   2.64663549663731      5.15250020423898      2.30946356012519
  H   2.01510001149902      5.40655717754457      3.95316314295308
  H   0.01980161214315      4.74218423095685      0.25590620749893
  H   -0.65077017847334      3.16124358064704      0.47639688247156
  H   1.11534942033015      3.37043715022542      0.24022761505226
  C   3.34482629061399      0.57239573461466      1.72126684919429
  O   4.04564083082882     -0.48586428142699      1.53463465182429
  O   2.96155080867713      1.39416017413500      0.95225725669777
  O   4.38049206529799     -1.69898243789249      5.98853171599569
  O   4.24375955689149     -1.88020501482169      3.73800559558890
  H   4.60798617066090     -2.77351864735743      3.86611568249841
  H   4.22664492225071     -1.03112814317190      2.35940827315302
  H   0.05581190401840      1.61887977059286      1.04750046471070
57
Table S5, entry 24
  C   0.58488885597840     -0.04219535198070      3.81502166546568
  C   0.91301044544842      0.61404859497019      5.01422043571895
  C   1.15273688023896      2.02804084227271      4.73974705874885
  C   0.89498283004275      2.28199126471690      3.36771775507968
  C   0.49981905253148      1.01188467193785      2.83113275511803
  C   1.44478333140685      3.02180619930778      5.82455775706342
  C   1.19004737117233      2.43397001937442      7.21904893437393
  C   1.75149753809515      1.01994590298296      7.34670923985022
  C   1.06770985774309      0.04909116852999      6.37900966096574
  Fe  2.57486957339224      0.92271490227647      3.65872047099650
  C   3.88859432213788      2.16101754021668      3.87902714132951
  O   4.62073978305636      3.01110930204941      4.00463931557661
  Si  0.57720171253947      3.98182584442187      2.55833509631609
  C   -1.01316235868796      4.55423797010337      3.36719307505556
  O   0.11258234091949      0.75033080183129      1.60165577101091
  Si  0.07848693897052     -1.84900374305074      3.44826974278183
  C   -1.70850477854308     -1.72876515658427      2.90637025762460
  O   3.46329756904427     -0.60133141714988      4.07886949608332
  C   4.76314851973484     -0.72679306044713      4.32583295769830
  C   1.99952201471206      5.14175867271737      2.86783444890261
  C   0.25143499977294      3.74424648757413      0.72819772534537
  C   0.25541219873467     -2.90951224703203      4.97560920722285
  C   1.17318598810355     -2.49310360235634      2.07493801755416
  H   1.57934783762550     -0.91118683819786      6.34408039086135
  H   0.05150816680652     -0.16015733973230      6.73487527822993
  H   1.60778307232432      0.64986807329886      8.36161878363132
  H   2.82952349352119      1.03087414807889      7.15985371347784
  H   1.64251086025598      3.08906011274469      7.96286838023166
  H   0.11486102195227      2.41884717652632      7.41679584020635
  H   0.82929811773140      3.90736373184988      5.66476697347659
  H   2.47847179058704      3.36580643716245      5.75915131310935
  H   -2.33438351857810     -1.33440674034942      3.70968273398369
  H   -2.07622730605191     -2.72194179205104      2.63782883615310
  H   -1.81476559246512     -1.07908604995403      2.03723045226198
  H   -0.35343711701588     -2.54811380464920      5.80518855430377
  H   1.29172213638798     -2.98603205448730      5.30861869267112
  H   -0.08968183550474     -3.91548611033089      4.72246641788578
  H   2.20440192944953     -2.60097845163418      2.42071078361734
  H   1.14655409155177     -1.85300911281797      1.19298788119195
  H   0.82617454971542     -3.48474258247731      1.77532939814203
  H   -1.34630843343132      5.47704441272444      2.88601670145168
  H   -0.90237017802777      4.75168098626926      4.43402248719575
  H   -1.79615477801209      3.80455878016136      3.23486952901077
  H   1.73304662346568      6.12854279577353      2.48186437712482
  H   2.89957559305704      4.80569177323304      2.35152678372066
  H   2.22179546176275      5.24710756264820      3.93083148273988
  H   0.08377539927641      4.73404395544215      0.29563768394870
  H   -0.66743538652273      3.18425731511515      0.52580654886378
  H   1.08757959062374      3.29541155252179      0.19216642344854
  C   3.01910529739704      1.20318163532332      1.75735316365674
  O   3.28944341754384      0.00860797827775      1.20372379911004
  O   3.08261955864448      2.21524021737408      1.13322476196623
  O   5.48946775069810      0.15881969602557      4.72164257229005
  O   5.14423281709498     -1.98635973215317      4.09525435664904
  H   6.09310704421228     -2.06310190113507      4.29029401894730
  H   3.24652916292209     -0.71932979594359      1.84703757021471
  H   0.05683437445766      1.55365835868029      1.05378533034344
57
Table S5, entry 25
  C   0.51910627772748     -0.00666911311717      3.79567497205893
  C   0.96173667008121      0.61449134044990      5.00492330978234
  C   1.21008894897857      1.99227610136048      4.76746446336247
  C   0.89077410951808      2.28730765989113      3.39542456347572
  C   0.43251671472264      1.04917520239790      2.83897589219806
  C   1.63109346290195      2.94677655660056      5.85156600966882
  C   1.41510714387484      2.33583803388616      7.24230319345985
  C   1.91467671367755      0.89298572712751      7.31229678921924
  C   1.16608247545461     -0.02174379588229      6.33919286864938
  Fe  2.50765842231185      0.86868153061966      3.48281211825868
  C   3.71298786655372      2.13112797563962      3.06110408811227
  O   4.44327431167067      2.94750354585656      2.75201498038619
  Si  0.53652287999265      3.97957786295689      2.62392125397226
  C   -1.22617101886860      4.31069575317508      3.18690376692901
  O   -0.00137460223460      0.88976783434860      1.57670387663525
  Si  -0.16158311358766     -1.73257787621922      3.43131334377235
  C   -1.95736506390740     -1.46387673668045      2.95512673838971
  O   3.57170347721008     -0.27023049703909      4.60135605939575
  C   4.83573095510258     -0.39721099706067      4.79029103983841
  C   1.69807890854175      5.30890375171967      3.25087040463143
  C   0.63949407879588      3.90184796382651      0.75962125779380
  C   -0.05593459205941     -2.83054482536465      4.94668798442886
  C   0.78373785163115     -2.51645694131846      2.01525199762693
  H   1.69277258404746     -0.96752468102957      6.22454847166954
  H   0.17585514069759     -0.25769613305197      6.74218622909399
  H   1.79212666704386      0.50440101805915      8.32469989944621
  H   2.98263915888828      0.86325352357013      7.08077247500829
  H   1.92502326798094      2.94906166586610      7.98672699944887
  H   0.34838238500250      2.36389657004273      7.48590683795660
  H   1.05611247931346      3.86897120026111      5.76226063771437
  H   2.67930539496203      3.22829108705984      5.72837168709697
  H   -2.52012873716375     -1.02983084657162      3.78515196477732
  H   -2.42507740910540     -2.41292801569633      2.68122014033913
  H   -2.03043185713374     -0.78718710666901      2.10283816923822
  H   -0.61361178711898     -2.41965242632165      5.78963745909148
  H   0.97543274505162     -2.99540161029674      5.26308643414560
  H   -0.49075121945372     -3.80241622339251      4.69801218409448
  H   1.83246251110023     -2.66771505287626      2.28043424389561
  H   0.74218968441367     -1.89772112342954      1.11914766689108
  H   0.34960537795506     -3.49138286230157      1.78008439306576
  H   -1.56483845027939      5.29412852272304      2.85228898372415
  H   -1.30455774950565      4.27414994683570      4.27621341336111
  H   -1.90243353206570      3.55897469317806      2.77412258602678
  H   1.45362091524778      6.24184143470857      2.73566786218905
  H   2.74116450779281      5.07329728651868      3.03333564071666
  H   1.59840332405972      5.48418081288594      4.32204462299196
  H   0.35781508987220      4.87513690249804      0.34865753644833
  H   -0.03714397694254      3.14928424938804      0.35833944435905
  H   1.65150523577965      3.66906520295843      0.42102760466027
  C   2.95572349674641      0.15506485671935      1.64935101911348
  O   4.09032042612871     -0.54165006969902      1.52102290167116
  O   2.27974059049827      0.28319096703113      0.63702742735127
  O   5.37817357470185     -0.87451183464247      5.77053427156491
  O   5.58414914274980      0.04288023271704      3.72018852470746
  H   6.52031132741770     -0.14293180092143      3.89499063472878
  H   4.65480359332790     -0.46194000794218      2.32123909077209
  H   0.80818321989981      0.69682356464656      1.00883157059424
57
Table S5, entry 26
  C   0.62512355783496     -0.00345022384012      3.69574388064264
  C   1.11778646935322      0.58951622609873      4.90911201400846
  C   1.27152514293540      1.97697760923583      4.72870934533625
  C   0.86853792231431      2.31526148481966      3.37724916192260
  C   0.46407131615349      1.08778348921141      2.78678477141806
  C   1.70290980309465      2.90765336073057      5.83057435784494
  C   1.59483126707277      2.22770905144586      7.20045436265624
  C   2.17848641851639      0.81507584815144      7.17786328065556
  C   1.42698062900292     -0.09840214485820      6.20356448078171
  Fe  2.50871476689929      0.95249943823447      3.28065814894799
  C   3.70030392184617      2.21032470774233      3.07925002106745
  O   4.43672316788095      3.08448079283915      2.91436275207508
  Si  0.41872781491078      3.99349382763282      2.68673390500657
  C   -1.33752576342930      4.29847415479425      3.30228257073104
  O   -0.00855737509028      0.95023559500617      1.51334592153576
  Si  -0.06182580387924     -1.69138976245265      3.29618284176219
  C   -1.88054093175320     -1.44182482924490      2.87189665460396
  O   3.77855109148343     -0.43271688887757      4.03476566811650
  C   4.70014604275837     -0.15861067383310      4.87644096280805
  C   1.55846319171915      5.35716307177717      3.29633025280560
  C   0.43089717372834      4.00302487317891      0.81239716900949
  C   0.04994399201354     -2.84684790885205      4.77568399935157
  C   0.81179050803375     -2.47187448052554      1.82682597735102
  H   1.99991089914014     -1.00743208862813      6.01902042985580
  H   0.48191027028378     -0.41364619470263      6.65858020480218
  H   2.14045321854987      0.37763831465018      8.17829452769431
  H   3.22939291757496      0.87179418414004      6.88618448604718
  H   2.10623731500016      2.83477926947774      7.95100180544860
  H   0.54132903484057      2.17949689269741      7.49675129315263
  H   1.07808949572522      3.80314483963033      5.82149308114918
  H   2.72820052584501      3.24709603123882      5.66590183076675
  H   -2.42360622913900     -1.03690858485990      3.73020656543507
  H   -2.35344931516469     -2.38283868808450      2.57799841656512
  H   -1.97874235321608     -0.73363394473945      2.04789259986556
  H   -0.49518446294697     -2.44786703115092      5.63351435446394
  H   1.08259445220706     -3.02532470512323      5.08135975604864
  H   -0.39716657679178     -3.80939753882348      4.51170670463951
  H   1.86640138521102     -2.64782977802901      2.04765411616310
  H   0.75659307887974     -1.81472631835291      0.95835156009593
  H   0.34564232583477     -3.42728972000059      1.57137439694781
  H   -1.70007698856589      5.28920314061964      3.01580984749965
  H   -1.38754869758788      4.21516384032122      4.39123814258263
  H   -2.01437646569845      3.55229518442625      2.87949939695952
  H   1.28794430861737      6.29474426325581      2.80257227522067
  H   2.59957970857910      5.13500435110492      3.05426561948714
  H   1.48223677186482      5.51054176073102      4.37350867499183
  H   0.13347165908412      4.99015547433396      0.44706761013660
  H   -0.26419094017915      3.26214936745753      0.41996228986700
  H   1.42473803431629      3.77281983550977      0.42242122727775
  C   2.91147279249789      0.24772613540516      1.51611516412753
  O   3.98103950608588     -0.59686449790133      1.41737835520930
  O   2.32628487954720      0.46625220530951      0.44797065497311
  O   5.13869936914929      0.93654452889435      5.21912918294887
  O   5.23104427464893     -1.30034971879196      5.43296583503064
  H   5.93540967521403     -1.01510887886279      6.03320933160718
  H   4.25973357570224     -0.75125532894452      2.34494630772291
  H   0.79465823149056      0.84241677937702      0.92921145477765
52
Table S6, entry 1
  C   0.93256222241624     -0.18991737501375      3.58367807889080
  C   1.07406713116657      0.71550192215859      4.76609397371183
  C   1.00662770155366      2.13846682872636      4.64389067383640
  C   0.78634961819130      2.83118178104993      3.32606329455522
  C   0.86611244501949      1.86849085449860      2.13183509569418
  C   0.23340634137254      0.50683293614445      2.41558636952266
  C   1.26687389612770      2.72191346309802      5.92455393237974
  C   1.66536427132546      1.63085245856868      6.82883535346286
  C   1.37112897713335      0.37353699229572      6.12082284740605
  Fe  -0.45520330368179      1.46741782674778      5.96451322739964
  C   -1.60541998154745      2.72423655647485      5.45030819464098
  O   -2.28931257007380      3.56158514361600      5.07134226952822
  Si  1.79848258750245     -1.25562933971579      6.94371971360003
  C   0.74630833115087     -1.47807011345932      8.48128863394010
  Si  1.52457220930266      4.49025174780124      6.48123469695647
  C   0.33488614355992      4.83006355300183      7.89230726518732
  O   2.01498105608838      1.74429917464304      8.01810096213499
  C   -1.63903708560926      2.18393901934724      8.77187229833064
  O   -0.98943944466443      1.50067003790264      8.08643194224531
  C   -1.51442074470423      0.10473976358293      5.54319952692501
  O   -2.13758388321113     -0.79391342031440      5.20271507467252
  O   -2.28444694069319      2.84870018560648      9.45918332490129
  C   3.30980415265213      4.62588012063307      7.04933659753454
  C   1.24078289913473      5.74233560630890      5.11069293245702
  C   3.61942522601068     -1.14760880165107      7.39917123293416
  C   1.54679885632237     -2.71978713849431      5.79295886874896
  H   0.41760582078906     -1.10987655698644      3.85443355173280
  H   1.94127152546129     -0.48593210540780      3.27427902423825
  H   0.30706362768088     -0.12500872432817      1.52870549840975
  H   -0.83074370663641      0.62557597294675      2.64168356251167
  H   0.38949965595550      2.33473313762074      1.26751331089719
  H   1.91586717659135      1.71015933415213      1.86706370236479
  H   1.53859907638741      3.61240782684662      3.21242655785495
  H   -0.17435127451564      3.34702326729654      3.32377614007398
  H   4.22681228561494     -0.96260983914571      6.50932884817145
  H   3.96485923421218     -2.07444234964976      7.86433792267864
  H   3.78224844512833     -0.32446947614073      8.09606845697731
  H   2.14536901487454     -2.62916163836442      4.88480870642610
  H   0.50203398989086     -2.84828257024675      5.50194803294933
  H   1.86354459906659     -3.62891249854750      6.31243451847099
  H   -0.29662771427238     -1.66765173967471      8.21631888485115
  H   0.78651267970091     -0.57773547974778      9.09574532389533
  H   1.10538988152317     -2.32175500934598      9.07631427389972
  H   3.52976081596180      5.62571034280985      7.43239195204088
  H   3.98579398158107      4.42123791192876      6.21487064982986
  H   3.50595003415393      3.89533464094852      7.83421451055477
  H   1.42691781785051      6.74114853227641      5.51587620230402
  H   0.22088146240667      5.71842899704210      4.72076137487494
  H   1.92664112497597      5.58889234529155      4.27545617606058
  H   0.49585419557562      5.82119905812672      8.32323996292669
  H   0.47567634172658      4.09102035783950      8.68317299969425
  H   -0.69919120352994      4.78152647890184      7.54125647371374
52
Table S6, entry 2
  C   0.95535667584033     -0.10034762114533      3.59679508436232
  C   1.01608108405215      0.75443341875095      4.82569779982836
  C   0.92507817083450      2.17858346391292      4.77782785200298
  C   0.79249648339199      2.94049871483386      3.48608429111278
  C   0.95202009584721      2.03963304864237      2.24927890078983
  C   0.33425468905719      0.65075518138409      2.41710729102633
  C   1.08340927960824      2.70887658073200      6.10007008949295
  C   1.47527106188374      1.59148839287369      6.96548701310253
  C   1.25328098759308      0.36320535192899      6.18371742978350
  Fe  -0.63781975937777      1.36374091679577      5.94954876972561
  C   -1.86545503563518      1.92937995157853      4.83081990124484
  O   -2.68293991704292      2.30584845352291      4.11160738459691
  Si  1.76110159837213     -1.26968632072048      6.93985437946664
  C   0.80861898068363     -1.57366196413482      8.52922581903050
  Si  1.46812567017539      4.44939294858585      6.66740875647764
  C   0.79101055736748      4.83185397158253      8.37763806712621
  O   1.85281270419689      1.65664930794783      8.15564638705282
  C   -1.53380086778756      2.71312661880887      7.23282542005852
  O   -1.36531303700147      2.01993809514979      8.23867356347598
  C   -1.54871605043327     -0.14740912119333      6.24689380287038
  O   -2.11592990537794     -1.13824169378944      6.36867978748272
  O   -2.01189963304965      3.80680250666881      6.98191683301520
  C   3.35121412869243      4.47741482565410      6.78257350336863
  C   0.90207542882152      5.75499536661165      5.43372970929044
  C   3.59723799752754     -1.11512398301297      7.32190546299113
  C   1.51245818375847     -2.70660761091972      5.75215996787710
  H   0.40286270671641     -1.01853294088314      3.79602285176185
  H   1.97435180693439     -0.40608126649953      3.32940107459330
  H   0.48830475995995      0.07257176645423      1.50310070173335
  H   -0.74569750855722      0.73542894977799      2.56538192897420
  H   0.51612315347137      2.54259433551359      1.38324173331664
  H   2.01847986856777      1.91586152085066      2.03578812350259
  H   1.56110295891434      3.71458235237882      3.45834459598702
  H   -0.15843263191840      3.47372936057599      3.45309776325796
  H   4.16482861189053     -0.89858423244224      6.41296611467299
  H   3.98963364879306     -2.03518031533782      7.76304926732259
  H   3.75702441976740     -0.29421048512624      8.02245040011299
  H   2.10458562854105     -2.57770553210946      4.84415416392088
  H   0.46677130705313     -2.82863804170987      5.46155323731911
  H   1.83767583841116     -3.63178980499652      6.23683722988054
  H   -0.22366074154470     -1.86677385585925      8.32948219010274
  H   0.80118678443553     -0.65639129418506      9.11935527432183
  H   1.27993426701159     -2.36599978044594      9.11660518543715
  H   3.72286387317029      5.44687503861145      7.12566584657199
  H   3.80929737073771      4.24869479052062      5.81678007942921
  H   3.67183762953317      3.71462566120420      7.49510838971118
  H   1.05975533787587      6.74712431243872      5.86663608807882
  H   -0.15861907033829      5.64823803844350      5.19618088233958
  H   1.46898312497711      5.70389870003311      4.50264112909846
  H   1.30286516854926      5.70782228021455      8.78599318671634
  H   0.97533408243438      3.97808372260860      9.02936147180084
  H   -0.28051296738502      5.02874791891962      8.35579082338300
52
Table S6, enrty 3
  C   0.89689910101116     -0.12635376412845      3.59959455203293
  C   1.04029781954136      0.77379056103671      4.78999205921811
  C   0.98080161050746      2.18041190483125      4.68894710250321
  C   0.79880804101464      2.90508591586541      3.38091851933925
  C   0.87460340238964      1.95576693723156      2.17449522979733
  C   0.21887578762358      0.59929255155573      2.43494298694657
  C   1.18195241228840      2.75025696883377      5.99995057579754
  C   1.56242606161454      1.65893452449754      6.89904132995488
  C   1.31095794347211      0.41982357599217      6.16810263709943
  Fe  -0.56205692017454      1.46938675353018      5.93585900229316
  C   -1.77118307165113      2.48353964880014      5.22149022641878
  O   -2.56783316604123      3.15095181617799      4.70769636215609
  Si  1.75554144265623     -1.20056674154548      6.94647035025504
  C   0.73463874239484     -1.52287141905335      8.48552507598018
  Si  1.52142802191306      4.48308195815023      6.55195985992109
  C   0.53551979425578      4.89725913103069      8.09240221479189
  O   1.98177847862175      1.76895080629698      8.08368808466840
  C   -1.34592402662411      1.86196447816789      7.78557518079521
  O   -1.06778578115145      1.06744131285338      8.71169502300954
  C   -1.51665103850740      0.02916327431681      5.88864637744611
  O   -2.12247042902683     -0.96233029887339      5.83553298240561
  O   -2.10264292447887      2.87117375770053      7.90744816709205
  C   3.36572577792378      4.57630211679179      6.95352570152235
  C   1.17572005484914      5.78336261842528      5.22470728489749
  C   3.58378275762963     -1.11125282526794      7.40853333670825
  C   1.53420258010269     -2.66106626810027      5.76974742921376
  H   0.33662375781584     -1.02425376174103      3.86072859176272
  H   1.88942738283512     -0.46868642083430      3.27848103894700
  H   0.28219941479711     -0.01725098645581      1.53431177337549
  H   -0.84171568485329      0.73784916757005      2.66673849091428
  H   0.41820178571098      2.43755343398597      1.30570774140328
  H   1.92556370920833      1.78064683709387      1.91998909260368
  H   1.57574486399217      3.66626927796591      3.28020307702855
  H   -0.14684722096042      3.45033457368908      3.36874509537453
  H   4.19761610228331     -0.95764920391972      6.51656764486496
  H   3.92526159639682     -2.01995321869611      7.91202347006013
  H   3.73547359437549     -0.25825187872915      8.07239167180059
  H   2.13073137283842     -2.54980843898368      4.86225484736138
  H   0.48964342091081     -2.78600420334588      5.47463258426270
  H   1.85363596848188     -3.57821826161686      6.27432230449971
  H   -0.26896486166790     -1.85551743555052      8.21039099929612
  H   0.61616537238686     -0.58489505137245      9.02590787895966
  H   1.19569143798222     -2.28161784516599      9.12446625212224
  H   3.65402519634977      5.55038285122678      7.35936220609435
  H   3.96422976267958      4.38476025055567      6.05805571214112
  H   3.59836049267166      3.80259170757510      7.68696376183238
  H   1.38952284234955      6.77504321085387      5.63529339386089
  H   0.13650493191762      5.77063364871046      4.88713034235992
  H   1.81358040171487      5.64035600311008      4.34992511956573
  H   0.77316636911666      5.89638310192972      8.46962221380199
  H   0.76872245573758      4.15573353930187      8.85782372040039
  H   -0.53306793722528      4.81659980772605      7.88963632304204
52
Table S6, entry 4
  C   1.04828088873394     -0.17091844290128      3.51143497393385
  C   1.12108439921120      0.74239434164869      4.69658357867495
  C   1.02391654394003      2.14258115846244      4.58758212265859
  C   0.84177176397949      2.85854281012975      3.27654639311090
  C   0.97721070296969      1.90769688967651      2.07617941378016
  C   0.37509605518907      0.52351002767314      2.32557741012322
  C   1.16125644930271      2.72128378806739      5.91591063652078
  C   1.47781440438975      1.63872538999589      6.83963466337638
  C   1.32380504783712      0.39631379455001      6.09418526031518
  Fe  -0.53018105087777      1.41593709804051      5.81597294906465
  C   -1.76019935207824      2.59276885936834      5.42036568139243
  O   -2.54059877805044      3.38654540143611      5.08212894772930
  Si  1.71246991409476     -1.21094729723250      6.93528953675414
  C   0.63278958205920     -1.44856225934147      8.45684907272095
  Si  1.34436333086014      4.47310823846290      6.50054526512035
  C   0.07485218840724      4.89287673664013      7.82248145575443
  O   1.71304570138231      1.74671178349605      8.08667193125197
  C   -0.32312955427027      1.77065511385338      9.71318373116897
  O   -1.11548480836596      1.72603293891254      8.86591052322594
  C   -1.55524193460194      0.00746870112415      5.69700424514897
  O   -2.19766209987162     -0.95183491379007      5.55505100213319
  O   0.36596838903895      1.81584989102614     10.64928223831020
  C   3.06845332359911      4.63580708108523      7.24183527591290
  C   1.19452650826403      5.73809400869890      5.11112777370115
  C   3.52246221038001     -1.13875587025054      7.45767225571638
  C   1.48941111797161     -2.70531925578717      5.80700063107141
  H   0.51273463425889     -1.08617787723608      3.76476902757947
  H   2.06183526219153     -0.47885830537455      3.22344632807558
  H   0.48990330208627     -0.09105720556496      1.42892910232697
  H   -0.69658286399061      0.61461336027547      2.52894444093480
  H   0.51601485546956      2.36721189498131      1.19819922389270
  H   2.03920695410053      1.77905463301000      1.84119873319694
  H   1.58691646368071      3.65165268740842      3.18333714039886
  H   -0.12767404460182      3.36138895048714      3.25015215884779
  H   4.16696642376310     -1.02393562473100      6.58200628420700
  H   3.83170736244067     -2.03776518287182      7.99741427765633
  H   3.67067168706430     -0.27193853219021      8.10475087071164
  H   2.10165356370924     -2.62688642849051      4.90648377828549
  H   0.44936786685917     -2.83500106213493      5.49842410454177
  H   1.79744028971642     -3.60674401900184      6.34535230866429
  H   -0.42441152478047     -1.44190090385559      8.18312738554507
  H   0.81238457383108     -0.62905347440120      9.15300311524457
  H   0.85708411224204     -2.39139314699604      8.96352183734310
  H   3.23991680300419      5.62753563642930      7.66942298334084
  H   3.83145957916572      4.45158133940081      6.48062128710158
  H   3.17695812327410      3.88367923040986      8.02506937509200
  H   1.36120054202285      6.73644490123372      5.52688324611320
  H   0.20773142856763      5.72227071977769      4.64258509627408
  H   1.93919567388583      5.57331968777954      4.32985706263901
  H   0.19294026071542      5.92219237919547      8.17305227693605
  H   0.20332822062652      4.22349556110790      8.67293529387798
  H   -0.93944115579697      4.76685293130697      7.43787177150146
53
Table S6, entry 5
  C   1.01205581498192     -0.15216428551437      3.71201531344678
  C   1.08439424137943      0.75950178259852      4.89521111421791
  C   0.98714951057962      2.16597935167912      4.78567863044204
  C   0.80591103864358      2.88099987719733      3.47667723403254
  C   0.94276001457437      1.92936507018642      2.27702184618688
  C   0.34019056301586      0.54472583530921      2.52583215883859
  C   1.12398804137691      2.74262984105585      6.10655149919099
  C   1.44396288006743      1.65776219720143      7.02766704413387
  C   1.28628972665975      0.41397228274277      6.28591850923725
  Fe  -0.56860747006356      1.43565664413458      6.00802653911379
  C   -1.79771641947265      2.61750684540111      5.60432057955610
  O   -2.56968126284306      3.40688541105602      5.27916291452896
  Si  1.67568055675696     -1.19972985434008      7.12732469912447
  C   0.59464001308301     -1.43643906770861      8.64758016498028
  Si  1.30755010610990      4.50131548701214      6.68944853025496
  C   0.03807549906031      4.91863834801762      8.01128836064505
  O   1.68532781468019      1.76551547550095      8.26946839526575
  C   -0.76396703343563      1.74095992732035      9.23733566379094
  O   -0.97930843264056      1.64217007181325      8.05936997530273
  C   -1.59334332968917      0.02220413017446      5.88284855458390
  O   -2.22776600425064     -0.92764694721787      5.74235165921858
  O   -0.87763830827133      1.82656043681441     10.43319179637249
  C   3.03262778574433      4.66311434243860      7.42585046426000
  C   1.15391194366936      5.75877982977986      5.29596222318925
  C   3.48523251281913     -1.12410344987877      7.64597391863398
  C   1.44956016544793     -2.68864347537796      5.99540715299918
  H   0.47703487657004     -1.06684221764741      3.96538296779575
  H   2.02570193143864     -0.45856206555556      3.42840489137317
  H   0.45611073344452     -0.06940741229668      1.63057302956854
  H   -0.73186763297644      0.63563155289883      2.72723259032147
  H   0.48240460002871      2.38880615534628      1.39980064841695
  H   2.00454772591921      1.80159059808220      2.04333033695733
  H   1.55005036160437      3.67379287763295      3.38702737328478
  H   -0.16310489185386      3.38263900818498      3.45122388160833
  H   4.12864676301092     -1.00813390341626      6.76993156064835
  H   3.79264302921259     -2.02418126625165      8.18307051772342
  H   3.63767375928100     -0.25930391460947      8.29494756076573
  H   2.06111431528870     -2.60934604183218      5.09462559479726
  H   0.40928540134507     -2.81794601235083      5.68729097964489
  H   1.75755164026766     -3.58979921988969      6.53275039366454
  H   -0.46324351804850     -1.43084255277389      8.37525518786237
  H   0.77184174982128     -0.62061188228307      9.34915108380990
  H   0.81993957828895     -2.37968696822124      9.15008649714708
  H   3.20134327229833      5.65609387345372      7.84910509340219
  H   3.79410229506382      4.47810987548656      6.66365124984568
  H   3.14785406662957      3.91531989330298      8.21204448012263
  H   1.32050313353214      6.75730847311069      5.70952386364891
  H   0.16657130345926      5.74153619292450      4.82866273664354
  H   1.89764113683242      5.59260313709807      4.51416187719431
  H   0.15675094866500      5.94801114672605      8.35729369500859
  H   0.16657386267636      4.25406600437209      8.86618455698687
  H   -0.97737161831689      4.79199583041267      7.62928217504338
  H   0.41019379053370      1.78655558969901      9.17941066416673
53
Table S6, entry 6
  C   1.04000127690956     -0.10553721943789      3.60513989599347
  C   1.09409394569965      0.68622392913296      4.77183517109683
  C   1.07232852697617      2.08187849855346      4.39221682349001
  C   1.05260484263579      2.20005910098212      2.98148323016539
  C   0.81407895468928      0.83152862035041      2.46454149103417
  C   0.99211813898617      3.18265077749224      5.41375689621545
  C   0.71694563073334      2.66207356236914      6.83573435062312
  C   1.45927369435065      1.36635015851841      7.15896258403021
  C   1.06094481518635      0.24382562450134      6.20031846729961
  Fe  2.82024491631529      1.10170183925123      3.57612398141855
  C   3.83998246005539      1.77518229741537      2.04637113800510
  O   4.53140978318895      2.93721637814952      2.19889908884212
  Si  0.81192011191681      3.74838142866196      1.92846962381134
  C   -1.02523531983109      4.14780255484737      1.98728155742474
  O   0.53458762232645      0.50101447123417      1.30873066765765
  Si  0.74834331353030     -1.95559854123411      3.33565500610763
  C   -1.03160814186476     -2.09172805501468      2.75214510418397
  C   3.93398086536034     -0.28848226566329      3.73877567970899
  O   4.65804792415396     -1.16049901597632      3.85609378315346
  C   3.80651770149147      2.07800413872743      4.73144011777998
  O   4.46471453866755      2.72581520790957      5.39976866304144
  C   1.80538134617631      5.17751216353816      2.62848477164213
  C   1.29846193439179      3.41243199878310      0.15077349253010
  C   0.96213996182038     -2.94018957300954      4.91837113904476
  C   1.91707406176759     -2.58016336524613      2.00967837341621
  O   3.87949635841278      1.17310164543213      0.99300303067354
  H   1.68985781186568     -0.63373042213942      6.34315476815191
  H   0.03552063869062     -0.07212738906689      6.42315548933310
  H   1.22981857650515      1.05635739935300      8.18012240971461
  H   2.53911935402390      1.52886412503777      7.11319014490799
  H   0.98672909980417      3.43734746619556      7.55391928302242
  H   -0.35616547250280      2.48390304671438      6.94950072956041
  H   0.19132681888300      3.86124684170799      5.11413762849075
  H   1.90220342541291      3.78280476176107      5.39775291552296
  H   -1.72623882947781     -1.74827964707011      3.52193645787193
  H   -1.27070231568907     -3.13139233748771      2.51331284748198
  H   -1.18245780081129     -1.48761318584490      1.85717193366004
  H   0.28185020193352     -2.60112010353841      5.70065301502082
  H   1.98177652940477     -2.89809124326639      5.30680894765050
  H   0.72686191257180     -3.98694795738505      4.70470571545967
  H   2.92023035312288     -2.74997009297482      2.40458171243702
  H   1.98032562093497     -1.86082096732597      1.19246826120820
  H   1.55082271301407     -3.52803925773696      1.60725328244153
  H   -1.24391413476303      5.01713066615839      1.36226943560343
  H   -1.35985575408224      4.36903403840889      3.00331490745488
  H   -1.61137102561316      3.30685954419167      1.60928182385932
  H   1.67419598021386      6.05575793942668      1.99150690254936
  H   2.86763804402327      4.92963352837354      2.65958177510549
  H   1.48309765368759      5.44473218309093      3.63585659088858
  H   1.11170135257046      4.30979623905578     -0.44525812163436
  H   0.70251738194191      2.59437141591796     -0.25230064891859
  H   2.34937363215873      3.13971207023681      0.05140851608481
  H   5.00006159777471      3.12320557322824      1.36288528962852
53
Table S6, entry 7
  C   0.98082173828478     -0.01656070037283      3.56381116700174
  C   1.10355105393918      0.72573373616378      4.79928961500942
  C   1.06351702405620      2.11220628491576      4.50554013100019
  C   0.97814462329974      2.28216571731916      3.07689754677256
  C   0.69840724462170      0.95483641787870      2.50249405512473
  C   1.03779185337646      3.17936651516059      5.56863164729317
  C   1.00430377534442      2.60359617419713      6.99530046658041
  C   1.76202421401534      1.28451562580391      7.13758235932278
  C   1.18504194847119      0.21600423173627      6.20683076388072
  Fe  2.74656890917210      1.20987273180198      3.63806743829560
  C   3.64510922152891      1.06525528802665      1.89288987365954
  O   4.63533434992051      2.02439556663136      1.67426696027769
  Si  0.76874354765887      3.81319474059479      2.03205962429846
  C   -1.06068826231415      3.96801620194531      1.60145496817882
  O   0.36294390271315      0.70487535562325      1.32263773466948
  Si  0.71471051563671     -1.83568944378756      3.25302138422834
  C   -1.05379093726334     -2.04167275194845      2.63286064580674
  C   3.71630187095149     -0.09107130084860      4.28631864968879
  O   4.29812206735583     -0.98722053506622      4.72307871232554
  C   3.73267874337775      2.53970974161045      4.21064421840752
  O   4.31576408373893      3.43321277388338      4.64724237045392
  C   1.28250861234404      5.38522316419510      2.93560501296702
  C   1.76725816651585      3.66733722706145      0.44851182950933
  C   0.90319557775958     -2.87832510456715      4.81396595192766
  C   1.91834622194831     -2.47821039107164      1.96421948544905
  O   3.48383333661133      0.24885359699793      1.00475145102910
  H   1.77837603290863     -0.69601882869327      6.25760829088723
  H   0.17846854446891     -0.05318232089622      6.54806487419918
  H   1.70251317658918      0.93722778270662      8.17168405779973
  H   2.82019682268860      1.43485476539873      6.90326759549252
  H   1.40669059720090      3.34300867250260      7.69109989980277
  H   -0.03538919072332      2.42926383782505      7.28878804785138
  H   0.14764427755725      3.79353472637203      5.41376714922632
  H   1.88262199271383      3.85851449312349      5.45681461609248
  H   -1.76944304652692     -1.74592263997254      3.40455463792093
  H   -1.26046452653495     -3.07780314039304      2.35062578039507
  H   -1.20860312713314     -1.40230069706806      1.76280338339411
  H   0.22794490222762     -2.55709027419594      5.60870799472496
  H   1.92322540404895     -2.85370547656204      5.20373242270360
  H   0.66151219420634     -3.91726107860504      4.56926389209066
  H   2.90717899232084     -2.62379580617755      2.40632372374338
  H   2.02332100756236     -1.74761825638077      1.16343649905672
  H   1.58050317461483     -3.43347025084322      1.55242249498465
  H   -1.23781161490401      4.77605803639294      0.88686232920539
  H   -1.65519266822419      4.17308554123347      2.49571466843325
  H   -1.41536965394111      3.03414004100921      1.16000408382245
  H   1.11683293812876      6.24240538145841      2.27674484043959
  H   2.33901995126446      5.37124553242097      3.21274302264341
  H   0.69567677124277      5.54316702973617      3.84152246766400
  H   1.49043885951832      4.45265986543495     -0.25994951291710
  H   1.58415815571442      2.69344358961645     -0.00717010639540
  H   2.83483381540670      3.74693626410561      0.65982985623930
  H   5.00274544418413      1.84218294185666      0.78918506828833
54
Table S6, entry 8
  C   1.03582132506269     -0.02715734691630      3.54816869865952
  C   1.01939468161413      0.73144294658635      4.77863605517700
  C   1.04834505705856      2.10926618749319      4.46691206244593
  C   1.07128764816019      2.27049230292180      3.02695217774954
  C   1.02613605556895      0.94461501408526      2.50951291478922
  C   1.00234836949382      3.19571543391455      5.50784996798885
  C   0.74554105074285      2.64283080050447      6.92017326368431
  C   1.42793026626475      1.29758662881518      7.17113111899620
  C   0.94169245904412      0.23152450218263      6.18715303172633
  Fe  2.80158482624597      1.17290140872413      3.70091395412327
  C   3.94142367107403      0.84360142351354      2.13884339375381
  O   3.49993802862852      1.48177630494576      0.98539728195206
  Si  0.73405565143877      3.86528129310353      2.07948425165894
  C   -1.03281073932209      4.35418709895511      2.51033521021273
  O   0.96682034263481      0.58894970333701      1.20120216249438
  Si  0.87003323396742     -1.86299600945362      3.15834649648517
  C   -0.69995759493786     -2.04969666606673      2.14124779540897
  C   3.73983664935036      0.03278157835120      4.66713600158250
  O   4.32206808266257     -0.69769751027633      5.32717890448662
  C   3.85850120758293      2.51551035190769      4.10981108327636
  O   4.54540041489638      3.38375130090240      4.40343847938299
  C   1.93606953104688      5.20892138387425      2.58317409043761
  C   0.81383359319622      3.59886631702848      0.22490636187248
  C   0.71376831056002     -2.87212431001323      4.73130881347907
  C   2.37335824090913     -2.41047128457697      2.17950660147770
  O   4.97354343954108      0.20595610229769      2.05852006792391
  H   1.50573046426703     -0.69190577153220      6.30890387862070
  H   -0.10287397168427     -0.01731453710512      6.40306889917774
  H   1.22216223424063      0.96437374375139      8.19003291371289
  H   2.51301487972044      1.40922362479271      7.07983739091867
  H   1.08221580037147      3.37476583491542      7.65588816274551
  H   -0.33127930161663      2.51828512303405      7.06622619374617
  H   0.21213684401913      3.90254875986787      5.24831453313789
  H   1.92894134272293      3.77053003699490      5.49452570944960
  H   -1.57169213499869     -1.73137953164231      2.71828987791299
  H   -0.84888867513579     -3.09085217814911      1.84316424319323
  H   -0.64587232030562     -1.43883157121793      1.23957649165489
  H   -0.08082873526910     -2.49542110813673      5.37716246568039
  H   1.64335094796252     -2.88848710079960      5.30372095139203
  H   0.46563096779354     -3.90247488071808      4.46160790744116
  H   3.28032457238883     -2.32378592798089      2.78042763614889
  H   2.49793302196434     -1.78835695257470      1.29228136725543
  H   2.27055914013911     -3.44981441402659      1.85698785143186
  H   -1.30653055336853      5.27171059035822      1.98349606739425
  H   -1.17481050106899      4.52377083294398      3.57917371186325
  H   -1.72527090040732      3.56881227088531      2.19752096354167
  H   1.68970466347175      6.13211502142508      2.05215042462669
  H   2.95973400650384      4.93055872436245      2.32495556054679
  H   1.89298162523223      5.41383009178502      3.65403588735102
  H   0.50299202806564      4.52424373228408     -0.26813968336231
  H   0.13259617646544      2.80921763581371     -0.09492206479191
  H   1.81918441318535      3.35059955436350     -0.11797114594321
  H   1.68869220373310      1.04840172240995      0.73298386094387
  H   4.11581795912241      1.24698071775457      0.26637270298432
53
Table S6, entry 9
  C   0.77240097210804     -0.01277089700966      3.46962148647074
  C   0.90549043504397      0.82142782213721      4.70669921213499
  C   0.96229839010686      2.22758168828476      4.66892078318606
  C   0.90417998141785      3.02548522370124      3.39604180296847
  C   0.98252527570866      2.12894902421490      2.15013187403568
  C   0.21373005574837      0.81697925277399      2.31066556676215
  C   1.11247019684921      2.72479462091022      6.02508770877372
  C   1.18717750184190      1.56981481994958      6.84508087476878
  C   1.02954729187425      0.37854049179752      6.08905037898018
  Fe  -0.72922998328175      1.59238874366527      5.85997663663845
  C   -1.86823985648446      2.88207452966505      5.49623857288185
  O   -2.59670134269794      3.71448616538780      5.17042139064255
  Si  1.34281797689883     -1.32207959340779      6.82468894827829
  C   0.04435509600112     -1.74444371927530      8.11329509392535
  Si  1.58634683268871      4.41420935759987      6.70186390240046
  C   0.41612077101344      4.93319884481617      8.07212278665792
  O   1.42748875114613      1.63097098830804      8.20246118857910
  C   -2.40445375640606      0.86783566767429      8.88542135454624
  O   -3.37514503820387      0.26110747000067      8.71460454918818
  C   -1.89654338660473      0.33097023353241      5.49576504696156
  O   -2.62709282333334     -0.49697099446580      5.16091896893258
  O   -1.42999371279713      1.47901413512823      9.05570358501451
  C   3.33904922392433      4.21397452289654      7.35461107017858
  C   1.59178855341883      5.73612360518297      5.36978763026056
  C   3.04100862419833     -1.23489742007572      7.62217753133769
  C   1.36470680041084     -2.65371639286970      5.50401553381066
  H   0.14275573364324     -0.88258585023630      3.65506456390746
  H   1.75914517363077     -0.40107295458198      3.19343424474214
  H   0.27841796558673      0.23724272803284      1.38747325109592
  H   -0.84467141372738      1.02892324997514      2.49299235576802
  H   0.60788452651432      2.68300567956009      1.28689184143508
  H   2.03045619828454      1.88921539792784      1.94396350592536
  H   1.73022679365530      3.73753636152217      3.37650389485811
  H   -0.00815037331210      3.62545264107779      3.37047173224753
  H   3.79352043061937     -0.96921132692373      6.87487690288871
  H   3.31739027591476     -2.19840896153701      8.05791143903868
  H   3.06482109388004     -0.47908963457452      8.40780270243999
  H   2.06714631826972     -2.41254827394976      4.70398770187139
  H   0.38272269965161     -2.81708953124927      5.05646776289525
  H   1.68903049250987     -3.59159942998297      5.96374862639799
  H   -0.95059871955443     -1.78380932531839      7.66346246230063
  H   0.02899203654841     -1.01806987646315      8.92765572029089
  H   0.25751085985181     -2.72265389202517      8.55187883530915
  H   3.71950112102253      5.15930658882198      7.74984165908214
  H   4.00492636900735      3.88372340695420      6.55309782059033
  H   3.37377247631974      3.46874932769750      8.15050383774543
  H   1.87260037766583      6.68711490836378      5.83144655014322
  H   0.61272916868642      5.85973456379360      4.90293223873313
  H   2.31797672395803      5.52148282785243      4.58414525581736
  H   0.77515121120248      5.85004978739726      8.54706819516938
  H   0.34002542243443      4.16065071544362      8.83818690331752
  H   -0.58386553374966      5.12459954694440      7.67541301031991
  H   0.62973074089587      1.38405913495489      8.68883950735397
53
Table S6, entry 10
  C   0.68745616280860     -0.03560045734005      3.50705101759490
  C   0.85389271388263      0.77940521100520      4.75315612078929
  C   0.88683595685039      2.19051688477603      4.73375690421536
  C   0.78878888937831      3.00064892375905      3.47040666569249
  C   0.81033424083202      2.12174996581391      2.20916126269632
  C   0.06182589657187      0.80048588288400      2.38827031538832
  C   1.06932695897412      2.67073429020295      6.08460876423431
  C   1.18829532469443      1.50378737419471      6.89911468321778
  C   1.02661403408931      0.32278048561784      6.11458605490023
  Fe  -0.74332232496587      1.51870217069160      5.95101530477375
  C   -1.80631635243250      2.82708569740724      5.49742743949460
  O   -2.47990951676726      3.70180125207080      5.17030149905237
  Si  1.39622820901989     -1.36100440533185      6.84630152286671
  C   0.10739485184730     -1.85889446128230      8.11378614083518
  Si  1.52993672517028      4.34551006483923      6.78609233834122
  C   0.37284159989570      4.84748639732158      8.17291627299276
  O   1.34251528946394      1.51982228248174      8.23075591909978
  C   -1.70549964490775      1.53458418354103      7.74603316544858
  O   -2.95417911397720      1.53722275259569      7.76831154947718
  C   -1.84715539284658      0.24357335293760      5.49316404692794
  O   -2.55064079931622     -0.60578952671256      5.16250720755929
  O   -1.01469992585559      1.54162650672132      8.82879580632983
  C   3.29347515702620      4.15523281071486      7.41667419514522
  C   1.51877537317699      5.69738598726542      5.47964876263376
  C   3.09296583223707     -1.20993589923351      7.64850843734808
  C   1.49451080191168     -2.68093172810589      5.51117145475086
  H   0.08938087083066     -0.92490050530633      3.70437075440098
  H   1.67095792267022     -0.39432922194484      3.18301044536269
  H   0.08546934001351      0.23354319374230      1.45527526632364
  H   -0.98777241052442      0.99855638773637      2.62629837106225
  H   0.38929291251818      2.68434193921966      1.37323310033666
  H   1.84805755677211      1.89291342916231      1.94684192447236
  H   1.62430547571949      3.70135668810656      3.43204998575498
  H   -0.11239827722311      3.61672138875642      3.48593161113894
  H   3.83772372821008     -0.91992309462748      6.90224581546381
  H   3.40640798227985     -2.15714861107669      8.09538833278109
  H   3.07812489053344     -0.44413618179595      8.42429678352564
  H   2.19739593261491     -2.40163659249634      4.72351383009901
  H   0.52536278744057     -2.87684725029556      5.04875337176106
  H   1.84914679218400     -3.61232265771258      5.96232965753415
  H   -0.83915984122164     -2.09612326684758      7.62181198369371
  H   -0.07616572786363     -1.04900428068959      8.82067472846762
  H   0.43791772703023     -2.74239342576955      8.66699512961038
  H   3.66895705348671      5.09337523659923      7.83385695588147
  H   3.95502459525104      3.85269666072034      6.60052113596852
  H   3.33923141572491      3.38748513772198      8.19031182670260
  H   1.81716610143669      6.63821075856120      5.95137019131917
  H   0.53022139916099      5.83700873646014      5.03731227160553
  H   2.22446574498768      5.49142811650626      4.67285493854643
  H   0.75656769152828      5.73530314676762      8.68324269459006
  H   0.26196843607937      4.04376132258280      8.90026387983716
  H   -0.61800672008566      5.08236401294520      7.77621084037964
  H   0.32531667368378      1.53146893413849      8.59894732157440
50
Table S6, entry 11
  C   0.93364779878897      0.36312685451094      3.82207738505365
  C   1.34942390386562      1.12149655651446      4.98464155163065
  C   1.28935594816161      2.51732243996749      4.67587420374259
  C   0.91760895338469      2.65987189660272      3.30791069997754
  C   0.56274127584679      1.32929336106866      2.79309075714224
  C   1.53682076768532      3.59246179074024      5.69966442590201
  C   1.66317068268448      3.02478484901259      7.12118663177271
  C   2.42758416217603      1.70175695685076      7.15754965777774
  C   1.67430383234052      0.62982279963006      6.36378304106199
  Fe  2.72462844603351      1.47101720540210      3.51367404489887
  C   3.85438766084805      0.20768963717473      3.99528326818457
  O   4.52715514450330     -0.64630652416346      4.38021890627597
  Si  0.59611065539973      4.16269658120297      2.23796302414748
  C   -1.25525738145318      4.20971761236724      1.89193706497368
  O   0.15039413687095      1.06921837008207      1.62886658837172
  Si  0.53844358885687     -1.43810007976450      3.54398223148326
  C   -1.30857494854657     -1.54262581305142      3.18765802404691
  C   1.06564193658535      5.76748329793030      3.10368206798473
  C   1.53486300907031      4.01246041194204      0.61838422890279
  C   0.91986305718294     -2.51122625270684      5.04401577782429
  C   1.49157752926213     -2.10677962333875      2.06700363963463
  H   2.24474783198306     -0.29828365425735      6.32315264464510
  H   0.73806786191344      0.39045202574347      6.88194441029530
  H   2.55787716972452      1.36909545514921      8.18989876534682
  H   3.42412947164300      1.84284433110574      6.72927633322273
  H   2.14721660805235      3.76381085040383      7.76304101322359
  H   0.66336175094341      2.85520656267234      7.53450247814317
  H   0.70907890824892      4.30384563185541      5.66735391531860
  H   2.43521184992790      4.15477808479979      5.44466188460040
  H   -1.88934515183703     -1.24658645428883      4.06558839246590
  H   -1.60463665730511     -2.55651727602764      2.90467956054186
  H   -1.55846029693168     -0.86428819315210      2.37071105939395
  H   0.38194351124983     -2.17024167474018      5.93122028762669
  H   1.98599787826684     -2.52876353539884      5.28094016040704
  H   0.60534013937174     -3.53823717685059      4.83599140946605
  H   2.55870575634349     -2.17691234230016      2.29182674757301
  H   1.35853925512799     -1.43780997200974      1.21539961495381
  H   1.13552309584162     -3.10289401067036      1.78981592475890
  H   -1.50012823632394      4.98259655984654      1.15884099288446
  H   -1.81785003567471      4.42244465623174      2.80484764230034
  H   -1.58042362670023      3.24403522963163      1.50022959806704
  H   0.84323750299009      6.60928429846537      2.44227757542396
  H   2.12691206866688      5.80496187393159      3.35884796274066
  H   0.49309059007203      5.90537141027599      4.02229951089965
  H   1.26629735100340      4.82210981109844     -0.06512544648478
  H   1.28968090337065      3.05867345612714      0.14805238352110
  H   2.61092751020271      4.04143050698190      0.79518661624742
  C   4.08015373407208      2.79864010433692      3.73728646587795
  O   4.00024386666177      2.66915428860145      2.47506746088555
  O   4.73020922954756      3.50780682446281      4.48028741486371
50
Table S6, entry 12
  C   0.88821931459055      0.36750702388392      3.85517514641929
  C   1.32162889374003      1.10014772914383      5.02580595592563
  C   1.36588384788259      2.49049863756792      4.71726663080571
  C   0.98692479914811      2.66135789396800      3.34307865586614
  C   0.61062690972799      1.34556914422088      2.81954975467902
  C   1.71886795011458      3.54781586532547      5.72977008200052
  C   1.65174898549146      3.00632123128642      7.16280255588707
  C   2.27301720939118      1.61484859850388      7.28973059817663
  C   1.54144389952376      0.58792552668902      6.41969657601557
  Fe  2.75484534568145      1.46057949853822      3.61412564201997
  C   3.91059477293248      0.48198412327159      4.41184351328989
  O   4.63353798866336     -0.20602365223629      5.03446980627985
  Si  0.63907157484314      4.16352207637917      2.31563632503479
  C   -1.21569747889605      4.19277968936035      1.94448417604721
  O   0.19464813173877      1.10426448200638      1.63686854598919
  Si  0.53310841341798     -1.41226097040324      3.54177462063820
  C   -1.30445892686126     -1.59137619598946      3.13595743326905
  C   1.04446834972267      5.78617165234595      3.19309731957583
  C   1.56559021647697      4.13185643908133      0.67879201423931
  C   0.90657414988184     -2.52718374138511      5.02198198800220
  C   1.52202788212989     -2.06826456681122      2.07752429940501
  H   2.08997755127726     -0.35468600379091      6.41015070922647
  H   0.56612176231525      0.36755987187647      6.87216599494092
  H   2.24737138678513      1.28939538587192      8.33356579631324
  H   3.32322402592767      1.66095886926613      6.98674367819481
  H   2.14707676830287      3.70366373847855      7.84399878792184
  H   0.60357117393448      2.95184530486412      7.47878957877345
  H   1.03456485126027      4.39314040283195      5.63485328440354
  H   2.71782327003885      3.93744114176352      5.51813523968112
  H   -1.91601907416050     -1.33474747611663      4.00613666912910
  H   -1.56591063198941     -2.60473541288586      2.81701378248383
  H   -1.55139360813096     -0.89454667183395      2.33283716043998
  H   0.34189844775569     -2.22832773431119      5.90799155538770
  H   1.96809375904206     -2.51189570629221      5.28178818275421
  H   0.63253422818733     -3.55852557680172      4.77948645749596
  H   2.58204221608509     -2.13148013962098      2.33622497245822
  H   1.41337538981273     -1.37430240005952      1.24272193018245
  H   1.17901560514069     -3.05942696227875      1.76589515039589
  H   -1.47235931870383      4.96063189542853      1.20938334257387
  H   -1.79073864060729      4.39207364674355      2.85342330357428
  H   -1.51343520116930      3.21826012186290      1.55157195420207
  H   0.81726598177872      6.62338766795271      2.52647407095328
  H   2.10007522530123      5.83799448305562      3.46816763770869
  H   0.45005414848850      5.91248841531919      4.09991047350579
  H   1.19414648430571      4.90634581683053      0.00148166715193
  H   1.42654857504653      3.15426963643797      0.21468354542437
  H   2.63492058471044      4.27963194089930      0.83750579191836
  C   3.96057949336655      2.71274345045836      2.94732757189489
  O   3.85745171154995      1.97296391648434      1.89787441452956
  O   4.60899160500682      3.76102789281903      3.09081565681408
51
Table S6, entry 13
  C   1.03884592485246      0.28606339203393      3.78224568107918
  C   1.32413394323873      1.00423734153859      4.95810008787138
  C   1.40697263316101      2.42759006638663      4.64133453349385
  C   1.19118135651903      2.62488404217587      3.26713736472056
  C   0.79072960653341      1.29780247106610      2.72198461978796
  C   1.58667258069334      3.46671084594877      5.71190112973021
  C   1.31767316385581      2.91918070684864      7.12140237309912
  C   1.92710036537173      1.53701905533731      7.35219309722385
  C   1.38570180833001      0.49914869953314      6.36463301091720
  Fe  2.92565876489195      1.30460576083561      3.60819167463983
  C   4.14335034670342      1.76015049587175      4.83875848664436
  O   4.96135211807806      2.03130780952119      5.58653285924885
  Si  0.79395331754940      4.23077182308293      2.33637015850392
  C   -1.06901230520349      4.37539128889909      2.54478537354313
  O   0.40179331446161      1.06129742204322      1.57535544540707
  Si  0.61075117095263     -1.52668159423535      3.45229550775313
  C   -1.23304313716246     -1.54586740135841      3.09295018089591
  C   1.66596017133323      5.71476232348277      3.07918750116682
  C   1.21655066614072      4.10267656641500      0.51634531373019
  C   0.97368261438275     -2.61563618666290      4.93416535722978
  C   1.57831516772668     -2.12079403515564      1.96310681803670
  H   1.96314436493967     -0.42297056936416      6.41210383199268
  H   0.36133582835043      0.23522899170183      6.64849321908509
  H   1.70067744460473      1.20043608959630      8.36531622210189
  H   3.01451036276747      1.59351452065784      7.27922982971930
  H   1.70903676596685      3.62688189940552      7.85330585317651
  H   0.23715256139175      2.86255995516425      7.28180340256010
  H   0.90627071813071      4.29294323915858      5.50802427139366
  H   2.59056270684918      3.89100010424754      5.65220333968495
  H   -1.80289516688132     -1.20701785526951      3.96160791111193
  H   -1.55984902302523     -2.55852241893921      2.84262202632135
  H   -1.46717628795368     -0.89034817808766      2.25357072364508
  H   0.38815377368471     -2.32404811823971      5.80764321785671
  H   2.03048335026705     -2.60384911241365      5.20914888074421
  H   0.70321501102150     -3.64414138578808      4.67878312127316
  H   2.64746371194099     -2.15884878047032      2.18236553444575
  H   1.41845749094269     -1.45302594566924      1.11598392683258
  H   1.25066398987537     -3.12483796167558      1.68075896699360
  H   -1.44712371846776      5.25922204644036      2.02545895599103
  H   -1.34661835726225      4.45665845307985      3.59859862177962
  H   -1.56870925721856      3.49808565354050      2.12779379792295
  H   1.48531788774839      6.57513902739474      2.42897224423251
  H   2.74244331797862      5.54988388784197      3.13311477939338
  H   1.29749033979271      5.96503477038052      4.07362901762954
  H   0.67280544508339      4.88265083220308     -0.02294448791483
  H   0.91400569322824      3.13566944642389      0.11382076986897
  H   2.28207246954301      4.24652831671279      0.33626914883709
  C   3.85268364281269      2.46916507344374      2.26283132062709
  O   3.94462390901561      1.29692434516340      1.88480124011903
  O   4.15622164860765      3.59854770559809      2.05244597244182
  H   3.48915578385535     -0.04874492584596      3.88576776541025
51
Table S6, entry 14
  C   0.97272820999570      0.30360895134126      3.79493646152389
  C   1.29931789234006      1.01259813971740      4.99098128284005
  C   1.35020902927394      2.41771595853570      4.69225935299240
  C   1.08318450937000      2.61040530535386      3.30850132576222
  C   0.67662176924713      1.30261552685828      2.76120185434594
  C   1.55554519871425      3.46554003043992      5.75482764391708
  C   1.36512698307292      2.90094447050926      7.16970603333181
  C   2.00748237855850      1.52589494511737      7.35322414941212
  C   1.42255586733846      0.48788337288559      6.38971436845967
  Fe  2.82515603326107      1.36878688768743      3.67031296128412
  C   4.13681570086733      1.84940888175882      4.67440477704336
  O   5.01558762282967      2.15859221098972      5.35869064942437
  Si  0.78147717075151      4.19921418703018      2.35923735278163
  C   -1.08171490577971      4.48255620147998      2.42214320440003
  O   0.26907914153725      1.07423255880811      1.60067618498779
  Si  0.60757411942903     -1.49421016381611      3.45434854018076
  C   -1.22491378717553     -1.62115700023530      3.03535248195498
  C   1.66631530462728      5.67095620230409      3.12925786120617
  C   1.29964002974109      4.05536257419432      0.55834521572237
  C   0.95071321135037     -2.60868350107440      4.93352124159590
  C   1.62851321837797     -2.09438766524614      1.99732837298762
  H   2.01201946031248     -0.42824685888608      6.41036395275615
  H   0.41753293204428      0.21544315205903      6.73232043135043
  H   1.85137994740437      1.18231641026500      8.37850035016453
  H   3.08723365558902      1.60311426564298      7.20545200216000
  H   1.77497794597260      3.60540980152886      7.89658259545747
  H   0.29377924007103      2.81909726633342      7.38025295896498
  H   0.84077657712566      4.27338972622972      5.59327640420647
  H   2.54306668566918      3.91931863816049      5.65598297682588
  H   -1.83821248118442     -1.34006283147245      3.89591825651140
  H   -1.49544986700313     -2.63837862498285      2.73870124630391
  H   -1.46076516510639     -0.94301018780089      2.21428217422828
  H   0.35259762318872     -2.32698720719166      5.80245718487851
  H   2.00271938726485     -2.59217440938725      5.22801904244811
  H   0.69096385989554     -3.63758836713740      4.66731463305314
  H   2.68601524973651     -2.13898247119894      2.26805199352907
  H   1.51666440229829     -1.40052177511856      1.16338548851216
  H   1.31007374366349     -3.08995264569201      1.67607187167794
  H   -1.36979362309941      5.36236297560751      1.84099237944583
  H   -1.42623953926008      4.62520783637774      3.44949086831097
  H   -1.60286595087661      3.61676692818445      2.00614202979114
  H   1.55084975065769      6.53798560096799      2.47271000491850
  H   2.73136148664886      5.45910235160235      3.23681378336724
  H   1.26212333650746      5.93381593540688      4.10714700717484
  H   0.81836207391586      4.84314717156143     -0.02724814724543
  H   0.99137627090097      3.08638456493599      0.16467635446136
  H   2.37998755314362      4.15119260081861      0.44868498947079
  C   3.71413423348897      2.40030186175440      2.30717329677686
  O   3.51647283212413      1.31599646982442      1.71965720314967
  O   4.21193669413433      3.48046392994320      2.08402870051713
  H   3.53380698704384      0.07154981702424      3.95632665067841
51
Table S6, entry 15
  C   0.86431324148569      0.33105637587217      3.85759808565678
  C   1.30802086752303      1.07133017071062      5.01040107161396
  C   1.35892123705430      2.46441634717662      4.69055867748189
  C   0.99203738651676      2.63431171279035      3.31830043389046
  C   0.67909331958182      1.31264062870421      2.85086911936954
  C   1.74723124026595      3.51397006328238      5.69493590559993
  C   1.64917549961705      2.98057738969781      7.12845056885059
  C   2.26836208726570      1.59127649928356      7.27305210949879
  C   1.55364584969525      0.55938854598486      6.39677738739042
  Fe  2.74174107722643      1.33385934373294      3.46551470597827
  C   4.09547345145826      0.59372343640771      4.34667346405771
  O   4.95026283242915      0.11308782773509      4.93965249083466
  Si  0.64405483162510      4.20710060159450      2.31662561229654
  C   -1.20302654457101      4.20120086205291      1.97282780725011
  O   0.25470144761855      0.96856131219427      1.60618763734824
  Si  0.50016901241291     -1.49536088184651      3.56870006142101
  C   -1.29468503918397     -1.61664605456659      3.03024364840783
  C   1.08268162423719      5.76939571857163      3.24776968196368
  C   1.57705724247365      4.16986608172280      0.68486965234957
  C   0.76048322427498     -2.51763558649031      5.12056486190140
  C   1.63120044549284     -2.11398256285573      2.20450429071237
  H   2.10542221738958     -0.37976676425528      6.37797234438344
  H   0.57772395229545      0.33032692469515      6.83749047765744
  H   2.21577983197704      1.26495482730370      8.31327515252796
  H   3.32830256779492      1.63654956198976      7.00466422967159
  H   2.13625103061130      3.68205222913201      7.80776743701088
  H   0.59592178532382      2.93387205290625      7.42300916057367
  H   1.09391896253991      4.37788162496576      5.58352784567049
  H   2.76025707274028      3.86910979013325      5.49006819746295
  H   -1.96242212005745     -1.29170004535126      3.83171598699687
  H   -1.54657254935866     -2.64792738591464      2.76970454345048
  H   -1.47817992736844     -0.98811557277604      2.15803813895681
  H   0.15874108784774     -2.15565578727733      5.95568843515866
  H   1.80599244840680     -2.53683078480429      5.43452578427080
  H   0.45613890965701     -3.54651703081999      4.90917789630584
  H   2.67195188301845     -2.11514232151257      2.53917126887097
  H   1.55242991797100     -1.47427967740247      1.32392060654176
  H   1.36729058442458     -3.13367652346520      1.91256570660113
  H   -1.45836106781983      5.02199456804891      1.29847117691306
  H   -1.76844273159478      4.33445614300285      2.89790515980232
  H   -1.52983306159078      3.26989464855292      1.50509401694590
  H   0.87968493884305      6.61984756724767      2.59150362160913
  H   2.13430485312346      5.80133055493291      3.53600043555930
  H   0.47225749600438      5.88998742388087      4.14315143130999
  H   1.19030473024153      4.96720898520592      0.04525086435801
  H   1.47164861809569      3.23228469477935      0.13370394125470
  H   2.64362418427170      4.34129641459668      0.83588151945006
  C   3.92091958157668      2.69880268028617      2.80154711603148
  O   3.73036709206803      1.91651565032813      1.83136765507027
  O   4.47158876044827      3.74153509399213      3.03612644899108
  H   0.40921461661962      1.68666262584338      0.97855612671918
51
Table S6, entry 16
  C   0.91682510003234      0.31865000485177      3.80114533054694
  C   1.19872526628143      1.09262876128597      4.99429470285011
  C   1.24668361913629      2.47169034219689      4.65680592958940
  C   1.00229899978230      2.61386683655248      3.24325034872962
  C   0.81004966969125      1.28079629182818      2.77054293734649
  C   1.46873523541171      3.56404703924212      5.66714505101616
  C   1.27676978437089      3.05506638455932      7.10177546749062
  C   1.91374216940369      1.68216151611199      7.32210469899912
  C   1.30288215494255      0.61303514232026      6.41064640391474
  Fe  2.75840329616569      1.43801955472061      3.66794756973010
  C   3.86480890618892      0.48613039828371      4.58582344419102
  O   4.54118317793355     -0.18453676071154      5.26034443790742
  Si  0.62625791485503      4.19888192712978      2.32871334592543
  C   -1.09763914845654      4.75472608429599      2.85296086674962
  O   0.57888380620890      0.90648488736425      1.47341026896499
  Si  0.73639809769297     -1.50609388601797      3.47458716431022
  C   -0.98489580975616     -1.79175537996030      2.75948828796201
  C   1.86611526708498      5.55472070398850      2.69137597523341
  C   0.57745329123151      3.91086424650033      0.46574711722011
  C   0.91814089515316     -2.52129347530337      5.04689780812909
  C   2.02821764133782     -2.05945929625720      2.22473787505356
  H   1.87980534192535     -0.30910528302755      6.47433748108540
  H   0.29537244151057      0.37084936724686      6.76752319143042
  H   1.78448101729687      1.37767194402938      8.36360119199171
  H   2.98950212998020      1.74855386824514      7.13382750741153
  H   1.69568412447254      3.77896415769520      7.80445456153993
  H   0.20570775527609      2.98649989227224      7.32028192998740
  H   0.77605000814761      4.38927723364535      5.48359970005704
  H   2.47267489407381      3.97618900736751      5.54419814377775
  H   -1.75396956599735     -1.51612938423397      3.48523017289015
  H   -1.13441111182451     -2.83820660885787      2.48000618447547
  H   -1.12579514767554     -1.17642394037300      1.86894441353145
  H   0.22765514855442     -2.19225103261669      5.82515293450496
  H   1.93283940282909     -2.46799257470586      5.44711659806033
  H   0.69654667389458     -3.56838981248410      4.82137360933679
  H   3.02019545393837     -2.04852177582558      2.68227307898562
  H   2.04189663133888     -1.37196991190191      1.37768690004955
  H   1.82562146046531     -3.06787850463815      1.85381461132054
  H   -1.38510772995489      5.67136130300137      2.33142914841788
  H   -1.14953723235510      4.94674356368854      3.92748747039275
  H   -1.83365911321589      3.98358296132807      2.61251032975831
  H   1.61676888657849      6.44234849396881      2.10329236832520
  H   2.87830238935633      5.23350379781397      2.44254202508150
  H   1.85103623674022      5.83331395958724      3.74677645721397
  H   0.34256127948840      4.85948549208567     -0.02486215750314
  H   -0.20556373918311      3.20861764385047      0.16900460360488
  H   1.53619063634481      3.56470475963021      0.06964701269237
  C   4.04234161659693      2.63086302064618      3.03521783142543
  O   3.92013920076370      1.83149993985716      2.03139706529968
  O   4.74498910046058      3.63270314816344      3.16853138195239
  H   0.82878247548093      1.63059395156008      0.88577922104256
51
Table S6, entry 17
  C   0.93501925288639      0.33175221409134      3.84931159672781
  C   1.21813569433331      1.08864986376947      5.00639417311948
  C   1.18881506382407      2.50699811927936      4.66713399516540
  C   0.93549360602447      2.66073328929668      3.29344631001482
  C   0.61848233511673      1.30256846279559      2.77875189172591
  C   1.45932342697349      3.57294515690171      5.68662982694106
  C   1.46803613624108      3.03414358360368      7.12152355560392
  C   2.19083194679999      1.69376152811720      7.22771974077833
  C   1.47118363342503      0.62117358538960      6.40537463404147
  Fe  2.76552207400220      1.51890535290292      3.64658422397707
  C   4.01099983616728      0.25644948306330      3.99020683421397
  O   4.77418444768298     -0.54325208398842      4.27207839315750
  Si  0.60440333114241      4.19727161867012      2.24245459405876
  C   -1.26199626563362      4.41856006931447      2.27258562476668
  O   0.27353191513269      1.02099412875916      1.62314027516859
  Si  0.59443960226150     -1.49842283424389      3.55378327293750
  C   -1.23141714683859     -1.62314825427793      3.13168289611252
  C   1.43947351573400      5.71495798939676      2.96366383307853
  C   1.17808222076855      3.90868096378982      0.48145043818961
  C   0.96014973758991     -2.53735030004322      5.07221548981743
  C   1.63863028501783     -2.08623259073318      2.11201573834642
  H   2.03105940614041     -0.31322508281163      6.40256134128279
  H   0.50444966912745      0.39975126739085      6.87084817289958
  H   2.24358303113341      1.37247875916661      8.26884765374177
  H   3.22236053792851      1.80125569703011      6.87401030374635
  H   1.93595268157520      3.77145241605688      7.77499043444362
  H   0.43873491774861      2.90754460095433      7.46985362121883
  H   0.70881841709070      4.35772130351574      5.58324850138911
  H   2.41893563012044      4.04328863758279      5.45744871283858
  H   -1.84658625319754     -1.31046758889132      3.97874011739187
  H   -1.49434893153503     -2.65346739738273      2.87922484057100
  H   -1.47308589825939     -0.98720404305385      2.27959573703852
  H   0.35651686260086     -2.23574687357999      5.92952268383303
  H   2.01194659386876     -2.49369865665749      5.36258159501146
  H   0.71945858232139     -3.57916461222418      4.84431350550946
  H   2.70045319823806     -2.09593759666290      2.36937646401970
  H   1.49482644226755     -1.43339670249781      1.25049965006438
  H   1.35330688325571     -3.10277278042283      1.82819767854535
  H   -1.56372212039919      5.25088600772831      1.63159602353444
  H   -1.62224187966808      4.62469688079315      3.28361945506557
  H   -1.75661566131927      3.51546079346168      1.90730925997841
  H   1.22028812816618      6.57218644688886      2.32174066542657
  H   2.52355880872252      5.60131690848435      3.01839267143363
  H   1.06935838395074      5.94821134627434      3.96269750539070
  H   0.92143437003599      4.77948903691940     -0.12734975451444
  H   0.67937484334151      3.03304632423425      0.06638049680816
  H   2.25576933942218      3.75078299247287      0.43507426723823
  C   4.03079543558467      2.87680819836779      3.04652446499001
  O   4.32919130596487      3.13312266593190      1.89471036610881
  O   4.60467584853143      3.57096974353114      4.07234951974011
  H   5.21459677858962      4.23351196154482      3.69282670731163
51
Table S6, entry 18
  C   0.87264840536919      0.35856396442502      3.86273667665913
  C   1.33181844226142      1.09262716672617      5.00175300737399
  C   1.36429241200368      2.48949605300973      4.68741951691051
  C   0.94663794987936      2.66446545620584      3.33214372953324
  C   0.57324849352012      1.33718242904226      2.82297905278957
  C   1.73176581217652      3.53896288667419      5.70046618612803
  C   1.70688866052311      2.98852753734607      7.13034945186448
  C   2.37293387717693      1.61730788017550      7.22758468796478
  C   1.62732398097037      0.58253728410857      6.38084153637850
  Fe  2.67630217566903      1.44656747238182      3.47659463191835
  C   3.90635595254681      0.40849592548571      4.12259821989982
  O   4.69641562067985     -0.29305972322219      4.60627170911510
  Si  0.58237190789573      4.18398266258961      2.31007748515869
  C   -1.26593150261562      4.18441327557940      1.93455284798225
  O   0.22855745652814      1.07632969306145      1.63331865544690
  Si  0.49434327852060     -1.44026955521681      3.58725782474944
  C   -1.31416346061458     -1.57117118007962      3.07308400644211
  C   0.97373383119738      5.78499909103127      3.22358078051541
  C   1.52345647831929      4.17268132621433      0.68270709377488
  C   0.74360116012338     -2.49088589791183      5.13460802830474
  C   1.57241601607073     -2.13949523571680      2.21323011970580
  H   2.18208928024423     -0.35480561266419      6.34171832878240
  H   0.67179366473003      0.34981651842433      6.86514525500551
  H   2.39565148045356      1.28117515744507      8.26693823704671
  H   3.41045709382384      1.69290775527378      6.88772879181028
  H   2.19509208481218      3.69719165582012      7.80331043931306
  H   0.66816378583735      2.89907480622815      7.46734373704900
  H   1.03519498230722      4.37425552592591      5.62060905060949
  H   2.71940966083439      3.93962724101083      5.46666626551422
  H   -1.97250317469098     -1.27232818656680      3.89334914451742
  H   -1.57476594534247     -2.59098624124653      2.77653231013629
  H   -1.49580845602052     -0.90278335942076      2.23016950972628
  H   0.15553378971086     -2.11811325918399      5.97576500681613
  H   1.78978773986354     -2.52938825726172      5.44575293667190
  H   0.41811769167956     -3.51427196528644      4.92543121599613
  H   2.61841297792233     -2.17267834736030      2.52911006960039
  H   1.50004148563580     -1.49961264253037      1.33218340382718
  H   1.26384685898843     -3.15203128358179      1.93830678141624
  H   -1.52064632676399      4.96645066873518      1.21450226817134
  H   -1.84942889877714      4.35953159326412      2.84232772598314
  H   -1.55738592344339      3.21937896792098      1.51498608481498
  H   0.74346612521559      6.63175130411178      2.57087958521951
  H   2.02608913527834      5.84481592232827      3.50855327044661
  H   0.37007930094274      5.88881051327996      4.12687108945620
  H   1.13654827734993      4.94703611098117      0.01484107782898
  H   1.40693924189649      3.20245202129885      0.19684816107267
  H   2.58918823453824      4.34632621407015      0.83699707789863
  C   3.95699846240902      2.72419096103967      2.88028278260753
  O   4.37891687876881      2.60005974183985      1.72750008229389
  O   4.41943710309538      3.77298065110686      3.62326146601458
  H   5.03843644049916      4.27594731308810      3.05981359573757
52
Table S6, entry 19
  C   0.97908555545681      0.28994803332362      3.74929470679473
  C   1.26166520114440      0.99763531752201      4.96853127499707
  C   1.29308374992379      2.39707669440296      4.69436571459807
  C   1.02264979099211      2.61104788916347      3.29990176398435
  C   0.79908248996698      1.30603886925640      2.76956238713710
  C   1.46904035108567      3.43964729625435      5.76601736625566
  C   1.28975427724870      2.84559289050828      7.16952041492079
  C   1.97138418458910      1.48614599183164      7.32207646617721
  C   1.39326108168384      0.45109147226877      6.35437013098924
  Fe  2.79800316871731      1.40530602003491      3.61857514037723
  C   4.11357953363890      2.20003835803348      4.43956867269890
  O   4.95255389485948      2.71277455393598      5.03145606673662
  Si  0.69167417809039      4.26707521749442      2.46052562033695
  C   -0.99766497091092      4.83825172701843      3.04954346179609
  O   0.52084694467227      1.00067713338190      1.48671568546703
  Si  0.71009988021788     -1.54784794638753      3.40527261859676
  C   -0.84776174562848     -1.70193873303936      2.36542643336767
  C   2.01777627988879      5.50755018431037      2.90261745065969
  C   0.59929236071325      4.03444172824669      0.59644928683660
  C   0.44514557619332     -2.48269672887433      5.01114319639085
  C   2.19836813496654     -2.22665342838163      2.48711387996317
  H   1.98846136251439     -0.46034269623487      6.36105102456167
  H   0.38943306126313      0.17086122133926      6.69070646174622
  H   1.84232453070433      1.12146181678166      8.34275583767898
  H   3.04700449356979      1.59006853514750      7.15198392381338
  H   1.68149596849990      3.54683689069805      7.90790929259104
  H   0.22138641068671      2.72916230729008      7.37575129787991
  H   0.73766146526098      4.23449551156889      5.61113347515196
  H   2.44640972224551      3.91598666041981      5.68146162076730
  H   -1.70232799528385     -1.25912548316997      2.88317641534604
  H   -1.07143731625703     -2.75549945807745      2.17840703381973
  H   -0.73358491158546     -1.19689894767283      1.40661538705612
  H   -0.31984740245959     -2.00763113573658      5.62790355434901
  H   1.36075634100561     -2.56091884287448      5.59907470540603
  H   0.10529129923045     -3.49513993958569      4.77611465714584
  H   3.06340866687318     -2.27375838630563      3.15186213425547
  H   2.45856812233258     -1.58363895638710      1.64498369916844
  H   1.99685794885775     -3.23164447663263      2.10669869525521
  H   -1.25831605264581      5.78499255963762      2.56990096348814
  H   -1.03013025310044      4.98646385485300      4.13070728590036
  H   -1.76078851902850      4.10329691960992      2.78348111264086
  H   1.82222295754163      6.44790506224618      2.38117965904477
  H   2.99644846203289      5.13625510925103      2.59692941102583
  H   2.03802502575006      5.71150602540832      3.97397176852446
  H   0.40962803899410      5.01071167936229      0.14240472177157
  H   -0.23823778099996      3.40124904943358      0.28829107316623
  H   1.52617006623397      3.64826672137861      0.16837205849144
  C   3.60350426454384      2.10695877276884      1.95250362429455
  O   3.62128262119177      0.87434820287916      1.84184731486286
  O   3.88361735481015      3.12232951675208      1.38297366948638
  H   3.53289265550058      0.26550320513824      4.23840261589359
  H   0.50772947420721      1.80042616040826      0.94213776633477
52
Table S6, entry 20
  C   0.97544646457020      0.33329605374771      3.81564109280601
  C   1.34185363783245      1.03400719076376      4.98858997589956
  C   1.42257404338193      2.45240758627245      4.69235820919351
  C   1.10514302792999      2.66485296005403      3.33704851871650
  C   0.67769233920371      1.35171977691217      2.78609199663092
  C   1.73620445474031      3.47246685914423      5.74989188064146
  C   1.49147530863647      2.92466437778221      7.16114970805636
  C   2.09550896573066      1.53424505307824      7.35085252649977
  C   1.49524567978899      0.50859183246394      6.38201895403749
  Fe  2.83256007986516      1.35542058974893      3.56675168810395
  C   4.20280531796494      1.31255000394337      4.61911237741989
  O   5.14613907506031      1.25147921131577      5.27143744633496
  Si  0.68746845242806      4.23560831829022      2.36725518057921
  C   -1.18015621029218      4.20517838597153      2.15699924912368
  O   0.28117389666630      1.13898536520598      1.63219746457477
  Si  0.53521382116780     -1.46916117273223      3.49117914423864
  C   -1.30001896839691     -1.49841615216663      3.08996841482006
  C   1.14514513116000      5.80960766409617      3.28202454567661
  C   1.50554658924064      4.21133084312547      0.68268926554038
  C   0.85607575685321     -2.55808032306529      4.98771866220581
  C   1.52876637639628     -2.09731482749844      2.03061923031066
  H   2.06960743030868     -0.41699382247486      6.38840171283582
  H   0.48954425156444      0.24509538041965      6.72706417866744
  H   1.91982984086271      1.18888834792149      8.37131269284332
  H   3.17889245688650      1.58798018395394      7.21798016680035
  H   1.91050963305076      3.61855917468256      7.89160433510969
  H   0.41396657792750      2.87963253810385      7.34852298720450
  H   1.12281949223900      4.35596857245190      5.58310958585150
  H   2.77347351865689      3.79998931008113      5.64958048482913
  H   -1.89059047276883     -1.16331165886516      3.94642785137987
  H   -1.62030708967852     -2.50976681222051      2.82666708071051
  H   -1.51206117870072     -0.83684982421672      2.24941633742204
  H   0.27379498021120     -2.24042419008805      5.85466381653429
  H   1.91036436151629     -2.57466076253897      5.27253376362584
  H   0.55865599481943     -3.58162167997797      4.74278826444328
  H   2.58903817124031     -2.16461325760625      2.28527133058904
  H   1.41738609477188     -1.42153843445907      1.18173683831545
  H   1.18477433704918     -3.09129595357564      1.73313234990275
  H   -1.49743893036639      5.02078802707063      1.50251310013017
  H   -1.68615607488098      4.32755677964863      3.11753186597671
  H   -1.50160481395514      3.26282061471785      1.71022414138538
  H   0.92768322737341      6.65588056301331      2.62431404089509
  H   2.20108055792820      5.85322502849420      3.55450842969113
  H   0.54890465629100      5.93662117883551      4.18665866846708
  H   1.01459973364298      4.94304742902161      0.03599391566459
  H   1.41012516234236      3.22632401298021      0.22567475464698
  H   2.56406362920251      4.46997044407246      0.73353683435163
  C   3.85363362638269      2.46206767910368      2.47902859656701
  O   3.75760160906246      1.82769402905444      1.43956270550051
  O   4.51398273605993      3.59511946207549      2.64629112285635
  H   4.93183381137925      3.86588931899897      1.80561774016646
  H   3.45391942965270     -0.00892127513190      3.60092477522589
52
Table S6, entry 21
  C   0.93275063821298      0.31514165493889      3.78562973671886
  C   1.23439591400443      1.09035079559050      4.96931576986056
  C   1.25453106147560      2.47318952808890      4.63393367374472
  C   0.97293608148335      2.61656445665660      3.22857668448623
  C   0.75931335871812      1.28067446811266      2.76524416893726
  C   1.48367132830029      3.56012060105815      5.64650348609203
  C   1.30561206308715      3.04422946290461      7.07973400448740
  C   1.97102589887556      1.68442448159637      7.29105023243110
  C   1.37059139991672      0.60991846717187      6.38027781731962
  Fe  2.73345589435353      1.47605765162443      3.58840153325287
  C   3.85722578756574      0.44709575283711      4.45575632537384
  O   4.53152413671820     -0.23245542276555      5.09853146464557
  Si  0.57858918902197      4.20502253939061      2.30646890408684
  C   -1.14866175101690      4.73046790074480      2.82951928100006
  O   0.49559924091924      0.90579255468097      1.48938062958829
  Si  0.71827425849708     -1.52496235011741      3.48341924100844
  C   -1.00132623549640     -1.77721058220099      2.76380123600052
  C   1.82344054190261      5.55265885017745      2.67589326445105
  C   0.55059423761574      3.89021570455943      0.44952729430900
  C   0.87126662105703     -2.51185329059041      5.07355079007562
  C   2.01945510826303     -2.09594228190929      2.25460386746620
  H   1.95257227350330     -0.30899512656877      6.43423607288910
  H   0.36642998557489      0.35728365741151      6.73746490456633
  H   1.85266451231950      1.37088139382238      8.33021397570605
  H   3.04490698412782      1.77120122359880      7.09922795517617
  H   1.71459370214891      3.77459947828531      7.78021567401799
  H   0.23736680303398      2.95484221574041      7.30171302091015
  H   0.78635799519747      4.38091305052670      5.46553065917789
  H   2.48431231445540      3.97647976905504      5.51817600716174
  H   -1.76885470630640     -1.47306357041541      3.47927261389332
  H   -1.16607034020746     -2.82765515454682      2.50972104438543
  H   -1.12721210331402     -1.18241368764882      1.85797957023410
  H   0.18044477854514     -2.15873092036675      5.84071623090921
  H   1.88282836789488     -2.48203004109470      5.48286388159576
  H   0.62579442999843     -3.55575947245524      4.85838629057294
  H   3.00901456423785     -2.09086554143981      2.71808703538885
  H   2.04572080547102     -1.42889957295023      1.39123169674557
  H   1.81187078503017     -3.10924873741181      1.90109831228063
  H   -1.45372672831375      5.62802672056101      2.28610423514368
  H   -1.20308614233764      4.94622862568716      3.89903861751765
  H   -1.86759993654234      3.93871180341553      2.60579455286342
  H   1.47597511078638      6.48863021461527      2.23037812056730
  H   2.79777410798989      5.31266009286229      2.24943225255748
  H   1.95298237355228      5.71151378041547      3.74660878191075
  H   0.34993461234694      4.83919376514150     -0.05491629008954
  H   -0.25221068092579      3.21471129991076      0.14051454938347
  H   1.50454343238037      3.51365195148975      0.07130759474195
  C   4.01433392224950      2.73529619359928      3.12654752608733
  O   4.26739627855447      2.31717881155834      1.98928387004651
  O   4.61029633574836      3.81344262021162      3.64057728854323
  H   0.55692158027376      1.66689043248640      0.89633116105874
  H   5.23678980905160      4.17850378195408      2.98545338872072
