83
System 3d
Bi      -0.000289989     -0.784111035     -1.943766992
O        1.728671257     -1.703002985     -0.876750921
O       -1.733494178     -1.700428009     -0.880531892
N        1.334572851      0.899576981     -1.288185173
N       -1.331416309      0.901334908     -1.285554104
C        2.534782307     -0.853352819     -0.215979990
C        3.497031337     -1.320879331      0.707506278
C        4.306859327     -0.379864067      1.355988125
H        5.068917429     -0.733432259      2.042988255
C        4.164446088      0.999787277      1.163908955
C        3.190718145      1.450343074      0.271247791
H        3.027366420      2.510787293      0.137941163
C        2.377662173      0.550358098     -0.436442111
C        5.065947157      1.966919026      1.942849928
C        4.849453336      1.768782363      3.459566117
H        3.807220223      1.974693169      3.725877213
H        5.497479562      2.444251192      4.034816183
H        5.075146375      0.739807257      3.757376489
C        4.774175227      3.438275199      1.606574190
H        4.937610562      3.644345287      0.542907811
H        5.442618169      4.087778359      2.185466054
H        3.741554089      3.708647202      1.851503880
C        6.546515249      1.682710096      1.606326006
H        6.816197204      0.651679136      1.856513072
H        7.207147535      2.357330125      2.168121212
H        6.729316354      1.827987243      0.535906796
C        3.630020459     -2.823763356      0.991356954
C        3.984814225     -3.583092491     -0.306969901
H        3.217074347     -3.422354373     -1.066114882
H        4.066999156     -4.659496167     -0.102681024
H        4.946898152     -3.232996232     -0.700161297
C        4.732964490     -3.124632373      2.021120005
H        5.718092499     -2.796194280      1.669199143
H        4.778342498     -4.207483544      2.190319139
H        4.530818252     -2.640945317      2.983627274
C        2.297920982     -3.363465412      1.561373986
H        2.060859100     -2.863554310      2.507530207
H        2.379603195     -4.442235568      1.752360935
H        1.479502328     -3.188072258      0.861099974
C        0.722208938      2.147811389     -1.367420999
C        1.397152294      3.367356981     -1.522363040
H        2.480320972      3.365391088     -1.582289188
C        0.700332222      4.572030576     -1.648969226
H        1.252239221      5.501015524     -1.771340935
C       -0.693234896      4.572899485     -1.647407094
H       -1.244223244      5.502597235     -1.768516187
C       -1.391413896      3.369206985     -1.519212847
H       -2.474707988      3.368786289     -1.576678851
C       -0.717726807      2.148706228     -1.365881094
C       -2.375860324      0.553600896     -0.435100118
C       -2.537156196     -0.850179872     -0.217798243
C       -3.500907031     -1.316884043      0.704520130
C       -4.308016109     -0.374909910      1.355005972
H       -5.071316190     -0.727728257      2.041017070
C       -4.161397498      1.004758897      1.166101865
C       -3.186187329      1.454457957      0.274620767
H       -3.019573226      2.514710084      0.143891761
C       -5.059852623      1.972789189      1.947410377
C       -6.541390696      1.693297875      1.611346311
H       -6.724466445      1.840807091      0.541275828
H       -7.199756516      2.368864072      2.174644380
H       -6.813906396      0.662644218      1.860074964
C       -4.842851321      1.770982153      3.463620144
H       -5.071377574      0.742070019      3.759457214
H       -5.488451269      2.447201355      4.040717038
H       -3.799805392      1.973267036      3.729553408
C       -4.764319300      3.444020477      1.613867311
H       -3.730949377      3.711243346      1.859057356
H       -5.430935523      4.094141186      2.194175253
H       -4.927485284      3.652509433      0.550629036
C       -3.638523279     -2.820059116      0.984593010
C       -2.308237293     -3.365085223      1.553769180
H       -2.392894011     -4.444190349      1.741546139
H       -2.070341956     -2.868586257      2.501510287
H       -1.489012173     -3.189847119      0.854384186
C       -4.742801366     -3.120316403      2.013091328
H       -5.726718617     -2.787691460      1.661703876
H       -4.539474533     -2.640008144      2.977039017
H       -4.791724332     -4.203493548      2.179227055
C       -3.994957494     -3.575037355     -0.315806103
H       -4.080698496     -4.651682335     -0.114236139
H       -3.226278327     -3.414810422     -1.074103342
H       -4.955671381     -3.220903473     -0.708729206
83
System 3d'
Bi      -0.000034926     -1.258190348     -0.523790225
C        4.815182230      1.312501926      0.590054858
C        5.298582472     -0.009942182      0.586979809
H        6.334087626     -0.178658177      0.867179162
C        3.141629017     -0.884223962     -0.098312137
O        2.303849355     -1.862417102     -0.334236288
C        4.503570386     -1.108370215      0.273945007
C       -0.722158137      1.756970069     -0.974729147
N        1.328129060      0.599731922     -0.549834212
C        3.498354280      1.531774986      0.202276945
H        3.079400418      2.528186112      0.248424905
N       -1.328171923      0.599781136     -0.549994024
C       -5.298613164     -0.009948003      0.586948058
H       -6.334102443     -0.178696807      0.867190275
C       -3.141639071     -0.884164165     -0.098321133
C        2.662568029      0.468054102     -0.190320185
O       -2.303822367     -1.862349897     -0.334202950
C        5.046302510     -2.540795348      0.341714092
C       -3.498447415      1.531822083      0.202122954
H       -3.079558113      2.528253318      0.248271973
C       -0.700807952      3.952876261     -2.046659158
H       -1.250568079      4.781346108     -2.486903407
C        1.394876303      2.868402103     -1.530791246
H        2.473954969      2.835120029     -1.617723955
C       -4.815259490      1.312507218      0.589935793
C       -4.503550277     -1.108359102      0.273978875
C        0.701195839      3.952895311     -2.046407269
H        1.251094082      4.781387383     -2.486440377
C       -5.743752304      2.451549075      1.026750974
C        5.743651231      2.451554367      1.026885915
C       -5.046218371     -2.540805402      0.341877078
C       -1.394641877      2.868381465     -1.531244221
H       -2.473682443      2.835073991     -1.618578047
C       -2.662602954      0.468123953     -0.190439250
C        0.722217934      1.756951018     -0.974571981
C        6.230430269      2.203827976      2.472070040
H        6.762285684      1.250208239      2.550644395
H        6.910628355      3.004214386      2.793500239
H        5.379608505      2.172154071      3.161213338
C        5.047253442      3.821094192      0.984400919
H        4.701872152      4.063918286     -0.026511780
H        4.182605334      3.852048415      1.656134286
H        5.750369665      4.601818492      1.299786326
C        6.969572350      2.506735383      0.087957196
H        7.656688370      3.306501068      0.396018261
H        7.518808592      1.559768992      0.100820966
H        6.652361282      2.697950407     -0.943002325
C        6.537379533     -2.582032014      0.716992309
H        7.153899603     -2.042859136     -0.012032961
H        6.719032324     -2.151312955      1.708695345
H        6.873002265     -3.626107193      0.737104220
C        4.268208221     -3.342310493      1.410574875
H        4.405535538     -2.888149411      2.399112373
H        3.202737347     -3.353524288      1.173556914
H        4.639988577     -4.375388310      1.450981262
C        4.888344160     -3.227896021     -1.033816020
H        3.839294185     -3.235357421     -1.335868277
H        5.471125477     -2.693625441     -1.793711374
H        5.255685248     -4.261965517     -0.981888915
C       -4.888172177     -3.228052129     -1.033571011
H       -5.470926506     -2.693879446     -1.793557913
H       -3.839104211     -3.235514057     -1.335559237
H       -5.255486277     -4.262125329     -0.981555004
C       -6.537312327     -2.582060060      0.717087032
H       -6.872882671     -3.626149527      0.737360871
H       -6.719033382     -2.151181190      1.708708045
H       -7.153824460     -2.043042231     -0.012058891
C       -4.268155303     -3.342180315      1.410866981
H       -3.202675434     -3.353409456      1.173896117
H       -4.405529188     -2.887902285      2.399344152
H       -4.639922429     -4.375258133      1.451385024
C       -6.230305384      2.203954978      2.472034056
H       -6.910514582      3.004328159      2.793473251
H       -6.762077718      1.250304020      2.550790447
H       -5.379380429      2.172421306      3.161056172
C       -5.047462467      3.821134410      0.984000332
H       -4.182720166      3.852239448      1.655602992
H       -4.702245222      4.063856372     -0.026994919
H       -5.750590332      4.601846539      1.299388914
C       -6.969809422      2.506533237      0.087991064
H       -7.518978458      1.559530862      0.101034754
H       -7.656937613      3.306284106      0.396064829
H       -6.652761340      2.697660947     -0.943035134
98
System 4a
P        0.004475252     -0.037938834      0.176230841
Fe       0.103656827     -0.216200128      2.453213338
O        1.071088090     -1.161398009     -0.505682837
O       -1.206129891     -1.210252181     -0.186829203
O        2.994222990      0.130439017      2.605544947
O        0.263972133     -3.119156447      2.307229210
N        1.225614197      1.219145005     -0.231219236
N       -1.159732159      1.184087012     -0.373810280
C        2.356736917     -0.697832918     -0.704864096
C        2.472122958      0.694838304     -0.545407115
C        3.699179163      1.321633938     -0.733206829
H        3.797524108      2.392175388     -0.614445167
C        4.814389523      0.546945963     -1.085539921
C        4.656133245     -0.831268136     -1.255077199
H        5.518834510     -1.421937898     -1.531510927
C        3.428197019     -1.500612267     -1.086770258
C        3.273853478     -3.003788398     -1.338521042
C        6.168617604      1.244153922     -1.267115981
C        0.735959080      2.510016282     -0.269771916
C        1.420428155      3.724066369     -0.202025057
H        2.498227271      3.748307449     -0.110291122
C        0.693700043      4.919510583     -0.225494068
H        1.225263352      5.864883622     -0.172836169
C       -0.697378883      4.904104117     -0.295970952
H       -1.253709275      5.836455691     -0.295252859
C       -1.396808329      3.692004048     -0.356007169
H       -2.477903161      3.699331036     -0.376620211
C       -0.683208046      2.494673317     -0.357350221
C       -2.436129380      0.693341790     -0.648640071
C       -2.431877969     -0.707214172     -0.515412290
C       -3.572052266     -1.480979262     -0.730391077
C       -4.731797125     -0.772716790     -1.098480950
H       -5.638073490     -1.339041224     -1.266321157
C       -4.767039272      0.614347798     -1.263444020
C       -3.596580161      1.356283935     -1.035558071
H       -3.600440509      2.426570322     -1.186993254
C       -6.039598370      1.358763130     -1.687627211
C       -3.553104016     -3.003171377     -0.565795785
C        1.854919190     -0.010470830      2.473306198
C        0.209406021     -1.965033038      2.314049247
C       -0.071705105      1.238181098      3.979166316
H        0.769884104      1.781040225      4.388072160
C       -0.844737284      1.638598939      2.845327329
H       -0.708994853      2.540942988      2.267096408
C       -1.837290179      0.634001970      2.626773950
H       -2.583715327      0.629067922      1.845451151
C       -1.662503992     -0.378209859      3.610133449
H       -2.247371326     -1.284630160      3.688224135
C       -0.572956083     -0.004239239      4.459803194
H       -0.189940236     -0.569769907      5.297184386
C       -5.782215552      2.093971308     -3.021788362
H       -6.681074440      2.638734944     -3.334247419
H       -4.963769381      2.815140942     -2.929516254
H       -5.516862266      1.381327248     -3.809707356
C       -6.416478407      2.393191408     -0.603983862
H       -6.608339556      1.897067099      0.353533266
H       -5.614293323      3.122746385     -0.452412151
H       -7.320126348      2.939992376     -0.898426021
C       -7.233160301      0.410439929     -1.882544359
H       -7.035934353     -0.329333990     -2.665912429
H       -7.479976507     -0.122147868     -0.957525065
H       -8.113224400      0.990074228     -2.181803089
C       -4.918789315     -3.631445004     -0.887785854
H       -5.221929560     -3.432987131     -1.921665375
H       -4.850829197     -4.717130448     -0.759797986
H       -5.704594245     -3.263535051     -0.218550204
C       -3.196645459     -3.350770449      0.897135886
H       -2.215367215     -2.955946012      1.163584040
H       -3.944884097     -2.933796240      1.581401229
H       -3.177027271     -4.438709131      1.030712924
C       -2.503333303     -3.623427439     -1.516201300
H       -2.748851437     -3.393173422     -2.558695297
H       -1.501402858     -3.245839364     -1.303775264
H       -2.497033977     -4.713449492     -1.397588336
C        2.783075976     -3.708199518     -0.055880059
H        3.477837020     -3.532312113      0.772746953
H        1.795365053     -3.351429275      0.235415083
H        2.719946189     -4.789258366     -0.227880128
C        2.247366034     -3.229040103     -2.472828351
H        1.270812284     -2.815748438     -2.210972398
H        2.589472246     -2.755498433     -3.399596047
H        2.130385053     -4.303495348     -2.658019221
C        4.602714390     -3.651556385     -1.761470192
H        4.436600359     -4.719723417     -1.937984143
H        4.992001516     -3.214682465     -2.687645209
H        5.367558610     -3.555000059     -0.982835084
C        7.287173423      0.260744152     -1.646260896
H        7.432845336     -0.501046186     -0.872658264
H        7.075115694     -0.244777816     -2.594701046
H        8.229165548      0.808265859     -1.760656317
C        6.564190298      1.940362265      0.054171875
H        5.819982403      2.687083223      0.349244284
H        6.647927306      1.209584889      0.865381018
H        7.529478393      2.448299927     -0.058797942
C        6.055784314      2.303852001     -2.385246341
H        5.781241337      1.834328903     -3.335756103
H        5.295870439      3.055382121     -2.148358029
H        7.014380434      2.819874433     -2.516617239
98
System 4b
As       0.015758898     -0.109299973      0.201208007
Fe      -0.006232120     -0.531742171      2.518249222
O        1.257438917     -1.236938061     -0.568605187
O       -1.253594973     -1.263365173     -0.518674139
O        2.885520458     -0.187846811      2.741914453
O        0.153913849     -3.415132161      2.103774317
N        1.277511139      1.260023948     -0.207323179
N       -1.211051239      1.250987188     -0.331110967
C        2.488734361     -0.645394098     -0.728155303
C        2.531483416      0.757488127     -0.532714270
C        3.731395474      1.444491962     -0.701323900
H        3.768205043      2.516956442     -0.568230001
C        4.891655222      0.747606271     -1.063859000
C        4.814199548     -0.634303072     -1.248608007
H        5.710698305     -1.173092297     -1.523973326
C        3.625061010     -1.370224051     -1.095558834
C        3.571313006     -2.883921284     -1.333457874
C        6.200172443      1.528732217     -1.237244984
C        0.743941190      2.535010382     -0.149413196
C        1.424310200      3.746305043      0.001210758
H        2.502263306      3.760284318      0.089155254
C        0.709674846      4.946438297      0.061355985
H        1.250462244      5.881518309      0.172128130
C       -0.681129967      4.944055411     -0.001691780
H       -1.233661925      5.876823448      0.058879965
C       -1.383828140      3.741234466     -0.130385041
H       -2.464886988      3.756789102     -0.146866266
C       -0.688533157      2.532583046     -0.220345173
C       -2.469199253      0.756749925     -0.653171945
C       -2.461058920     -0.660111047     -0.733831258
C       -3.619878248     -1.383840840     -1.032216317
C       -4.787397249     -0.635135997     -1.266433342
H       -5.696372419     -1.173070071     -1.499603126
C       -4.825686399      0.759894296     -1.216521344
C       -3.650079452      1.455640139     -0.900507804
H       -3.659700423      2.536238073     -0.874306122
C       -6.105362402      1.558673066     -1.493983264
C       -3.607184344     -2.915307316     -1.100323016
C        1.748141275     -0.324729090      2.604921047
C        0.103226077     -2.268655364      2.223502257
C       -0.269344870      0.849390869      4.090081338
H        0.541792835      1.398716013      4.548704443
C       -1.019374243      1.275656902      2.951927969
H       -0.888526173      2.203060139      2.411793047
C       -1.973624230      0.252393206      2.654874321
H       -2.690484245      0.261300846      1.845195029
C       -1.798354375     -0.796471028      3.601612107
H       -2.357162905     -1.722338064      3.621720314
C       -0.747228968     -0.429949106      4.500216461
H       -0.375914288     -1.018701130      5.326686547
C       -6.462189266      2.407628422     -0.253644181
H       -5.657085241      3.106072010     -0.003162892
H       -7.371134272      2.991605150     -0.441100988
H       -6.636469560      1.765490881      0.616529067
C       -5.872506420      2.496523321     -2.699280229
H       -5.623271344      1.918187093     -3.595099523
H       -6.776208338      3.082809378     -2.904312071
H       -5.050913232      3.194589076     -2.509238921
C       -7.302260266      0.649531206     -1.814874231
H       -7.118223532      0.042266974     -2.707710023
H       -7.533122308     -0.022390019     -0.980900941
H       -8.187430397      1.266503194     -2.004502252
C       -4.990211309     -3.484443268     -1.458469120
H       -5.747015210     -3.216928294     -0.712460964
H       -5.330848526     -3.135659369     -2.439529343
H       -4.926499427     -4.577341399     -1.494590230
C       -3.199427344     -3.488417390      0.276022028
H       -2.200796319     -3.153314309      0.558967811
H       -3.912469345     -3.172748344      1.046944907
H       -3.197896434     -4.584148206      0.239265906
C       -2.604791398     -3.388641019     -2.177927395
H       -2.893384032     -3.003339127     -3.161999166
H       -1.591242867     -3.049654307     -1.955423179
H       -2.603918256     -4.484211495     -2.225077088
C        2.575313050     -3.198363168     -2.473419971
H        1.569297887     -2.851383234     -2.228624163
H        2.894321205     -2.715378331     -3.403625202
H        2.538351078     -4.281141313     -2.643659996
C        3.122700347     -3.601713180     -0.041381132
H        3.810038092     -3.377256300      0.781948816
H        2.117211185     -3.295727019      0.247974046
H        3.119381347     -4.686596392     -0.200791015
C        4.943986618     -3.449014322     -1.735557970
H        4.849532184     -4.528179245     -1.897877270
H        5.312177565     -3.000713349     -2.664926042
H        5.693949316     -3.291637009     -0.952349182
C        6.019797616      2.596366367     -2.338962382
H        5.216709226      3.297065309     -2.088801246
H        6.945050277      3.171285168     -2.465513005
H        5.770351398      2.125168953     -3.295533341
C        6.558714372      2.228479169      0.092567918
H        5.770720235      2.922760249      0.401972034
H        6.692528481      1.492124264      0.892078010
H        7.489784279      2.797657984     -0.016264792
C        7.374029401      0.619995178     -1.634834901
H        7.569589499     -0.141953914     -0.872432305
H        7.186732406      0.115052130     -2.588741981
H        8.280861402      1.224564838     -1.746491301
98
System 4b'
As      -0.022175173     -0.604955960     -0.025762994
Fe      -0.013131004     -2.090906313      1.867851224
O        2.771579071     -1.415998942      2.419596295
C       -4.619151164      1.795342299     -0.840753109
C       -4.915622189      0.555632936     -1.453003248
H       -5.865532393      0.458878168     -1.967456140
C       -2.831920094     -0.392824147     -0.727124995
O       -1.926855016     -1.338889350     -0.639353011
C       -4.050915342     -0.529867825     -1.453502263
C        1.679517041     -1.666163253      2.140152077
C        0.733467184      1.809056985      1.312071176
N       -1.275240969      0.849359119      0.513214088
C       -3.417436199      1.931927180     -0.160813791
H       -3.137453279      2.887031259      0.259412213
N        1.307404891      0.799795848      0.580335989
C        4.944875107      0.527792921     -1.380710228
H        5.896740621      0.443858001     -1.893908970
C        2.866535166     -0.439873826     -0.662080115
C       -2.533197950      0.841527295     -0.066542981
O        1.975970073     -1.382908959     -0.583977787
C       -4.373889151     -1.839044931     -2.177745358
C        3.442033416      1.888516124     -0.072016790
H        3.159246386      2.836876369      0.362019152
C        0.715305821      3.629537320      2.914139951
H        1.254918975      4.296363097      3.579914253
C       -1.388529880      2.781116433      2.063289082
H       -2.470466104      2.762677251      2.096851091
C        4.641593571      1.762735984     -0.751931237
C        4.089023513     -0.559782215     -1.395833055
C       -0.687699173      3.662276458      2.871700465
H       -1.234291116      4.356091333      3.503539159
C        5.643255194      2.914629440     -0.864334306
C       -5.623027394      2.945242344     -0.965652169
C        4.422304107     -1.861872050     -2.126405111
C        1.418092367      2.716142462      2.145003045
H        2.494397086      2.640997176      2.238407063
C        2.561168142      0.792468860      0.011877913
C       -0.700832823      1.838785105      1.271729348
C       -0.352281761     -2.121130272      3.927766271
H        0.441120038     -2.099586408      4.662471201
C       -0.992557128     -0.974679933      3.350090986
H       -0.787814217      0.060398174      3.583564517
C       -1.955703114     -1.451462284      2.410412953
H       -2.595510158     -0.841544229      1.791150156
C       -1.900107223     -2.867975057      2.387696432
H       -2.489983219     -3.510322153      1.749562116
C       -0.902277902     -3.289598089      3.332954110
H       -0.609832858     -4.309001437      3.542070142
O        0.576342817     -4.298154362      0.047783118
C        0.360241116     -3.399742100      0.738343024
C       -5.138033270      4.221312533     -0.260040875
H       -4.987697188      4.055065150      0.812691898
H       -4.198841551      4.587694223     -0.688884001
H       -5.889235300      5.010222147     -0.374634208
C       -6.966163391      2.520401386     -0.330508764
H       -7.701054591      3.328892145     -0.423550824
H       -7.375761398      1.631530189     -0.820437994
H       -6.835156567      2.291717967      0.732626851
C       -5.849109377      3.271311310     -2.458925277
H       -6.231042527      2.402276323     -3.003640228
H       -6.577374749      4.084459359     -2.562520190
H       -4.911722152      3.582458008     -2.931903373
C       -5.750407237     -1.791523226     -2.860667119
H       -6.558782636     -1.636874350     -2.136732005
H       -5.801956509     -0.997869009     -3.614439364
H       -5.931339288     -2.745855236     -3.366871196
C       -4.382477169     -3.012499185     -1.170526316
H       -4.638103118     -3.944102502     -1.689297295
H       -3.400678214     -3.128587444     -0.707108866
H       -5.128945180     -2.840818210     -0.386249120
C       -3.305894102     -2.100992961     -3.264916203
H       -3.309315233     -1.293290146     -4.005155269
H       -2.309379257     -2.169493368     -2.824526430
H       -3.527757485     -3.042007167     -3.782562151
C        3.347994386     -2.137210381     -3.204242328
H        2.357607943     -2.226280966     -2.754283971
H        3.329603359     -1.326829929     -3.941662466
H        3.582265387     -3.072072372     -3.727436169
C        4.459390436     -3.036089377     -1.120705866
H        4.719459358     -3.962763409     -1.646240259
H        5.214271307     -2.855763234     -0.347130221
H        3.489047110     -3.168481058     -0.639363065
C        5.790688209     -1.791194078     -2.823656462
H        5.824420613     -0.991396113     -3.572288279
H        6.604696700     -1.632123926     -2.107036165
H        5.978380500     -2.739714134     -3.338189260
C        5.871592531      3.254854427     -2.354264072
H        6.600110320      4.068923244     -2.448010996
H        6.254605732      2.391550959     -2.907192383
H        4.935075274      3.571075405     -2.825642994
C        5.155566500      4.183076302     -0.147137205
H        4.216239311      4.551949358     -0.573564107
H        5.004159363      4.005966498      0.923593161
H        5.905830299      4.974065582     -0.253329849
C        6.985537628      2.483993991     -0.230609095
H        7.397853490      1.601351211     -0.729314201
H        7.718920673      3.294953362     -0.313370829
H        6.852110347      2.243160133      0.829375798
98
System 4c
Sb       0.034463198     -0.263482115      0.136103859
Fe      -0.117526034     -1.132312310      2.481942371
O        1.484349063     -1.202316110     -0.879330130
O       -1.373402290     -1.183503859     -0.971186834
O        2.756438252     -0.781777892      2.885683974
O        0.129821996     -3.907438456      1.604760171
N        1.334027269      1.316159070     -0.194453059
N       -1.223303280      1.335350212     -0.302894178
C        2.665589102     -0.494405012     -0.874686071
C        2.615994081      0.887831892     -0.521721142
C        3.786915163      1.646381020     -0.570239816
H        3.751315293      2.703639062     -0.346436999
C        5.001528294      1.060120892     -0.942904956
C        5.020586613     -0.303103203     -1.244679924
H        5.960744610     -0.762857160     -1.517245896
C        3.873330337     -1.113940864     -1.217618329
C        3.935360494     -2.608315189     -1.561258097
C        6.261057461      1.933546992     -0.999479296
C        0.772962857      2.539889925      0.133970217
C        1.445643980      3.695432059      0.550711059
H        2.522995942      3.689288311      0.644855925
C        0.736670823      4.855993438      0.866038256
H        1.280325833      5.745567382      1.170136313
C       -0.655309821      4.867926385      0.809939118
H       -1.206803004      5.767402293      1.067252084
C       -1.356708335      3.719347166      0.435973260
H       -2.437943928      3.737456141      0.435489063
C       -0.672331866      2.552358400      0.073561988
C       -2.496731287      0.916249240     -0.667502065
C       -2.547525424     -0.474383062     -0.996958824
C       -3.757700345     -1.097115144     -1.330977091
C       -4.901692127     -0.283237889     -1.393026299
H       -5.840834632     -0.745530309     -1.665068385
C       -4.878286617      1.087678326     -1.127589933
C       -3.665649434      1.677073300     -0.750472295
H       -3.630030513      2.739062187     -0.551354009
C       -6.130495675      1.967501121     -1.229724846
C       -3.822577476     -2.602829209     -1.619862360
C        1.626492951     -0.915107275      2.690392168
C        0.046426837     -2.798633258      1.915886230
C       -0.528167050     -0.011388953      4.214792540
H        0.234927181      0.449174116      4.827448559
C       -1.175957262      0.601213090      3.096315040
H       -1.005878107      1.604596126      2.729127943
C       -2.098480956     -0.348524074      2.556013956
H       -2.749835178     -0.195825216      1.704892148
C       -2.001511342     -1.540289977      3.331781453
H       -2.558565120     -2.449963131      3.153496346
C       -1.039525313     -1.332592140      4.370889245
H       -0.746672273     -2.048704957      5.125105470
C       -6.406111295      2.634503113      0.136100155
H       -6.577607587      1.876622336      0.908253900
H       -5.563412401      3.257051042      0.453747266
H       -7.294908406      3.273697371      0.074454181
C       -7.377095454      1.163495138     -1.631984223
H       -8.240621706      1.835196225     -1.689414243
H       -7.252528717      0.691718804     -2.612643330
H       -7.607054720      0.382380834     -0.898928210
C       -5.897891582      3.065293082     -2.291377176
H       -5.705840458      2.618254197     -3.272367019
H       -6.781154558      3.710354328     -2.370203949
H       -5.039623235      3.693896386     -2.033451952
C       -5.251852417     -3.060618330     -1.957630377
H       -5.947750662     -2.868716964     -1.133162169
H       -5.634411584     -2.566520241     -2.857368228
H       -5.243751242     -4.139626087     -2.146011128
C       -3.362361019     -3.387861012     -0.369383183
H       -2.334006108     -3.137347973     -0.104508802
H       -4.015308064     -3.161522377      0.482311195
H       -3.416663071     -4.465453220     -0.563806079
C       -2.918473384     -2.957030296     -2.822522965
H       -3.251354449     -2.421529908     -3.718375067
H       -1.876744047     -2.695816235     -2.628641417
H       -2.978180982     -4.033266223     -3.024608348
C        5.368636544     -3.060701411     -1.889802025
H        5.358009606     -4.131379389     -2.121044016
H        5.772095566     -2.533865242     -2.761545341
H        6.048335615     -2.906134029     -1.044394273
C        3.446047226     -3.442251437     -0.355144081
H        4.060894038     -3.235965974      0.528116778
H        2.405333380     -3.217743227     -0.118384888
H        3.523977042     -4.511200064     -0.586692995
C        3.053428399     -2.906096457     -2.795435969
H        2.010338019     -2.641523179     -2.612057002
H        3.409313328     -2.340149327     -3.663432181
H        3.105760325     -3.974508498     -3.037713422
C        6.517326361      2.558640263      0.389718935
H        5.674235347      3.179781109      0.709087988
H        6.665766400      1.777555064      1.142922314
H        7.413096441      3.190709149      0.362565263
C        6.054870425      3.062921310     -2.032951879
H        6.943433640      3.704180417     -2.077391126
H        5.877733633      2.645680924     -3.029841382
H        5.196010458      3.689693131     -1.772316209
C        7.508884402      1.132131332     -1.403198144
H        7.720405545      0.329131844     -0.688608829
H        7.397954563      0.688935860     -2.398795395
H        8.377896635      1.798930120     -1.426923277
98
System 4c'
Sb      -0.025512164     -0.753557928     -0.401571976
Fe       0.080746098     -2.253279060      1.700726994
O        2.741188422     -1.242891305      2.337075336
C       -4.748736089      1.940367028     -0.647312895
C       -5.168884303      0.714486126     -1.220211826
H       -6.169531493      0.668668901     -1.635892197
C       -3.061685152     -0.342382972     -0.724828895
O       -2.219056109     -1.339742913     -0.745960001
C       -4.366705570     -0.411499871     -1.307712872
C        1.696473996     -1.621008029      2.016727305
C        0.702396013      1.752347176      1.212267288
N       -1.340209118      0.852228318      0.374273839
C       -3.482834040      2.010336960     -0.092401227
H       -3.107812474      2.948425345      0.293240927
N        1.307404891      0.854312218      0.384602850
C        5.138507413      0.741612810     -1.185942837
H        6.144460663      0.704198920     -1.589528862
C        3.035277090     -0.326312917     -0.710279166
C       -2.638891051      0.879960910     -0.089379096
O        2.203708382     -1.321032263     -0.736738029
C       -4.837506102     -1.697148168     -1.993499070
C        3.435494373      2.032097258     -0.070136094
H        3.052879113      2.966586179      0.317080891
C        0.679746168      3.385277039      3.015006427
H        1.218995248      3.980038400      3.746304513
C       -1.425292353      2.594712159      2.115884009
H       -2.505877058      2.545026120      2.167649186
C        4.702334123      1.968882273     -0.618283289
C        4.349638545     -0.389785082     -1.278920338
C       -0.729203074      3.393036365      3.001699206
H       -1.274956271      3.996400031      3.721284484
C        5.643638318      3.174463407     -0.654673221
C       -5.697182589      3.141222080     -0.685532192
C        4.841323586     -1.681099281     -1.936828949
C        1.380056165      2.580438132      2.139186329
H        2.458692439      2.512101240      2.208185221
C        2.598598966      0.895117075     -0.074320828
C       -0.742516115      1.754045306      1.202862221
C       -0.321117984     -2.461475382      3.735398170
H        0.445477284     -2.532085090      4.494686558
C       -0.915819018     -1.246914110      3.246638421
H       -0.688375991     -0.243588225      3.578431498
C       -1.859083286     -1.601086093      2.239916277
H       -2.475162023     -0.917347282      1.678298875
C       -1.838551208     -3.014185143      2.082288133
H       -2.428536215     -3.576272455      1.373350960
C       -0.888833095     -3.548837260      3.018726013
H       -0.630190836     -4.591833447      3.138039079
O        0.996936070     -4.419226412     -0.027671208
C        0.644040992     -3.534177463      0.627581992
C       -6.048424517      3.473827444     -2.153075115
H       -6.527264310      2.625026078     -2.651212414
H       -6.738665329      4.324829128     -2.193026410
H       -5.145752378      3.732331059     -2.716601259
C       -5.079094566      4.391291145     -0.040140740
H       -4.833200186      4.220101247      1.013954939
H       -4.168157208      4.705680111     -0.561199881
H       -5.794955494      5.219029139     -0.087187244
C       -6.993625573      2.789818223      0.078624097
H       -7.691120346      3.635279422      0.047593143
H       -7.493715536      1.921335168     -0.361392077
H       -6.773828628      2.559861075      1.126697211
C       -6.278257309     -1.573877916     -2.516424089
H       -6.990349437     -1.379896882     -1.706007125
H       -6.373359457     -0.776164909     -3.261683989
H       -6.565096249     -2.515577935     -2.996675197
C       -3.916704350     -2.006509951     -3.196626409
H       -3.961149418     -1.193750847     -3.930052317
H       -2.881863314     -2.131333338     -2.872747178
H       -4.246749554     -2.929964468     -3.687635161
C       -4.795842389     -2.877089077     -0.995055903
H       -5.437860336     -2.673089131     -0.130421025
H       -5.158667478     -3.788887407     -1.484331071
H       -3.775686022     -3.048015445     -0.646857273
C        4.814410161     -2.837298123     -0.909783223
H        3.800042463     -3.019104375     -0.551845086
H        5.190307515     -3.754319432     -1.379096237
H        5.454034639     -2.603082156     -0.051458254
C        3.932402393     -2.032769313     -3.137437404
H        2.899706112     -2.177119342     -2.815668003
H        3.961152064     -1.233430145     -3.886577231
H        4.286701378     -2.957354153     -3.608732187
C        6.282074265     -1.544077299     -2.456331250
H        6.368459275     -0.757521995     -3.214796239
H        6.987700376     -1.326280114     -1.646315931
H        6.585211335     -2.489445046     -2.918879263
C        6.935113386      2.833116035      0.122802989
H        7.444654455      1.966145898     -0.309110952
H        7.627320621      3.682968347      0.094330078
H        6.706929511      2.605734392      1.169492304
C        6.005685517      3.501163153     -2.121048249
H        6.692101435      4.355306563     -2.158647351
H        6.493081576      2.652617380     -2.611171159
H        5.106720264      3.752886420     -2.693532306
C        5.013125214      4.424216553     -0.020934252
H        4.104134169      4.729889441     -0.550550189
H        4.760611355      4.257327278      1.032203088
H        5.724350549      5.255959361     -0.067457928
98
System 4d'
Bi      -0.031407199     -0.829990173     -0.530175277
Fe       0.137688745     -2.222716958      1.736125248
O        2.750999368     -1.073234962      2.331605231
C       -4.795309508      2.055730314     -0.564859142
C       -5.280054389      0.830146809     -1.088494317
H       -6.303007458      0.806227998     -1.448240124
C       -3.169487024     -0.282195939     -0.705576897
O       -2.373404942     -1.309223144     -0.769629041
C       -4.517008313     -0.319564849     -1.197424925
C        1.721545356     -1.504299045      2.026777968
C        0.695140993      1.768714099      1.160238052
N       -1.370856947      0.909078888      0.304545211
C       -3.501859021      2.094770895     -0.080001017
H       -3.077514960      3.026092161      0.271428240
N        1.313415286      0.924874300      0.298253823
C        5.221266501      0.881219822     -1.076557137
H        6.248743506      0.867706223     -1.423767264
C        3.112620049     -0.240034271     -0.729793107
C       -2.682761962      0.943421962     -0.106784265
O        2.325940388     -1.261640055     -0.814445062
C       -5.070032406     -1.604491349     -1.821878950
C        3.430034322      2.132843081     -0.066310143
H        3.000726049      3.057287160      0.297001789
C        0.672683240      3.313594160      3.045569059
H        1.211744990      3.869169416      3.807309125
C       -1.435625068      2.566264119      2.116687300
H       -2.516170084      2.510794173      2.168904923
C        4.723598582      2.102860957     -0.544682142
C        4.468994474     -0.269897860     -1.204932892
C       -0.740189852      3.320971420      3.035084999
H       -1.283846978      3.886134310      3.786753235
C        5.633328358      3.332488434     -0.542502990
C       -5.708886402      3.283356443     -0.579171799
C        5.036748215     -1.552608165     -1.818510208
C        1.369689053      2.554596290      2.132482182
H        2.448432221      2.481062349      2.197033340
C        2.614796023      0.977720056     -0.114489085
C       -0.758446996      1.765508873      1.156710027
C       -0.302409981     -2.393863993      3.766400019
H        0.447341046     -2.453293244      4.543108393
C       -0.883840308     -1.186668868      3.243821081
H       -0.657574171     -0.178266057      3.561044321
C       -1.809529011     -1.552883867      2.225399357
H       -2.416914424     -0.878127311      1.644422006
C       -1.789719261     -2.970185114      2.092739383
H       -2.370977077     -3.543099391      1.385134150
C       -0.861652964     -3.490855309      3.057843325
H       -0.609823862     -4.532729111      3.199909424
O        1.180742083     -4.431394314      0.139825034
C        0.773841292     -3.530301240      0.742825155
C       -6.126973471      3.598459269     -2.032956113
H       -6.655078607      2.754763935     -2.488227409
H       -6.793956414      4.468484347     -2.054711119
H       -5.247995244      3.819555345     -2.647580141
C       -5.021316348      4.525851394      0.007754034
H       -4.724417219      4.366485432      1.050494099
H       -4.130526355      4.802762440     -0.566660990
H       -5.714154362      5.373893391     -0.017869787
C       -6.973187689      2.985972058      0.258343804
H       -7.646928754      3.850975244      0.245396953
H       -7.520590332      2.124215375     -0.136283250
H       -6.705427706      2.770476266      1.298303042
C       -6.536440243     -1.446890193     -2.257214022
H       -7.189655581     -1.209312892     -1.409674215
H       -6.653615432     -0.665683812     -3.016778112
H       -6.882298322     -2.390561927     -2.692734307
C       -4.240151243     -1.973389276     -3.073366210
H       -4.304126127     -1.175971021     -3.822171068
H       -3.191771207     -2.127861407     -2.812224117
H       -4.633085459     -2.894924996     -3.519745212
C       -5.003875195     -2.760996055     -0.797512978
H       -3.971083133     -2.950810347     -0.500269883
H       -5.591871554     -2.517959233      0.094968266
H       -5.417432507     -3.673983446     -1.242494951
C        4.969808351     -2.702741049     -0.786303945
H        5.545802441     -2.446890199      0.110060930
H        3.938826076     -2.907069085     -0.494276951
H        5.398694341     -3.612904221     -1.222447071
C        6.505992442     -1.382335860     -2.239244221
H        6.864577763     -2.323880301     -2.668774219
H        6.624612285     -0.601433227     -2.999264991
H        7.148060662     -1.137998849     -1.385126212
C        4.224346306     -1.936071167     -3.077176286
H        3.176174237     -2.107230373     -2.826643139
H        4.283912085     -1.140381205     -3.828497382
H        4.636053085     -2.852968119     -3.515787495
C        6.062331295      3.659203526     -1.990660034
H        6.728041566      4.530355222     -1.999602071
H        6.595613372      2.820244328     -2.448562928
H        5.188030465      3.884194346     -2.610540380
C        4.937931243      4.568537477      0.048552013
H        4.050270275      4.846779404     -0.530076850
H        4.634544401      4.400585085      1.087986836
H        5.628446169      5.418696182      0.033753042
C        6.891334553      3.030590167      0.303313816
H        7.445192628      2.174366032     -0.094169208
H        7.561952413      3.898061436      0.303422826
H        6.615212510      2.804737317      1.338724246
83
Scan-3d-3d'-CBiC-113.953
Bi       0.000008000     -0.816583000     -1.882484000
O        1.768925000     -1.713543000     -0.846018000
O       -1.768882000     -1.713478000     -0.845898000
N        1.331386000      0.880694000     -1.251484000
N       -1.331092000      0.880751000     -1.251100000
C        2.579065000     -0.854035000     -0.206605000
C        3.568273000     -1.307151000      0.696183000
C        4.382192000     -0.355096000      1.322174000
H        5.165178000     -0.697593000      1.991053000
C        4.218462000      1.022501000      1.130374000
C        3.218472000      1.459137000      0.260519000
H        3.038568000      2.517224000      0.130979000
C        2.400066000      0.547683000     -0.426880000
C        5.126538000      2.002145000      1.885567000
C        4.948068000      1.805544000      3.407482000
H        3.910097000      2.000284000      3.697776000
H        5.601635000      2.489906000      3.965665000
H        5.192512000      0.780015000      3.702344000
C        4.810008000      3.469124000      1.552581000
H        4.945241000      3.673929000      0.484732000
H        5.484909000      4.127756000      2.113352000
H        3.780687000      3.728719000      1.821834000
C        6.602018000      1.734189000      1.515044000
H        6.889833000      0.707254000      1.761868000
H        7.267667000      2.418297000      2.059111000
H        6.757957000      1.878115000      0.440201000
C        3.726060000     -2.807608000      0.979740000
C        4.058062000     -3.565928000     -0.325183000
H        3.270091000     -3.416142000     -1.065593000
H        4.158260000     -4.640736000     -0.120542000
H        5.005934000     -3.205319000     -0.742604000
C        4.857054000     -3.093224000      1.983060000
H        5.829462000     -2.754392000      1.606505000
H        4.919075000     -4.175053000      2.153474000
H        4.672912000     -2.609526000      2.949178000
C        2.414516000     -3.361299000      1.583161000
H        2.195877000     -2.862862000      2.534536000
H        2.512734000     -4.438883000      1.773006000
H        1.577154000     -3.195552000      0.902995000
C        0.720389000      2.126981000     -1.348670000
C        1.394383000      3.344765000     -1.523294000
H        2.477305000      3.342896000     -1.585018000
C        0.697003000      4.546444000     -1.670917000
H        1.248645000      5.473351000     -1.809208000
C       -0.696653000      4.546472000     -1.670752000
H       -1.248283000      5.473405000     -1.808929000
C       -1.394075000      3.344843000     -1.522953000
H       -2.477008000      3.343062000     -1.584442000
C       -0.720110000      2.127009000     -1.348482000
C       -2.399895000      0.547778000     -0.426659000
C       -2.579002000     -0.853949000     -0.206496000
C       -3.568328000     -1.307067000      0.696161000
C       -4.382257000     -0.355006000      1.322131000
H       -5.165355000     -0.697500000      1.990880000
C       -4.218424000      1.022593000      1.130446000
C       -3.218320000      1.459231000      0.260723000
H       -3.038333000      2.517316000      0.131300000
C       -5.126628000      2.002231000      1.885491000
C       -6.602024000      1.734295000      1.514588000
H       -6.757685000      1.878253000      0.439710000
H       -7.267817000      2.418381000      2.058508000
H       -6.889876000      0.707343000      1.761305000
C       -4.948546000      1.805590000      3.407440000
H       -5.193115000      0.780076000      3.702247000
H       -5.602220000      2.489976000      3.965464000
H       -3.910639000      2.000279000      3.698004000
C       -4.809991000      3.469217000      1.552635000
H       -3.780673000      3.728728000      1.821986000
H       -5.484901000      4.127846000      2.113399000
H       -4.945131000      3.674116000      0.484794000
C       -3.726225000     -2.807541000      0.979567000
C       -2.414767000     -3.361362000      1.583049000
H       -2.513052000     -4.438965000      1.772747000
H       -2.196205000     -2.863055000      2.534510000
H       -1.577326000     -3.195561000      0.902993000
C       -4.857326000     -3.093220000      1.982750000
H       -5.829685000     -2.754296000      1.606150000
H       -4.673246000     -2.609650000      2.948944000
H       -4.919418000     -4.175067000      2.153026000
C       -4.058130000     -3.565706000     -0.325472000
H       -4.158396000     -4.640532000     -0.120960000
H       -3.270074000     -3.415872000     -1.065783000
H       -5.005942000     -3.205006000     -0.742949000
83
Scan-3d-3d'-CBiC-116.453
Bi       0.000009000     -0.858092000     -1.819420000
O        1.811963000     -1.728536000     -0.813757000
O       -1.812066000     -1.728471000     -0.813877000
N        1.329558000      0.854682000     -1.220526000
N       -1.329478000      0.854717000     -1.220417000
C        2.622332000     -0.857271000     -0.195147000
C        3.636560000     -1.291874000      0.690010000
C        4.450571000     -0.325919000      1.293023000
H        5.252934000     -0.654061000      1.945954000
C        4.263839000      1.048728000      1.098210000
C        3.240267000      1.467411000      0.247715000
H        3.042446000      2.522295000      0.118930000
C        2.420698000      0.541299000     -0.419273000
C        5.175140000      2.044055000      1.828508000
C        5.037780000      1.849518000      3.354881000
H        4.004669000      2.029897000      3.670696000
H        5.694923000      2.545242000      3.894453000
H        5.304805000      0.828735000      3.646573000
C        4.828644000      3.505139000      1.499583000
H        4.935033000      3.709086000      0.428333000
H        5.506829000      4.175396000      2.042302000
H        3.802278000      3.750019000      1.792877000
C        6.644782000      1.796611000      1.421827000
H        6.953602000      0.774689000      1.664095000
H        7.313802000      2.491981000      1.947152000
H        6.771623000      1.939455000      0.343028000
C        3.821821000     -2.788606000      0.976024000
C        4.136778000     -3.547496000     -0.332822000
H        3.331392000     -3.411299000     -1.056954000
H        4.256132000     -4.620006000     -0.126392000
H        5.070614000     -3.175558000     -0.771380000
C        4.977656000     -3.054207000      1.956239000
H        5.937032000     -2.703603000      1.557691000
H        5.058384000     -4.134344000      2.129569000
H        4.807451000     -2.569022000      2.924192000
C        2.531269000     -3.358164000      1.609076000
H        2.325962000     -2.859059000      2.563092000
H        2.648526000     -4.433536000      1.800630000
H        1.677709000     -3.206537000      0.945845000
C        0.720464000      2.098576000     -1.340992000
C        1.394301000      3.312847000     -1.541638000
H        2.476958000      3.309679000     -1.605855000
C        0.696996000      4.510675000     -1.715329000
H        1.248619000      5.434228000     -1.874504000
C       -0.696893000      4.510692000     -1.715207000
H       -1.248521000      5.434261000     -1.874274000
C       -1.394208000      3.312887000     -1.541409000
H       -2.476877000      3.309762000     -1.605437000
C       -0.720374000      2.098586000     -1.340906000
C       -2.420657000      0.541362000     -0.419238000
C       -2.622386000     -0.857216000     -0.195200000
C       -3.636639000     -1.291805000      0.689928000
C       -4.450604000     -0.325831000      1.292982000
H       -5.252995000     -0.653959000      1.945884000
C       -4.263787000      1.048815000      1.098248000
C       -3.240183000      1.467486000      0.247782000
H       -3.042307000      2.522369000      0.119042000
C       -5.175040000      2.044153000      1.828595000
C       -6.644711000      1.796689000      1.422048000
H       -6.771662000      1.939562000      0.343266000
H       -7.313696000      2.492028000      1.947459000
H       -6.953489000      0.774754000      1.664315000
C       -5.037547000      1.849639000      3.354963000
H       -5.304531000      0.828855000      3.646687000
H       -5.694654000      2.545361000      3.894582000
H       -4.004410000      2.030038000      3.670682000
C       -4.828590000      3.505238000      1.499624000
H       -3.802207000      3.750139000      1.792838000
H       -5.506746000      4.175490000      2.042387000
H       -4.935064000      3.709170000      0.428379000
C       -3.821989000     -2.788544000      0.975854000
C       -2.531472000     -3.358210000      1.608877000
H       -2.648786000     -4.433590000      1.800353000
H       -2.326150000     -2.859184000      2.562931000
H       -1.677897000     -3.206577000      0.945667000
C       -4.977848000     -3.054139000      1.956044000
H       -5.937190000     -2.703395000      1.557539000
H       -4.807591000     -2.569082000      2.924052000
H       -5.058683000     -4.134288000      2.129253000
C       -4.136973000     -3.547332000     -0.333043000
H       -4.256392000     -4.619849000     -0.126685000
H       -3.331568000     -3.411137000     -1.057156000
H       -5.070780000     -3.175310000     -0.771591000
83
Scan-3d-3d'-CBiC-118.953
Bi      -0.000010000     -0.907910000     -1.754759000
O        1.859227000     -1.746295000     -0.782213000
O       -1.859512000     -1.746254000     -0.782603000
N        1.327774000      0.822807000     -1.194853000
N       -1.328049000      0.822816000     -1.195251000
C        2.665745000     -0.861417000     -0.183554000
C        3.703656000     -1.273193000      0.686458000
C        4.512482000     -0.290317000      1.267359000
H        5.332769000     -0.600599000      1.906649000
C        4.299445000      1.080337000      1.067770000
C        3.254613000      1.476830000      0.233297000
H        3.036166000      2.527471000      0.103385000
C        2.439042000      0.532819000     -0.414107000
C        5.207641000      2.094676000      1.775269000
C        5.107008000      1.903555000      3.304892000
H        4.077893000      2.066317000      3.642586000
H        5.762840000      2.613328000      3.827433000
H        5.399105000      0.889088000      3.594512000
C        4.827489000      3.547955000      1.449049000
H        4.907969000      3.750348000      0.375272000
H        5.504130000      4.232483000      1.975619000
H        3.802978000      3.774782000      1.762663000
C        6.672393000      1.872109000      1.337479000
H        7.004494000      0.856625000      1.576082000
H        7.340163000      2.581059000      1.845949000
H        6.773143000      2.013441000      0.255746000
C        3.920681000     -2.764772000      0.976148000
C        4.224103000     -3.524314000     -0.335082000
H        3.403073000     -3.404897000     -1.044494000
H        4.365506000     -4.593690000     -0.126314000
H        5.143152000     -3.138671000     -0.792602000
C        5.099171000     -3.005287000      1.935612000
H        6.044585000     -2.640041000      1.517360000
H        5.202083000     -4.082972000      2.112425000
H        4.938788000     -2.518309000      2.904368000
C        2.652427000     -3.353762000      1.635655000
H        2.455727000     -2.853350000      2.590827000
H        2.792261000     -4.425885000      1.830249000
H        1.784703000     -3.220538000      0.986980000
C        0.720390000      2.063048000     -1.344103000
C        1.394251000      3.272211000     -1.575929000
H        2.476709000      3.267107000     -1.641971000
C        0.697083000      4.464580000     -1.781276000
H        1.248651000      5.383490000     -1.965476000
C       -0.697161000      4.464587000     -1.781462000
H       -1.248675000      5.383505000     -1.965783000
C       -1.394376000      3.272211000     -1.576302000
H       -2.476819000      3.267084000     -1.642614000
C       -0.720578000      2.063052000     -1.344302000
C       -2.439228000      0.532843000     -0.414371000
C       -2.665936000     -0.861403000     -0.183807000
C       -3.703709000     -1.273161000      0.686366000
C       -4.512468000     -0.290283000      1.267358000
H       -5.332646000     -0.600563000      1.906789000
C       -4.299459000      1.080368000      1.067723000
C       -3.254715000      1.476856000      0.233135000
H       -3.036307000      2.527498000      0.103166000
C       -5.207414000      2.094716000      1.775529000
C       -6.672380000      1.872032000      1.338569000
H       -6.773764000      2.013292000      0.256884000
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83
Scan-3d-3d'-CBiC-121.453
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83
Scan-3d-3d'-CBiC-123.953
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83
Scan-3d-3d'-CBiC-126.453
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83
Scan-3d-3d'-CBiC-128.953
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83
Scan-3d-3d'-CBiC-131.453
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83
Scan-3d-3d'-CBiC-133.953
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83
Scan-3d-3d'-CBiC-136.453
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83
Scan-3d-3d'-CBiC-138.953
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83
Scan-3d-3d'-CBiC-141.453
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83
Scan-3d-3d'-CBiC-143.953
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83
Scan-3d-3d'-CBiC-146.453
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83
Scan-3d-3d'-CBiC-148.953
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H       -3.940539000     -2.844017000      2.569756000
H       -2.909111000     -3.319358000      1.200623000
C       -6.288630000     -2.609305000      1.194250000
H       -7.011324000     -2.103880000      0.542719000
H       -6.339219000     -2.149684000      2.188268000
H       -6.596953000     -3.657457000      1.291646000
C       -4.888292000     -3.275102000     -0.754282000
H       -5.230034000     -4.311663000     -0.628655000
H       -3.891015000     -3.278275000     -1.198422000
H       -5.577791000     -2.766215000     -1.438530000
83
Scan-3d-3d'-CBiC-151.453
Bi      -0.000010000     -1.261441000     -0.798892000
O        2.271611000     -1.858363000     -0.430331000
O       -2.271608000     -1.858479000     -0.430291000
N        1.325954000      0.597550000     -0.721604000
N       -1.325825000      0.597514000     -0.721379000
C        3.088253000     -0.882765000     -0.110517000
C        4.399872000     -1.114053000      0.404389000
C        5.176252000     -0.016360000      0.765614000
H        6.178965000     -0.188489000      1.145173000
C        4.712036000      1.310316000      0.687984000
C        3.438565000      1.534713000      0.177144000
H        3.031632000      2.536753000      0.160801000
C        2.628077000      0.469699000     -0.263148000
C        5.612188000      2.450720000      1.178082000
C        5.955085000      2.239985000      2.669688000
H        5.042007000      2.239609000      3.274716000
H        6.613824000      3.040898000      3.031932000
H        6.462106000      1.282364000      2.825746000
C        4.944304000      3.827017000      1.029764000
H        4.700389000      4.042883000     -0.016223000
H        5.626478000      4.607948000      1.387810000
H        4.020412000      3.889643000      1.614709000
C        6.922689000      2.462447000      0.359630000
H        7.454664000      1.510196000      0.453177000
H        7.588583000      3.263552000      0.708168000
H        6.708148000      2.625189000     -0.702247000
C        4.915240000     -2.550221000      0.556263000
C        4.900106000     -3.262674000     -0.815389000
H        3.889753000     -3.268651000     -1.228922000
H        5.250482000     -4.298092000     -0.705109000
H        5.566075000     -2.747228000     -1.517781000
C        6.355978000     -2.598740000      1.092695000
H        7.055666000     -2.085568000      0.422361000
H        6.672856000     -3.645670000      1.174607000
H        6.434584000     -2.144606000      2.087432000
C        4.015861000     -3.322603000      1.548481000
H        4.051434000     -2.851346000      2.537848000
H        4.367446000     -4.358790000      1.647091000
H        2.982032000     -3.326805000      1.198132000
C        0.721582000      1.766718000     -1.119751000
C        1.395016000      2.893480000     -1.638614000
H        2.474865000      2.863483000     -1.722251000
C        0.700416000      3.994110000     -2.121810000
H        1.250090000      4.836570000     -2.534758000
C       -0.700658000      3.994079000     -2.121703000
H       -1.250433000      4.836503000     -2.534590000
C       -1.395133000      2.893422000     -1.638389000
H       -2.474997000      2.863377000     -1.721846000
C       -0.721562000      1.766708000     -1.119613000
C       -2.627992000      0.469620000     -0.262959000
C       -3.088185000     -0.882812000     -0.110459000
C       -4.399869000     -1.114068000      0.404301000
C       -5.176221000     -0.016400000      0.765624000
H       -6.178965000     -0.188562000      1.145094000
C       -4.711954000      1.310278000      0.688186000
C       -3.438451000      1.534638000      0.177399000
H       -3.031437000      2.536642000      0.161158000
C       -5.612111000      2.450698000      1.178324000
C       -6.922380000      2.462795000      0.359489000
H       -6.707466000      2.625458000     -0.702323000
H       -7.588158000      3.264092000      0.707815000
H       -7.454628000      1.510689000      0.452901000
C       -5.955477000      2.239756000      2.669785000
H       -6.462908000      1.282302000      2.825499000
H       -6.614000000      3.040836000      3.032058000
H       -5.042559000      2.238884000      3.275057000
C       -4.944062000      3.826954000      1.030521000
H       -4.020305000      3.889317000      1.615708000
H       -5.626231000      4.607877000      1.388605000
H       -4.699876000      4.043067000     -0.015348000
C       -4.915293000     -2.550200000      0.555965000
C       -4.016014000     -3.322724000      1.548158000
H       -4.367492000     -4.358980000      1.646419000
H       -4.051848000     -2.851734000      2.537642000
H       -2.982107000     -3.326687000      1.198033000
C       -6.356089000     -2.598643000      1.092274000
H       -7.055677000     -2.085317000      0.421953000
H       -6.434746000     -2.144638000      2.087069000
H       -6.673061000     -3.645555000      1.174008000
C       -4.900023000     -3.262451000     -0.815794000
H       -5.250247000     -4.297934000     -0.705668000
H       -3.889663000     -3.268220000     -1.229326000
H       -5.566062000     -2.747001000     -1.518115000
83
System TS-3d-3d'
Bi       0.000000000     -0.884925000     -1.784087000
O        1.837380000     -1.738204000     -0.795933000
O       -1.837383000     -1.738202000     -0.795936000
N        1.328608000      0.837532000     -1.206121000
N       -1.328608000      0.837533000     -1.206122000
C        2.646041000     -0.859525000     -0.188470000
C        3.673576000     -1.281839000      0.688056000
C        4.485163000     -0.306727000      1.278763000
H        5.297631000     -0.625280000      1.923916000
C        4.284124000      1.065815000      1.081447000
C        3.248628000      1.472544000      0.239990000
H        3.039626000      2.525177000      0.110590000
C        2.430868000      0.536756000     -0.416123000
C        5.194288000      2.071405000      1.798917000
C        5.077844000      1.878500000      3.327207000
H        4.047026000      2.049332000      3.655585000
H        5.734743000      2.581777000      3.857164000
H        5.358627000      0.861049000      3.617575000
C        4.829355000      3.528379000      1.471744000
H        4.921120000      3.731686000      0.399034000
H        5.507072000      4.206312000      2.005426000
H        3.804064000      3.763414000      1.776633000
C        6.661137000      1.837449000      1.374401000
H        6.982681000      0.818909000      1.614404000
H        7.329940000      2.540075000      1.890253000
H        6.773162000      1.979660000      0.293886000
C        3.876310000     -2.775871000      0.975879000
C        4.184434000     -3.534905000     -0.334538000
H        3.370168000     -3.407704000     -1.050347000
H        4.315867000     -4.605789000     -0.126993000
H        5.110111000     -3.155408000     -0.783773000
C        5.045019000     -3.027972000      1.944302000
H        5.996700000     -2.669384000      1.534582000
H        5.137840000     -4.106845000      2.119456000
H        4.880653000     -2.541902000      2.912837000
C        2.598100000     -3.356196000      1.623847000
H        2.397853000     -2.856497000      2.578641000
H        2.727767000     -4.429866000      1.816940000
H        1.736507000     -3.214513000      0.968845000
C        0.720450000      2.079562000     -1.342006000
C        1.394285000      3.291198000     -1.559457000
H        2.476830000      3.287016000     -1.624696000
C        0.697038000      4.486193000     -1.750162000
H        1.248630000      5.407335000     -1.922802000
C       -0.697037000      4.486193000     -1.750163000
H       -1.248628000      5.407336000     -1.922804000
C       -1.394284000      3.291198000     -1.559459000
H       -2.476829000      3.287016000     -1.624699000
C       -0.720450000      2.079563000     -1.342007000
C       -2.430868000      0.536757000     -0.416124000
C       -2.646043000     -0.859523000     -0.188472000
C       -3.673578000     -1.281837000      0.688054000
C       -4.485163000     -0.306724000      1.278763000
H       -5.297631000     -0.625276000      1.923916000
C       -4.284123000      1.065818000      1.081448000
C       -3.248626000      1.472546000      0.239990000
H       -3.039622000      2.525178000      0.110592000
C       -5.194283000      2.071408000      1.798921000
C       -6.661134000      1.837453000      1.374412000
H       -6.773163000      1.979664000      0.293897000
H       -7.329933000      2.540080000      1.890267000
H       -6.982677000      0.818914000      1.614417000
C       -5.077832000      1.878503000      3.327211000
H       -5.358614000      0.861052000      3.617580000
H       -5.734728000      2.581781000      3.857171000
H       -4.047013000      2.049335000      3.655584000
C       -4.829350000      3.528382000      1.471747000
H       -3.804057000      3.763417000      1.776632000
H       -5.507064000      4.206316000      2.005431000
H       -4.921119000      3.731689000      0.399037000
C       -3.876315000     -2.775869000      0.975875000
C       -2.598105000     -3.356197000      1.623842000
H       -2.727774000     -4.429867000      1.816934000
H       -2.397857000     -2.856499000      2.578637000
H       -1.736512000     -3.214515000      0.968840000
C       -5.045023000     -3.027970000      1.944298000
H       -5.996704000     -2.669379000      1.534579000
H       -4.880657000     -2.541901000      2.912833000
H       -5.137847000     -4.106842000      2.119451000
C       -4.184441000     -3.534901000     -0.334542000
H       -4.315875000     -4.605785000     -0.126999000
H       -3.370174000     -3.407701000     -1.050351000
H       -5.110116000     -3.155402000     -0.783777000
