199
[Ru(OMe)3]2+ tBu
 Ru       -0.121612591073      0.187455261900     -0.150923924403
 C        -2.301839118513      0.372790643247      1.988663517456
 C        -2.247551635436      2.091862501545      0.428324633662
 C        -3.391908858209      0.956567261972      2.640295993226
 H        -1.864789722462     -0.563151796744      2.351277830714
 C        -3.925498526852      2.137514432174      2.163097324691
 H        -3.808945604348      0.470883524487      3.524557143235
 H        -4.767870512406      2.597273133487      2.680772008954
 C        -1.554263126467     -2.269770947691     -0.738023158959
 C        -2.172840881219     -0.647829426220     -2.275379090633
 C        -3.046090342774     -1.536907668737     -2.916152891538
 H        -2.058481139457      0.379770365785     -2.635999978565
 C        -3.171304558322     -2.828241906100     -2.444463102008
 H        -3.615625544264     -1.191339124331     -3.781265675456
 H        -3.842653360219     -3.549326727161     -2.918224924581
 C         2.606247579229      0.980397426402      0.451755255833
 C         1.172667509664      1.974439050276      1.979150244822
 C         3.733747865589      1.560892065324      1.065573947298
 C         2.244960374327      2.587558443868      2.640710468114
 H         0.144468363026      2.120144539352      2.326387390374
 C         3.532953292375      2.382125339260      2.187756996182
 H         2.042757338135      3.218986858034      3.508238778159
 H         4.393778769008      2.841879253133      2.680458358987
 C         1.617142744687     -1.131525626162     -2.297749959481
 C         2.737391627219      0.131095812825     -0.702572553465
 C         2.818771541496     -1.442582521729     -2.940658021198
 H         0.661843648218     -1.508044863496     -2.677400006874
 C         4.001253588350     -0.156281279720     -1.281065636119
 C         4.011007061400     -0.958337893884     -2.439574127690
 H         2.800189671847     -2.066300553307     -3.836416653047
 H         4.946282902658     -1.193848105526     -2.948705135534
 C         0.158454418609      2.411741917587     -2.246055585345
 C        -0.199985474218      3.607497601319     -2.882935689749
 H         1.006776120054      1.820021242724     -2.605535090542
 C        -1.276478112505      4.333636248293     -2.414184063623
 H         0.380474361004      3.945514863556     -3.743764867967
 H        -1.586145452777      5.269640168936     -2.886545131602
 C         0.784070677399     -1.827544898729      1.971050168721
 C        -0.747729316510     -2.602466460764      0.406758309472
 C         0.794218522160     -3.065093399900      2.620907475213
 H         1.394554745102     -0.995886329312      2.337642414925
 C         0.014318024241     -4.098911853384      2.141561758172
 H         1.418777828606     -3.198954817571      3.506208205265
 H         0.013874973090     -5.058771419955      2.658954067430
 N         1.576333211555     -0.361196029071     -1.213190475803
 N         1.344439561080      1.189387163604      0.918067333137
 N         0.029114189760     -1.599503184191      0.898844280485
 N        -1.445527196154     -1.000106120406     -1.217723718067
 N        -1.741620230139      0.927181072202      0.916508343650
 N        -0.504820365197      1.937139688656     -1.194016866625
 C        -1.567038634805      2.641286631641     -0.714093216061
 C         5.132325034647      0.427348302347     -0.621828453103
 C         5.010169936919      1.255645636055      0.494833733521
 N         6.485198095139      0.349600703160     -0.866594186801
 C         7.094471231882      1.138915312229      0.081330385168
 N         6.230287595745      1.684334545546      0.915077846148
 C         8.547792525182      1.341262516465      0.165958204956
 C         9.167508123466      1.139347602760      1.406445295499
 C         9.306179978473      1.744329207945     -0.944317558841
 C        10.544146319872      1.273641438855      1.549820960162
 H         8.532048206899      0.855474075130      2.249311018601
 C        10.712317260977      1.840361062397     -0.853107748576
 C        11.281475562585      1.599424435063      0.400539947625
 H        12.366820422054      1.677271665135      0.499703299097
 C        11.578830314845      2.160209272985     -2.077371329559
 C        11.266249479127      1.057152694601      2.879024557730
 C         7.139659991598     -0.506878767536     -1.834210895176
 H         6.746269012087     -1.530641308949     -1.750756058035
 H         6.993565392737     -0.134791829526     -2.859650627814
 H         8.215663876500     -0.538212943809     -1.622382093328
 C        -0.780479409579     -3.893818623560      0.995926870467
 C        -2.412362225650     -3.218305245548     -1.328353081006
 C        -3.363781273569      2.740168608194      1.019660272540
 C        -1.986208610995      3.850841624569     -1.302209173189
 C        -3.780658512492      3.957221158656      0.387720095855
 C        -3.120764344502      4.497308010378     -0.717283609853
 N        -4.813083370716      4.828984069261      0.652066027070
 N        -3.707569063871      5.658784297537     -1.111490497097
 C        -5.876311292961      4.639588347401      1.617207318577
 H        -6.683737283058      5.354272399821      1.414542124251
 H        -6.287509001785      3.624202764215      1.520169561727
 H        -5.516038129109      4.796899151447      2.645195669807
 C        -4.708864168647      5.842198736223     -0.272820206205
 C        -5.617050122456      6.996475584270     -0.327327142195
 C        -5.880516185590      7.785320714003      0.803429330472
 C        -6.205871211512      7.312715100252     -1.559012955818
 C        -6.826049435993      8.832508439389      0.740516055246
 C        -7.103044950508      8.369025938922     -1.674122371760
 H        -5.947303535321      6.688897870647     -2.418588103113
 C        -7.405094750293      9.086510443783     -0.505820941554
 H        -8.131686425582      9.899023817136     -0.583250588452
 O        -5.238335900028      7.521084701593      1.978497103046
 C        -7.771363456907      8.751329769656     -2.994157182044
 C        -7.222789662506      9.632504985998      1.987234206998
 O         8.681135632876      2.016511628011     -2.127021054607
 C        -1.645311225751     -4.844399034805      0.361296934173
 C        -2.436574589447     -4.523510822782     -0.742569854759
 N        -3.174991555562     -5.594987935467     -1.136824014777
 C        -2.854016502562     -6.562797976960     -0.300155097366
 C        -3.432059211629     -7.912881851977     -0.356103406971
 C        -3.443242924359     -8.571772068102     -1.592725196189
 C        -3.981386172215     -8.531825357113      0.777925180686
 C        -3.940734094143     -9.864992971946     -1.710409459564
 H        -3.030961157243     -8.038612879817     -2.453229133612
 C        -4.445127705650     -9.864193690233      0.712209428831
 C        -4.408047105335    -10.483586780149     -0.540166753338
 H        -4.772222645931    -11.510530585665     -0.621501118661
 N        -1.913254484145     -6.169461324129      0.623678947699
 C        -1.227047903926     -7.017433609712      1.576787365192
 H        -1.524779290558     -6.781022207367      2.609570390707
 H        -1.475664925690     -8.066639495292      1.373776775488
 H        -0.139458278228     -6.895961003393      1.466294426012
 O        -4.038565787307     -7.848258718702      1.958341675324
 C        -3.973529308675    -10.626265930061     -3.034877924192
 C        -4.930420123775    -10.610570742264      1.961103137307
 C        -3.783221748597    -10.692210242449      2.974837282188
 H        -3.430769634379     -9.695434826475      3.280320065812
 H        -4.115430387598    -11.228733221616      3.880900900440
 H        -2.927386153380    -11.247547631843      2.552602659933
 C        -6.139244758623     -9.910075880436      2.591384444161
 H        -6.547585610587    -10.533822902249      3.405469528006
 H        -5.884173949907     -8.933239115912      3.025392823262
 H        -6.944702639690     -9.762858169644      1.850528099439
 C        -5.356721247831    -12.040558399812      1.634957627497
 H        -6.213271715277    -12.073545229361      0.940322990556
 H        -4.536172458589    -12.634689159828      1.199067640212
 H        -5.668168077361    -12.546236567611      2.563946186062
 C        -3.121706198432    -11.893004144200     -2.917067126238
 H        -3.494266103239    -12.574375052526     -2.134481357285
 H        -3.129354140681    -12.449055740766     -3.870728181963
 H        -2.072724745140    -11.644934969538     -2.678990186490
 C        -3.429222787670     -9.789015771803     -4.187249075727
 H        -4.014346960845     -8.866314137282     -4.340719098444
 H        -2.374784784941     -9.504533415081     -4.031099460062
 H        -3.477814982975    -10.370100816856     -5.123402847912
 C        -5.418482215986    -11.012032630679     -3.362841804218
 H        -5.460172780690    -11.558273594259     -4.321272048621
 H        -5.860799942116    -11.663805179601     -2.591447989723
 H        -6.056770533075    -10.116290045397     -3.456156598821
 C        12.034324151746      2.327010450444      3.255332746276
 H        12.553124484600      2.187640680481      4.219720789577
 H        12.797965122286      2.590453011072      2.505124261173
 H        11.351144437265      3.187639767213      3.360420870318
 C        12.247656282308     -0.109808904071      2.740491451278
 H        13.014272335574      0.080926661356      1.971456634985
 H        12.772576574506     -0.283920330441      3.695977722329
 H        11.720549583002     -1.041173094180      2.469755042774
 C        10.294891862463      0.734655396778      4.009456764335
 H         9.567192050080      1.547511501422      4.174032598212
 H         9.733190182513     -0.196024512571      3.821383050184
 H        10.853458484815      0.596404472244      4.950366074388
 C        13.065314439598      2.184738933017     -1.727161946550
 H        13.309672794935      2.973492010711     -0.995459182357
 H        13.418553967058      1.220290705256     -1.325481876407
 H        13.648674047140      2.391718813906     -2.639617485143
 C        11.227041192486      3.534174423768     -2.658304061016
 H        10.220577917655      3.562603095160     -3.098608949703
 H        11.291601526921      4.320558177500     -1.885802616887
 H        11.942456375026      3.794547089229     -3.457639727217
 C        11.373795108032      1.072860045729     -3.138416250642
 H        11.678365490927      0.085191487956     -2.749950022903
 H        10.324799977783      1.007079273162     -3.464321531689
 H        11.993708070052      1.288228043723     -4.026393257729
 C        -7.309020932985      7.863490614651     -4.144542450530
 H        -6.220816986812      7.935824398092     -4.311729470129
 H        -7.560364231080      6.802518762413     -3.976529586304
 H        -7.807475147528      8.175648775422     -5.077548106412
 C        -7.423915470462     10.202112664910     -3.338858963899
 H        -7.891007052088     10.489321776593     -4.297004396698
 H        -7.780933226847     10.909917779790     -2.572696894939
 H        -6.332963616742     10.335418496444     -3.441472332544
 C        -9.289786304747      8.609289428154     -2.858150770143
 H        -9.701141782289      9.266989654733     -2.074727695024
 H        -9.785395616616      8.875873906220     -3.807933882935
 H        -9.570425477746      7.570808128816     -2.610456248506
 C        -8.279306177980     10.688387266783      1.669345975190
 H        -7.911966869766     11.446370653265      0.956727148776
 H        -9.203016269194     10.247783367966      1.258159324614
 H        -8.554288792332     11.216797738985      2.597228073376
 C        -7.821897238726      8.678758460129      3.027632153742
 H        -8.729387336189      8.189594109206      2.632155556647
 H        -7.109835865916      7.894598967617      3.326928408276
 H        -8.112600298903      9.239606705215      3.933245662987
 C        -6.012642279344     10.363386437387      2.579722537165
 H        -5.263773823297      9.673833150005      2.994307099354
 H        -5.520398533038     10.996342295688      1.820493484562
 H        -6.341421040491     11.024424110902      3.400418635802
 C         7.824210898998      3.141892660194     -2.149992784238
 H         6.859953717979      2.956941084006     -1.642162597893
 H         8.304038349493      4.019199224722     -1.680148731580
 H         7.616293956416      3.374484166402     -3.204538584810
 C        -3.839358943645      7.730311278370      2.001518244625
 H        -3.277932742004      6.930882195022      1.484338094569
 H        -3.572802870448      8.698789109915      1.541410309560
 H        -3.526301312766      7.741128802292      3.055704688479
 C        -4.909101945002     -6.734200273481      2.004135727247
 H        -4.517317240817     -5.861149945816      1.450764780979
 H        -5.904112728313     -6.987502739911      1.596137100238
 H        -5.021151553353     -6.448580049414      3.060153889079
199
[Ru(OMe)3]3+ tBu
 Ru       -0.206102461703      0.107653395287     -0.072221271054
 C        -2.532534290844      0.257551376385      1.913187026169
 C        -2.338464295030      2.047904386567      0.435041994877
 C        -3.645659266468      0.846203364271      2.520323139244
 H        -2.142135451190     -0.704130662525      2.258712110962
 C        -4.114765851533      2.061111472528      2.063169868071
 H        -4.129998745132      0.335890805447      3.354344587274
 H        -4.978177596127      2.518426990094      2.547659175254
 C        -1.649454000134     -2.354566612439     -0.652958973433
 C        -2.305650888728     -0.700847852935     -2.153174854956
 C        -3.179809838945     -1.588159619505     -2.794935323244
 H        -2.202692400683      0.333967398147     -2.494478297832
 C        -3.286860475305     -2.887261523841     -2.341432960229
 H        -3.764371635781     -1.233548474007     -3.645604938803
 H        -3.961073603409     -3.603276714435     -2.818724662158
 C         2.532484729908      0.925416039046      0.513673085138
 C         1.076830671589      1.987250547293      1.986548268135
 C         3.651445368123      1.549478239351      1.095091355048
 C         2.144087308039      2.636583834401      2.620991687840
 H         0.044445411276      2.140430083497      2.316629583116
 C         3.433023192310      2.422354716267      2.175981532579
 H         1.936009329897      3.305729288883      3.457628208200
 H         4.286710702252      2.917815230702      2.645918208412
 C         1.549017837110     -1.341828578674     -2.114178370219
 C         2.669579513555      0.022242991133     -0.592474412632
 C         2.752766136784     -1.671788033858     -2.743402702922
 H         0.596603637548     -1.746727717873     -2.469375069057
 C         3.932674727840     -0.281807431430     -1.159394096102
 C         3.939451569521     -1.146671839699     -2.273233461036
 H         2.738031150591     -2.341802868466     -3.604563397334
 H         4.873328125856     -1.400215754947     -2.775977641809
 C         0.232015134194      2.383658790310     -2.078385592880
 C        -0.056368263302      3.610181475818     -2.691044539810
 H         1.083650061435      1.778883339824     -2.405279333043
 C        -1.135940886913      4.352044640685     -2.256356082503
 H         0.582042479816      3.959285936638     -3.504450175111
 H        -1.386589264685      5.314030086441     -2.711219612168
 C         0.749055596975     -1.923848110969      2.005079257037
 C        -0.822358264822     -2.697267224246      0.467376589993
 C         0.779364385023     -3.169591250153      2.638779274838
 H         1.362311538299     -1.091111114612      2.362787696329
 C        -0.003657993098     -4.201576281250      2.162062113357
 H         1.423334878156     -3.309857381851      3.508428865181
 H         0.016878325398     -5.167514349632      2.667797893165
 N         1.516609459862     -0.513630877533     -1.074389326218
 N         1.271641616241      1.156471873729      0.967284069819
 N        -0.036909902330     -1.701399086013      0.956155306278
 N        -1.563281352752     -1.077534841617     -1.116330246089
 N        -1.900180394977      0.850136266598      0.905204858198
 N        -0.513078326020      1.903929828875     -1.087134119091
 C        -1.582594385204      2.616626462152     -0.641909614530
 C         5.057622710386      0.353495600771     -0.541989958787
 C         4.928774842850      1.237195211189      0.533033205848
 N         6.407426600075      0.293225260223     -0.798554923168
 C         7.008771201443      1.146742523039      0.097830511052
 N         6.141320344614      1.714389640131      0.914187394124
 C         8.455744426236      1.396175575468      0.147453920346
 C         9.097380997814      1.298892866199      1.389255046078
 C         9.184880629973      1.750137709643     -0.998750970453
 C        10.470151013708      1.489939004707      1.501500326291
 H         8.484382579223      1.050751773850      2.259536156365
 C        10.588190378908      1.895248928898     -0.937108072488
 C        11.181143439775      1.759772358645      0.321393533609
 H        12.264505023931      1.879789097259      0.398716601569
 C        11.427159120561      2.151762969163     -2.195028220162
 C        11.215574850440      1.394341976331      2.831877655581
 C         7.068618126915     -0.598888149844     -1.729926762700
 H         6.697532787080     -1.624498507732     -1.587454711386
 H         6.901273718435     -0.282735557990     -2.770655619415
 H         8.147257447679     -0.597436600696     -1.530663250799
 C        -0.829145728978     -3.995354638668      1.036934930605
 C        -2.509839497235     -3.297758772192     -1.243682271773
 C        -3.470354503742      2.701694477733      0.984351686362
 C        -1.929002407517      3.858458397864     -1.205459717732
 C        -3.813511145579      3.955642975209      0.383976623398
 C        -3.074025938897      4.518038468112     -0.659883972329
 N        -4.829475534408      4.850281020839      0.627340907624
 N        -3.599019607778      5.712038558272     -1.036027032307
 C        -5.949800615795      4.658916456552      1.525961211867
 H        -6.712516884118      5.420619656338      1.322996074391
 H        -6.398631260570      3.670043730005      1.351602996591
 H        -5.636214185289      4.745526591915      2.577258354812
 C        -4.640334497366      5.895904896103     -0.246634031005
 C        -5.503428418979      7.083322007936     -0.308426825473
 C        -5.813136444111      7.837027340947      0.834769316685
 C        -5.992917464885      7.470255557747     -1.563123295948
 C        -6.706619931067      8.927632939282      0.750979084454
 C        -6.836354948837      8.567717284178     -1.694451018788
 H        -5.701690152694      6.868912733447     -2.428153232165
 C        -7.186190055858      9.253679581213     -0.520826446661
 H        -7.870342764225     10.100345649913     -0.614377991495
 O        -5.265779214587      7.493797777889      2.037276926431
 C        -7.396209183975      9.029099272302     -3.039163383161
 C        -7.161644516467      9.697096467614      1.997453722275
 O         8.532450336677      1.927492907498     -2.184493511626
 C        -1.694932698739     -4.943871699794      0.404031716563
 C        -2.510401227926     -4.612491953802     -0.681448199923
 N        -3.238508207262     -5.685350265674     -1.084336687075
 C        -2.888689671019     -6.665061303661     -0.272678871766
 C        -3.439623383998     -8.024750929917     -0.350497199459
 C        -3.450627965993     -8.657279740592     -1.600698741467
 C        -3.957934223448     -8.679667965073      0.777834952641
 C        -3.916702662604     -9.960213445912     -1.738366091814
 H        -3.062937662245     -8.096874071708     -2.455336436446
 C        -4.388041600296    -10.021726239554      0.690649247860
 C        -4.351846724112    -10.614093937969     -0.574839878039
 H        -4.690969360348    -11.648144236691     -0.672198946418
 N        -1.938747272089     -6.275876507019      0.643888690094
 C        -1.222466164622     -7.131585424261      1.568641220726
 H        -1.510204340946     -6.922894841957      2.610041864182
 H        -1.453993123788     -8.180378858625      1.344976601391
 H        -0.139225983174     -6.986904622215      1.444444599104
 O        -4.016564851205     -8.019800145448      1.971425275451
 C        -3.949282947721    -10.694589737738     -3.077931908898
 C        -4.834865764249    -10.806505775097      1.930177851277
 C        -3.669992057392    -10.878776406091      2.924327309224
 H        -3.338374464964     -9.879531246478      3.244949556350
 H        -3.973914697212    -11.441928160019      3.824110088545
 H        -2.807013828536    -11.403110898120      2.477677142695
 C        -6.051492210390    -10.151759691601      2.593654815334
 H        -6.430019830167    -10.803469082474      3.400171003240
 H        -5.815352079581     -9.177941110812      3.044827223372
 H        -6.872301097386    -10.010562788748      1.868660194771
 C        -5.228544476126    -12.239963709463      1.579444293075
 H        -6.094035278552    -12.280636173958      0.896401869316
 H        -4.399307688071    -12.802633731298      1.119055654028
 H        -5.512739145117    -12.773351568108      2.501597363350
 C        -3.070928695820    -11.945969883653     -2.996527992180
 H        -3.421117812132    -12.651381600852     -2.225028505330
 H        -3.078422672932    -12.481553414505     -3.961787788428
 H        -2.024459572813    -11.681975641943     -2.764632635155
 C        -3.435615595490     -9.822649559438     -4.218543228933
 H        -4.042005022889     -8.909927380048     -4.347218836636
 H        -2.385805769923     -9.518780180535     -4.067618732737
 H        -3.482059959178    -10.385787972935     -5.165677586657
 C        -5.390075012560    -11.102868039089     -3.396807951590
 H        -5.432315930646    -11.630999809070     -4.365281534339
 H        -5.809704830400    -11.778387996207     -2.633186695780
 H        -6.047285052657    -10.218601306230     -3.464822464981
 C        11.938203689301      2.715974117413      3.106262015586
 H        12.476878997435      2.664016451444      4.068396979522
 H        12.678774160634      2.956938016215      2.325956140949
 H        11.222748842355      3.554554115140      3.164359373189
 C        12.238702099021      0.257535687364      2.762519574166
 H        12.987773380193      0.419358449053      1.969925718863
 H        12.781971876682      0.172928317146      3.719824869060
 H        11.743755526747     -0.709807644375      2.568095674607
 C        10.269687861546      1.117212600216      3.995438811020
 H         9.514119498207      1.912768170056      4.112230774250
 H         9.740613985180      0.155969698503      3.880144318824
 H        10.843546777035      1.066134473436      4.935875041123
 C        12.916826895779      2.245972803964     -1.871203153987
 H        13.147005537953      3.093309979317     -1.203174749832
 H        13.304899636814      1.324547622166     -1.405778912278
 H        13.480863333708      2.402290791542     -2.805603254865
 C        11.025543029333      3.467549008407     -2.870640672265
 H        10.015536084934      3.430780044313     -3.302113246351
 H        11.070498857618      4.310342879986     -2.158659910278
 H        11.725884820563      3.691233127271     -3.694029671159
 C        11.240726466638      0.982987056637     -3.169461929218
 H        11.582915213809      0.036768631286     -2.714859983567
 H        10.189434042161      0.860683826294     -3.471121526468
 H        11.839410649371      1.151184281228     -4.081814004417
 C        -6.902825645317      8.159101433983     -4.190212667819
 H        -5.803727533582      8.181334514231     -4.284171227089
 H        -7.216197263493      7.107154092594     -4.078483528038
 H        -7.322763917128      8.528363419856     -5.140788801357
 C        -6.955160193411     10.471119711658     -3.304548214424
 H        -7.345422275762     10.817074457939     -4.277525707447
 H        -7.323755095013     11.168185909460     -2.534073450836
 H        -5.854554248756     10.550198517537     -3.334526725053
 C        -8.925414070335      8.961258881433     -3.006758395717
 H        -9.354919031644      9.613868284331     -2.228925411018
 H        -9.342741569094      9.283653124019     -3.976586782823
 H        -9.272821239567      7.931179959233     -2.814959868991
 C        -8.127472305982     10.826155328903      1.642489555048
 H        -7.660985645726     11.586140890407      0.992775100548
 H        -9.039546250715     10.458574625413      1.143285261020
 H        -8.444945279782     11.335027627897      2.567640544468
 C        -7.900544755455      8.738316614846      2.937676275909
 H        -8.795261331111      8.319236252434      2.444922712517
 H        -7.261713287062      7.902875737277      3.260813632910
 H        -8.237545263190      9.277521060541      3.840337872503
 C        -5.971360279102     10.331884974872      2.725053099808
 H        -5.306863406339      9.585230694341      3.181613289164
 H        -5.373685773514     10.958190136278      2.039585682437
 H        -6.337276792275     10.984731547670      3.536413393242
 C         7.652768009427      3.032634524237     -2.265698473140
 H         6.706584923726      2.867997435717     -1.718085726833
 H         8.127108338962      3.950616822162     -1.874886279533
 H         7.411962004405      3.183055517331     -3.328079599894
 C        -3.867120483754      7.662099727787      2.168622068941
 H        -3.289865462397      6.895046882774      1.620274981966
 H        -3.549080477933      8.658148151550      1.812029368891
 H        -3.624778757135      7.574514912138      3.237664641085
 C        -4.917314084509     -6.931467668863      2.047034781205
 H        -4.566483903230     -6.045896448337      1.485892730950
 H        -5.915487025944     -7.211933757751      1.665534765774
 H        -5.007576000810     -6.653342020698      3.107008559828
190
[Ru(OH)3]2+ tBu
 Ru       -0.099085401630      0.067554405952     -0.043713551235
 C        -2.237459829164      0.220917010000      2.137226847830
 C        -2.208660939206      1.968577208326      0.608342790283
 C        -3.340713216715      0.773254147216      2.793796912549
 H        -1.787797794807     -0.715781831047      2.481630886980
 C        -3.884445498752      1.960276031590      2.344544090847
 H        -3.765571687358      0.254571294610      3.655246183703
 H        -4.757174030843      2.375100515461      2.849608954772
 C        -1.537398718961     -2.395560677248     -0.592013387693
 C        -2.183173819185     -0.783114181218     -2.127998411106
 C        -3.047722388822     -1.683425092553     -2.764413397324
 H        -2.083186844781      0.245100275016     -2.491009490309
 C        -3.151696919009     -2.977056884313     -2.293989796955
 H        -3.625573084871     -1.345803041534     -3.627041757048
 H        -3.813323808469     -3.705529451936     -2.770120543995
 C         2.642113846942      0.884370842789      0.460933741107
 C         1.259983999106      1.832129862761      2.063286376988
 C         3.788012453277      1.453891059972      1.049979915509
 C         2.352449828648      2.433331014594      2.702081763195
 H         0.244324421538      1.963024720151      2.450743505468
 C         3.624698820929      2.243498905240      2.200687655144
 H         2.178969277349      3.041081734777      3.592344894801
 H         4.498805031410      2.692327717400      2.679816904432
 C         1.579645930229     -1.282763038900     -2.215536000240
 C         2.739307734039      0.045312567070     -0.703638374363
 C         2.765493538423     -1.625402129742     -2.871076907467
 H         0.616302436522     -1.677740804884     -2.553652542398
 C         3.984833819062     -0.233617359962     -1.325686565864
 C         3.967568068593     -1.109057591138     -2.430338436169
 H         2.728070954965     -2.305078756285     -3.724507196350
 H         4.890692384246     -1.396528816150     -2.934219844994
 C         0.084115815723      2.272365255970     -2.165990629055
 C        -0.318339992091      3.449439145101     -2.810768167944
 H         0.921218284413      1.681663035646     -2.552414935840
 C        -1.384409216690      4.170187435851     -2.310906515120
 H         0.217819093120      3.776304183887     -3.703924782198
 H        -1.727627564508      5.088710092807     -2.794110018763
 C         0.910311131260     -1.959779990645      2.018059591502
 C        -0.705332149717     -2.723759662600      0.535126930959
 C         0.985823553852     -3.214028044329      2.630559191714
 H         1.532507927929     -1.128064212541      2.364097764549
 C         0.182611635535     -4.244848527595      2.185685623040
 H         1.685664047431     -3.365343578052      3.454549671623
 H         0.259197662509     -5.226591987145      2.653660719506
 N         1.567107140779     -0.475442061657     -1.157930427093
 N         1.397137490660      1.073364258097      0.978443158932
 N         0.093528422852     -1.722483547724      0.994692708711
 N        -1.444578262600     -1.126152419627     -1.075123117454
 N        -1.691427481785      0.798044653208      1.070070428665
 N        -0.526473097243      1.811302439954     -1.076595466832
 C        -1.573410294133      2.513369995795     -0.561947637819
 C         5.130128227834      0.388656355169     -0.727827857058
 C         5.040608735019      1.175005871303      0.418451600039
 N         6.471212153272      0.368075480502     -1.059264568313
 C         7.125640847856      1.090472612661     -0.088312214280
 N         6.275655337019      1.597354369910      0.795832583747
 C         8.568364670846      1.311740028636     -0.006616652533
 C         9.482319726628      0.376566199180     -0.524984622814
 C         9.048594320553      2.476168940220      0.641667189346
 C        10.850498593862      0.597327516496     -0.489118349116
 H         9.092896036007     -0.555979482775     -0.935004138144
 C        10.440646494858      2.744526852956      0.669776924463
 C        11.287871903965      1.798704354132      0.095243582366
 H        12.363798839771      1.989531529115      0.117006848342
 C        10.989384601923      4.018442043362      1.324124253921
 C        11.868116930075     -0.394496640261     -1.051004394669
 C         7.015618416832     -0.106391977090     -2.318999899408
 H         7.199133083753     -1.192204646305     -2.304939094779
 H         6.315272141743      0.136609763025     -3.129305344742
 H         7.957609220667      0.412805950852     -2.531741707880
 C        -0.711785590282     -4.017738423768      1.119903582871
 C        -2.384748863295     -3.355514749006     -1.179296703401
 C        -3.313090697586      2.608862722990      1.230576407609
 C        -2.035268894581      3.703563441378     -1.156670881695
 C        -3.738096019901      3.838028883961      0.626050643438
 C        -3.143485016716      4.350062840986     -0.524877802350
 N        -4.734692990058      4.734927904250      0.958877807890
 N        -3.764287467572      5.497737084422     -0.903302853450
 C        -5.449630757122      4.758960599640      2.222555751254
 H        -5.790863851791      5.779508542833      2.432855096351
 H        -6.319034395819      4.082863101665      2.215554215443
 H        -4.764810002544      4.465964969185      3.029551455098
 C        -4.727588716417      5.707247985889     -0.014901376889
 C        -5.630759685444      6.854087568828     -0.091443542464
 C        -5.186868167250      8.035005112011     -0.736100908813
 C        -6.934246325236      6.795170815096      0.433746797514
 C        -6.017130308811      9.184392542330     -0.751868048590
 C        -7.779123023701      7.894085714393      0.411740377475
 H        -7.286949271459      5.845648004615      0.837645905813
 C        -7.277942402052      9.072414590268     -0.168263485856
 H        -7.931064756044      9.948668556688     -0.177733680273
 O        -3.988322321488      8.088642724063     -1.331655040755
 H        -3.620012641680      7.173102777759     -1.380799236878
 C        -9.195632431134      7.866838957665      0.984158983618
 C        -5.549072516036     10.493012751365     -1.400849992376
 O         8.207280240830      3.336233479284      1.230364938484
 C        -1.615245256306     -4.961808976308      0.529857490821
 C        -2.396408312845     -4.654468414866     -0.581433584925
 N        -3.121033399528     -5.739425391213     -0.960673806421
 C        -2.806627246539     -6.708923217160     -0.110832331025
 C        -3.377624778219     -8.051226490462     -0.205846180439
 C        -2.673817987028     -9.179622706930      0.252085451595
 C        -4.650310928015     -8.214030661283     -0.806187146169
 C        -3.225357958480    -10.450808724546      0.204413551191
 H        -1.657078528243     -9.040756280828      0.621811940808
 C        -5.253267081609     -9.496780362594     -0.844749461013
 C        -4.520800429181    -10.564925820393     -0.329812335808
 H        -4.969271495289    -11.561211667277     -0.361149914131
 N        -1.911791984163     -6.275188261590      0.839881688839
 C        -1.545114439572     -6.946050803000      2.074608599348
 H        -1.597321346893     -6.228274026593      2.904838057969
 H        -2.263494112966     -7.746962733475      2.285304850953
 H        -0.532553396645     -7.375910213768      2.023386346873
 O        -5.301184764735     -7.171574082470     -1.339088788271
 C        -2.491995312630    -11.695799755693      0.701720906593
 C        -6.650197456441     -9.698134251984     -1.445277251207
 H        -4.679451244886     -6.405489457921     -1.390969011081
 H         7.311882687931      2.920695157106      1.274702455303
 C        -7.676802714523     -8.847427873398     -0.688551052269
 H        -7.451823800299     -7.772908396282     -0.744950888501
 H        -8.684028275526     -9.006577936664     -1.111771835600
 H        -7.713636531135     -9.136669600234      0.376385758527
 C        -6.643483420911     -9.324163982765     -2.932039805370
 H        -7.645379599886     -9.487613310994     -3.366420047739
 H        -6.369533875241     -8.272462610881     -3.096518944066
 H        -5.931381359034     -9.957283096067     -3.489759825767
 C        -7.107389729389    -11.151680162346     -1.345986580297
 H        -6.450621998667    -11.838148821270     -1.906577330690
 H        -7.162719909059    -11.503433762374     -0.301754037639
 H        -8.118482332323    -11.243819146642     -1.776607045946
 C        -3.302384244512    -12.349571670805      1.824432424265
 H        -4.303588071811    -12.664811643998      1.487119334287
 H        -2.782535401659    -13.248427890280      2.199627906689
 H        -3.434330512041    -11.656253876864      2.673353262000
 C        -1.107873197345    -11.360732473464      1.247648907950
 H        -0.455197662424    -10.915169129365      0.477542537566
 H        -1.156849437608    -10.662055712977      2.101253208819
 H        -0.615254733430    -12.281101128486      1.603484514923
 C        -2.326909831596    -12.689588886032     -0.450961281056
 H        -1.796104241327    -13.594269486945     -0.106290111846
 H        -3.297720819563    -13.012266865307     -0.862341491363
 H        -1.740865831626    -12.246954809911     -1.275092958007
 C        12.810265483780     -0.852211411232      0.065445517623
 H        13.549121369096     -1.573258936363     -0.325952134569
 H        13.370715984849     -0.011002162981      0.506040971946
 H        12.251165184582     -1.348333017067      0.877752379331
 C        12.682452131344      0.283175872163     -2.156485248765
 H        13.236514676064      1.161542517595     -1.786156675341
 H        13.421961134569     -0.421449984707     -2.575536013183
 H        12.029566051248      0.618207245408     -2.981247820027
 C        11.193041395600     -1.627068783879     -1.643744816730
 H        10.616462499117     -2.187403980595     -0.887870841457
 H        10.510717307474     -1.367937409099     -2.472309378464
 H        11.957028695312     -2.312004102948     -2.048217083180
 C        12.508516289669      4.111295837060      1.199752864097
 H        13.023639458317      3.278543935745      1.707715216471
 H        12.842076203838      4.131717464050      0.148275189262
 H        12.854425390493      5.045843496671      1.672166521381
 C        10.653626468265      4.027155732515      2.820045898155
 H         9.570114363639      4.007907747011      3.004437849836
 H        11.104781453700      3.155305058681      3.325390034682
 H        11.064289442277      4.936123909566      3.293701786493
 C        10.401814920685      5.258439499478      0.640470742932
 H        10.671434424733      5.277895819944     -0.430068664104
 H         9.306093145493      5.299186012320      0.719216164383
 H        10.810711233390      6.173606747469      1.103305559758
 C        -9.541849387778      6.506590370920      1.580991409758
 H        -9.511064152383      5.702426651068      0.825980764101
 H        -8.860801976348      6.229713420485      2.404863295758
 H       -10.564561811147      6.530567321288      1.993219427957
 C       -10.204498479764      8.176174255973     -0.124923334695
 H       -11.233762968956      8.155896180178      0.274145595407
 H       -10.041419081247      9.172625126082     -0.568093758666
 H       -10.141983524363      7.430883961248     -0.936835940814
 C        -9.317828251435      8.918629261028      2.090188825078
 H        -9.126759256617      9.938828943983      1.718285192377
 H       -10.335531081761      8.908810157836      2.518179505735
 H        -8.604916032092      8.717899596721      2.908867304825
 C        -6.591864428434     11.600392139095     -1.264965995767
 H        -7.539700507804     11.350353727191     -1.770948917306
 H        -6.815786681147     11.838571966486     -0.211236423504
 H        -6.205255042446     12.520750226389     -1.733648694033
 C        -4.268820788184     10.991425466090     -0.720687310980
 H        -4.446883288818     11.183899804667      0.351863770848
 H        -3.442125981167     10.272300276911     -0.807773167120
 H        -3.943229338426     11.941288206626     -1.179680784660
 C        -5.306389925757     10.280040003368     -2.899565175930
 H        -4.528921365513      9.527949073217     -3.094005774848
 H        -6.234077007743      9.954386012448     -3.401893052013
 H        -4.988701354287     11.227862341206     -3.368483279450
190
[Ru(OH)3]3+ tBu
 Ru       -0.121387048127     -0.048236996914      0.038594136148
 C        -2.405999422703      0.071306032995      2.069343010775
 C        -2.238965971849      1.886300628437      0.618430200941
 C        -3.526100927636      0.635260432589      2.686681530378
 H        -2.004329546722     -0.891164078014      2.398267947949
 C        -4.005464868944      1.855443014738      2.256222173345
 H        -4.012697065486      0.098129911418      3.502275170919
 H        -4.891762371384      2.277015241277      2.731448157604
 C        -1.586003870009     -2.500634369958     -0.525628601623
 C        -2.239588482735     -0.846774288674     -2.026817077081
 C        -3.114334889105     -1.733051935699     -2.668957195204
 H        -2.135771684829      0.187626440910     -2.369323554847
 C        -3.221756435232     -3.032455732822     -2.216807808710
 H        -3.697741900637     -1.378101737328     -3.520194043424
 H        -3.895200173034     -3.745879149853     -2.699051136760
 C         2.621733981255      0.799554032700      0.550686493474
 C         1.203852069103      1.788983195001      2.108193108000
 C         3.751434277736      1.420639290218      1.114498729679
 C         2.283674158797      2.431049260745      2.728614059526
 H         0.181562347959      1.917036995233      2.477796125525
 C         3.559435479625      2.250124484733      2.234021073100
 H         2.095848938152      3.067180044588      3.595198918509
 H         4.420099725248      2.740436862022      2.696477495498
 C         1.597595809084     -1.502683315976     -2.029405526419
 C         2.735654754466     -0.079459528633     -0.576475101631
 C         2.792362450274     -1.847333005981     -2.667927369697
 H         0.643002818567     -1.930357564721     -2.350335259049
 C         3.983657760529     -0.352945364096     -1.190407944687
 C         3.980631671372     -1.282894377204     -2.251558383897
 H         2.770261780099     -2.565482725523     -3.489245866763
 H         4.909496706063     -1.573282352641     -2.743323975689
 C         0.231182975645      2.217765007842     -1.994823479593
 C        -0.102465604478      3.426859596440     -2.619028943443
 H         1.077229654157      1.619212888353     -2.346938269403
 C        -1.177034143154      4.158927579866     -2.156829152973
 H         0.495552838248      3.769241527585     -3.465248339275
 H        -1.461086533412      5.104639845695     -2.625800823345
 C         0.907056884391     -2.109084437560      2.049403664233
 C        -0.745373483069     -2.850201019358      0.582011388780
 C         0.980233338955     -3.371950133810      2.644594207475
 H         1.539446267261     -1.284211525016      2.391592529714
 C         0.164003679047     -4.390027417718      2.195961029904
 H         1.689887122539     -3.538581514438      3.456493893375
 H         0.243472240762     -5.378190355220      2.650119481628
 N         1.579133943032     -0.648409461350     -1.010858357488
 N         1.374482032099      0.993954902039      1.056744592626
 N         0.070423276625     -1.865991102560      1.045578704030
 N        -1.496756989489     -1.224568264353     -0.990738679960
 N        -1.790001391317      0.682649514193      1.062730255572
 N        -0.465057519089      1.745995026446     -0.964737731009
 C        -1.526060646072      2.451818845606     -0.488321109335
 C         5.111149670556      0.330911495129     -0.632668896060
 C         5.007619227994      1.157739509300      0.485463613005
 N         6.443886930637      0.351409517017     -0.987411945084
 C         7.084814155379      1.135005902722     -0.054953124566
 N         6.229255636420      1.640116043656      0.826008437055
 C         8.516995213969      1.418703132565     -0.012680798038
 C         9.457718178472      0.505446111691     -0.523252062443
 C         8.961206876241      2.625059065349      0.583027323816
 C        10.814786753816      0.786269142035     -0.531020254120
 H         9.100048746700     -0.456921948192     -0.891232252773
 C        10.340665364862      2.953488626105      0.565738674702
 C        11.213188957229      2.025284891023      0.001051813052
 H        12.279933624590      2.262376596382     -0.013113441618
 C        10.850358665716      4.271564460860      1.161815870774
 C        11.860733734632     -0.178286522534     -1.087748682542
 C         6.977254118809     -0.137600663566     -2.247340196140
 H         7.208004966007     -1.213525237353     -2.205686356425
 H         6.244534105296      0.051350737685     -3.043934926238
 H         7.889449352481      0.415974708068     -2.499460825612
 C        -0.748584180993     -4.150544316677      1.146617454574
 C        -2.447488783174     -3.442628588046     -1.116863680284
 C        -3.358299885994      2.533555524664      1.201334673775
 C        -1.916335836144      3.675518699393     -1.062902915231
 C        -3.715367150461      3.794224762929      0.622734768857
 C        -3.041774094662      4.330662226316     -0.474412366285
 N        -4.706166637657      4.703844571980      0.929734900804
 N        -3.610782637441      5.504810948837     -0.846373103829
 C        -5.491661447438      4.704032817687      2.151824124311
 H        -5.818429463494      5.725986981835      2.377453816995
 H        -6.375632499194      4.052290152352      2.071056103683
 H        -4.860730022818      4.366856928178      2.985479391972
 C        -4.619808916843      5.707591082593     -0.007833975451
 C        -5.493041723090      6.875101947776     -0.095443983749
 C        -4.989248446647      8.068634235359     -0.668716660600
 C        -6.825964677721      6.823620669252      0.351305044606
 C        -5.795681900655      9.234865139493     -0.690390263642
 C        -7.646854206933      7.939898420465      0.320860039650
 H        -7.219870072657      5.867581243676      0.698173129761
 C        -7.090431378350      9.127407149210     -0.186108212892
 H        -7.726448728418     10.015978349255     -0.201688224854
 O        -3.756262984542      8.119574679547     -1.189285213460
 H        -3.401311675375      7.200901812938     -1.253377112743
 C        -9.094049831912      7.922885171894      0.810500811052
 C        -5.266656759833     10.556606369305     -1.261394950801
 O         8.098710205326      3.469802563621      1.162338623074
 C        -1.663918318476     -5.080029778956      0.555861443615
 C        -2.460205830326     -4.750421525754     -0.540586787657
 N        -3.193958821402     -5.824198296408     -0.927153451364
 C        -2.871318533731     -6.809416270186     -0.097789415610
 C        -3.447636653859     -8.147348685999     -0.205575887964
 C        -2.738046441356     -9.284092822882      0.222724427062
 C        -4.731457520316     -8.297400847977     -0.785158783597
 C        -3.293589737952    -10.552616171338      0.165797850988
 H        -1.714597445220     -9.152983406807      0.576225989879
 C        -5.338343851316     -9.578073132139     -0.831854139181
 C        -4.598971481120    -10.655199048884     -0.346792363644
 H        -5.050552298478    -11.649835830471     -0.385015662321
 N        -1.961562681969     -6.395166477971      0.847979509065
 C        -1.577407826029     -7.087625371541      2.066025202601
 H        -1.618962682616     -6.384196917829      2.909075651883
 H        -2.292962035315     -7.892077440049      2.272270792488
 H        -0.565785048915     -7.515944619434      1.991493071759
 O        -5.390198223164     -7.245802503288     -1.289443783700
 C        -2.555752878235    -11.806337227229      0.633265019032
 C        -6.746525137420     -9.767650046999     -1.409433931413
 H        -4.770049734338     -6.479973951122     -1.343411121481
 H         7.222015918530      3.022837455215      1.242059272072
 C        -7.757284769085     -8.925995890194     -0.621890507080
 H        -7.532847634543     -7.850902589385     -0.668441919428
 H        -8.772484891827     -9.079010955003     -1.027875432643
 H        -7.774052973575     -9.229366256216      0.439591162149
 C        -6.765813695706     -9.372414177607     -2.890569561749
 H        -7.776118079275     -9.526557200681     -3.308477973897
 H        -6.491451112156     -8.319299611435     -3.045427998401
 H        -6.066430415047     -9.999860679622     -3.470318072562
 C        -7.204970614909    -11.221565410657     -1.322312039145
 H        -6.559672748688    -11.901367938860     -1.903900904383
 H        -7.242408540814    -11.587575225551     -0.282196103552
 H        -8.223705972697    -11.305650446152     -1.736147328467
 C        -3.348615367379    -12.471205408779      1.761940145803
 H        -4.357096207350    -12.777864148850      1.438731393304
 H        -2.825858563605    -13.376903269894      2.115949219698
 H        -3.462088850250    -11.788330554870      2.621911702255
 C        -1.161003079697    -11.482613896208      1.158589618934
 H        -0.520514797836    -11.030301438939      0.382194881357
 H        -1.192470702727    -10.793690877748      2.020936887301
 H        -0.665603108499    -12.408796913411      1.494841331801
 C        -2.415140202760    -12.785642632958     -0.534879591400
 H        -1.881621857047    -13.696442148816     -0.211263429433
 H        -3.394349150819    -13.099656228725     -0.932833128589
 H        -1.842261030700    -12.334510268116     -1.363634791495
 C        12.852277344256     -0.554973723179      0.016115012547
 H        13.611556868398     -1.256189853294     -0.372125390686
 H        13.386542159449      0.324866579727      0.411482194632
 H        12.338241303141     -1.046588932169      0.860287049616
 C        12.613647606028      0.496817726675     -2.237447422202
 H        13.138357672623      1.410073235350     -1.911378610019
 H        13.371926411218     -0.188743050349     -2.654491756687
 H        11.924479205873      0.775492600922     -3.053617740184
 C        11.226133299228     -1.458871707384     -1.620088704045
 H        10.696808076134     -2.018161736791     -0.829688268367
 H        10.510452541286     -1.258596074007     -2.436760156484
 H        12.008998998572     -2.122654394221     -2.023649259050
 C        12.360819603268      4.422488972961      0.995444151046
 H        12.922735546562      3.630158128213      1.518204875540
 H        12.667762973253      4.420167526978     -0.064277420624
 H        12.678178029217      5.386529184375      1.426763800614
 C        10.550747414253      4.319746812518      2.664511760979
 H         9.473678401129      4.264937355199      2.877242910233
 H        11.048642295923      3.484836971113      3.187959405118
 H        10.936019237772      5.260397326904      3.095619373344
 C        10.195370648149      5.461565630908      0.451247755201
 H        10.433966562145      5.451836095794     -0.626748808593
 H         9.101676465297      5.463926478424      0.561012643272
 H        10.580792147383      6.408129606533      0.868764596965
 C        -9.499764212432      6.549943946802      1.336336767286
 H        -9.441022754391      5.772748927347      0.555185736325
 H        -8.872028697075      6.229739510239      2.186498921185
 H       -10.543596204245      6.580715377350      1.690993232121
 C       -10.031226029574      8.293694734109     -0.341762365219
 H       -11.081559072750      8.284137702813     -0.001711119847
 H        -9.821473417181      9.300694568914     -0.739153098710
 H        -9.938910515789      7.575391392225     -1.174860776797
 C        -9.258544322342      8.936996686126      1.945853654106
 H        -9.027290459490      9.965508003226      1.622941577328
 H       -10.298850893966      8.933351210201      2.315445247808
 H        -8.597168037289      8.692066400287      2.795169230372
 C        -6.296676528645     11.678256391769     -1.145908335594
 H        -7.217105377066     11.464170576792     -1.714959766138
 H        -6.578276557407     11.882781684794     -0.098936391840
 H        -5.867568739902     12.607131891541     -1.557172290180
 C        -4.021163925619     11.005062411774     -0.488585183600
 H        -4.259387767116     11.161133781723      0.578161158476
 H        -3.202614499104     10.274612697262     -0.554331283164
 H        -3.653193138120     11.964971949106     -0.891161047820
 C        -4.939192876784     10.393607215581     -2.750191205163
 H        -4.164132476325      9.634830813367     -2.927197524428
 H        -5.840887501028     10.104161643958     -3.317757601358
 H        -4.578707732168     11.351834850200     -3.163633527647
190
[Ru(OH)2(ImNH+O•)]3+ tBu
 Ru       -0.057959369711      0.109428386490     -0.049318980436
 C        -2.197457902389      0.246299775344      2.128065482514
 C        -2.175133668710      2.001501445660      0.610425611003
 C        -3.308672044675      0.782711093008      2.781534493375
 H        -1.740782347105     -0.687793938272      2.469843471430
 C        -3.861035669156      1.967927100370      2.337226027122
 H        -3.734229427739      0.254566462257      3.636508379283
 H        -4.741526995974      2.368249852835      2.838882397188
 C        -1.503387282353     -2.348829824726     -0.601867653198
 C        -2.145713046490     -0.732402993570     -2.135281295930
 C        -3.014003241525     -1.629060820926     -2.771870238661
 H        -2.042755419848      0.295656984707     -2.497875217164
 C        -3.122559675462     -2.922327301738     -2.301841989909
 H        -3.590997720954     -1.288971472360     -3.634069608500
 H        -3.787544414496     -3.647955135107     -2.777624391601
 C         2.689765902730      0.905323848052      0.456888159993
 C         1.314798450914      1.860902077771      2.061049071048
 C         3.840396357244      1.461745701666      1.049201060626
 C         2.412133047001      2.450130884214      2.702741868354
 H         0.300072601994      1.999392912105      2.448245617904
 C         3.682947654870      2.249360096035      2.202186215169
 H         2.243611765092      3.056463392161      3.594887851750
 H         4.560834827415      2.687767582338      2.684047309976
 C         1.609316720762     -1.241844725706     -2.228437404594
 C         2.780313102273      0.069110233983     -0.710078267905
 C         2.792867874747     -1.595480465595     -2.882441745762
 H         0.642662307684     -1.625753998240     -2.569580330813
 C         4.024005111751     -0.221322922036     -1.330350344076
 C         3.999313941454     -1.093755845111     -2.437366137981
 H         2.749911064829     -2.272445764149     -3.737714160915
 H         4.920547462206     -1.390340723663     -2.939437085433
 C         0.129598330254      2.331015408457     -2.151224755890
 C        -0.268726598728      3.511111673251     -2.790149862784
 H         0.969451856857      1.744132909305     -2.537015086301
 C        -1.340621175325      4.227306117445     -2.295749532891
 H         0.273611862991      3.846622672934     -3.675888029951
 H        -1.671721888564      5.149508473432     -2.781110139043
 C         0.951678201323     -1.925910544107      2.003694361493
 C        -0.670019353998     -2.681731327500      0.522799120425
 C         1.022786481428     -3.181195056759      2.614805133567
 H         1.578113914787     -1.097478022806      2.349772916715
 C         0.214220426318     -4.207797683638      2.170486719903
 H         1.723488295697     -3.336308772390      3.437307186662
 H         0.287276189783     -5.190278425879      2.637448638854
 N         1.603758356630     -0.438034853196     -1.168308451605
 N         1.446395093670      1.104302155746      0.974243420418
 N         0.134049259419     -1.684545571123      0.982128711123
 N        -1.407675857608     -1.079220341135     -1.083472666568
 N        -1.650448647821      0.832987784434      1.065568907499
 N        -0.486125232154      1.859900940131     -1.067680827527
 C        -1.536517556374      2.555669693233     -0.556154108943
 C         5.174652162110      0.387071562209     -0.728722814123
 C         5.091179205280      1.171720483263      0.419301786262
 N         6.516033756281      0.352697504453     -1.057287027001
 C         7.176257634335      1.065428998630     -0.083014819552
 N         6.329781207674      1.579623163282      0.800383308498
 C         8.621209937020      1.269173570602      0.003530440200
 C         9.525225572362      0.325186283858     -0.516426339140
 C         9.113805689929      2.424442617715      0.658901701377
 C        10.895909221499      0.528302447566     -0.474528081246
 H         9.125525112111     -0.600175966538     -0.932592369686
 C        10.509012653849      2.674930269299      0.693294940199
 C        11.346289470740      1.721160148356      0.117429584789
 H        12.424429783327      1.898240147492      0.144250753679
 C        11.071370438853      3.938795367941      1.355555066775
 C        11.902954898246     -0.473948607020     -1.037038816156
 C         7.057808649327     -0.125678121874     -2.316752194194
 H         7.229005524732     -1.213500875382     -2.304123558874
 H         6.362203524706      0.126871178829     -3.128189245700
 H         8.006116812387      0.383087573044     -2.526517383048
 C        -0.681252262916     -3.976095918914      1.106455257724
 C        -2.355725420419     -3.304799599164     -1.188344933182
 C        -3.284660365180      2.625653244571      1.233816537506
 C        -1.996260177847      3.745499460353     -1.151304606274
 C        -3.716852627598      3.857281115287      0.631472498619
 C        -3.111875364184      4.361277372417     -0.509276395960
 N        -4.727164277291      4.743741001203      0.973651561247
 N        -3.781093426052      5.501836735294     -0.839819071796
 C        -5.457622932590      4.723928275722      2.234905091234
 H        -5.813675987100      5.733885582579      2.467242121679
 H        -6.310036909793      4.029956515631      2.190947172821
 H        -4.768093870271      4.422333292477      3.032847444720
 C        -4.769582883583      5.725954997348      0.039549571204
 C        -5.696977386493      6.835416749364     -0.057203578502
 C        -5.272167909042      8.035239456109     -0.803242680678
 C        -6.970473500964      6.757379745966      0.474255036049
 C        -6.180809487883      9.194258047174     -0.792068434286
 C        -7.853278470744      7.853534029292      0.429065942493
 H        -7.315226613536      5.820566101079      0.910759458657
 C        -7.407636010674      9.052137294277     -0.184437715616
 H        -8.095474150490      9.900601957582     -0.185051923533
 O        -4.199754724245      8.040701376203     -1.425328453457
 H        -3.571113405096      6.182764046809     -1.579068851094
 C        -9.247501774779      7.790560953051      1.027933152214
 C        -5.751990175451     10.489622472631     -1.468946939535
 O         8.281406697250      3.292557777702      1.248529872353
 C        -1.590626081413     -4.915573954607      0.518306519101
 C        -2.372835660165     -4.603784635560     -0.591111008795
 N        -3.104758632409     -5.684256626751     -0.968527875099
 C        -2.793961277401     -6.655558608963     -0.119361036571
 C        -3.374267686976     -7.993959605953     -0.211823696639
 C        -2.676086542564     -9.126809682888      0.243739245009
 C        -4.650728576105     -8.148342044690     -0.806383158141
 C        -3.236558967403    -10.394154289304      0.199437167552
 H        -1.656975266059     -8.994516042639      0.609236354666
 C        -5.262590187034     -9.426933809257     -0.841458851248
 C        -4.535128599069    -10.499714878210     -0.329030156678
 H        -4.990640760128    -11.492899376592     -0.357697132465
 N        -1.893915350364     -6.227152304009      0.828934777236
 C        -1.526440797929     -6.901171653440      2.061746876492
 H        -1.571357706384     -6.183875127162      2.892788078940
 H        -2.248590095984     -7.698124291781      2.274501719669
 H        -0.516559756372     -7.336699478429      2.006143868423
 O        -5.296933066494     -7.101600299579     -1.336826906951
 C        -2.509711663775    -11.643700094138      0.694788846064
 C        -6.663479814937     -9.619173120832     -1.435770552367
 H        -4.670070163777     -6.340158095379     -1.392559666467
 H         7.380882427752      2.887979515356      1.288553089094
 C        -7.681112584385     -8.761154273135     -0.675223775263
 H        -7.449792660842     -7.688118221568     -0.733955376476
 H        -8.691264717689     -8.914538469225     -1.093554497715
 H        -7.714811103916     -9.048961940437      0.390204207186
 C        -6.660628850806     -9.246175489177     -2.922772945345
 H        -7.665657618312     -9.402382331374     -3.352551279971
 H        -6.379479146955     -8.196670233104     -3.089165607892
 H        -5.955840893941     -9.884991157605     -3.483257887503
 C        -7.130093325418    -11.069490986347     -1.333469180233
 H        -6.480261015532    -11.760814080144     -1.896137271749
 H        -7.183440911006    -11.419990507506     -0.288717082337
 H        -8.143546245097    -11.155127900630     -1.759859295051
 C        -3.319775626597    -12.290555208512      1.821744483406
 H        -4.324578889761    -12.599292500933      1.489161472278
 H        -2.804498840810    -13.192498453956      2.195803396927
 H        -3.443247758127    -11.595303207742      2.670364945523
 C        -1.120935115230    -11.317690449614      1.234346171376
 H        -0.468612114121    -10.877322516802      0.460951753860
 H        -1.161380902319    -10.617909389671      2.087502174029
 H        -0.633140293770    -12.241116328525      1.588871341886
 C        -2.356611129474    -12.639713647396     -0.457611117451
 H        -1.830965446757    -13.547878576864     -0.114236379275
 H        -3.331448920806    -12.955648470572     -0.864669396144
 H        -1.770781501370    -12.202076034559     -1.284556150827
 C        12.832900652184     -0.950729925408      0.081675791165
 H        13.563939864647     -1.679563150952     -0.309962145571
 H        13.402386317866     -0.119716673491      0.529969299488
 H        12.262790395992     -1.443724981946      0.888208815146
 C        12.732201834635      0.198876233855     -2.134357238869
 H        13.296233543577      1.067477365865     -1.756150145254
 H        13.464242213629     -0.513426021659     -2.553505641313
 H        12.088300440585      0.547351791680     -2.960620386758
 C        11.214439725673     -1.693846314073     -1.640439582106
 H        10.626684720738     -2.250952504128     -0.890818935691
 H        10.539712617407     -1.420644723964     -2.470712592727
 H        11.971247332247     -2.386465589614     -2.045302684381
 C        12.592035705641      4.012959969264      1.237494368601
 H        13.094504279713      3.171449449002      1.743677145533
 H        12.930062245855      4.033896477215      0.187457451223
 H        12.947865396803      4.940903629133      1.715518820261
 C        10.730096640776      3.945015263964      2.850244255824
 H         9.645759953770      3.938422900677      3.030634139252
 H        11.168465646357      3.065329065947      3.353251615430
 H        11.150393246326      4.846617331697      3.329490883350
 C        10.502134717192      5.189106470084      0.675122440296
 H        10.777011889387      5.210169201983     -0.394047137590
 H         9.406590153532      5.242872718053      0.748935513966
 H        10.920067669614      6.097042583375      1.144100318283
 C        -9.551751915567      6.431297181568      1.648216536230
 H        -9.515715531262      5.617818661581      0.903940371888
 H        -8.856011989403      6.183665191062      2.468605939246
 H       -10.568856657918      6.443122849881      2.072247728983
 C       -10.277591372823      8.067165266645     -0.073520721698
 H       -11.294252475986      8.018585454035      0.352022948645
 H       -10.153201734847      9.065007454610     -0.523936328169
 H       -10.209827550062      7.315953182443     -0.878625895361
 C        -9.362284602434      8.859631051769      2.121884806116
 H        -9.219460300813      9.879997695477      1.731748708842
 H       -10.367455588111      8.815429246637      2.574330894873
 H        -8.621768913363      8.690320744316      2.922067756191
 C        -6.800249162943     11.586272769691     -1.303140264845
 H        -7.761615414216     11.322786659414     -1.775282223605
 H        -6.988441657832     11.827254774077     -0.243187405746
 H        -6.438625697712     12.506267895932     -1.790628237705
 C        -4.446282058125     10.996626147254     -0.842936412533
 H        -4.574697253567     11.183011218731      0.237363685435
 H        -3.616544922944     10.288727069926     -0.977398644782
 H        -4.159981696999     11.952069860540     -1.314578436204
 C        -5.562787297117     10.250460258455     -2.973213466209
 H        -4.768380086246      9.520628840131     -3.181645214251
 H        -6.498716158733      9.889519995318     -3.433500736417
 H        -5.293881109852     11.201407938757     -3.464281847232
193
[Ru(OMe)(OH)2]2+ tBu
 Ru       -0.097841521695      0.106426745402      0.045390713768
 C        -2.251042013350      0.132353121066      2.218827595892
 C        -2.223686435199      1.956939647512      0.781922772366
 C        -3.359475699278      0.645648173850      2.898144648361
 H        -1.798544280112     -0.818927393506      2.516750830678
 C        -3.907813283342      1.850758052959      2.506355942713
 H        -3.785008913888      0.082301175190      3.730716277459
 H        -4.784963040061      2.235765365305      3.027204335817
 C        -1.512891079479     -2.329522652741     -0.664715278596
 C        -2.158027516715     -0.631716715616     -2.105808916920
 C        -3.008606802914     -1.498472405479     -2.804584580634
 H        -2.064576761854      0.417619887578     -2.404557036076
 C        -3.106552663712     -2.819062488632     -2.414461934428
 H        -3.581157009546     -1.113529090313     -3.650771690279
 H        -3.757997003264     -3.521968671730     -2.940356964605
 C         2.630357631630      0.907603689727      0.632544335326
 C         1.219030022610      1.771184848623      2.257252571365
 C         3.762425127788      1.469849354937      1.254738057893
 C         2.297053136093      2.359647995010      2.931714451846
 H         0.197486694905      1.875300685509      2.637424341586
 C         3.576210402432      2.210575781190      2.434026663347
 H         2.106185187205      2.928097177448      3.844216880271
 H         4.441155805057      2.653653526650      2.934648954615
 C         1.611007204143     -1.051999940281     -2.217107346166
 C         2.747207840868      0.135560869680     -0.576192740791
 C         2.801256976951     -1.297447403418     -2.907671983627
 H         0.654334680967     -1.426161271230     -2.595797114283
 C         4.000653801524     -0.087307165819     -1.203777675884
 C         3.996276441511     -0.818327458185     -2.408442674850
 H         2.771677319215     -1.867282198907     -3.838296665546
 H         4.922584677949     -1.005159955481     -2.952889941679
 C         0.099570617538      2.427822494849     -1.942216846603
 C        -0.302677242484      3.636003605241     -2.526407258323
 H         0.946847990906      1.865510411106     -2.348279309369
 C        -1.380909536550      4.321274671591     -2.002718174172
 H         0.243257988720      4.015556999012     -3.392386005221
 H        -1.723710524363      5.263161039882     -2.438981942942
 C         0.910496392071     -2.035574122220      1.988573575884
 C        -0.688478880802     -2.718367924826      0.448703891110
 C         0.991287727328     -3.324639204439      2.523255315627
 H         1.523758802860     -1.222097599786      2.389747000580
 C         0.198618622172     -4.331515732954      2.009975278866
 H         1.686762771752     -3.521744153989      3.341236893539
 H         0.279549660288     -5.340247768154      2.415678519381
 N         1.583163926131     -0.350066518003     -1.086490760802
 N         1.377434346145      1.061151702261      1.142628951021
 N         0.099847892335     -1.741660365034      0.974956034899
 N        -1.425769296399     -1.032521817473     -1.069091735404
 N        -1.703099722207      0.766048499350      1.184873680977
 N        -0.523414812164      1.902918733144     -0.889356842642
 C        -1.581337402635      2.569318822121     -0.350900354836
 C         5.136734937562      0.480075357982     -0.539416760856
 C         5.028503707428      1.231186436054      0.631865071842
 N         6.482918351335      0.452602277807     -0.826963814131
 C         7.101672155824      1.193815050666      0.152973695700
 N         6.250334486160      1.661978865981      1.045025160202
 C         8.551234180835      1.431608744224      0.205445899650
 C         9.219036341324      1.161926997909      1.407363770776
 C         9.258623953261      1.934959142458     -0.897635707670
 C        10.595319417372      1.329933703595      1.514903187134
 H         8.621604989689      0.799307476887      2.247870956221
 C        10.663578063819      2.068282403251     -0.846070209326
 C        11.282296008332      1.759414447229      0.368569397712
 H        12.367435773575      1.865851742125      0.438696684773
 C        11.477564547302      2.496618150458     -2.073036273597
 C        11.369741664567      1.047098683268      2.801431159948
 C         7.128184488339     -0.320530438555     -1.868198360365
 H         6.768518991031     -1.359384242833     -1.836788784853
 H         6.934170742917      0.110152233438     -2.862300707582
 H         8.211623779884     -0.329608614273     -1.695401806063
 C        -0.690744790222     -4.044839005570      0.954610412141
 C        -2.347915376665     -3.258636780859     -1.316522532080
 C        -3.335207826029      2.557509302316      1.429248244609
 C        -2.043601210677      3.788168603492     -0.884461886815
 C        -3.764260694498      3.813482638505      0.886074602265
 C        -3.163411269246      4.391157199556     -0.229838736167
 N        -4.773125671398      4.681908405898      1.255479103768
 N        -3.791714017616      5.551770616095     -0.553106595568
 C        -5.504287649997      4.628763736399      2.508996800984
 H        -5.858824572758      5.632711442286      2.770961420180
 H        -6.366189126059      3.945339041887      2.453198932984
 H        -4.826774321374      4.297602016011      3.307372463663
 C        -4.766663642788      5.703790341036      0.334435423560
 C        -5.684343063569      6.841273886704      0.306191942835
 C        -5.248622162192      8.059796387765     -0.270088774539
 C        -6.994115689050      6.737031941177      0.808200586887
 C        -6.096010959147      9.196363053324     -0.241326334258
 C        -7.855051878278      7.823462971970      0.828342664500
 H        -7.338609551616      5.763129028398      1.157777873272
 C        -7.363646764619      9.036445977550      0.315375481117
 H        -8.030639611993      9.901858905322      0.337669041529
 O        -4.041758930370      8.160777359173     -0.842552206370
 H        -3.660722012999      7.254011890553     -0.935675393916
 C        -9.279292601975      7.746836808356      1.376516588780
 C        -5.636795510364     10.542601049666     -0.814902253303
 O         8.584771683087      2.269088222383     -2.036962810934
 C        -1.584062656483     -4.957098218142      0.303118372121
 C        -2.357411524681     -4.590646675188     -0.795458678488
 N        -3.073548608828     -5.655963444371     -1.241306615863
 C        -2.761810790214     -6.670332907980     -0.444248527152
 C        -3.325167914544     -8.007818718788     -0.619275305561
 C        -2.621724620768     -9.156393945398     -0.213939050336
 C        -4.589254554125     -8.143675468615     -1.244191992026
 C        -3.165443564319    -10.425607790997     -0.338350210605
 H        -1.610849774305     -9.033830513294      0.176706430234
 C        -5.184894491629     -9.425221293193     -1.359840139107
 C        -4.453198015998    -10.516593178466     -0.894978729240
 H        -4.895845070562    -11.511827509203     -0.986276096708
 N        -1.877030229721     -6.286684839168      0.536988656476
 C        -1.522734573478     -7.020344225741      1.739328015669
 H        -1.588756663530     -6.347286478653      2.605230596169
 H        -2.239597813789     -7.834781272138      1.897077720675
 H        -0.507749134461     -7.443178698656      1.678321528282
 O        -5.238649976787     -7.077183262969     -1.729039135772
 C        -2.432432324925    -11.691781269042      0.102441323718
 C        -6.573070027586     -9.599621524828     -1.988264540086
 H        -4.620938904966     -6.305976915972     -1.729617459775
 C        -7.612650817690     -8.792018130448     -1.202456649176
 H        -7.389346731852     -7.715619044676     -1.197911365322
 H        -8.613210660305     -8.930303467689     -1.648248220093
 H        -7.664251804742     -9.137916830270     -0.155162999884
 C        -6.547412374566     -9.149472359281     -3.453610055735
 H        -7.542871642051     -9.292246409803     -3.909570673136
 H        -6.273723223016     -8.090126458446     -3.559888390036
 H        -5.826124110360     -9.751648496792     -4.033374741220
 C        -7.026114176136    -11.057661517159     -1.969670018610
 H        -6.359914867697    -11.712474247755     -2.556394425170
 H        -7.092723981545    -11.462475688846     -0.945513638625
 H        -8.031508606716    -11.130550150722     -2.417032542801
 C        -3.252863087093    -12.404584165161      1.180982728874
 H        -4.249068022115    -12.705137191842      0.816433078508
 H        -2.733946947678    -13.319865727763      1.515613469855
 H        -3.396962145958    -11.756027572802      2.062660098553
 C        -1.055859922860    -11.379798784037      0.680231646665
 H        -0.396224561400    -10.895449510029     -0.059956826195
 H        -1.116981470388    -10.723260281441      1.565901465757
 H        -0.564016760881    -12.314878133414      0.996610060789
 C        -2.250676920816    -12.625117870606     -1.097275008714
 H        -1.719008997743    -13.543780861361     -0.793254528712
 H        -3.215546008703    -12.930962018194     -1.534680727994
 H        -1.658314490685    -12.138893011630     -1.891797828785
 C        12.097711052621      2.318522286002      3.246025625253
 H        12.655965381899      2.132446050437      4.180053207220
 H        12.822100581622      2.668985335967      2.492488609225
 H        11.383665779726      3.138454862952      3.436672406899
 C        12.392551058750     -0.063725161169      2.547941231813
 H        13.126449845252      0.214249118239      1.773564147262
 H        12.954334227283     -0.284603179232      3.472274843986
 H        11.894936436976     -0.994522271297      2.224561466442
 C        10.450594713821      0.601834512594      3.933675133339
 H         9.696726453961      1.368806620444      4.180266099689
 H         9.920308266963     -0.335210827508      3.693044677400
 H        11.045210617316      0.418450124748      4.844256474465
 C        12.973844308398      2.543544774320     -1.769928347971
 H        13.220501619853      3.290790545796     -0.996600027861
 H        13.367202364264      1.566492522036     -1.442891925817
 H        13.520074606891      2.825952253484     -2.685125984749
 C        11.067572937027      3.894877253608     -2.548663566737
 H        10.048495526180      3.921028224157     -2.959194146811
 H        11.130789662541      4.628909958571     -1.726162482482
 H        11.751436148041      4.231704446618     -3.347044006862
 C        11.267355081235      1.476190897743     -3.197718158120
 H        11.615631362901      0.475369961014     -2.887472798437
 H        10.209685906385      1.397633762335     -3.491310965677
 H        11.847884353286      1.770115587907     -4.089786392086
 C        -9.613362669318      6.353182703053      1.898415556587
 H        -9.558444101589      5.588782161480      1.104503421599
 H        -8.940656527223      6.045138050746      2.718040375943
 H       -10.642474362398      6.341009781293      2.294945910988
 C       -10.275945292468      8.097412608747      0.268661262485
 H       -11.310614185506      8.042452260016      0.650103466330
 H       -10.121050325501      9.117208005669     -0.121095614309
 H       -10.190270442895      7.394993474741     -0.578580878299
 C        -9.434467215950      8.739409755565      2.532056656192
 H        -9.254366984274      9.779922363194      2.215068028305
 H       -10.457996123196      8.692329052126      2.943319936016
 H        -8.730519223385      8.508456457332      3.350520337430
 C        -6.698853067054     11.626362176166     -0.643249045221
 H        -7.633265174001     11.388323213990     -1.179166007270
 H        -6.945932786102     11.807155990735      0.416752775767
 H        -6.318218847655     12.575018183876     -1.057248381689
 C        -4.376745360359     11.023516836828     -0.086073692318
 H        -4.577475051637     11.159627606097      0.991104391577
 H        -3.538547603244     10.320393686577     -0.193021504489
 H        -4.056051965335     11.999413024212     -0.490725994029
 C        -5.362553784169     10.408788925110     -2.317387123870
 H        -4.569038557065      9.679412691686     -2.533295384865
 H        -6.275107550015     10.094339260488     -2.853467216724
 H        -5.051783265738     11.383769401001     -2.732113528854
 C         7.696170968856      3.366525704749     -1.949776336230
 H         6.764424040183      3.121445481026     -1.407713088189
 H         8.174053753740      4.228373368812     -1.450288911573
 H         7.429509913580      3.655099630845     -2.976850061240
193
[Ru(OMe2)(OH)]3+ tBu
 Ru       -0.095752089523     -0.010281999259      0.139344823271
 C        -2.404265953755     -0.027202014513      2.149211252394
 C        -2.229699989455      1.874772905876      0.815095197897
 C        -3.544444727093      0.486068666751      2.774746900305
 H        -1.998969192411     -1.004447161869      2.427154754232
 C        -4.027486268495      1.726515958408      2.410784146454
 H        -4.043369878906     -0.106029236133      3.543563276698
 H        -4.930097772157      2.109290544768      2.888499776475
 C        -1.549543495621     -2.428153652934     -0.597490085774
 C        -2.229021339179     -0.670726165068     -1.962440805976
 C        -3.107690608024     -1.511604368197     -2.658307322402
 H        -2.135837425390      0.386921592527     -2.228204626623
 C        -3.202091662463     -2.842379836057     -2.304711738267
 H        -3.703775928055     -1.097363757943     -3.473174867278
 H        -3.877937358447     -3.521571770218     -2.831010476751
 C         2.633306840930      0.837234859880      0.710602062397
 C         1.192007315390      1.749907697320      2.292635605690
 C         3.748843087856      1.460006905290      1.299049774537
 C         2.257238120412      2.392037196006      2.937540093623
 H         0.166417171105      1.851138148052      2.660733368080
 C         3.537677190545      2.251228114689      2.442226077643
 H         2.053591110523      2.997784884449      3.822216439169
 H         4.389482124240      2.743223594954      2.919021311688
 C         1.640310993781     -1.289000404722     -2.027001160019
 C         2.764373644693      0.015988081027     -0.457431154029
 C         2.834582473421     -1.543803902631     -2.707142379140
 H         0.690540713035     -1.703626351024     -2.377793647977
 C         4.018191158883     -0.208455425807     -1.079398137105
 C         4.018165033421     -1.007427551940     -2.241600565338
 H         2.814994182203     -2.164730872779     -3.604178111367
 H         4.943903206561     -1.202111226312     -2.784098862500
 C         0.258435624601      2.366661232052     -1.756563643642
 C        -0.079635476403      3.605431055069     -2.316569256625
 H         1.110503734719      1.793606947709     -2.135508536601
 C        -1.162723388209      4.303778690185     -1.822860431862
 H         0.521007057249      3.997028410981     -3.139218217584
 H        -1.451538917511      5.270902161587     -2.242594062594
 C         0.970298591246     -2.213846406021      1.971839624806
 C        -0.697361551203     -2.851531824809      0.474891670780
 C         1.058100230327     -3.517344886200      2.469297027259
 H         1.605275194181     -1.414894947901      2.366315163440
 C         0.238378563475     -4.502731883265      1.958748778007
 H         1.780589464155     -3.740480809343      3.255872537443
 H         0.327127539185     -5.521733215319      2.336571858239
 N         1.613159474121     -0.523257272563     -0.940231211529
 N         1.380365476408      0.992036070263      1.216593907739
 N         0.118685214120     -1.899435932580      1.000729715383
 N        -1.470455098880     -1.121156752486     -0.967567224707
 N        -1.775162839286      0.651469439022      1.195861129016
 N        -0.441534099066      1.834858260344     -0.758405925625
 C        -1.509368772843      2.507435880994     -0.250895762458
 C         5.140321950028      0.427094705684     -0.457143914992
 C         5.016472870105      1.232001934135      0.678627944750
 N         6.482108161474      0.435077118900     -0.758404212006
 C         7.082541236041      1.247026509792      0.175890058342
 N         6.223470014477      1.726222996869      1.055230880392
 C         8.520991291295      1.545902356027      0.198580424950
 C         9.209970035626      1.361963037069      1.404621550365
 C         9.194597686033      2.028754236850     -0.934395579904
 C        10.578153106899      1.595245826247      1.489279018931
 H         8.637521415454      1.012582615015      2.267824193061
 C        10.591810217544      2.231350377888     -0.902523457873
 C        11.234365913148      2.005420405488      0.317993988005
 H        12.313837849921      2.166031696878      0.371659041653
 C        11.373835462641      2.646726071924     -2.154540712516
 C        11.375706506176      1.399650459434      2.777787600200
 C         7.143710982894     -0.357460238994     -1.775064606315
 H         6.825365971319     -1.406982382445     -1.692930186778
 H         6.919256157722      0.022045528753     -2.783474182168
 H         8.228498708274     -0.318514891392     -1.616871823051
 C        -0.689561819836     -4.189142121614      0.943280794549
 C        -2.413736092709     -3.329178122301     -1.246774558853
 C        -3.364418595251      2.476226895358      1.416064052859
 C        -1.905095630485      3.757041291386     -0.761552634491
 C        -3.724539945385      3.765511723052      0.906667121383
 C        -3.043131525847      4.368325123941     -0.150275701499
 N        -4.731501490080      4.644578636389      1.248125195822
 N        -3.623875663214      5.552687963702     -0.468281549405
 C        -5.525969068634      4.573554050387      2.462818176441
 H        -5.889841591945      5.575035868132      2.720787213349
 H        -6.386982571234      3.896365677700      2.350281154614
 H        -4.890035987644      4.228941073044      3.290409730291
 C        -4.647835651124      5.696174180885      0.364312479326
 C        -5.544716956981      6.847762562007      0.316398785642
 C        -5.058097581195      8.077433206259     -0.190866256931
 C        -6.886296742028      6.743071371319      0.726661780336
 C        -5.892997186408      9.223505729693     -0.180265791267
 C        -7.735210963635      7.838572791792      0.722566063398
 H        -7.263028277434      5.762280455986      1.019993364725
 C        -7.196880760230      9.061193377949      0.284084456928
 H        -7.855187063828      9.933497686979      0.289995847603
 O        -3.815450755033      8.180705622161     -0.680290102340
 H        -3.439322342308      7.274199393796     -0.782838777677
 C        -9.195667524201      7.762073361415      1.164792992824
 C        -5.383419844638     10.581710870296     -0.678494750962
 O         8.496701529673      2.277173152156     -2.080705957729
 C        -1.610447237776     -5.076409195747      0.299597044191
 C        -2.417829515870     -4.674890799441     -0.764003230981
 N        -3.155931204169     -5.721529802193     -1.212697164029
 C        -2.826283242640     -6.758889940504     -0.452173451287
 C        -3.405482488948     -8.086853248914     -0.638857062943
 C        -2.696920969219     -9.248817513706     -0.281994557373
 C        -4.692555707154     -8.199959414120     -1.220068349858
 C        -3.255736587785    -10.510446190097     -0.410637478845
 H        -1.671421688839     -9.142386922807      0.073526783097
 C        -5.302917317740     -9.474459972991     -1.338260925479
 C        -4.563975031156    -10.579821009278     -0.921178370497
 H        -5.018754200753    -11.569303458352     -1.014740019703
 N        -1.906728684150     -6.407155141561      0.509534732714
 C        -1.518586548547     -7.172310183517      1.682439824062
 H        -1.549633537811     -6.519177902571      2.565420277895
 H        -2.238100817399     -7.983228131060      1.845673402262
 H        -0.510498060534     -7.602265472108      1.575976938192
 O        -5.350957617775     -7.119597624925     -1.659406879528
 C        -2.519714027432    -11.790663152530     -0.018669355985
 C        -6.714154278033     -9.627301408558     -1.919026519333
 H        -4.730608403434     -6.351831802100     -1.666779889929
 C        -7.718694283906     -8.825790125206     -1.083081873673
 H        -7.489525213537     -7.750721217678     -1.071282805410
 H        -8.735852937443     -8.952272770057     -1.493294863180
 H        -7.733349123693     -9.186796264257     -0.039747749818
 C        -6.736679680280     -9.152152845732     -3.376437597234
 H        -7.749111253805     -9.278296415597     -3.798581696188
 H        -6.457188281823     -8.093516487545     -3.474628597142
 H        -6.042365562556     -9.750543825957     -3.991913465328
 C        -7.177555859019    -11.082218097647     -1.908543137321
 H        -6.537046054963    -11.732159907166     -2.528338502437
 H        -7.211639989976    -11.503277132433     -0.889323943006
 H        -8.198344457433    -11.140391998109     -2.321784879808
 C        -3.307700304391    -12.512586983619      1.077887037802
 H        -4.320561012456    -12.794921172118      0.746137123143
 H        -2.787684601236    -13.439403184789      1.377131734526
 H        -3.410508245791    -11.877675366021      1.975138152241
 C        -1.119799328813    -11.501457583964      0.512891361746
 H        -0.483554404118    -11.009205436459     -0.242426020185
 H        -1.141707950508    -10.861456460222      1.412430098824
 H        -0.625458838825    -12.446599268993      0.793415738756
 C        -2.391679475608    -12.705789276080     -1.239149056819
 H        -1.858097024532    -13.633996399201     -0.969601037874
 H        -3.374910796322    -12.996003075408     -1.645133046945
 H        -1.824383283386    -12.212171873054     -2.047268453025
 C        12.066150186845      2.712909139593      3.155179755368
 H        12.637973037686      2.587964396418      4.091117478162
 H        12.772984446358      3.050716747169      2.379590496562
 H        11.328006617327      3.517931815904      3.315087909977
 C        12.431519949711      0.311893723834      2.561975423508
 H        13.144963727581      0.576490991107      1.764132400881
 H        13.012558621026      0.153901565024      3.487269166146
 H        11.960833974928     -0.648911132326      2.290225879964
 C        10.484206602018      0.977520748430      3.940630970439
 H         9.708095358861      1.730214626298      4.160929973385
 H         9.982840465359      0.013304847927      3.750665730711
 H        11.094665999304      0.856630618099      4.851144995727
 C        12.867845634633      2.782689826170     -1.867846427723
 H        13.081193328619      3.573445106641     -1.128613729994
 H        13.313346525289      1.841707083124     -1.504114966993
 H        13.392142184614      3.053916895858     -2.799092691570
 C        10.889168664748      4.000695649913     -2.685102921723
 H         9.867096705956      3.957591778549     -3.086669881919
 H        10.921125740078      4.771812445631     -1.895396011539
 H        11.549022516801      4.336829717116     -3.503673652026
 C        11.207236575066      1.569798805178     -3.232862809675
 H        11.608667215184      0.602122742570     -2.884218353751
 H        10.152632290830      1.425286513003     -3.512380440514
 H        11.765078977194      1.854677033825     -4.142147378061
 C        -9.576694025024      6.359418917694      1.626728257992
 H        -9.470812276859      5.614270977159      0.819819698239
 H        -8.966207058122      6.025586690502      2.484195603989
 H       -10.631499231531      6.347149084233      1.948513996636
 C       -10.105687260629      8.148404739942     -0.004154680490
 H       -11.165802716595      8.096770073380      0.299949245396
 H        -9.912519421517      9.174943095756     -0.357680544663
 H        -9.965284382612      7.464185715027     -0.858939788689
 C        -9.426903369487      8.728331262499      2.329723137022
 H        -9.218446431618      9.774656459668      2.051616823882
 H       -10.477543336107      8.679627217460      2.665315141919
 H        -8.784885186827      8.472577507753      3.190609969314
 C        -6.441360787655     11.673437606048     -0.534043061094
 H        -7.343204015592     11.467256305521     -1.134866007883
 H        -6.751940322266     11.819851132817      0.514476518906
 H        -6.024724046434     12.630582562231     -0.889556229960
 C        -4.164372525688     11.021229558797      0.140405521760
 H        -4.427856822040     11.123777278288      1.207707876461
 H        -3.328553947670     10.311963160565      0.059438459361
 H        -3.809794867158     12.006034991213     -0.210819230592
 C        -5.021311814308     10.493786764336     -2.165627232617
 H        -4.225312578246      9.760940266548     -2.359044097695
 H        -5.903970494048     10.210300510937     -2.765218015341
 H        -4.674451355891     11.477472011588     -2.527836980446
 C         7.556670077318      3.333781877428     -2.037574228235
 H         6.633252185268      3.063637673015     -1.492926346262
 H         7.989719254703      4.234291129548     -1.566366525960
 H         7.283958408359      3.573328343076     -3.075622677460
193
[Ru(OMe)(OH)(ImNH+O•)]3+ tBu
 Ru       -0.062824922290      0.147064823896      0.049074491815
 C        -2.212736915462      0.164856122199      2.223099857095
 C        -2.189861589948      1.994424604622      0.795352088446
 C        -3.325486994089      0.667075031746      2.900947362007
 H        -1.755605515224     -0.784929193239      2.518319998255
 C        -3.879693507920      1.871367702616      2.513948738212
 H        -3.751100898710      0.097201273203      3.728656350256
 H        -4.761727520035      2.245305810324      3.033174443829
 C        -1.488419530515     -2.282268779813     -0.663681720841
 C        -2.132792160798     -0.578477821721     -2.098378473895
 C        -2.988427282914     -1.440676242621     -2.796748003441
 H        -2.037168776488      0.471182492808     -2.395355581338
 C        -3.089867983820     -2.761587564178     -2.408977296267
 H        -3.561948787897     -1.052108750842     -3.640581896977
 H        -3.745545360325     -3.460946041797     -2.934325744104
 C         2.673992301156      0.922549000607      0.631815307144
 C         1.273983030611      1.798254612086      2.260135105796
 C         3.812947447017      1.469877860583      1.254638092407
 C         2.359182128527      2.373064682935      2.934902178273
 H         0.254082071098      1.913074250438      2.641582056345
 C         3.636008897183      2.209818595148      2.435916882240
 H         2.175745710345      2.941474274542      3.848917530770
 H         4.506533183314      2.641141942904      2.937146702447
 C         1.629152031689     -1.015319955769     -2.223412007944
 C         2.780839280949      0.152954128049     -0.579269615181
 C         2.816309344039     -1.274285047388     -2.914628268264
 H         0.667883039749     -1.376389970683     -2.603056338281
 C         4.031194820372     -0.083629072943     -1.207802615943
 C         4.017328142075     -0.812359765720     -2.413951928829
 H         2.779366649155     -1.841480342800     -3.846568992037
 H         4.941404884232     -1.010755308164     -2.958217640272
 C         0.138441045448      2.479676135536     -1.922243880973
 C        -0.261424787303      3.688231220894     -2.504304065642
 H         0.987462477862      1.919611977151     -2.327292581632
 C        -1.342473861006      4.372302736021     -1.984481164193
 H         0.287052296593      4.071469678420     -3.366579473922
 H        -1.678105707355      5.314904695828     -2.425345884303
 C         0.946272464297     -2.003851418968      1.981331425677
 C        -0.661154786266     -2.676828503493      0.445532994008
 C         1.023631958043     -3.294605208911      2.512713369417
 H         1.564214653588     -1.193900491792      2.382354167451
 C         0.224984836973     -4.296794974768      2.000004062300
 H         1.721233758051     -3.496419419706      3.327676964206
 H         0.303147900693     -5.306801914496      2.403093608178
 N         1.610926948811     -0.317055530468     -1.090516094089
 N         1.423757838255      1.088806126357      1.144153255272
 N         0.133283511983     -1.704823262401      0.971273290869
 N        -1.398892676297     -0.984696123147     -1.065154154832
 N        -1.664523796519      0.804695765156      1.192055232065
 N        -0.487162482392      1.948624677635     -0.872563466910
 C        -1.545390205183      2.612108420789     -0.335804115443
 C         5.174383345987      0.468287608671     -0.542671530505
 C         5.075643733525      1.217703219726      0.630644868811
 N         6.519908501313      0.425806494639     -0.830951914552
 C         7.147916148981      1.156923680254      0.150769572759
 N         6.302449712020      1.632911570304      1.044334565051
 C         8.600221533267      1.377014380678      0.204314126699
 C         9.263504962547      1.097275301735      1.406485727785
 C         9.314596826860      1.874070041652     -0.897114475946
 C        10.641477798588      1.249102094766      1.515819894843
 H         8.660925930619      0.740107103358      2.245642496458
 C        10.720958223696      1.991049265094     -0.843691268319
 C        11.334651991215      1.672692985648      0.371021059346
 H        12.420895753659      1.766090758366      0.442548755766
 C        11.541369913262      2.412492255799     -2.068738887269
 C        11.411223765521      0.955441718634      2.802704464152
 C         7.155088896100     -0.351032796457     -1.875634480243
 H         6.785776908406     -1.386535134467     -1.845732514719
 H         6.962300212913      0.083893289566     -2.868122582798
 H         8.238815128342     -0.370516193708     -1.705927756657
 C        -0.667254225237     -4.004277601175      0.948532754239
 C        -2.329384220479     -3.206692796893     -1.314435266041
 C        -3.303228637671      2.583193310337      1.444783999921
 C        -2.004160904521      3.830384540696     -0.871006333503
 C        -3.736557258813      3.842528697482      0.903657569721
 C        -3.125526552212      4.408150618650     -0.204161295029
 N        -4.754246081453      4.705130334457      1.282995000446
 N        -3.796012983227      5.562979857667     -0.478652616166
 C        -5.497855992881      4.612609167067      2.533264004518
 H        -5.864289426454      5.605988885238      2.815569051979
 H        -6.344215030454      3.915785823582      2.442749272591
 H        -4.814269407588      4.272610029837      3.320774128213
 C        -4.794322319831      5.734545070546      0.401805479527
 C        -5.732896596659      6.837785976622      0.351488757569
 C        -5.311272847474      8.079453024774     -0.323327547932
 C        -7.013676935230      6.715694965819      0.856188979995
 C        -6.236926105276      9.223577010822     -0.273404893115
 C        -7.911505267857      7.800724757259      0.847629432036
 H        -7.353264145522      5.753299925221      1.238195117274
 C        -7.473154244643      9.033922347925      0.301292933029
 H        -8.174614202140      9.870559125779      0.328223679487
 O        -4.226228117293      8.130859815174     -0.920834426229
 H        -3.582450630215      6.281021349669     -1.181023186692
 C        -9.315763189146      7.689245725227      1.414801889964
 C        -5.812538378311     10.557558886294     -0.873383870938
 O         8.645873001550      2.218079504308     -2.036595078994
 C        -1.567261274531     -4.911362884637      0.299201635123
 C        -2.343222939772     -4.539435336329     -0.795793123412
 N        -3.066781804737     -5.600170481094     -1.240070629559
 C        -2.757270694294     -6.617233948377     -0.445502617566
 C        -3.329444049893     -7.951089654750     -0.619116131276
 C        -2.630551971685     -9.104301031821     -0.218993230232
 C        -4.598094730517     -8.078595805698     -1.236576693795
 C        -3.182876508941    -10.369961502636     -0.341155281985
 H        -1.616598266645     -8.988323346915      0.165685712165
 C        -5.202394463764     -9.356308865999     -1.349491767604
 C        -4.474558678952    -10.452489019903     -0.889969295916
 H        -4.923949882813    -11.444855394742     -0.979430319621
 N        -1.866297484332     -6.239539667311      0.532550846595
 C        -1.509994989384     -6.976883479561      1.732110843373
 H        -1.568788105013     -6.304935171258      2.599402795111
 H        -2.229907083452     -7.788211715215      1.891833564425
 H        -0.497311916527     -7.404326294497      1.665572828086
 O        -5.243812360693     -7.007628846997     -1.716682773627
 C        -2.455221740681    -11.640956960009      0.094462857187
 C        -6.595461757148     -9.521890951407     -1.969421689964
 H        -4.621186936010     -6.240558994581     -1.720990137325
 C        -7.625237046812     -8.708355295950     -1.176866220317
 H        -7.395631548823     -7.633284524525     -1.173558725077
 H        -8.629397575036     -8.840714685567     -1.616310797138
 H        -7.672221056270     -9.054197435785     -0.129341312937
 C        -6.576087608220     -9.071191109733     -3.434670993377
 H        -7.575302369436     -9.207308233238     -3.884402382469
 H        -6.296137342127     -8.013605983664     -3.542210402100
 H        -5.862445488011     -9.677797330377     -4.019238311359
 C        -7.057217545242    -10.977157859998     -1.948580561239
 H        -6.398373526775    -11.635792861293     -2.539299275407
 H        -7.120200446978    -11.381805489575     -0.924129102133
 H        -8.065643240590    -11.043832673207     -2.390043387082
 C        -3.273577270794    -12.348897670311      1.177783767154
 H        -4.273924901991    -12.642917742627      0.819296625665
 H        -2.758469442604    -13.267599255038      1.508880222333
 H        -3.408008875095    -11.699748003155      2.060556001475
 C        -1.073180451841    -11.337918825025      0.663836964667
 H        -0.415142465594    -10.857353722137     -0.080233403284
 H        -1.124629695322    -10.681450983340      1.550187085461
 H        -0.585299145652    -12.276241953756      0.976701446889
 C        -2.286829278387    -12.574874627149     -1.106745732243
 H        -1.759393155555    -13.497132710725     -0.806306184781
 H        -3.256304505522    -12.874147231180     -1.538465151142
 H        -1.696066597143    -12.092157969492     -1.904586237214
 C        12.152395318560      2.218105858477      3.250421454679
 H        12.707967796112      2.024157291144      4.184436626424
 H        12.880988441913      2.562344596119      2.498078416072
 H        11.446978286691      3.045201734458      3.442283358777
 C        12.422254535406     -0.165883670072      2.548270823419
 H        13.160020108631      0.105693500706      1.775325958591
 H        12.980536587253     -0.394520123190      3.472834122102
 H        11.915021771727     -1.090652532048      2.222567300883
 C        10.485994652300      0.518125858081      3.933056772040
 H         9.740385476652      1.292909319162      4.180366044083
 H         9.945673080269     -0.412531670120      3.689955951011
 H        11.077569923283      0.326369753031      4.843891724592
 C        13.037565996935      2.443315155192     -1.763252073915
 H        13.290764411308      3.186367969262     -0.988007086805
 H        13.420287542456      1.461572809989     -1.437671829953
 H        13.588035320724      2.721927549715     -2.677060867763
 C        11.146708641314      3.815611082066     -2.542991301048
 H        10.128132699119      3.853167296491     -2.953963693400
 H        11.217389052222      4.547901875234     -1.719533602303
 H        11.834651582733      4.145984220492     -3.340553966751
 C        11.322250470857      1.395891900476     -3.195147548116
 H        11.659128662771      0.390956143574     -2.885646202247
 H        10.264372649509      1.329164508845     -3.490831425757
 H        11.907572133976      1.684749259004     -4.085730501875
 C        -9.611856042933      6.296686515815      1.960217419259
 H        -9.548988990600      5.521961347590      1.177450715594
 H        -8.928665175653      6.018354515678      2.781199462292
 H       -10.637082798321      6.272896310491      2.363703513845
 C       -10.328405913756      8.007017585282      0.308345497488
 H       -11.352190083980      7.922923951747      0.710666245081
 H       -10.210262144233      9.028002633283     -0.088657741595
 H       -10.234340449108      7.298410672271     -0.531958513649
 C        -9.467149436535      8.700753014193      2.557796562247
 H        -9.329945187802      9.740778733118      2.221287576851
 H       -10.480544072624      8.621610405328      2.986508359345
 H        -8.740714537154      8.501210918230      3.363869829687
 C        -6.880756072814     11.629636788917     -0.676943420962
 H        -7.826536547335     11.377714630599     -1.185545871628
 H        -7.097717361214     11.812464715610      0.389173190434
 H        -6.521730309776     12.578747607254     -1.107200960107
 C        -4.529237187820     11.049026949470     -0.190882576433
 H        -4.685029574743     11.176107769603      0.894419591341
 H        -3.686253512309     10.360418467475     -0.342981211305
 H        -4.246498668874     12.031898044926     -0.604745850986
 C        -5.583463296186     10.398249798062     -2.382639074845
 H        -4.774169508316      9.689650093544     -2.607313276937
 H        -6.502779037346     10.049800145871     -2.884210582441
 H        -5.315500718732     11.376299220728     -2.817763439815
 C         7.770113339813      3.325649255473     -1.948774319369
 H         6.834681998678      3.090476671499     -1.408567845840
 H         8.257124067357      4.181044368442     -1.447016021571
 H         7.508455108062      3.619158780693     -2.975759239013
196
[Ru(OMe2)(OH)]2+ tBu
 Ru       -0.083769808819      0.122428532692     -0.077131999163
 C        -2.183876414407      0.283229421444      2.142067957301
 C        -2.190476842472      2.017412709580      0.597787646716
 C        -3.252715908213      0.856404348379      2.836711300405
 H        -1.731445993284     -0.654726555109      2.479489177944
 C        -3.804370616067      2.041797621570      2.391921601063
 H        -3.639032632767      0.359227459475      3.728511995940
 H        -4.631850213356      2.491547632582      2.941179553917
 C        -1.520847488947     -2.345949629749     -0.603311639687
 C        -2.187612182991     -0.739112052344     -2.136192086665
 C        -3.058517862293     -1.642664458942     -2.759258548638
 H        -2.092843399484      0.288228499812     -2.503071784887
 C        -3.155386195571     -2.934859311046     -2.283163166678
 H        -3.647304827608     -1.308694404770     -3.615905526359
 H        -3.822237794013     -3.665537052602     -2.748521973043
 C         2.658574418837      0.955779415194      0.393860820037
 C         1.287896065641      1.919716507901      1.996385620967
 C         3.804894282674      1.558446128825      0.948291262649
 C         2.381308968779      2.552811950015      2.602316391029
 H         0.276753956117      2.044286296393      2.397711948108
 C         3.647304316871      2.374487773084      2.081116469098
 H         2.212779890253      3.178359773112      3.481215565590
 H         4.523693670092      2.850859459109      2.528502670785
 C         1.570677206012     -1.181353527452     -2.298122652670
 C         2.746623340643      0.107361447471     -0.765245134902
 C         2.743972480766     -1.474358728950     -2.999160085843
 H         0.604895454925     -1.576540031757     -2.629176198592
 C         3.984498259374     -0.158198560547     -1.407025125869
 C         3.950925096308     -0.966252321291     -2.560847226724
 H         2.691800782606     -2.103247960952     -3.889946529629
 H         4.863347914459     -1.189016036208     -3.114971759540
 C         0.097473280541      2.350050815650     -2.177461435664
 C        -0.286946735475      3.549512719591     -2.791588154227
 H         0.927159799770      1.758116832390     -2.577944326727
 C        -1.339977370047      4.274952267551     -2.271094312989
 H         0.254789185859      3.891090189632     -3.675920021551
 H        -1.668566219361      5.214129941692     -2.723910030288
 C         0.954154859310     -1.895764791332      1.978008188838
 C        -0.675474991970     -2.668882314216      0.515432065004
 C         1.037779085051     -3.147073643561      2.595387777650
 H         1.577743340048     -1.060985260172      2.313812073158
 C         0.231484253337     -4.181159908659      2.163617464718
 H         1.745949494882     -3.293560671518      3.413123297674
 H         0.314028026766     -5.160343229223      2.636068569475
 N         1.570407399942     -0.407529980088     -1.215272172283
 N         1.418800211241      1.140466770999      0.925301925962
 N         0.126416646692     -1.664333804889      0.962079671127
 N        -1.435946029327     -1.077819537290     -1.091199494618
 N        -1.664064056527      0.849601098158      1.055825710525
 N        -0.519051908505      1.871589306183     -1.098874332331
 C        -1.558073809858      2.574219489250     -0.568945453053
 C         5.136032531085      0.450545046160     -0.809181246101
 C         5.055397406349      1.278598354187      0.311375010824
 N         6.475450172608      0.400033242170     -1.124239735786
 C         7.117181894149      1.203284634674     -0.210207687508
 N         6.286776777246      1.732797454309      0.666964100781
 C         8.568581103033      1.435374903292     -0.201989406561
 C         9.256597158413      1.240291759712      1.002950165774
 C         9.258891838957      1.859584765359     -1.348310807414
 C        10.635735208948      1.403298167471      1.074706942554
 H         8.672525182697      0.938290082027      1.876182551522
 C        10.665298422395      1.988185662321     -1.329643444887
 C        11.304339143954      1.753090011482     -0.108995006113
 H        12.391267373105      1.855410754475     -0.065249986593
 C        11.459444980994      2.335178708068     -2.594816186807
 C        11.431503157995      1.191202971814      2.361782663721
 C         7.096043899985     -0.443578865740     -2.124799265586
 H         6.726193698461     -1.474371198816     -2.023284605175
 H         6.891784898870     -0.074428599344     -3.141412158185
 H         8.181716732259     -0.455750972799     -1.966937240121
 C        -0.673964488022     -3.960269618216      1.105868293228
 C        -2.374396543643     -3.308782849911     -1.176724326961
 C        -3.282985611082      2.659837855457      1.237756631735
 C        -2.000459779382      3.787444583220     -1.131185818089
 C        -3.718775422118      3.886489356748      0.637219504284
 C        -3.104813150013      4.433691442652     -0.490571102322
 N        -4.728314519252      4.765482507073      0.959855570372
 N        -3.697969341804      5.604879429571     -0.844310168138
 C        -5.744439971551      4.578823675558      1.974992549344
 H        -6.539583501602      5.321550349202      1.834287859015
 H        -6.189343967691      3.577873921295      1.875865971291
 H        -5.325464090831      4.699475932707      2.985546774880
 C        -4.656880095481      5.788448737886      0.042436971790
 C        -5.554394366048      6.952281395540      0.044932157326
 C        -5.759325592776      7.726509456373      1.197812328481
 C        -6.196291055229      7.291222836566     -1.153624972911
 C        -6.700268798227      8.779409567004      1.195153745402
 C        -7.089355016497      8.355700946848     -1.211374556449
 H        -5.983162427954      6.678693288594     -2.033573842715
 C        -7.333592193874      9.056327628309     -0.019608548674
 H        -8.057566523262      9.874126626394     -0.051519098917
 O        -5.064572713105      7.438616773501      2.337107849007
 C        -7.815329743252      8.762608839277     -2.492911900810
 C        -7.038614474362      9.558026053941      2.472119587688
 O         8.567682684242      2.121336251907     -2.495775350938
 C        -1.583340146564     -4.907437000333      0.529907200034
 C        -2.378062887006     -4.605278152360     -0.573249242902
 N        -3.107808963070     -5.691858512175     -0.938147450127
 C        -2.783277023176     -6.657056628731     -0.087327784591
 C        -3.357533907110     -7.998998801424     -0.165949376280
 C        -2.648002724810     -9.125809632713      0.286864376438
 C        -4.640880402683     -8.162618026778     -0.742644342809
 C        -3.203181665755    -10.395991991972      0.257482787695
 H        -1.624858263531     -8.986280009663      0.638319564783
 C        -5.247572490155     -9.444047266501     -0.761487285231
 C        -4.508284281592    -10.510445877827     -0.252577794127
 H        -4.959676057089    -11.505768458123     -0.268708957292
 N        -1.876396232670     -6.219192139877      0.849894547879
 C        -1.494787987520     -6.884812509012      2.082891120639
 H        -1.535392679044     -6.163212408952      2.910475913705
 H        -2.211556101889     -7.683653821039      2.306616756493
 H        -0.483493411817     -7.316229591211      2.020777005329
 O        -5.298417904429     -7.121827492717     -1.270802460093
 C        -2.464143474770    -11.639393999550      0.750373005218
 C        -6.655775805981     -9.646244741498     -1.334764320980
 H        -4.675861886456     -6.357739890286     -1.338424722227
 C        -7.666488959309     -8.787057387580     -0.566348508528
 H        -7.441296181804     -7.713456378499     -0.636844873318
 H        -8.681788583072     -8.948447792474     -0.968910137554
 H        -7.683516499028     -9.066529558900      0.501695020576
 C        -6.675117249439     -9.283844034794     -2.824274345056
 H        -7.685493229451     -9.446476621512     -3.238873486375
 H        -6.400091292575     -8.234570371319     -3.001895249559
 H        -5.975912448046     -9.924095178887     -3.390098534058
 C        -7.114981523121    -11.097718307897     -1.215733218058
 H        -6.470276829602    -11.790519942308     -1.782471699786
 H        -7.152447500887    -11.441022471732     -0.167890224774
 H        -8.133875225970    -11.190372984267     -1.627426371568
 C        -3.256510901196    -12.283654007954      1.891294890118
 H        -4.264226415158    -12.598354396824      1.573422594452
 H        -2.732519723331    -13.181393616705      2.263389852074
 H        -3.371917497734    -11.584383737418      2.737740483676
 C        -1.070012211209    -11.304085681644      1.270041798852
 H        -0.429781595860    -10.865039174209      0.485884136583
 H        -1.102640471570    -10.599824995243      2.119835509596
 H        -0.573370447803    -12.223305466983      1.623259015952
 C        -2.321310855135    -12.641141952477     -0.398373793174
 H        -1.786998805970    -13.544967946173     -0.056888292131
 H        -3.299851432983    -12.963849951250     -0.791029181275
 H        -1.748326035144    -12.205425015110     -1.235274456218
 C        12.202262944438      2.469190465827      2.702915768921
 H        12.772171332761      2.332752170217      3.638441871737
 H        12.922903334238      2.744863111387      1.915512148065
 H        11.514989756200      3.320852245367      2.847121383924
 C        12.418922554389      0.037788208991      2.164001502865
 H        13.139568682264      0.241690918302      1.354888608917
 H        12.997664216122     -0.133589582322      3.088401498889
 H        11.889691806913     -0.899205169024      1.917973750101
 C        10.526839455855      0.850278596630      3.541074658471
 H         9.796380663417      1.651267682011      3.746645961891
 H         9.970243563440     -0.088404037455      3.379456722535
 H        11.136753312839      0.717818404820      4.450375031204
 C        12.960738922851      2.397134789645     -2.320279220911
 H        13.221301140311      3.189089960761     -1.597660545420
 H        13.358674770875      1.440767717066     -1.941798942024
 H        13.491653109138      2.622574317804     -3.259948525433
 C        11.044073846412      3.701893371577     -3.150791622651
 H        10.017430649958      3.705805798804     -3.542836315783
 H        11.124793707158      4.486545501917     -2.378038268791
 H        11.713491460452      3.984554840608     -3.981762531233
 C        11.229122717394      1.246855780024     -3.649599806136
 H        11.578451795895      0.265983548130     -3.282160507391
 H        10.167101689359      1.154793277014     -3.922365294325
 H        11.797340769194      1.481688899775     -4.566751809941
 C        -7.406955952068      7.894960136840     -3.678496288094
 H        -6.326891253265      7.967826774950     -3.891800051571
 H        -7.653841124085      6.831709421629     -3.518523709425
 H        -7.945095629128      8.225115501100     -4.582818798231
 C        -7.481319066689     10.219018144637     -2.826695660814
 H        -7.992806578997     10.524753293529     -3.755995683630
 H        -7.800083655882     10.912522851315     -2.031185598475
 H        -6.396171292126     10.352833646447     -2.978436228154
 C        -9.326365420800      8.619950519423     -2.290823818931
 H        -9.700144217343      9.264776842130     -1.478375744916
 H        -9.864089984796      8.903239238671     -3.212445591356
 H        -9.597458916006      7.577736804751     -2.048214293844
 C        -8.104543614283     10.622246195754      2.219387072605
 H        -7.766097213685     11.391610891983      1.504659200644
 H        -9.047109174002     10.191663001769      1.841870705283
 H        -8.336523030519     11.135108942121      3.167507926783
 C        -7.595318572009      8.587265349688      3.520290794555
 H        -8.520503236711      8.107299228710      3.155769603895
 H        -6.873188877662      7.796418639762      3.774715394047
 H        -7.844979467251      9.132617478622      4.447353682550
 C        -5.802364427093     10.275689123830      3.025429078373
 H        -5.041187592477      9.578168936323      3.402337195417
 H        -5.337067765585     10.916538853016      2.255938735565
 H        -6.095591724927     10.927258336605      3.866874051683
 C         7.681031773818      3.223472121763     -2.468713965249
 H         6.742441528803      3.005418158701     -1.927031570928
 H         8.155653124400      4.106627145119     -2.004641385236
 H         7.425626979886      3.465285192112     -3.510719802732
 C        -3.666087935715      7.648263666882      2.297704526869
 H        -3.133254535989      6.874293531233      1.715407585842
 H        -3.422400886076      8.637061230452      1.869167197047
 H        -3.299400516220      7.610983403773      3.333748132632
196
[Ru(OMe2)(OH)]3+ tBu
 Ru       -0.087319415950     -0.015013962064      0.000292027772
 C        -2.340677779991      0.110506985745      2.061981734531
 C        -2.203452062101      1.914226215672      0.593639202778
 C        -3.430436250147      0.692047871083      2.715654812450
 H        -1.936507841910     -0.852850557501      2.385230542190
 C        -3.916848557603      1.910726039509      2.287543350590
 H        -3.883137439148      0.173661275315      3.562355410620
 H        -4.762482482159      2.361658624258      2.807505771434
 C        -1.559683870055     -2.464686494587     -0.550772560272
 C        -2.219416325190     -0.812542271719     -2.050879793082
 C        -3.103034347069     -1.697110470562     -2.683186291968
 H        -2.114341720522      0.220724117346     -2.396307582353
 C        -3.212202140911     -2.994656225542     -2.226048860488
 H        -3.692228548384     -1.342288907802     -3.530488437617
 H        -3.893065559628     -3.706569516637     -2.700036577055
 C         2.653702424931      0.847867184756      0.494611177095
 C         1.237005086647      1.853660110628      2.042631141744
 C         3.777745344862      1.508043156270      1.023750521993
 C         2.311908733110      2.534473746343      2.629502018338
 H         0.217237218976      1.972182644273      2.422407191820
 C         3.583550854740      2.368406630174      2.119173891040
 H         2.122613561669      3.191204749989      3.480321216705
 H         4.441937125890      2.891874948466      2.548469093269
 C         1.621320975600     -1.448859495507     -2.088008962229
 C         2.767982911658     -0.047038100183     -0.620604222947
 C         2.807045781558     -1.755715243394     -2.761270943867
 H         0.666078215396     -1.880444536433     -2.401790173552
 C         4.013177855734     -0.315356928351     -1.242692280493
 C         3.997214823471     -1.192821750302     -2.346935265519
 H         2.775544728231     -2.436545273470     -3.613457781465
 H         4.915440406892     -1.427748861124     -2.886305610923
 C         0.270590821024      2.271394536052     -2.013144095615
 C        -0.046288428903      3.499726589745     -2.608215516574
 H         1.111250043611      1.671796386931     -2.376503269589
 C        -1.109710489087      4.236322783005     -2.127312603720
 H         0.558423065342      3.854934640066     -3.444417068571
 H        -1.379705010947      5.200291695356     -2.566540860116
 C         0.950511385369     -2.072973654084      2.007393579170
 C        -0.712907325946     -2.813813131693      0.552360672751
 C         1.023099870285     -3.333981312117      2.606490310511
 H         1.587532569775     -1.248726577493      2.342161207585
 C         0.200310227121     -4.350722825753      2.166741671827
 H         1.737031797210     -3.500294259111      3.414696460772
 H         0.278677046207     -5.337197703058      2.624783060822
 N         1.609804436383     -0.612141265125     -1.054634493205
 N         1.408645095933      1.035557677172      1.009052608487
 N         0.108308440789     -1.830549575288      1.008100905578
 N        -1.469448825349     -1.190482747861     -1.020062163461
 N        -1.747234018447      0.713012702182      1.036119809332
 N        -0.433330228262      1.784066210790     -0.995462634853
 C        -1.488750479917      2.490602651288     -0.506968580740
 C         5.143176115121      0.363699432939     -0.683514492229
 C         5.035195811538      1.245147510641      0.395912339146
 N         6.478720776234      0.359506708218     -1.011634126332
 C         7.090324201732      1.241385963918     -0.150643128996
 N         6.245287449071      1.773599276228      0.711696154016
 C         8.524512859074      1.558145656654     -0.188599127982
 C         9.246747330051      1.488070827771      1.010226814076
 C         9.162794656783      1.948852761256     -1.376669899135
 C        10.613265472039      1.743882084495      1.037462226047
 H         8.700642983358      1.209681565989      1.915278800261
 C        10.558282227926      2.163117596578     -1.401069024910
 C        11.234392566163      2.052553880417     -0.182975436017
 H        12.312971732216      2.226335776570     -0.172573691880
 C        11.303220342302      2.467732450780     -2.706375236449
 C        11.444368483132      1.689833066263      2.318486571879
 C         7.129878838113     -0.504980078473     -1.974972553181
 H         6.823585166776     -1.547568278059     -1.804855070746
 H         6.885343775850     -0.207570052502     -3.005901554574
 H         8.216723318260     -0.443396725299     -1.840281902153
 C        -0.717587008406     -4.112094577295      1.121828929946
 C        -2.430502109165     -3.404688440693     -1.131362950102
 C        -3.314066195253      2.562269830400      1.191379677661
 C        -1.859772517220      3.734858228599     -1.049158956135
 C        -3.678559783819      3.821927425451      0.616079119399
 C        -2.981715454074      4.391232274860     -0.453358455125
 N        -4.678739573478      4.718066183962      0.911583329813
 N        -3.517843153475      5.590864940950     -0.795849497358
 C        -5.758507352367      4.523220280111      1.858204092251
 H        -6.522583623088      5.294800350229      1.703007693699
 H        -6.224951089198      3.541450803307      1.690246696281
 H        -5.395569766506      4.591070619178      2.894814617554
 C        -4.522856751656      5.771440016794      0.039884260613
 C        -5.386650245909      6.959864079654      0.035956508351
 C        -5.637162641576      7.692581107376      1.206827211746
 C        -5.950275815730      7.362183880929     -1.182078876899
 C        -6.552739271403      8.767170442186      1.195986352715
 C        -6.812682126562      8.451438216857     -1.244728994290
 H        -5.703169181628      6.778653413956     -2.072785885288
 C        -7.107988402326      9.109171897572     -0.040121788914
 H        -7.809904843573      9.945749077158     -0.078282089183
 O        -5.011034067889      7.342390970552      2.368034390181
 C        -7.453898582991      8.930344371969     -2.546217753936
 C        -6.946926782811      9.500108310867      2.483767034015
 O         8.432605266814      2.094432330716     -2.520516617737
 C        -1.641807575633     -5.039584785592      0.541537384993
 C        -2.445738126149     -4.709923890403     -0.549387264543
 N        -3.190636326118     -5.780347659169     -0.924021445338
 C        -2.867241203580     -6.763475647170     -0.092663943442
 C        -3.456943649130     -8.096724834362     -0.184808243942
 C        -2.750562433298     -9.237401734210      0.237855855051
 C        -4.752528533378     -8.237443078928     -0.739766980493
 C        -3.319652413095    -10.500648057381      0.199961641721
 H        -1.719863880208     -9.113356094937      0.572398045705
 C        -5.372932914020     -9.512163398162     -0.766427697680
 C        -4.635357780349    -10.593336691519     -0.287470799622
 H        -5.097936596268    -11.583397388110     -0.309613174364
 N        -1.945404320829     -6.351496992678      0.842242741732
 C        -1.553271963824     -7.042889566572      2.058300127182
 H        -1.580912287480     -6.336852255209      2.899707193002
 H        -2.272298096476     -7.841597326983      2.274752075083
 H        -0.545504113456     -7.478503809335      1.974369130449
 O        -5.409832706050     -7.182036367116     -1.238298848793
 C        -2.585973505562    -11.758517236267      0.662753137310
 C        -6.793408660652     -9.691807978861     -1.316356665918
 H        -4.783013069885     -6.423198866017     -1.308699923212
 C        -7.781410556945     -8.834810805133     -0.516616376411
 H        -7.548526050510     -7.762199906931     -0.576141991307
 H        -8.805420727403     -8.981830999765     -0.902167340368
 H        -7.780852652781     -9.129555479534      0.547424661980
 C        -6.836277775354     -9.306919624018     -2.799718332137
 H        -7.855824816919     -9.453028236829     -3.197571714330
 H        -6.553625297352     -8.257968239917     -2.967269810783
 H        -6.154587734516     -9.945897877091     -3.387880342059
 C        -7.264339575741    -11.140495461935     -1.210206302429
 H        -6.636338230592    -11.830855325314     -1.798241420828
 H        -7.286334530828    -11.498590309061     -0.166898813155
 H        -8.291205205351    -11.217478770262     -1.604874415781
 C        -3.365074000820    -12.407897586239      1.809862039724
 H        -4.382248631690    -12.706248478182      1.506746339348
 H        -2.845234812214    -13.316552330577      2.160572870099
 H        -3.456209959060    -11.718293127465      2.667114873008
 C        -1.178971956788    -11.445162554517      1.161005702134
 H        -0.548041999637    -11.004226757136      0.370377925769
 H        -1.188457935883    -10.750375618680      2.019169428904
 H        -0.686696116997    -12.373968573761      1.494618776437
 C        -2.475856192325    -12.746819341358     -0.501073530581
 H        -1.945888467479    -13.660870870020     -0.180813070669
 H        -3.465071045426    -13.053373138823     -0.879667606105
 H        -1.913234235880    -12.306898566274     -1.342777796218
 C        12.060457370058      3.067613957736      2.576855583910
 H        12.662008196171      3.050610983078      3.502361409167
 H        12.723983104875      3.386263318261      1.755942818019
 H        11.277172463573      3.836129369391      2.696665564008
 C        12.561017958602      0.653669661456      2.165309663877
 H        13.250392447250      0.901079313673      1.341355817546
 H        13.159975417126      0.599020693983      3.090957850996
 H        12.146862932960     -0.350978958166      1.971094719339
 C        10.600400116829      1.307591479665      3.529560272720
 H         9.789782895142      2.032535771980      3.715396556127
 H        10.148143713372      0.307200823564      3.419892892917
 H        11.234711288506      1.285163494139      4.431508771634
 C        12.803500959400      2.635491840079     -2.474696571672
 H        13.032225505249      3.489985956884     -1.815343556584
 H        13.265361016635      1.732534280694     -2.041558255800
 H        13.299877537542      2.824723841506     -3.440857630012
 C        10.794712779953      3.765610300896     -3.343801816266
 H         9.761529833107      3.681905809646     -3.708928840484
 H        10.844883642387      4.605817975455     -2.629094163490
 H        11.428183938896      4.027794042833     -4.208935289536
 C        11.115285424098      1.296747807282     -3.677885807308
 H        11.530617876305      0.366008676311     -3.253197020094
 H        10.054848499382      1.124347488247     -3.916340769810
 H        11.648501151872      1.499549416375     -4.623234609011
 C        -7.004918484808      8.097826321238     -3.742054141821
 H        -5.913221943390      8.147324274183     -3.894211068836
 H        -7.289261938127      7.036872202182     -3.638893307779
 H        -7.483398533570      8.478715654821     -4.659813419882
 C        -7.059066034519     10.387610471731     -2.800783480824
 H        -7.507675160639     10.745668011999     -3.743722091910
 H        -7.401655163899     11.059045653437     -1.996268732788
 H        -5.963583375138     10.492784694200     -2.886447797888
 C        -8.977280478628      8.827137637726     -2.432820530484
 H        -9.376776241219      9.448975714634     -1.614723865237
 H        -9.454133432467      9.165353484383     -3.369247911790
 H        -9.291717667742      7.784801627161     -2.250589176637
 C        -7.980354769982     10.592581592118      2.217450831074
 H        -7.590844466889     11.384317717181      1.555135501988
 H        -8.906612994263     10.194159707886      1.770534105981
 H        -8.257003766023     11.070152925394      3.171969703225
 C        -7.575359815800      8.499021165856      3.460538875957
 H        -8.488042131369      8.052073055388      3.028629404435
 H        -6.881919634023      7.684692873519      3.720753177362
 H        -7.864852455801      9.012203719914      4.394337374130
 C        -5.730719305694     10.172030702489      3.130632549648
 H        -5.003755842739      9.445992053070      3.520894905045
 H        -5.212854223453     10.832481604104      2.413084387356
 H        -6.058186146267     10.796604168365      3.979859675861
 C         7.485189177991      3.145112923666     -2.541558645688
 H         6.578354477302      2.915748919493     -1.952237030691
 H         7.922348777060      4.084933933854     -2.159315378054
 H         7.183942068100      3.294681133985     -3.588575535931
 C        -3.609328650846      7.528191623744      2.413097400042
 H        -3.058431668923      6.772024057898      1.824212889698
 H        -3.327049921497      8.531003360663      2.045318680022
 H        -3.299810391333      7.436393320872      3.464332494073
196
[Ru(OMe2)(ImNH+O•)]3+ tBu
 Ru       -0.117078800721      0.113130786265     -0.073282361533
 C        -2.213901444815      0.288200954369      2.148853031251
 C        -2.209709741771      2.022985080673      0.604930072097
 C        -3.274337159114      0.871411377660      2.848034190437
 H        -1.769349636093     -0.654029779617      2.484664365129
 C        -3.815433362062      2.062521657327      2.405985123528
 H        -3.661873505776      0.377883296426      3.741293193275
 H        -4.635904782181      2.520449410621      2.958915789010
 C        -1.552705728571     -2.357317260686     -0.593890522249
 C        -2.216397274401     -0.755335280728     -2.130650905667
 C        -3.082588823346     -1.658541706275     -2.757738399397
 H        -2.121647578794      0.271782535371     -2.497592690403
 C        -3.180721681569     -2.951637435174     -2.284001250540
 H        -3.668574430291     -1.325950310592     -3.616366502156
 H        -3.848311323487     -3.676169212959     -2.757753460490
 C         2.624475849040      0.951814990808      0.391252892877
 C         1.254668335467      1.916741213170      1.994334091892
 C         3.770445044594      1.558753160159      0.941573652960
 C         2.348037733567      2.553785375840      2.596411086362
 H         0.244212113338      2.040321193133      2.397568376412
 C         3.613078028611      2.377342101511      2.072721702986
 H         2.179860373975      3.181113757821      3.474059654491
 H         4.489232376044      2.857246197374      2.516760794837
 C         1.536779196964     -1.193055964122     -2.294972481282
 C         2.712401116926      0.100911159336     -0.765997664255
 C         2.709275588899     -1.483419901858     -2.998470205360
 H         0.571662871929     -1.590952668980     -2.624575022105
 C         3.949589659945     -0.161937948344     -1.410267518730
 C         3.915524085173     -0.971487232793     -2.563115635046
 H         2.656984405828     -2.112760363358     -3.888887900419
 H         4.827317692513     -1.191896368811     -3.119208072385
 C         0.068661916908      2.333779254608     -2.180986395490
 C        -0.308377835790      3.536247566091     -2.794057071855
 H         0.891530563718      1.734832462678     -2.584991465850
 C        -1.351986936568      4.271315361533     -2.268581829076
 H         0.232107471219      3.872520309934     -3.681139704255
 H        -1.674100929973      5.213442030843     -2.719908678817
 C         0.918001141669     -1.896954638125      1.987760850640
 C        -0.709591753615     -2.677556522531      0.529845222302
 C         1.005343340933     -3.144019191176      2.610072619276
 H         1.539973776608     -1.059766555158      2.320093026324
 C         0.200256108260     -4.182049631096      2.184553628739
 H         1.714997698444     -3.286196864751      3.426912627436
 H         0.290575765960     -5.157932036129      2.660710600957
 N         1.537118163474     -0.418534654836     -1.212803169741
 N         1.385486388815      1.135529981297      0.924874027341
 N         0.090100561907     -1.669774262840      0.969965241170
 N        -1.467324767628     -1.091146666498     -1.081379818766
 N        -1.693209073917      0.850116927572      1.060953873515
 N        -0.546680256919      1.861929256082     -1.099049270953
 C        -1.577268408115      2.573487264471     -0.564609819210
 C         5.100732619914      0.450988443046     -0.816513618246
 C         5.020340675596      1.280984575015      0.302712682348
 N         6.439410041488      0.403750580005     -1.134716591184
 C         7.080994628922      1.210590127248     -0.223709197256
 N         6.251096304065      1.739352918138      0.654492983008
 C         8.531809537300      1.446068821719     -0.219584912956
 C         9.223625334766      1.254047470009      0.983659751573
 C         9.217997276203      1.869371240782     -1.368743661331
 C        10.602769123124      1.418943658005      1.050856632580
 H         8.642720239743      0.952665661979      1.859225579110
 C        10.624255753604      1.999816813663     -1.354609814144
 C        11.267258993346      1.767569933313     -0.135493073370
 H        12.354180749081      1.871296904209     -0.095201652932
 C        11.414188418692      2.345271349665     -2.622830117714
 C        11.402815189739      1.209335521567      2.335662807231
 C         7.060051231296     -0.439946874679     -2.135239639822
 H         6.692821076791     -1.471439217014     -2.031337382105
 H         6.852897972476     -0.072841379983     -3.152002835528
 H         8.146049218231     -0.449373418832     -1.979466510639
 C        -0.704926843651     -3.962594175741      1.128584770490
 C        -2.401895321949     -3.318092636558     -1.174523501967
 C        -3.292966063591      2.676177643742      1.249900813465
 C        -2.011406129768      3.790389397939     -1.125150343521
 C        -3.719484702322      3.907327739499      0.652237222578
 C        -3.106197678154      4.447594059681     -0.479429392311
 N        -4.717147300783      4.797608364784      0.980759455182
 N        -3.688810033454      5.624681218089     -0.830362408296
 C        -5.727629136590      4.624756054245      2.004044073087
 H        -6.515470278089      5.375896787532      1.867078061320
 H        -6.184589702464      3.628749657279      1.910942050922
 H        -5.299644997378      4.743438534913      3.011034737305
 C        -4.640108879679      5.819259162563      0.062258303009
 C        -5.525369237528      6.992342327350      0.069269804046
 C        -5.714632661087      7.769846242672      1.222644266908
 C        -6.172063839489      7.336110177154     -1.125316886671
 C        -6.646213006927      8.831000801056      1.225563452526
 C        -7.055589507961      8.408763165067     -1.177966823828
 H        -5.970618580454      6.720905678000     -2.006152865965
 C        -7.285494015016      9.112285210520      0.014922320100
 H        -8.002208866826      9.936553676998     -0.012761308623
 O        -5.013423852518      7.477471502838      2.356770249154
 C        -7.785989908335      8.821829221775     -2.454993406164
 C        -6.968197402905      9.614479396130      2.503748976833
 O         8.522717645155      2.128058508889     -2.514426430073
 C        -1.613373991746     -4.915228583352      0.551279190170
 C        -2.388962904385     -4.602703455375     -0.554391115083
 N        -3.091442750136     -5.725755352736     -0.874123242267
 C        -2.787896447977     -6.715562428871     -0.020883151711
 C        -3.333701574172     -8.053704990274     -0.123932851504
 C        -2.666104130548     -9.148732217658      0.391848820851
 C        -4.594450035856     -8.234293608657     -0.868814667702
 C        -3.221997658486    -10.441551923202      0.335228837616
 H        -1.674519031791     -9.019132684547      0.824597743987
 C        -5.197103121493     -9.577541064533     -0.863584262001
 C        -4.494818950870    -10.601817680006     -0.270522064564
 H        -4.923479474349    -11.606464513374     -0.277972994289
 N        -1.906652810607     -6.228664103478      0.887837140810
 C        -1.510092632116     -6.872970964510      2.133749532672
 H        -1.539881770026     -6.125958731382      2.937053432805
 H        -2.231888180058     -7.657796830714      2.385662785510
 H        -0.501648400125     -7.305223822749      2.057015313291
 O        -5.100769002828     -7.286519212116     -1.488405823780
 C        -2.509314095545    -11.652166366502      0.912319082150
 C        -6.548407958707     -9.794556272388     -1.532065190877
 H        -3.824704975606     -5.864455455232     -1.582346264545
 C        -7.597492659219     -8.870674513353     -0.899582199526
 H        -7.354833653038     -7.807647144397     -1.038189378201
 H        -8.580318523394     -9.059835778210     -1.363800391354
 H        -7.695405584889     -9.068777399285      0.181845826628
 C        -6.433006385679     -9.514553655088     -3.036721938143
 H        -7.403780683962     -9.714487259373     -3.521894822911
 H        -6.153811991274     -8.472444604929     -3.245160055508
 H        -5.683537769875    -10.177356197388     -3.502601449774
 C        -7.034611551404    -11.231100425659     -1.363281820765
 H        -6.362529457993    -11.960750905336     -1.845311452056
 H        -7.147300730136    -11.510978241567     -0.302210054165
 H        -8.023578205665    -11.335190651430     -1.838576442892
 C        -3.388241623989    -12.264433369895      2.010071512346
 H        -4.363195320024    -12.607173968467      1.628517184622
 H        -2.876056871640    -13.139315555867      2.445190532513
 H        -3.571766844771    -11.539868958749      2.821622596707
 C        -1.157545036694    -11.295536070839      1.520627175726
 H        -0.465842771598    -10.868780441266      0.774715265071
 H        -1.253268227531    -10.580344134230      2.355943709310
 H        -0.686112033731    -12.207133673223      1.922050628058
 C        -2.286954068247    -12.679722566180     -0.203844753315
 H        -1.766533530878    -13.561843967885      0.206067212761
 H        -3.232502538746    -13.029143788630     -0.648660609627
 H        -1.661876142495    -12.260758728910     -1.010594235479
 C        12.175803316416      2.487402657668      2.671334801558
 H        12.748282994059      2.352644746203      3.605519810042
 H        12.894509949027      2.760322690894      1.881224434911
 H        11.489836478329      3.340122035351      2.815434414568
 C        12.388628930980      0.054698291110      2.136959578058
 H        13.106394297230      0.256239591983      1.324694103779
 H        12.970644335970     -0.114948576803      3.059616067228
 H        11.857795471709     -0.882467800660      1.895041459633
 C        10.501882006804      0.871741650156      3.518767315696
 H         9.772466857508      1.673605230325      3.724667452479
 H         9.944344759664     -0.067100782116      3.361293681385
 H        11.114732898624      0.741255482863      4.426367761273
 C        12.916202249556      2.409655539303     -2.352872542689
 H        13.177898542904      3.203439738095     -1.632686568880
 H        13.316453735079      1.454594120117     -1.973553701618
 H        13.444028861133      2.633773563054     -3.294585045816
 C        10.995489285275      3.710286753573     -3.180442830015
 H         9.967786770503      3.712099474901     -3.569706433429
 H        11.077348117249      4.496620770748     -2.409533906842
 H        11.662298943922      3.992052326972     -4.013800485168
 C        11.182099116968      1.254440621675     -3.674637549288
 H        11.533655409370      0.274755984433     -3.306147948768
 H        10.119412079440      1.160585090313     -3.944186641358
 H        11.747411427370      1.488016846577     -4.593897679850
 C        -7.393931874518      7.949386676241     -3.642548927024
 H        -6.314671908308      8.011718456081     -3.863142549925
 H        -7.649943481961      6.888683764524     -3.479959933184
 H        -7.934908249282      8.284031032583     -4.543514663319
 C        -7.439823082689     10.274655739897     -2.791986907259
 H        -7.954459399227     10.584828338252     -3.718063986040
 H        -7.746429202636     10.971702158521     -1.994808328796
 H        -6.354440523711     10.397642454849     -2.951008299848
 C        -9.297005223166      8.694275322255     -2.242924523080
 H        -9.659062512252      9.343487042324     -1.428665005706
 H        -9.837867898409      8.982109687453     -3.161284194273
 H        -9.576818054010      7.654995969396     -1.997606212270
 C        -8.029360198514     10.685131972336      2.258000966498
 H        -7.691799251687     11.451307158546      1.539462322988
 H        -8.977671987474     10.260030072294      1.888732659499
 H        -8.250287005886     11.200855944804      3.207202424700
 C        -7.521896185239      8.650046928485      3.559314586813
 H        -8.453338702943      8.175160286446      3.204154835350
 H        -6.802657278157      7.855271290960      3.809642677360
 H        -7.759992961483      9.199492161498      4.486984480327
 C        -5.722436354432     10.325517108162      3.044014467446
 H        -4.962628067171      9.624316485303      3.416677502065
 H        -5.259615777399     10.960878816865      2.268531543504
 H        -6.004007734361     10.981586496347      3.885938066933
 C         7.634920364065      3.229287156172     -2.486295444899
 H         6.699455333741      3.011826494630     -1.938954621529
 H         8.110928841969      4.114435527173     -2.027501996578
 H         7.373880913807      3.467451582851     -3.527732427719
 C        -3.613199878324      7.672658386650      2.305164902383
 H        -3.092673977448      6.888380117787      1.725445986193
 H        -3.362874059746      8.655303857954      1.866503476123
 H        -3.238976571761      7.640226677631      3.338676747468
147
[Ru(bpy)(OH)2]2+ tBu
 Ru       -0.057203601272      0.137733088098     -0.006529887051
 C        -2.189394344694      0.308694643856      2.180000038908
 C        -2.180453587802      2.033255036633      0.625085030536
 C        -3.295344333052      0.861262599073      2.831817355358
 H        -1.731515402051     -0.619056156249      2.537811885105
 C        -3.849145262495      2.038104189867      2.368439201164
 H        -3.713584313472      0.351033200438      3.701526800368
 H        -4.723201951696      2.453557966779      2.870711694943
 C        -1.480865010728     -2.369365831742     -0.497711692923
 C        -2.136179095967     -0.758402051720     -2.045289477654
 C        -3.000791350020     -1.646072303490     -2.670490559411
 H        -2.026825801420      0.269271494227     -2.406299765965
 C        -3.097875834795     -2.944878864987     -2.180151700233
 H        -3.584774360399     -1.314327181401     -3.531262269398
 H        -3.765794625443     -3.671359650952     -2.648994411121
 C         2.677153335607      1.007719300805      0.446841439097
 C         1.292080334184      2.018164742188      2.007283135081
 C         3.815771499055      1.641017358496      0.982695225156
 C         2.376790419319      2.685075379692      2.591833792768
 H         0.278202325657      2.147145180142      2.400034324325
 C         3.646365041637      2.499841303690      2.081839369850
 H         2.199230659342      3.342995837864      3.444839105482
 H         4.513778998425      3.005286537899      2.514513340370
 C         1.610653226654     -1.197971105049     -2.196821934594
 C         2.775966032474      0.125473809857     -0.685423823053
 C         2.785913883880     -1.488729228797     -2.895520451610
 H         0.648476815995     -1.607117028264     -2.521309846532
 C         4.017909117668     -0.148018466216     -1.316289377675
 C         3.988733606265     -0.966612834671     -2.463379499493
 H         2.738420455917     -2.125724391322     -3.780755761272
 H         4.900267101541     -1.181731753213     -3.021951895574
 C         0.091995924230      2.311061453036     -2.168522635385
 C        -0.321593754337      3.476304681953     -2.827522935048
 H         0.931508112634      1.721342476842     -2.551458325685
 C        -1.388939133485      4.197512130665     -2.331154871046
 H         0.207422809242      3.793946621296     -3.728240597289
 H        -1.740827481066      5.107108768576     -2.824908133181
 C         0.968269427713     -1.785020361773      2.121593444405
 C        -0.621458485285     -2.653863761645      0.659903146132
 C         1.046651638754     -2.982395347997      2.819133677954
 H         1.572027387468     -0.921403127875      2.417703718144
 C         0.250632250987     -4.048913640852      2.412085961982
 H         1.724182328081     -3.066572451958      3.671101178572
 H         0.282833815700     -5.004536827089      2.940626501096
 N         1.603767688930     -0.405410680050     -1.127869103920
 N         1.434023355859      1.200795021053      0.966545590026
 N         0.154065460990     -1.618712774974      1.069272428272
 N        -1.390835772486     -1.106965798546     -0.986584961033
 N        -1.650906682974      0.874403526897      1.102769694226
 N        -0.509377104573      1.861094336280     -1.069366152856
 C        -1.556535694847      2.564520295963     -0.557542113887
 C         5.165419486513      0.474287572724     -0.723655010755
 C         5.068568462710      1.343862143586      0.359916863319
 N         6.511847128079      0.406168943476     -1.026091646551
 C         7.151659090026      1.257791280362     -0.155200851150
 N         6.298097843562      1.815498873699      0.694285058322
 C         8.587903375869      1.527227876011     -0.113632628811
 C         9.382686046064      1.446896607454     -1.271243013070
 C         9.177930528513      1.904692233732      1.117742265641
 C        10.753520518010      1.651148965135     -1.229353985387
 H         8.890363628941      1.249825604927     -2.224336003515
 C        10.580904782945      2.092007862702      1.199355467477
 C        11.316067788172      1.949055168788      0.024054217113
 H        12.397592696530      2.098323706640      0.070886044189
 C        11.256598597623      2.452939339811      2.528053501607
 C        11.646897292146      1.565839626325     -2.466209220217
 C         7.120355140991     -0.572055715660     -1.910510341887
 H         6.598931957418     -1.532644785721     -1.800507958946
 H         7.083422614707     -0.251909109404     -2.963515042799
 H         8.166374859260     -0.728738642350     -1.621625577129
 C        -3.285893462939      2.675418101339      1.243949745212
 C        -2.029256900624      3.743476794231     -1.166119991651
 C        -3.720535088974      3.894540737084      0.626033338432
 C        -3.136048241484      4.393446420065     -0.535683004978
 N        -4.717446787751      4.792826785473      0.954665708672
 N        -3.763467674217      5.533873086543     -0.924605438461
 C        -5.420981928089      4.832491993161      2.224406751558
 H        -5.761044397845      5.855420909924      2.424833108694
 H        -6.289872216278      4.155785272664      2.233995648071
 H        -4.728569387409      4.550544677938      3.028841325692
 C        -4.720554039969      5.752596470073     -0.031673375553
 C        -5.626574798110      6.896647263904     -0.116990458849
 C        -5.191509592698      8.067621553660     -0.785749905883
 C        -6.924486321024      6.844828482088      0.422771843350
 C        -6.023970230619      9.215238929590     -0.812073947189
 C        -7.771291825482      7.942030065100      0.391518364366
 H        -7.271569150295      5.901884348795      0.846347074683
 C        -7.278263970429      9.111312091283     -0.213322768641
 H        -7.932699135866      9.986489280673     -0.230438583686
 O        -3.999543357329      8.113817722866     -1.394643207252
 H        -3.629227687616      7.198308930768     -1.431438583060
 C        -9.181612546455      7.922563717034      0.979337133305
 C        -5.565198235480     10.513211189061     -1.488602199103
 C        -0.591957997804     -3.881813826336      1.320622110171
 H        -1.229407629324     -4.702345184179      0.985455707199
 C        -2.329120549572     -3.309016519157     -1.082340102099
 H        -2.383937507223     -4.323171346691     -0.682664126024
 O         8.431932390160      2.084996162101      2.215527509703
 H         7.479748136018      2.089377518176      1.951495732233
 C        -4.278276841387     11.025344703835     -0.831589104281
 H        -3.451172098455     10.306312292030     -0.915748668595
 H        -3.959845996298     11.967821234590     -1.310427540416
 H        -4.444545642710     11.235809748601      0.239475563674
 C        -6.608372240415     11.621084389321     -1.360175595715
 H        -6.228950621962     12.533770395606     -1.849290033648
 H        -7.561509453773     11.360547615152     -1.850665778905
 H        -6.820689231809     11.877088994315     -0.308228326925
 C        -5.338947603916     10.274414657919     -2.986012610064
 H        -4.562926616372      9.519630718265     -3.175875770552
 H        -6.271835225129      9.939246044687     -3.472191429790
 H        -5.027495765362     11.214162798318     -3.474965355599
 C       -10.202560296166      8.211787549950     -0.124086210120
 H       -11.227486577076      8.197925248389      0.286269533456
 H       -10.044951210198      9.200413186082     -0.586383999514
 H       -10.148130161638      7.452446924538     -0.923469801472
 C        -9.293617769033      8.992893033444      2.068575557019
 H        -9.108775886749     10.006967988615      1.677258618550
 H       -10.306488912023      8.988535469992      2.507969533294
 H        -8.571242053785      8.807517084274      2.882570352883
 C        -9.519502378247      6.572265133798      1.602943367241
 H        -9.495228761070      5.755285202877      0.861577101911
 H        -8.829557143097      6.310647396031      2.424406209483
 H       -10.537966955423      6.601923173179      2.025197971139
 C        12.327131427385      2.917099307289     -2.701290905979
 H        12.959680436020      3.216428892307     -1.849050409790
 H        12.974457136272      2.872369737310     -3.594641481407
 H        11.580561171454      3.713754110854     -2.864208181719
 C        10.852907293932      1.204659287677     -3.717352194643
 H        10.348260258727      0.227379366116     -3.620016746417
 H        10.088096673571      1.963244454745     -3.956346860680
 H        11.532334017550      1.139919534394     -4.583734332765
 C        12.715465881628      0.490366136170     -2.251745571524
 H        13.363539989716      0.411222656016     -3.142048599825
 H        13.366337801172      0.714413516687     -1.390453151738
 H        12.254899197725     -0.498147921620     -2.080053356527
 C        12.772319844282      2.567355702382      2.381918718804
 H        13.232887569096      1.624155877874      2.042173453240
 H        13.067936150824      3.366577137881      1.681418403034
 H        13.213388048423      2.813279428108      3.362313879835
 C        10.744225960589      3.808625176938      3.028082479948
 H        10.968406259227      4.603930731937      2.295814328844
 H         9.659951340886      3.804046375791      3.208582216517
 H        11.246696746043      4.075903156356      3.974296905644
 C        10.982870879714      1.363626552736      3.571505971430
 H         9.909552446784      1.239370139359      3.774222486953
 H        11.384811231967      0.391847409429      3.235015529541
 H        11.481749175905      1.618581558657      4.522868583377
147
[Ru(bpy)(OH)2]3+ tBu
 Ru       -0.117332809490     -0.009635250304     -0.020793775729
 C        -2.355265596013      0.130075583930      2.051715350217
 C        -2.257412428363      1.909257909566      0.552015018459
 C        -3.465001873395      0.693629160862      2.687347211013
 H        -1.932726447149     -0.819639275578      2.391760228146
 C        -3.973355222587      1.897047027520      2.242886889256
 H        -3.920661809160      0.169373525093      3.528782179720
 H        -4.850681642169      2.318798081863      2.734312831677
 C        -1.524623590502     -2.549611737682     -0.478664160877
 C        -2.230810825744     -0.920358000281     -1.998104835801
 C        -3.090557165653     -1.814841240118     -2.619308649211
 H        -2.141689946758      0.113860158672     -2.343906280110
 C        -3.160563750621     -3.118122921431     -2.138738449128
 H        -3.692340337442     -1.483114898474     -3.467091726177
 H        -3.827704747007     -3.847164140755     -2.604323717835
 C         2.604893333689      0.942134673068      0.423165120385
 C         1.163905062856      2.010167582909      1.904013037639
 C         3.715566943159      1.647635661988      0.921815028084
 C         2.223043085197      2.744437615415      2.453362103689
 H         0.142033226688      2.133336290061      2.275301011453
 C         3.500627090414      2.569639599460      1.961664321755
 H         2.017327588684      3.447469837230      3.262215705351
 H         4.345043043954      3.133915618744      2.366150331391
 C         1.622857183802     -1.483232553392     -2.057940578585
 C         2.741926273340     -0.008252108119     -0.641901557182
 C         2.813909199067     -1.788590344246     -2.722976976953
 H         0.676022503364     -1.944599587781     -2.354981342681
 C         3.995500681390     -0.289588861210     -1.241320661195
 C         3.994025982248     -1.196463982558     -2.322160911230
 H         2.794535347051     -2.491817026408     -3.557158102592
 H         4.915884023232     -1.427498686608     -2.857115269996
 C         0.131374028061      2.208966298256     -2.138446220632
 C        -0.232065194679      3.401501368858     -2.778374383950
 H         0.971303883264      1.608151408430     -2.502039331692
 C        -1.297439454796      4.135174020269     -2.297545079943
 H         0.336122397212      3.730443881475     -3.650105230952
 H        -1.602792577108      5.069478257992     -2.775893595580
 C         0.974988643173     -1.914254502442      2.081637841981
 C        -0.640550124752     -2.822953958163      0.659035850777
 C         1.086392780765     -3.107449570810      2.781297233272
 H         1.569882819600     -1.038641727820      2.356893924925
 C         0.301397444603     -4.187552830991      2.392329277591
 H         1.782329722009     -3.176834167356      3.619022139314
 H         0.365221323461     -5.140635926850      2.922235179917
 N         1.595912230053     -0.609979483940     -1.056338077791
 N         1.353031397631      1.137045836010      0.919416925542
 N         0.130982882443     -1.778441828225      1.050262680069
 N        -1.467704298005     -1.283378706863     -0.958477745814
 N        -1.776092256125      0.723893314224      1.012723290880
 N        -0.528818317141      1.755113902793     -1.077524893941
 C        -1.583247557849      2.458864267610     -0.586705732731
 C         5.116727873112      0.412235604269     -0.692299040751
 C         4.982097923410      1.354243197338      0.327147820188
 N         6.464923513656      0.370544473000     -0.983447507516
 C         7.068559386844      1.304550034258     -0.172540626917
 N         6.190498972631      1.890551034213      0.632517951437
 C         8.493995879431      1.623101923998     -0.146009367482
 C         9.294435279093      1.490067049000     -1.295261801382
 C         9.068054727821      2.096572929356      1.059381836510
 C        10.658497115623      1.734188202155     -1.264005620102
 H         8.811139280584      1.218356581059     -2.234584484681
 C        10.465128046752      2.327269415860      1.131226825961
 C        11.207589765157      2.128274381578     -0.031038066754
 H        12.284454420956      2.309750298460      0.008268678487
 C        11.126839732131      2.789546199841      2.435309300105
 C        11.560160951400      1.581750160028     -2.488240712841
 C         7.114854101398     -0.645620485572     -1.793976574355
 H         6.625492436523     -1.613646358320     -1.620079448661
 H         7.077834455481     -0.399143993600     -2.866518462832
 H         8.162367336045     -0.745463603391     -1.486119826783
 C        -3.365714614610      2.558015862284      1.154209018746
 C        -1.999708048113      3.668318544029     -1.172471021812
 C        -3.747890342018      3.806406397122      0.564330573956
 C        -3.108564879435      4.329284159410     -0.559641960542
 N        -4.726759471859      4.721727778550      0.892145825466
 N        -3.685191960627      5.501661167830     -0.925338397062
 C        -5.477862213333      4.734372190020      2.135303778423
 H        -5.801220935045      5.758014312497      2.357917819370
 H        -6.361861130921      4.079532977177      2.086190420462
 H        -4.823412604678      4.408025181175      2.954787652818
 C        -4.665055318973      5.717197412921     -0.056187693711
 C        -5.526712607124      6.895222235304     -0.117968754764
 C        -5.019248341779      8.086846318307     -0.691606527130
 C        -6.848910435158      6.858035451409      0.360499641430
 C        -5.808248891678      9.265021185216     -0.681516863442
 C        -7.654280360781      7.986163120053      0.359744259715
 H        -7.246823640833      5.903989084400      0.708723380642
 C        -7.092317877461      9.170792714575     -0.147944701166
 H        -7.714848792890     10.068931529367     -0.138702414595
 O        -3.797995177921      8.125088908055     -1.240628902642
 H        -3.459178503063      7.202124398625     -1.323562548976
 C        -9.089711608486      7.985457891793      0.883269812015
 C        -5.271810415302     10.586057198709     -1.247381139596
 C        -0.571311783645     -4.045821364082      1.319575258788
 H        -1.199084576957     -4.880160262449      1.001486072094
 C        -2.370854485841     -3.490347888288     -1.057044503130
 H        -2.408608414684     -4.508935850521     -0.667987154522
 O         8.313891386137      2.326363830732      2.142175319017
 H         7.363284437560      2.286809220734      1.879855339706
 C        -4.006035858957     11.007723696538     -0.492614694987
 H        -3.199052151581     10.267033295604     -0.581931835152
 H        -3.631846134644     11.967147970486     -0.890605688202
 H        -4.222373726426     11.154267144800      0.580133972742
 C        -6.283444549384     11.720517643622     -1.098780748291
 H        -5.849580317199     12.647944062683     -1.508345522295
 H        -7.218020215880     11.525656103373     -1.651446972819
 H        -6.540975670114     11.917266889363     -0.044161280877
 C        -4.974331100790     10.437164992760     -2.743878960892
 H        -4.213149945895      9.670280563647     -2.944477749749
 H        -5.890228896261     10.166972101421     -3.298024008408
 H        -4.608503613132     11.395581292246     -3.152150410469
 C       -10.047817179000      8.385889479654     -0.241600984909
 H       -11.090003110779      8.386415900315      0.122783015124
 H        -9.833014069857      9.395431051911     -0.629693785720
 H        -9.985322512288      7.678328262366     -1.086560116473
 C        -9.211157366365      8.987298062231      2.034868366130
 H        -8.969552611982     10.015889552900      1.719828119573
 H       -10.242764649242      8.996379934608      2.428065887955
 H        -8.535094122343      8.720374613265      2.865794010233
 C        -9.505062350082      6.612322409419      1.401027431655
 H        -9.477143786449      5.844779725047      0.608690441091
 H        -8.863157711036      6.270973837804      2.232122438362
 H       -10.539775431011      6.655056559193      1.780343275899
 C        12.254740851422      2.912447788055     -2.788466098854
 H        12.890489965350      3.247711385142     -1.952259631705
 H        12.902880614989      2.815361217870     -3.676912294675
 H        11.517330994923      3.707955923049     -2.993182292614
 C        10.772420424090      1.162820538534     -3.725262736161
 H        10.264790311997      0.192384553287     -3.584885103843
 H        10.010691620808      1.911088053508     -4.003850167868
 H        11.456784666954      1.054885614021     -4.583354977218
 C        12.616692150690      0.509226215125     -2.208367273661
 H        13.276376804010      0.382493233076     -3.084551376615
 H        13.256297647592      0.768854561086     -1.348552098357
 H        12.144782800039     -0.466046647260     -1.996446295692
 C        12.639305941808      2.936139266269      2.284078453500
 H        13.127038933721      1.985817182388      2.007897968434
 H        12.915280813938      3.695860272918      1.533408515866
 H        13.069849021445      3.257652553574      3.247079057921
 C        10.576058230852      4.159291621658      2.848660657003
 H        10.780953617762      4.912824786512      2.068181146913
 H         9.491743005287      4.136664435421      3.027754665040
 H        11.068314550651      4.498769583650      3.776849434158
 C        10.880492075929      1.760626925714      3.544803481128
 H         9.810852601934      1.622184968297      3.757098669300
 H        11.306971953968      0.780276260329      3.268910527373
 H        11.372869014105      2.086964100149      4.477524875721
147
[Ru(bpy)(OH)(ImNH+O•)]3+ tBu
 Ru       -0.053202273256      0.161838024296     -0.025709217723
 C        -2.185798164749      0.308077129543      2.161713328770
 C        -2.183023518293      2.045042398122      0.620289681702
 C        -3.295765086659      0.850158137310      2.815734691388
 H        -1.724274526564     -0.620354068128      2.512778281727
 C        -3.854949659264      2.027301106589      2.360043239474
 H        -3.712991728105      0.331133393650      3.680675309310
 H        -4.732368332980      2.434058732277      2.863614052418
 C        -1.480825207059     -2.338382318682     -0.541152915599
 C        -2.132652127465     -0.710985563123     -2.073252081611
 C        -2.998229034565     -1.591175224561     -2.707724777376
 H        -2.021874824940      0.319917632360     -2.424152496101
 C        -3.097731097490     -2.894327360656     -2.230125248247
 H        -3.581130750845     -1.249913399168     -3.565463685706
 H        -3.766604055992     -3.615057391138     -2.706374893680
 C         2.681841955514      1.023277941782      0.436204318071
 C         1.299195054307      2.026499425537      2.000260795837
 C         3.815921491323      1.652539354434      0.982078899532
 C         2.382505198139      2.684499139432      2.594875655145
 H         0.284761487279      2.155405567660      2.391101707791
 C         3.654111660957      2.500970512368      2.088874124512
 H         2.204754473848      3.333743241351      3.453989801684
 H         4.519025593155      2.997911307557      2.536234297770
 C         1.612293823815     -1.155073423662     -2.226544309021
 C         2.782110721323      0.147501081570     -0.703258642810
 C         2.784213573236     -1.444377659274     -2.928645618430
 H         0.648325592289     -1.556485937436     -2.554933058204
 C         4.019771830391     -0.130209688793     -1.335792037461
 C         3.990416918433     -0.933918531434     -2.491113691022
 H         2.733656871070     -2.070709062494     -3.820924291003
 H         4.898535139095     -1.147113509577     -3.054825104585
 C         0.092217472490      2.354880147027     -2.167997662391
 C        -0.325261732295      3.523614689204     -2.818305037120
 H         0.933724595751      1.770944577451     -2.555446841656
 C        -1.396401522524      4.236023745713     -2.317610858355
 H         0.202997923232      3.850447622771     -3.716134682881
 H        -1.751919033911      5.147631530051     -2.804987792730
 C         0.969317002819     -1.784559897756      2.084049724689
 C        -0.621798873391     -2.635932095629      0.613582462321
 C         1.046822293135     -2.989433271341      2.768699346525
 H         1.573679201596     -0.924993444343      2.390417956108
 C         0.249610666007     -4.050493347393      2.350321661228
 H         1.724257779694     -3.083328689102      3.619690524883
 H         0.280883564785     -5.011821907442      2.868424137457
 N         1.607604078038     -0.372401751134     -1.149377654258
 N         1.439566608240      1.215009319965      0.953107058395
 N         0.155403182817     -1.606511529832      1.033619319424
 N        -1.388754319158     -1.071413769524     -1.017646682289
 N        -1.648790643762      0.885061264806      1.089907966011
 N        -0.508649303502      1.894494844446     -1.073042408865
 C        -1.559631729493      2.588763214908     -0.557007519446
 C         5.171847258707      0.483673531187     -0.733916242543
 C         5.054312587277      1.343488128736      0.346410201297
 N         6.524287350616      0.399754922770     -1.032729443558
 C         7.199618352484      1.224083441722     -0.192912584239
 N         6.310079727279      1.777869263155      0.645909013318
 C         8.621383563235      1.501856099341     -0.149113321816
 C         9.425566058220      1.350070376822     -1.263168404896
 C         9.188903372469      2.016113791403      1.112487452269
 C        10.817403033914      1.557302989672     -1.198070032277
 H         8.976818858048      1.094822740131     -2.222711879868
 C        10.650983774319      2.170915700654      1.184524811219
 C        11.385440823496      1.937675938322      0.044586586326
 H        12.469128766241      2.067974941176      0.082364780476
 C        11.294596389174      2.605179641867      2.494763592221
 C        11.719203965525      1.361317074557     -2.404101693893
 C         7.113421729728     -0.578096190537     -1.938670871845
 H         6.550805553389     -1.515921640740     -1.856742637245
 H         7.098783317014     -0.218915723858     -2.978137321367
 H         8.145378696717     -0.784284687043     -1.633135167711
 C        -3.293083887404      2.676452001864      1.241532501602
 C        -2.036779423123      3.770125285452     -1.157201519998
 C        -3.733171503737      3.897723763217      0.631794969034
 C        -3.148155199395      4.409382084065     -0.524202091376
 N        -4.736551212460      4.787148377493      0.964094364902
 N        -3.780872902625      5.549178489880     -0.905984770661
 C        -5.447092720567      4.810759003599      2.230333784899
 H        -5.795941178720      5.829358944754      2.437536897455
 H        -6.310857016067      4.127467053413      2.229283518892
 H        -4.756888389400      4.526782971807      3.035956871898
 C        -4.742354886175      5.754665807217     -0.014598977065
 C        -5.655357301041      6.893505803441     -0.093321974378
 C        -5.223918908191      8.074499310043     -0.746410130057
 C        -6.956267919482      6.826961212705      0.437565883667
 C        -6.063344219428      9.217159073336     -0.764606034967
 C        -7.810286989885      7.918638741317      0.412382268768
 H        -7.299530940253      5.877008097515      0.848463160224
 C        -7.320937800723      9.097985503790     -0.175700560244
 H        -7.981325047224      9.968765334395     -0.187429709499
 O        -4.028577365510      8.134805142683     -1.347757496923
 H        -3.653180647988      7.222027534593     -1.393996833258
 C        -9.224790760590      7.882711908348      0.989181342776
 C        -5.607883127846     10.526058847276     -1.421928610103
 C        -0.593454833356     -3.870759935387      1.261181116254
 H        -1.232103857944     -4.686873482984      0.917835195258
 C        -2.330243548698     -3.270693455427     -1.135440332158
 H        -2.387201636619     -4.288726161300     -0.746095638864
 O         8.447696902697      2.321679366104      2.058624650788
 H         6.629616769326      2.357972202312      1.432502792739
 C        -4.327587140153     11.036467430899     -0.750682248561
 H        -3.496361313166     10.322604978441     -0.838920381430
 H        -4.011205665949     11.986530670159     -1.215666999799
 H        -4.501447856949     11.232604595988      0.321899164947
 C        -6.657765921722     11.626609503024     -1.285723221623
 H        -6.280003206181     12.547626409239     -1.760279064983
 H        -7.606259856601     11.367661483497     -1.785952309070
 H        -6.878259154865     11.867670454354     -0.231925398960
 C        -5.371249013068     10.307726937282     -2.920852138824
 H        -4.589363962679      9.560275856378     -3.115672238869
 H        -6.299096298814      9.973080731386     -3.416912587664
 H        -5.062796436230     11.255589573165     -3.395822600379
 C       -10.239246397994      8.176752548267     -0.118959934177
 H       -11.267205422089      8.150217059404      0.283069798377
 H       -10.085713615246      9.171826951221     -0.568598744834
 H       -10.172612134471      7.427097085285     -0.926519425106
 C        -9.352972395264      8.940060405809      2.089225202272
 H        -9.172265582209      9.959672649815      1.710598317728
 H       -10.369247484410      8.923699512599      2.520364556997
 H        -8.635828456234      8.750641593370      2.906908915149
 C        -9.557588480720      6.523135946431      1.595086430292
 H        -9.521884183046      5.714748610344      0.844808079228
 H        -8.871861469536      6.257162057968      2.418675623905
 H       -10.579348881259      6.540752144215      2.009976159222
 C        12.476647801572      2.664296293210     -2.684956236529
 H        13.119660465763      2.967543739009     -1.843241030591
 H        13.126201634643      2.529642389945     -3.566361956270
 H        11.778951740366      3.491342377360     -2.900110530413
 C        10.938844800196      0.973552779672     -3.655030194896
 H        10.393606866673      0.022506142744     -3.526836207632
 H        10.215686533133      1.752641457951     -3.949729118164
 H        11.638988236380      0.839705724449     -4.495422644698
 C        12.718721816280      0.241104005189     -2.088701996986
 H        13.377961459337      0.081036725270     -2.958678459257
 H        13.360065640713      0.479293140859     -1.224989632294
 H        12.197302261362     -0.708084421783     -1.877925714952
 C        12.816343815322      2.644868121326      2.387511884574
 H        13.241991911484      1.659958352784      2.131030528253
 H        13.165749661245      3.378350736420      1.641729415784
 H        13.238409453785      2.942941486086      3.361083290433
 C        10.815554251516      4.015761720395      2.864662823171
 H        11.076040229317      4.738409769520      2.072177271447
 H         9.729788892310      4.056079143176      3.029386567125
 H        11.317181560840      4.341376468956      3.792107950321
 C        10.932267175510      1.612533380763      3.607281042558
 H         9.850012948749      1.573979522350      3.795396516436
 H        11.279469319416      0.595568051921      3.355073818350
 H        11.431753791007      1.912765558464      4.544115131316
104
[Ru(bpy)2(OH)]2+ tBu
 Ru        0.017613374475     -0.077581402369     -0.000153347649
 C        -1.298883171190      1.637723363186      2.167924506066
 C         0.057042947116      2.764466991073      0.656267858806
 C        -1.624659594343      2.833473706956      2.814052408037
 H        -1.712303115603      0.683535105866      2.510212683398
 C        -1.085936634703      4.023861623875      2.368271628749
 H        -2.309100250843      2.813150357953      3.664288418708
 H        -1.359995899265      4.954772588702      2.865190501248
 C        -2.805795753426     -0.596516914469     -0.570401274531
 C        -1.964459805208      0.981280062977     -2.060566264071
 C        -3.185479039296      1.082638702786     -2.712695172873
 H        -1.102422561554      1.570693669027     -2.388813936912
 C        -4.249979985494      0.304624964756     -2.267412626973
 H        -3.289286279384      1.763780809835     -3.559593358671
 H        -5.224189035467      0.355332441586     -2.759310656743
 C         2.461322834910     -1.607342194965      0.491497876529
 C         2.244389706054      0.081482487928      2.078410951459
 C         3.423124744850     -0.296969316326      2.706465332459
 H         1.650719749654      0.921389098874      2.453418516956
 C         4.138950003185     -1.375973708146      2.196012248074
 H         3.766747369537      0.252963732460      3.584854661817
 H         5.069853123545     -1.701911769151      2.666027080087
 C         0.087022869251     -2.185246350567     -2.196300254608
 C         1.859896473488     -2.241476407441     -0.689348310444
 C         0.591179306038     -3.271338393948     -2.897988963757
 H        -0.841458564449     -1.696481902218     -2.507885582669
 C         1.776679151870     -3.858077944636     -2.465268459077
 H         0.053396574719     -3.645643583235     -3.771328101504
 H         2.201644753374     -4.715400430971     -2.992596694452
 C         1.839199312523      1.237037458069     -2.087772761790
 C         2.473854423943      2.313290010032     -2.721668732497
 H         1.950640700619      0.217664195769     -2.471833541748
 C         2.306018055661      3.591188130332     -2.226858874581
 H         3.088923947724      2.123100430035     -3.603464790405
 H         2.780064476555      4.453434354237     -2.703161812357
 C        -0.840280231490     -2.143083926487      2.065759225551
 C        -2.494296345845     -1.462174689655      0.575603571418
 C        -1.718801860141     -2.993758753037      2.722201570432
 H         0.201414240331     -2.051478874269      2.389123861702
 C        -3.035418865009     -3.070465886029      2.277961067921
 H        -1.365994315731     -3.583286672331      3.570750374910
 H        -3.755375660602     -3.727110260540      2.772123560057
 N         0.702854318912     -1.678211143512     -1.118285020513
 N         1.769260012505     -0.556293442717      0.998733935352
 N        -1.214300474461     -1.391402528953      1.020310946711
 N        -1.773104259957      0.162113377177     -1.016275715344
 N        -0.486715830360      1.604230502367      1.114415953401
 N         1.070030233732      1.394788304031     -1.012985212873
 C         0.904077973840      2.645152442510     -0.500689174007
 C        -0.203587706371      4.018755323265      1.268978710601
 C         1.505533136174      3.776018670056     -1.086970119055
 C         0.444611562975      5.148974434135      0.669850327962
 C         1.244585099606      5.037136324314     -0.465071164379
 N         0.443428198440      6.492882701225      0.990765122850
 N         1.695655624899      6.261288814150     -0.844825723297
 C        -0.041137632639      7.058039229453      2.237292095097
 H         0.483309683591      7.998712343423      2.442731066869
 H        -1.125131196585      7.250108641005      2.207528724557
 H         0.186556058548      6.367089901736      3.060120784430
 C         1.191393701936      7.126474076315      0.025696569812
 C         1.440913237540      8.564317346542     -0.062299263471
 C         2.632957128097      9.016588004320     -0.679271330682
 C         0.507017263604      9.499537725416      0.418565719979
 C         2.928585809384     10.402950562319     -0.710933999576
 C         0.753919457964     10.863188843748      0.376225442661
 H        -0.444691931615      9.130626314175      0.803319399724
 C         1.981273681730     11.272684018972     -0.173421456802
 H         2.192991339451     12.344625188464     -0.197694691710
 O         3.493992031899      8.153190436584     -1.234165966173
 H         3.060405365493      7.267318354256     -1.288452236170
 C        -0.236419166653     11.904376320259      0.895737582809
 C         4.232185883608     10.922104559615     -1.329984442929
 C         3.652047898202     -2.036767209769      1.075820286941
 H         4.194773181213     -2.885142382836      0.654878314590
 C         2.417003655455     -3.336635487614     -1.348654478411
 H         3.348183360561     -3.778913011199     -0.989572713718
 C        -3.425775342549     -2.296162083870      1.193048515450
 H        -4.453996229286     -2.335967630304      0.829066408618
 C        -4.056815178806     -0.543836539782     -1.184881719027
 H        -4.875312749856     -1.167565472627     -0.820477729003
 C        -0.640389204134     12.843509628471     -0.243819326341
 H        -1.359737063648     13.599208207077      0.117403822675
 H         0.224621041273     13.384240289288     -0.662457462913
 H        -1.120688664715     12.285391463300     -1.066257682627
 C         0.420128123786     12.717240311976      2.014895085172
 H         1.319129485164     13.252814941559      1.667572112331
 H        -0.284350642638     13.472553339938      2.405030447717
 H         0.717645113644     12.066407317630      2.855518758592
 C        -1.500084033223     11.258026429186      1.454022120279
 H        -2.045095816836     10.682916049217      0.685938455414
 H        -1.281388124648     10.581006727336      2.298462230554
 H        -2.184210695328     12.038715321075      1.826727806161
 C         4.349361974209     12.440396484319     -1.216814073709
 H         3.543343612729     12.965764386892     -1.756439986547
 H         4.342381662826     12.783972087490     -0.168403823404
 H         5.305016335923     12.764202080547     -1.661898274783
 C         5.439149504909     10.318769822736     -0.602564461195
 H         5.429677592690     10.597225320050      0.465844939328
 H         5.462893755019      9.221919113175     -0.671541598445
 H         6.375626831378     10.707468802305     -1.039463472966
 C         4.281781548351     10.571565590449     -2.821642746434
 H         4.249236871004      9.486780914486     -2.996363804035
 H         3.434294049747     11.032839008581     -3.358320120894
 H         5.212317061914     10.961765240748     -3.270070691278
104
[Ru(bpy)2(OH)]3+ tBu
 Ru       -0.023443112439     -0.077823704780     -0.040259392162
 C        -1.405469679116      1.652237118175      2.071302949779
 C        -0.034993555923      2.787890009582      0.568039093794
 C        -1.741614065145      2.849627106601      2.708938008581
 H        -1.816443827195      0.697212907205      2.412157608115
 C        -1.202341829735      4.038938126645      2.263276826486
 H        -2.433851382708      2.829321320326      3.552215455951
 H        -1.486297545537      4.969271877394      2.756031166890
 C        -2.868295507195     -0.679025422823     -0.461763792108
 C        -2.143724837768      0.972234250606     -1.948286135254
 C        -3.397350413401      1.048329806731     -2.538308835572
 H        -1.316840588032      1.598499455336     -2.296803555084
 C        -4.411954264215      0.226600146926     -2.059858116232
 H        -3.563498513397      1.745332314497     -3.361355195145
 H        -5.410525873680      0.261115609450     -2.501404404372
 C         2.513493105475     -1.501653253224      0.378188360966
 C         2.302245086089      0.272478260351      1.883267321239
 C         3.522588665665     -0.028689693544      2.471193214643
 H         1.694611271929      1.109982272351      2.239018679421
 C         4.254525931008     -1.104470994479      1.980180017981
 H         3.884872432486      0.579805154094      3.301491426319
 H         5.220152414202     -1.366454851874      2.418719274922
 C        -0.006912933525     -2.291775733921     -2.117647776161
 C         1.874372970182     -2.214495608071     -0.733189554089
 C         0.501710399925     -3.377525322425     -2.815854809516
 H        -0.974482175400     -1.853215140435     -2.379114366464
 C         1.737467027992     -3.893943675601     -2.440741257454
 H        -0.072331692909     -3.805707504478     -3.639211891744
 H         2.164198438917     -4.751308051246     -2.966243161532
 C         1.778521672632      1.241913445915     -2.145525204241
 C         2.414528947362      2.317105936996     -2.779716531432
 H         1.899370961817      0.218531192670     -2.514580511272
 C         2.242927177642      3.595435506945     -2.288823572222
 H         3.037186433181      2.123679911017     -3.654822089239
 H         2.726259579932      4.453555689997     -2.763177815790
 C        -0.690438459170     -2.218999500458      2.010212212497
 C        -2.466241624553     -1.559224669971      0.641195260707
 C        -1.499884473282     -3.112887277686      2.696799676861
 H         0.365747822409     -2.100422917364      2.269730405220
 C        -2.836425382101     -3.223763311007      2.328987681358
 H        -1.076914960998     -3.708481326766      3.507477409889
 H        -3.500559794664     -3.918731956761      2.847919511272
 N         0.665595073024     -1.728184626906     -1.105512885495
 N         1.811313259229     -0.448789410373      0.866529978380
 N        -1.164600938624     -1.461648526556      1.011946211864
 N        -1.889127797166      0.128540546689     -0.939359151866
 N        -0.579988494708      1.630755271653      1.029484249533
 N         1.000055052292      1.417390893619     -1.082173050735
 C         0.819086189882      2.667182137686     -0.577365924502
 C        -0.306101285798      4.041157792149      1.173719590754
 C         1.430589994013      3.793155810267     -1.158008651295
 C         0.351778488358      5.169252738770      0.584861341647
 C         1.171077426859      5.054336310906     -0.538168648086
 N         0.359637343371      6.509742442097      0.911810793793
 N         1.644334851307      6.272870833002     -0.902016301453
 C        -0.148843898933      7.077034258925      2.148229774938
 H         0.373399965347      8.016972020825      2.361887146358
 H        -1.231377399623      7.271008895471      2.094361564563
 H         0.061618853095      6.387014338821      2.976401843457
 C         1.135403732948      7.138756701670     -0.034437323310
 C         1.418229980633      8.570979340696     -0.094596592213
 C         2.652595503219      9.001924006227     -0.638655930328
 C         0.482600114633      9.520537648161      0.353865749249
 C         2.987441183013     10.379515529129     -0.621313437255
 C         0.765725549857     10.877543635844      0.349697883317
 H        -0.497046116612      9.168417615886      0.680640611566
 C         2.033133693496     11.263545140196     -0.121225941973
 H         2.273296103540     12.329603819761     -0.110059182525
 O         3.519597465757      8.126756885877     -1.165520100118
 H         3.068460699473      7.255300831690     -1.264994116389
 C        -0.225081037455     11.935856140319      0.832087850922
 C         4.342156475542     10.873335354461     -1.143950075689
 C         3.746623469673     -1.848260060796      0.921524672662
 H         4.306688245796     -2.694306357303      0.520233238748
 C         2.431178775864     -3.309403927024     -1.387414848349
 H         3.401801856014     -3.701075826816     -1.078520525449
 C        -3.325774046909     -2.440398118408      1.290012384265
 H        -4.372052659085     -2.512858057708      0.988628664359
 C        -4.146707537162     -0.645485947597     -1.010061936226
 H        -4.930455908322     -1.298805985815     -0.623311428638
 C        -0.540092351516     12.904158669511     -0.311100264310
 H        -1.258957192335     13.672536278420      0.023216234127
 H         0.360507077530     13.428829152708     -0.670867317663
 H        -0.987577979445     12.372859569884     -1.169016761856
 C         0.387842295990     12.712003959409      2.000951555969
 H         1.317155180831     13.231334879630      1.713912183399
 H        -0.318937899829     13.477566972790      2.365991248971
 H         0.622580473043     12.039216313004      2.844186091674
 C        -1.534007081810     11.313768871032      1.307108955986
 H        -2.048475224481     10.764659682874      0.499987624958
 H        -1.380835270111     10.618997903556      2.151527682847
 H        -2.218524037119     12.106210812963      1.653261531356
 C         4.495512892195     12.384425222518     -0.985444546918
 H         3.741822181290     12.946666914444     -1.562224595133
 H         4.431446437153     12.703914074783      0.068628310082
 H         5.486895163801     12.689134850843     -1.360282133989
 C         5.480864902468     10.217363051672     -0.354280783188
 H         5.409245168532     10.472403423202      0.717612381425
 H         5.477966616201      9.122007527246     -0.447386283028
 H         6.454834452682     10.587052237301     -0.719774144736
 C         4.479231287821     10.555857657845     -2.637417248398
 H         4.428732200071      9.476870820444     -2.841166572433
 H         3.681853080456     11.053896146689     -3.216247596834
 H         5.447510243988     10.929137018842     -3.014560256597
104
[Ru(bpy)2(ImNH+O•)]3+ tBu
 Ru        0.025502397778     -0.085976774823      0.005311742844
 C        -1.314181791468      1.639905654442      2.147049507419
 C         0.063845687656      2.760112375198      0.653437740116
 C        -1.653419786125      2.836417490559      2.781742442147
 H        -1.731599268375      0.686722220253      2.486786578076
 C        -1.108582001935      4.026310610428      2.341019655546
 H        -2.353048561536      2.819309163140      3.619267267181
 H        -1.396818647344      4.956667787088      2.829231056293
 C        -2.793729511187     -0.610675948981     -0.582632259615
 C        -1.945751202357      0.965956072256     -2.070393572224
 C        -3.162197769039      1.062571170008     -2.731705273980
 H        -1.082796213701      1.556181808251     -2.394562893065
 C        -4.227580348275      0.282520265244     -2.292369610707
 H        -3.261612025665      1.741072798645     -3.581220863425
 H        -5.198147263482      0.328998058832     -2.791777907764
 C         2.455718850023     -1.630416870503      0.519608108662
 C         2.240722418627      0.066453318074      2.098427687838
 C         3.410602626139     -0.320281910630      2.737956886877
 H         1.651176914855      0.912669934521      2.465766756176
 C         4.120758553560     -1.407489763061      2.237307204328
 H         3.751529894747      0.229238214144      3.617615657917
 H         5.044381858067     -1.740400161197      2.716670827256
 C         0.097838020392     -2.199566552288     -2.184676577006
 C         1.857852578690     -2.264901870198     -0.662957080758
 C         0.597448944163     -3.294087907950     -2.876561670459
 H        -0.823401171846     -1.704075216224     -2.506614808116
 C         1.773249703870     -3.890020856355     -2.430723607103
 H         0.063206419645     -3.667846317402     -3.752260004301
 H         2.193887886585     -4.754519274860     -2.949702270716
 C         1.868676017011      1.218013921178     -2.067894179587
 C         2.512916300437      2.287119846194     -2.701587426271
 H         1.979143152387      0.196672596178     -2.446442408156
 C         2.347506778944      3.568842469879     -2.215471575760
 H         3.133901086802      2.091027386799     -3.577456569168
 H         2.830247322596      4.422643578627     -2.698287798684
 C        -0.844513591734     -2.143291955098      2.073990474693
 C        -2.488427378413     -1.472562370008      0.567948886765
 C        -1.726090011632     -2.994228429939      2.726130293137
 H         0.194082901358     -2.047947517691      2.405804914504
 C        -3.038409453447     -3.076825453877      2.270963698511
 H        -1.378577169632     -3.579538446373      3.579724332100
 H        -3.760337203006     -3.734207446590      2.761209097506
 N         0.709598249872     -1.693389522393     -1.104134685602
 N         1.769479065550     -0.571219096279      1.017182299606
 N        -1.212310401979     -1.396899881567      1.022679118042
 N        -1.760263775434      0.149950841668     -1.022748150487
 N        -0.485186977750      1.601344867276      1.105981991357
 N         1.089189560805      1.381459284909     -0.999913452647
 C         0.924677669503      2.632769198287     -0.494881731195
 C        -0.207175778816      4.012769897440      1.259751175317
 C         1.537885597531      3.754450558153     -1.083327846922
 C         0.453998330455      5.142011501467      0.663995684077
 C         1.262443993524      5.003802659365     -0.453264970652
 N         0.452709659343      6.490343497165      0.990528847840
 N         1.700741723107      6.251332750029     -0.782524705843
 C        -0.080710916982      7.047502573764      2.226245612411
 H         0.442574378905      7.980892794913      2.462135993282
 H        -1.161041152995      7.237658147983      2.144657651388
 H         0.118029202732      6.342268004839      3.042267799024
 C         1.196412398008      7.154848315604      0.071662868425
 C         1.432688770417      8.581170295460     -0.034831042326
 C         2.641299297906      9.032764804421     -0.750145768268
 C         0.525003500722      9.502596967828      0.452577139066
 C         2.930750904008     10.476236898926     -0.743837952484
 C         0.777456363622     10.886832021794      0.386562441926
 H        -0.422328927295      9.159732711010      0.868810550861
 C         1.999897139616     11.322462885283     -0.185743994356
 H         2.195040327185     12.397077807778     -0.195247858927
 O         3.361353895392      8.217091383438     -1.344724742732
 H         2.381035123241      6.532100227945     -1.499634019711
 C        -0.205620373705     11.911752291388      0.924759160825
 C         4.220423864968     10.985283746958     -1.374041697482
 C         3.637482552815     -2.068216928232      1.115446382294
 H         4.175760235168     -2.923382292981      0.702742876775
 C         2.409739522070     -3.368758870982     -1.311731264258
 H         3.333360233652     -3.818419020480     -0.942526742037
 C        -3.422295940868     -2.307316706217      1.180277831503
 H        -4.447320097512     -2.351447606158      0.807972034350
 C        -4.040194746337     -0.563024505561     -1.206511456928
 H        -4.859520884563     -1.188545895779     -0.847106269593
 C        -0.588820066694     12.881079328287     -0.199526567021
 H        -1.311571865987     13.621230242453      0.183488567599
 H         0.278532241723     13.437110462630     -0.589818565836
 H        -1.062665709472     12.347422637386     -1.040812983178
 C         0.470461963644     12.686465886292      2.062964878667
 H         1.370930502189     13.225048377563      1.726583618414
 H        -0.233025944928     13.433442762053      2.468303764551
 H         0.760800127775     12.011055017313      2.885626579484
 C        -1.477736523890     11.267838203986      1.464802474620
 H        -2.021838318493     10.708736287677      0.684721279040
 H        -1.273324707086     10.582888590401      2.305743723746
 H        -2.154044483539     12.053239881292      1.839180279150
 C         4.371358363466     12.494107595319     -1.202910151274
 H         3.567566104792     13.055958396211     -1.707442125805
 H         4.389544246664     12.793308495851     -0.141193598116
 H         5.325356513842     12.814254195374     -1.652601784527
 C         5.427758629526     10.317373661745     -0.702943345633
 H         5.443646901698     10.529958026607      0.380062476912
 H         5.432470002494      9.227304969473     -0.843766486683
 H         6.358467575946     10.721673495170     -1.135988922448
 C         4.215899801924     10.683173373569     -2.878756561509
 H         4.176547412745      9.604539601806     -3.085197609090
 H         3.355094499797     11.165560807657     -3.373147876907
 H         5.134666631844     11.088185849536     -3.336636749106
139
[Ru(OMe)(OH)(ImNH+O•)]3+	
Ru        -0.15230        0.07169        0.00935
C         -2.30865        0.17517        2.17210
C         -2.27801        1.95104        0.67851
C         -3.42196        0.70420        2.82801
H         -1.85404       -0.76372        2.50329
C         -3.96950        1.89728        2.39886
H         -3.85275        0.16461        3.67316
H         -4.85173        2.29183        2.90214
C         -1.56059       -2.40048       -0.57741
C         -2.21967       -0.77477       -2.09386
C         -3.06971       -1.67698       -2.74699
H         -2.13139        0.25964       -2.44196
C         -3.15927       -2.97825       -2.29503
H         -3.64767       -1.33498       -3.60780
H         -3.80918       -3.70827       -2.78473
C          2.58220        0.89837        0.53793
C          1.18642        1.82826        2.13943
C          3.72198        1.47397        1.13343
C          2.27208        2.43528        2.78477
H          0.16840        1.94955        2.52389
C          3.54714        2.25855        2.28591
H          2.09057        3.03769        3.67713
H          4.41817        2.71291        2.76549
C          1.54385       -1.23092       -2.18033
C          2.68855        0.07081       -0.63444
C          2.73393       -1.54718       -2.84208
H          0.58459       -1.62535       -2.53054
C          3.93807       -0.19333       -1.25339
C          3.93130       -1.03499       -2.38353
H          2.70247       -2.20159       -3.71529
H          4.85937       -1.29197       -2.89515
C          0.03270        2.30968       -2.07451
C         -0.36175        3.49866       -2.69921
H          0.87215        1.72599       -2.46610
C         -1.43137        4.21242       -2.19632
H          0.18238        3.84350       -3.58027
H         -1.75870        5.14232       -2.66949
C          0.86901       -1.96900        2.05048
C         -0.73002       -2.73306        0.54932
C          0.95710       -3.23053        2.64639
H          1.47919       -1.13453        2.41072
C          0.16920       -4.26500        2.18349
H          1.65510       -3.38431        3.47145
H          0.25639       -5.25230        2.63777
N          1.52173       -0.44631       -1.10570
N          1.33385        1.07690        1.05099
N          0.05491       -1.72874        1.02584
N         -1.48147       -1.12367       -1.04290
N         -1.75656        0.77566        1.11995
N         -0.58535        1.82685       -0.99739
C         -1.63518        2.51852       -0.47930
C          5.07726        0.41957       -0.63729
C          4.98254        1.20874        0.51013
N          6.41843        0.39430       -0.94482
C          7.05123        1.14249        0.02263
N          6.20921        1.64549        0.90208
C          8.51157        1.32539        0.05857
C          9.35530        0.20718        0.13591
C          9.07155        2.61130        0.06596
C         10.73754        0.34720        0.23968
H          8.91122       -0.79543        0.13402
C         10.46295        2.78103        0.16898
C         11.26590        1.64488        0.26063
H         12.35220        1.77486        0.34423
C         11.03996        4.16004        0.17858
H         10.66825        4.74527        1.03627
H         12.13803        4.13063        0.23321
H         10.75586        4.72450       -0.72553
C         11.64197       -0.84169        0.33532
H         11.07835       -1.78604        0.30110
H         12.37544       -0.85455       -0.48844
H         12.22402       -0.82869        1.27218
C          7.02587       -0.17168       -2.13154
H          7.03309       -1.27208       -2.09242
H          6.47885        0.15905       -3.02685
H          8.06055        0.18436       -2.21276
C         -0.72383       -4.03430        1.11721
C         -2.39333       -3.36289       -1.18163
C         -3.38721        2.57034        1.30779
C         -2.08954        3.71787       -1.05883
C         -3.80952        3.81561        0.72601
C         -3.20008        4.33195       -0.40677
N         -4.80646        4.71051        1.08699
C         -5.53952        4.67489        2.34506
H         -5.84471        5.69100        2.61764
H         -6.42386        4.02490        2.27333
H         -4.86785        4.31082        3.13171
C         -4.83509        5.71129        0.17212
C         -5.72381        6.85246        0.08672
C         -5.28846        8.00207       -0.72834
C         -6.97253        6.87719        0.68225
C         -6.14384        9.19278       -0.72991
C         -7.80532        8.01565        0.61475
H         -7.36486        5.99863        1.19908
C         -7.34980        9.16418       -0.07304
H         -7.99553       10.04951       -0.09662
O         -4.25294        7.98063       -1.41003
C         -9.14633        8.01955        1.25104
H         -9.36020        7.08284        1.78393
H         -9.23544        8.86114        1.95941
H         -9.93207        8.17986        0.49196
C         -5.66254       10.37239       -1.48864
H         -4.67678       10.70192       -1.11891
H         -5.51448       10.11875       -2.55220
H         -6.36922       11.21073       -1.41849
O          8.29260        3.72535       -0.01188
C         -1.61326       -4.98095        0.51098
C         -2.39233       -4.66982       -0.60098
N         -3.10097       -5.75861       -0.99799
C         -2.77783       -6.73493       -0.15824
C         -3.33263       -8.08082       -0.28227
C         -2.65618       -9.22607        0.18443
C         -4.57693       -8.24195       -0.93737
C         -3.20496      -10.49691        0.07678
H         -1.65546       -9.12333        0.61387
C         -5.16296       -9.52158       -1.02920
C         -4.47232      -10.61306       -0.51723
H         -4.92902      -11.60717       -0.60365
N         -1.89492       -6.30129        0.80289
C         -1.52786       -6.98241        2.03125
H         -1.59263       -6.27513        2.86957
H         -2.23934       -7.79257        2.22750
H         -0.51067       -7.40048        1.98023
O         -5.24988       -7.22466       -1.48757
C         -2.48177      -11.71401        0.56500
H         -3.05682      -12.23809        1.34745
H         -2.32331      -12.44359       -0.24728
H         -1.49713      -11.46048        0.98629
C         -6.49348       -9.66139       -1.69411
H         -7.26289       -9.05025       -1.19228
H         -6.45903       -9.30959       -2.73933
H         -6.83071      -10.70827       -1.69329
H         -4.65911       -6.43437       -1.50122
C          7.73614        3.98862       -1.28102
H          8.52146        4.07389       -2.05520
H          7.02065        3.20575       -1.59841
H          7.19609        4.94398       -1.21863
N         -3.85377        5.48632       -0.71573
H         -3.63926        6.18836       -1.43793
139
[Ru(OMe)(OH)2]3+	
Ru        -0.12205       -0.01310        0.09218
C         -2.38042        0.06222        2.15498
C         -2.24533        1.89805        0.72714
C         -3.49857        0.60825        2.79188
H         -1.96740       -0.90133        2.46652
C         -3.99467        1.82879        2.38142
H         -3.97122        0.05667        3.60605
H         -4.87984        2.23615        2.87102
C         -1.58801       -2.45497       -0.51832
C         -2.26359       -0.76636       -1.96968
C         -3.14455       -1.63865       -2.62236
H         -2.16700        0.27621       -2.28865
C         -3.24345       -2.94924       -2.20148
H         -3.73941       -1.26418       -3.45714
H         -3.92164       -3.65182       -2.69284
C          2.61767        0.84718        0.59211
C          1.20709        1.80293        2.17718
C          3.74555        1.48268        1.14321
C          2.28570        2.45817        2.78589
H          0.18844        1.91365        2.56191
C          3.55647        2.30244        2.27027
H          2.10016        3.08569        3.65930
H          4.41787        2.80453        2.71857
C          1.58347       -1.40148       -2.03233
C          2.72689       -0.01289       -0.55045
C          2.77120       -1.70680       -2.70311
H          0.62914       -1.83135       -2.35128
C          3.96945       -0.26228       -1.18430
C          3.95990       -1.14338       -2.28506
H          2.74260       -2.39068       -3.55295
H          4.88432       -1.39019       -2.80866
C          0.19877        2.28683       -1.90335
C         -0.15239        3.50015       -2.50929
H          1.04757        1.70107       -2.27006
C         -1.23030        4.21527       -2.02858
H          0.43454        3.85926       -3.35632
H         -1.52819        5.16353       -2.48352
C          0.94278       -2.12497        2.02857
C         -0.73286       -2.82949        0.56982
C          1.02498       -3.40169        2.59199
H          1.58295       -1.30987        2.37942
C          0.20063       -4.40802        2.13237
H          1.74766       -3.58799        3.38794
H          0.28601       -5.40701        2.56108
N          1.56974       -0.57693       -0.98907
N          1.37448        1.01843        1.11710
N          0.09004       -1.85682        1.04475
N         -1.50674       -1.16759       -0.95259
N         -1.78061        0.69317        1.15074
N         -0.48420        1.79479       -0.87359
C         -1.54753        2.48440       -0.37875
C          5.09812        0.41360       -0.62046
C          4.99977        1.24398        0.49926
N          6.42786        0.43641       -0.96735
C          7.05102        1.25633       -0.05704
N          6.21482        1.75288        0.83287
C          8.49741        1.53160       -0.07774
C          9.39304        0.47791        0.17337
C          8.99219        2.83490       -0.24141
C         10.75967        0.69782        0.30721
H          8.99078       -0.53576        0.29046
C         10.37191        3.08606       -0.08892
C         11.21950        2.01759        0.18682
H         12.29272        2.21796        0.29693
C         10.88902        4.47911       -0.24656
H         10.43052        5.16694        0.48361
H         11.98013        4.51360       -0.11331
H         10.64805        4.88625       -1.24284
C         11.71759       -0.42014        0.57807
H         11.19694       -1.38177        0.70122
H         12.44467       -0.53407       -0.24409
H         12.30597       -0.23326        1.49200
C          7.03747       -0.17692       -2.12890
H          7.03989       -1.27428       -2.04208
H          6.49715        0.12020       -3.04057
H          8.07446        0.17084       -2.21467
C         -0.72757       -4.14279        1.10322
C         -2.45522       -3.38472       -1.12138
C         -3.36621        2.52615        1.32771
C         -1.95476        3.71100       -0.93431
C         -3.74261        3.78879        0.76579
C         -3.08270        4.34656       -0.32907
N         -4.74323        4.68189        1.08839
N         -3.66727        5.51811       -0.68302
C         -5.53015        4.65163        2.30823
H         -5.87149        5.66520        2.54773
H         -6.40352        3.98784        2.21496
H         -4.89609        4.31093        3.13798
C         -4.67449        5.69828        0.16385
C         -5.55443        6.86115        0.08731
C         -5.06027        8.04394       -0.51305
C         -6.88513        6.83869        0.55266
C         -5.86395        9.20252       -0.55022
C         -7.70021        7.96102        0.49656
H         -7.30651        5.90610        0.93841
C         -7.15518        9.13845       -0.04184
H         -7.77878       10.04035       -0.08503
O         -3.84201        8.13449       -1.05836
H         -3.45790        7.22817       -1.11445
C         -9.11655        7.93402        0.98196
H         -9.39949        6.93821        1.35544
H         -9.27640        8.65759        1.79952
H         -9.82379        8.20711        0.18051
C         -5.30616       10.44912       -1.15564
H         -4.38565       10.77168       -0.63999
H         -5.02504       10.29177       -2.21095
H         -6.03314       11.27317       -1.11122
O          8.22386        3.90989       -0.53285
C         -1.65000       -5.05872        0.50341
C         -2.45946       -4.70631       -0.57620
N         -3.19493       -5.77291       -0.97898
C         -2.85955       -6.77606       -0.17546
C         -3.43433       -8.11076       -0.31601
C         -2.75562       -9.27437        0.10027
C         -4.70141       -8.24142       -0.93300
C         -3.32263      -10.53557       -0.01939
H         -1.74039       -9.19261        0.49883
C         -5.30526       -9.51207       -1.03555
C         -4.61053      -10.62280       -0.57347
H         -5.08164      -11.60938       -0.66793
N         -1.94135       -6.38046        0.76922
C         -1.54481       -7.09812        1.96786
H         -1.57515       -6.41200        2.82551
H         -2.26056       -7.90416        2.16523
H         -0.53533       -7.52677        1.87278
O         -5.38103       -7.20411       -1.43509
C         -2.59927      -11.77195        0.41689
H         -3.15114      -12.30242        1.21164
H         -2.48422      -12.48800       -0.41442
H         -1.59525      -11.54063        0.80369
C         -6.65866       -9.62144       -1.65836
H         -7.40337       -9.01324       -1.11732
H         -6.65458       -9.24661       -2.69605
H         -7.00810      -10.66415       -1.66956
H         -4.78486       -6.41905       -1.45025
C          7.18494        3.80620       -1.48324
H          7.41105        3.04362       -2.24967
H          6.21324        3.57309       -1.01686
H          7.09734        4.78251       -1.98312
145
[Ru(OMe)3]3+	
Ru        -0.14712       -0.00470       -0.04488
C         -2.44281        0.10872        1.97516
C         -2.27067        1.92532        0.52677
C         -3.56097        0.67499        2.59372
H         -2.04306       -0.85491        2.30331
C         -4.03786        1.89682        2.16409
H         -4.04622        0.13980        3.41144
H         -4.91758        2.32576        2.64496
C         -1.60324       -2.46021       -0.61683
C         -2.26652       -0.80311       -2.11027
C         -3.14936       -1.68685       -2.74503
H         -2.16367        0.23171       -2.45176
C         -3.25742       -2.98575       -2.29131
H         -3.73997       -1.32951       -3.59036
H         -3.93909       -3.69881       -2.76238
C          2.59154        0.83989        0.49575
C          1.15649        1.84507        2.02731
C          3.71511        1.46599        1.06614
C          2.22926        2.49466        2.65220
H          0.13029        1.97626        2.38477
C          3.51023        2.30929        2.17288
H          2.03144        3.14064        3.50930
H          4.36790        2.80518        2.63506
C          1.58908       -1.44226       -2.11224
C          2.71602       -0.04366       -0.62745
C          2.78801       -1.77407       -2.74994
H          0.63643       -1.86399       -2.44669
C          3.97041       -0.32362       -1.22433
C          3.97469       -1.22246       -2.31085
H          2.76980       -2.47030       -3.59004
H          4.90787       -1.49201       -2.80692
C          0.22257        2.27175       -2.06271
C         -0.09936        3.48960       -2.67597
H          1.07010        1.67344       -2.41184
C         -1.17418        4.22223       -2.21472
H          0.50907        3.83916       -3.51185
H         -1.44848        5.17657       -2.67204
C          0.86568       -2.05930        1.98161
C         -0.76143       -2.80936        0.49088
C          0.92450       -3.31646        2.59005
H          1.49167       -1.23198        2.32969
C          0.11750       -4.33851        2.13255
H          1.61237       -3.47422        3.42228
H          0.17256       -5.31880        2.60742
N          1.56230       -0.60147       -1.08235
N          1.33862        1.04025        0.98510
N          0.04473       -1.82173        0.96323
N         -1.51619       -1.18329       -1.08039
N         -1.82369        0.72088        0.97068
N         -0.48614        1.79218       -1.04483
C         -1.54872        2.49767       -0.57109
C          5.09538        0.34191       -0.64085
C          4.98199        1.19251        0.46214
N          6.43466        0.33353       -0.94992
C          7.04797        1.15586       -0.03520
N          6.19688        1.68325        0.82221
C          8.49963        1.40119       -0.01661
C          9.36441        0.33147        0.27254
C          9.02687        2.69223       -0.17676
C         10.73036        0.52376        0.44763
H          8.93722       -0.67225        0.38715
C         10.40620        2.91574        0.01779
C         11.22164        1.83245        0.32994
H         12.29485        2.01136        0.47248
C         10.95792        4.29603       -0.13496
H         10.48897        5.00082        0.57202
H         12.04419        4.30903        0.03650
H         10.76137        4.69804       -1.14301
C         11.65483       -0.61089        0.76180
H         11.11305       -1.56444        0.85231
H         12.42242       -0.73237       -0.02143
H         12.19707       -0.43836        1.70671
C          7.06491       -0.31267       -2.08210
H          7.04375       -1.40804       -1.97513
H          6.55577       -0.02333       -3.01395
H          8.11041        0.01392       -2.14471
C         -0.76544       -4.10867        1.05697
C         -2.47311       -3.39958       -1.20002
C         -3.39158        2.57151        1.10726
C         -1.92789        3.73022       -1.13451
C         -3.74471        3.83397        0.53125
C         -3.05599        4.38748       -0.55139
N         -4.73835        4.73877        0.82359
N         -3.60713        5.57195       -0.92038
C         -5.63844        4.69407        1.95900
H         -6.14730        5.66042        2.05554
H         -6.39696        3.90586        1.83553
H         -5.06707        4.51517        2.88181
C         -4.61361        5.76164       -0.09006
C         -5.55319        6.89305       -0.14835
C         -5.08148        8.21471       -0.11029
C         -6.93055        6.65117       -0.25640
C         -5.98565        9.29136       -0.16947
C         -7.84486        7.69944       -0.33502
H         -7.29121        5.61665       -0.29603
C         -7.34711        9.00714       -0.28161
H         -8.05441        9.84538       -0.31755
O         -3.75159        8.44690        0.06438
C         -9.31480        7.45092       -0.46932
H         -9.55371        6.37818       -0.41591
H         -9.88273        7.96680        0.32272
H         -9.69919        7.83344       -1.43010
C         -5.49943       10.70318       -0.08033
H         -4.64052       10.79086        0.60320
H         -5.16704       11.08551       -1.06143
H         -6.29861       11.37238        0.27188
O          8.29212        3.78025       -0.50347
C         -1.67041       -5.04184        0.45678
C         -2.48647       -4.71023       -0.62825
N         -3.23840       -5.77501       -1.01245
C         -2.90199       -6.74744       -0.18862
C         -3.45927       -8.10916       -0.24719
C         -2.60951       -9.17224       -0.59758
C         -4.83010       -8.35077       -0.06647
C         -3.09720      -10.45640       -0.81242
H         -1.53984       -8.96790       -0.72809
C         -5.35187       -9.64038       -0.29990
C         -4.47836      -10.65781       -0.67161
H         -4.88873      -11.66079       -0.84384
N         -1.95425       -6.35947        0.72814
C         -1.44757       -7.15511        1.82719
H         -1.62526       -6.63881        2.78252
H         -1.97966       -8.11418        1.84986
H         -0.37132       -7.35330        1.70891
O         -5.72375       -7.40964        0.31667
C         -2.19671      -11.59081       -1.19050
H         -2.22213      -12.39340       -0.43380
H         -2.50662      -12.05040       -2.14408
H         -1.15184      -11.26247       -1.29709
C         -6.81547       -9.88544       -0.12410
H         -7.14260       -9.64390        0.90110
H         -7.41644       -9.24842       -0.79456
H         -7.06890      -10.93578       -0.32932
C          7.27418        3.68710       -1.47736
H          7.50152        2.90940       -2.22812
H          6.28672        3.48128       -1.03175
H          7.22108        4.65838       -1.99164
C         -3.02923        8.78122       -1.10381
H         -1.98247        8.94470       -0.80999
H         -3.06912        7.95904       -1.83939
H         -3.40780        9.70502       -1.57665
C         -5.38794       -6.48015        1.32495
H         -4.67385       -6.90981        2.04996
H         -4.96698       -5.54773        0.91282
H         -6.31478       -6.22782        1.86149
142
[Ru(OMe)2(OH)]3+	
Ru        -0.14408       -0.02763        0.01229
C         -2.40723        0.09595        2.06398
C         -2.25465        1.90703        0.60657
C         -3.51400        0.66663        2.69849
H         -2.00463       -0.86747        2.38889
C         -3.99488        1.88829        2.27283
H         -3.98730        0.13499        3.52548
H         -4.86574        2.32098        2.76630
C         -1.59606       -2.49373       -0.52437
C         -2.27701       -0.85234       -2.02703
C         -3.14872       -1.74925       -2.65841
H         -2.18541        0.18178       -2.37384
C         -3.23938       -3.04810       -2.20082
H         -3.74286       -1.40318       -3.50588
H         -3.90957       -3.76992       -2.67509
C          2.59798        0.83668        0.49572
C          1.18753        1.83679        2.05330
C          3.72785        1.47843        1.03573
C          2.26786        2.50027        2.65011
H          0.16834        1.95956        2.43317
C          3.53938        2.32606        2.14214
H          2.08318        3.14879        3.50822
H          4.40205        2.83405        2.58130
C          1.56133       -1.47430       -2.07335
C          2.70663       -0.05292       -0.62439
C          2.74888       -1.79901       -2.73522
H          0.60606       -1.90863       -2.38334
C          3.94969       -0.32374       -1.24819
C          3.93891       -1.23067       -2.32781
H          2.71930       -2.50214       -3.56922
H          4.86335       -1.49300       -2.84369
C          0.19113        2.23468       -2.03030
C         -0.13906        3.45064       -2.64297
H          1.02930        1.63182       -2.39393
C         -1.20229        4.18893       -2.16434
H          0.45377        3.79407       -3.49249
H         -1.48225        5.14210       -2.62061
C          0.90710       -2.06494        2.03485
C         -0.74561       -2.82949        0.58017
C          0.99359       -3.32321        2.63799
H          1.53381       -1.23246        2.36875
C          0.18462       -4.35140        2.19938
H          1.70810       -3.47830        3.44793
H          0.27498       -5.33582        2.65981
N          1.54891       -0.62503       -1.05015
N          1.35388        1.02823        1.01141
N          0.06398       -1.83537        1.03327
N         -1.52202       -1.21929       -0.99587
N         -1.80260        0.70344        1.04768
N         -0.49848        1.76238       -0.99594
C         -1.55066        2.47281       -0.50621
C          5.08035        0.35826       -0.69605
C          4.98330        1.21554        0.40331
N          6.41171        0.36201       -1.03706
C          7.03737        1.19823       -0.14331
N          6.20104        1.72246        0.73049
C          8.48623        1.46044       -0.16383
C          9.37077        0.40416        0.11498
C          8.99432        2.75476       -0.35556
C         10.73900        0.61356        0.24844
H          8.95831       -0.60269        0.25364
C         10.37608        2.99566       -0.20391
C         11.21222        1.92565        0.09913
H         12.28703        2.11801        0.20792
C         10.90758        4.37947       -0.39200
H         10.45310        5.08876        0.31991
H         11.99846        4.40630       -0.25505
H         10.67452        4.76540       -1.39855
C         11.68492       -0.50713        0.54861
H         11.15535       -1.46254        0.68169
H         12.42041       -0.64008       -0.26311
H         12.26432       -0.30984        1.46614
C          7.02142       -0.28695       -2.17914
H          7.01084       -1.38168       -2.06445
H          6.49019       -0.00696       -3.10145
H          8.06294        0.04638       -2.26690
C         -0.73465       -4.12643        1.15259
C         -2.45276       -3.44652       -1.10538
C         -3.36436        2.55784        1.20330
C         -1.93688        3.70394       -1.06800
C         -3.72296        3.81988        0.62984
C         -3.05154        4.36763       -0.46649
N         -4.70641        4.73023        0.93857
N         -3.60328        5.55429       -0.82760
C         -5.58673        4.69149        2.08950
H         -6.08993        5.66010        2.19277
H         -6.35048        3.90612        1.98073
H         -5.00047        4.51211        3.00277
C         -4.59285        5.75106        0.02117
C         -5.52554        6.88906       -0.01912
C         -5.04411        8.20725        0.01732
C         -6.90606        6.65702       -0.10511
C         -5.94166        9.29033       -0.02195
C         -7.81435        7.71188       -0.16342
H         -7.27442        5.62511       -0.14239
C         -7.30675        9.01584       -0.11249
H         -8.00876        9.85904       -0.13222
O         -3.71005        8.42934        0.17231
C         -9.28795        7.47397       -0.27452
H         -9.53473        6.40388       -0.20588
H         -9.84064        8.00352        0.51919
H         -9.68253        7.84851       -1.23438
C         -5.44432       10.69837        0.06567
H         -4.57354       10.77695        0.73516
H         -5.12579       11.08318       -0.91905
H         -6.23280       11.37138        0.43437
O          8.23836        3.83047       -0.67485
C         -1.64366       -5.06750        0.57078
C         -2.44839       -4.75218       -0.52386
N         -3.17132       -5.83566       -0.90301
C         -2.83279       -6.81376       -0.07067
C         -3.39482       -8.15684       -0.18026
C         -2.70827       -9.30350        0.26887
C         -4.65706       -8.31444       -0.80091
C         -3.26354      -10.57236        0.17793
H         -1.69587       -9.20312        0.67044
C         -5.24922       -9.59256       -0.87457
C         -4.54759      -10.68498       -0.38046
H         -5.00951      -11.67777       -0.45241
N         -1.92537       -6.38443        0.86977
C         -1.53051       -7.06746        2.08903
H         -1.57427       -6.36055        2.92909
H         -2.23972       -7.87535        2.30167
H         -0.51606       -7.48790        2.01210
O         -5.34286       -7.29634       -1.33309
C         -2.53126      -11.79127        0.64730
H         -3.08710      -12.31303        1.44498
H         -2.39690      -12.52165       -0.16856
H         -1.53505      -11.54046        1.04210
C         -6.59798       -9.72977       -1.50197
H         -7.35167       -9.11648       -0.97938
H         -6.59164       -9.37903       -2.54804
H         -6.93716      -10.77588       -1.49067
H         -4.75327       -6.50687       -1.36581
C          7.19822        3.71431       -1.62247
H          7.41779        2.93245       -2.37113
H          6.22461        3.50027       -1.15094
H          7.11943        4.67965       -2.14456
C         -3.00288        8.76248       -1.00547
H         -1.95068        8.91736       -0.72683
H         -3.05985        7.94325       -1.74323
H         -3.38172        9.69067       -1.46939
142
[Ru(OMe)2(ImNH+O•)]3+	
Ru        -0.13936        0.06434       -0.01062
C         -2.24620        0.25736        2.20021
C         -2.22889        1.98511        0.64855
C         -3.32531        0.83382        2.87607
H         -1.80102       -0.68059        2.54695
C         -3.86579        2.02047        2.42145
H         -3.73173        0.33560        3.75827
H         -4.71340        2.46179        2.94668
C         -1.57777       -2.40377       -0.53533
C         -2.24068       -0.79798       -2.06846
C         -3.10485       -1.70021       -2.69969
H         -2.14644        0.22993       -2.43330
C         -3.20115       -2.99524       -2.23112
H         -3.68987       -1.36548       -3.55816
H         -3.86613       -3.71936       -2.70918
C          2.60565        0.89407        0.45156
C          1.24075        1.86030        2.05806
C          3.75578        1.48814        1.00773
C          2.33803        2.48575        2.66516
H          0.23066        1.98914        2.46043
C          3.60280        2.30091        2.14372
H          2.17326        3.10986        3.54576
H          4.48210        2.77025        2.59282
C          1.51704       -1.29400       -2.19975
C          2.69009        0.03906       -0.70297
C          2.69381       -1.62191       -2.87928
H          0.55175       -1.69514       -2.52486
C          3.92714       -0.23722       -1.34120
C          3.89943       -1.09927       -2.45520
H          2.64549       -2.29164       -3.74000
H          4.81724       -1.36155       -2.98258
C          0.04319        2.25603       -2.14649
C         -0.34858        3.43876       -2.78777
H          0.87030        1.65511       -2.53858
C         -1.40058        4.17362       -2.27899
H          0.18606        3.75929       -3.68418
H         -1.73428        5.09898       -2.75599
C          0.88771       -1.94857        2.05257
C         -0.73495       -2.72682        0.58777
C          0.98029       -3.19945        2.66664
H          1.50602       -1.11087        2.39063
C          0.18179       -4.23877        2.23208
H          1.68961       -3.34367        3.48343
H          0.27674       -5.21800        2.70052
N          1.51474       -0.48790       -1.14087
N          1.36743        1.08299        0.98530
N          0.06023       -1.71853        1.03519
N         -1.49316       -1.13592       -1.01875
N         -1.71497        0.81544        1.11562
N         -0.56518        1.80388       -1.05235
C         -1.60030        2.51839       -0.53083
C          5.07735        0.39158       -0.76315
C          5.00387        1.20991        0.36511
N          6.41240        0.35879       -1.09594
C          7.06174        1.13507       -0.16622
N          6.23874        1.65898        0.71952
C          8.52256        1.32391       -0.15293
C          9.34068        0.21064        0.10663
C          9.10674        2.59358       -0.28414
C         10.71414        0.33632        0.28020
H          8.86915       -0.77543        0.19911
C         10.49544        2.75023       -0.08869
C         11.26301        1.62448        0.19317
H         12.34349        1.75206        0.33608
C         11.10726        4.10838       -0.20872
H         10.66715        4.81665        0.51312
H         12.19260        4.07054       -0.03473
H         10.93179        4.54162       -1.20774
C         11.58682       -0.84636        0.56389
H         11.00520       -1.77953        0.60784
H         12.36291       -0.96854       -0.21072
H         12.11847       -0.73371        1.52390
C          7.00885       -0.26829       -2.25642
H          6.96525       -1.36585       -2.18200
H          6.49095        0.05818       -3.17096
H          8.06020        0.03729       -2.32858
C         -0.72357       -4.01626        1.17691
C         -2.42309       -3.36450       -1.12191
C         -3.31840        2.64122        1.28041
C         -2.05134        3.71489       -1.12139
C         -3.74574        3.86428        0.66659
C         -3.14914        4.37735       -0.48625
N         -4.73904        4.76305        0.98613
N         -3.75106        5.53427       -0.86880
C         -5.56887        4.74614        2.17356
H         -6.09692        5.70320        2.26059
H         -6.31211        3.93501        2.12947
H         -4.94120        4.62071        3.06805
C         -4.69913        5.74544        0.02194
C         -5.65498        6.86485       -0.01751
C         -5.19531        8.19111       -0.05147
C         -7.03360        6.60938       -0.03393
C         -6.11161        9.25807       -0.09401
C         -7.96162        7.64732       -0.09340
H         -7.38498        5.57111       -0.01402
C         -7.47471        8.95987       -0.11484
H         -8.19082        9.79109       -0.13620
O         -3.86005        8.44105        0.04028
C         -9.43396        7.38084       -0.13722
H         -9.66232        6.32099        0.05108
H         -9.97438        7.98602        0.60911
H         -9.85887        7.64348       -1.12127
C         -5.63449       10.67587       -0.08218
H         -4.73777       10.79388        0.54600
H         -5.36377       11.02619       -1.09375
H         -6.41783       11.35129        0.29307
O          8.42200        3.72134       -0.58349
C         -1.62473       -4.97026        0.59093
C         -2.40316       -4.65363       -0.51143
C         -2.77860       -6.77646       -0.00228
C         -3.31274       -8.11605       -0.13459
C         -2.66469       -9.22941        0.36943
C         -4.55443       -8.28647       -0.91036
C         -3.21235      -10.52495        0.24470
H         -1.68743       -9.13907        0.84966
C         -5.13107       -9.63281       -0.97310
C         -4.45718      -10.68738       -0.40643
H         -4.88117      -11.69562       -0.47776
N         -1.90393       -6.29094        0.91195
C         -1.49909       -6.95063        2.14608
H         -1.53753       -6.21881        2.96285
H         -2.21175       -7.74787        2.38300
H         -0.48585       -7.36944        2.06094
O         -5.09505       -7.34639       -1.51166
C         -2.50278      -11.70993        0.78830
H         -3.12134      -12.20872        1.55505
H         -2.34029      -12.46161       -0.00319
H         -1.53364      -11.44920        1.23525
C         -6.41796       -9.78723       -1.69343
H         -7.19578       -9.14139       -1.25197
H         -6.31912       -9.46271       -2.74336
H         -6.76565      -10.82922       -1.67462
C          7.37877        3.69158       -1.53450
H          7.55897        2.92538       -2.30973
H          6.39441        3.51117       -1.07127
H          7.35224        4.67730       -2.02249
C         -3.20518        8.73618       -1.17704
H         -3.62686        9.63039       -1.66996
H         -2.14859        8.93278       -0.94506
H         -3.26467        7.88089       -1.87240
N         -3.09433       -5.78026       -0.84403
H         -3.82929       -5.91879       -1.55195
136
[Ru(OH)3]3+	
Ru        -0.16445       -0.06593        0.01750
C         -2.45637        0.05874        2.03872
C         -2.26851        1.88228        0.60130
C         -3.57296        0.62847        2.65707
H         -2.06478       -0.90992        2.36158
C         -4.03578        1.85908        2.23845
H         -4.06895        0.08817        3.46488
H         -4.91988        2.28549        2.71366
C         -1.61394       -2.53439       -0.51851
C         -2.28692       -0.89673       -2.02907
C         -3.15645       -1.79497       -2.66157
H         -2.19326        0.13648       -2.37804
C         -3.24973       -3.09255       -2.20086
H         -3.74674       -1.45096       -3.51256
H         -3.91807       -3.81535       -2.67626
C          2.57417        0.81037        0.50848
C          1.15589        1.79985        2.06534
C          3.69957        1.45499        1.05423
C          2.23178        2.46408        2.66900
H          0.13515        1.91796        2.44248
C          3.50547        2.29604        2.16470
H          2.04239        3.10746        3.52987
H          4.36306        2.80458        2.61296
C          1.55970       -1.53439       -2.03683
C          2.69136       -0.08192       -0.60799
C          2.75425       -1.87406       -2.67839
H          0.60769       -1.97550       -2.34716
C          3.93864       -0.34904       -1.22646
C          3.93892       -1.29190       -2.27634
H          2.73490       -2.60217       -3.49099
H          4.86777       -1.57835       -2.77047
C          0.17868        2.18702       -2.03615
C         -0.14426        3.40266       -2.65327
H          1.01056        1.57626       -2.40094
C         -1.20058        4.15072       -2.17487
H          0.44777        3.73757       -3.50666
H         -1.47487        5.10269       -2.63692
C          0.87829       -2.09784        2.04943
C         -0.76852       -2.86703        0.59054
C          0.96354       -3.35483        2.65544
H          1.50347       -1.26423        2.38343
C          0.15675       -4.38459        2.21639
H          1.67552       -3.50772        3.46804
H          0.24633       -5.36792        2.67928
N          1.53840       -0.66833       -1.02836
N          1.32829        0.99564        1.02121
N          0.03835       -1.87107        1.04455
N         -1.53654       -1.26139       -0.99372
N         -1.83262        0.67052        1.03706
N         -0.51089        1.72373       -0.99782
C         -1.55654        2.44319       -0.50834
C          5.06113        0.35703       -0.68647
C          4.95420        1.20189        0.41800
N          6.39110        0.38977       -1.05034
C          7.02644        1.20081       -0.13886
N          6.17023        1.70976        0.73990
C          8.45148        1.51795       -0.10869
C          9.43517        0.63999       -0.60786
C          8.85948        2.73966        0.47801
C         10.78381        0.96833       -0.59679
H          9.13899       -0.34321       -0.98475
C         10.22211        3.10423        0.46741
C         11.14757        2.21942       -0.07152
H         12.20744        2.50369       -0.06483
C         10.62284        4.41776        1.05544
H         10.34267        4.48357        2.12059
H         11.70805        4.57665        0.97379
H         10.11210        5.25723        0.55373
C         11.82928        0.03074       -1.11654
H         11.38709       -0.90762       -1.48407
H         12.39873        0.48217       -1.94681
H         12.56576       -0.22643       -0.33636
C          6.92650       -0.12258       -2.29919
H          7.15788       -1.19698       -2.23490
H          6.19541        0.05017       -3.10109
H          7.83846        0.42703       -2.55851
C         -0.75902       -4.16262        1.16587
C         -2.46816       -3.48844       -1.10086
C         -3.37578        2.54128        1.19416
C         -1.93434        3.67523       -1.07381
C         -3.71060        3.81614        0.63391
C         -3.03933        4.34847       -0.46671
N         -4.67136        4.74834        0.96719
N         -3.58282        5.54100       -0.81715
C         -5.42717        4.76519        2.20723
H         -5.72496        5.79430        2.43821
H         -6.32691        4.13375        2.14765
H         -4.78402        4.41601        3.02690
C         -4.57266        5.76048        0.04066
C         -5.40784        6.95647       -0.02487
C         -4.87637        8.12070       -0.62939
C         -6.73262        6.98338        0.45683
C         -5.63656        9.30878       -0.65600
C         -7.50559        8.13543        0.41135
H         -7.18377        6.06710        0.84823
C         -6.92330        9.29218       -0.13279
H         -7.51328       10.21678       -0.16804
O         -3.66158        8.16575       -1.18804
H         -3.31224        7.24587       -1.24865
C         -8.91567        8.16094        0.91452
H         -9.23214        7.17497        1.28718
H         -9.03713        8.88611        1.73728
H         -9.62177        8.46528        0.12341
C         -5.03952       10.53516       -1.26531
H         -4.10406       10.82440       -0.75681
H         -4.77269       10.36921       -2.32297
H         -5.73631       11.38453       -1.21413
O          8.00741        3.59596        1.05290
C         -1.66528       -5.10532        0.58237
C         -2.46590       -4.79267       -0.51612
N         -3.18670       -5.87730       -0.89590
C         -2.85086       -6.85357       -0.06030
C         -3.41153       -8.19723       -0.16971
C         -2.72606       -9.34266        0.28424
C         -4.67100       -8.35682       -0.79552
C         -3.27989      -10.61210        0.19282
H         -1.71540       -9.24096        0.68986
C         -5.26180       -9.63552       -0.86977
C         -4.56142      -10.72662       -0.37097
H         -5.02215      -11.71992       -0.44352
N         -1.94740       -6.42179        0.88284
C         -1.55642       -7.10216        2.10484
H         -1.60397       -6.39368        2.94337
H         -2.26562       -7.91033        2.31634
H         -0.54128       -7.52175        2.03240
O         -5.35533       -7.34015       -1.33226
C         -2.54867      -11.82971        0.66720
H         -3.10673      -12.34979        1.46444
H         -2.41169      -12.56193       -0.14657
H         -1.55372      -11.57769        1.06441
C         -6.60769       -9.77477       -1.50284
H         -7.36416       -9.16140       -0.98439
H         -6.59711       -9.42545       -2.54936
H         -6.94602      -10.82117       -1.49154
H         -4.76619       -6.55031       -1.36401
H          7.13113        3.15262        1.13963
136
[Ru(OH)2(ImNH+O•)]3+	
Ru        -0.08245        0.11050       -0.01638
C         -2.19350        0.24925        2.18844
C         -2.19076        2.00333        0.66932
C         -3.29822        0.78460        2.85366
H         -1.73248       -0.68459        2.52507
C         -3.85632        1.96937        2.41535
H         -3.71478        0.25554        3.71251
H         -4.73361        2.36722        2.92461
C         -1.52817       -2.35150       -0.55231
C         -2.19447       -0.73580       -2.07635
C         -3.06438       -1.63584       -2.70580
H         -2.10024        0.29313       -2.43892
C         -3.16079       -2.93071       -2.23750
H         -3.65196       -1.29717       -3.56139
H         -3.82622       -3.65914       -2.70837
C          2.67345        0.90020        0.45331
C          1.32187        1.86118        2.07414
C          3.83347        1.45211        1.03148
C          2.42927        2.44605        2.70236
H          0.31252        2.00310        2.47396
C          3.69312        2.24002        2.18644
H          2.27415        3.05300        3.59652
H          4.57859        2.67459        2.65779
C          1.55191       -1.23921       -2.22147
C          2.74650        0.06433       -0.71517
C          2.72574       -1.59483       -2.89168
H          0.57989       -1.61902       -2.55170
C          3.98130       -0.22953       -1.35148
C          3.93949       -1.09886       -2.46045
H          2.66940       -2.26896       -3.74842
H          4.85333       -1.39671       -2.97517
C          0.07297        2.32554       -2.12687
C         -0.34015        3.49950       -2.76768
H          0.90988        1.73988       -2.52081
C         -1.40884        4.21355       -2.26311
H          0.18831        3.83198       -3.66292
H         -1.75166        5.13092       -2.74958
C          0.95278       -1.92138        2.02766
C         -0.68108       -2.68212        0.56284
C          1.03467       -3.17673        2.63729
H          1.57973       -1.09099        2.36800
C          0.22643       -4.20642        2.19965
H          1.74385       -3.32952        3.45294
H          0.30835       -5.18906        2.66495
N          1.56256       -0.43844       -1.15904
N          1.43726        1.10389        0.98594
N          0.12404       -1.68230        1.01451
N         -1.44389       -1.08056       -1.03269
N         -1.65957        0.83569        1.11913
N         -0.52548        1.85838       -1.03193
C         -1.57046        2.55361       -0.50900
C          5.14165        0.37264       -0.76272
C          5.07571        1.15684        0.38689
N          6.47910        0.33001       -1.10523
C          7.15414        1.03727       -0.13803
N          6.32042        1.55737        0.75485
C          8.59966        1.23519       -0.05800
C          9.52246        0.31734       -0.59948
C          9.08999        2.37052        0.63044
C         10.89315        0.52781       -0.53084
H          9.15774       -0.60546       -1.05966
C         10.47803        2.61558        0.68415
C         11.34358        1.69855        0.10062
H         12.42271        1.88982        0.15711
C         10.96915        3.83931        1.38647
H         10.65795        3.84682        2.44499
H         12.06630        3.90670        1.34905
H         10.55124        4.75746        0.93961
C         11.87228       -0.45258       -1.09905
H         11.36518       -1.32198       -1.54434
H         12.49720        0.00928       -1.88246
H         12.56578       -0.82610       -0.32654
C          7.00656       -0.15384       -2.36796
H          7.16852       -1.24279       -2.35487
H          6.30695        0.10356       -3.17439
H          7.95678        0.34749       -2.58471
C         -0.68028       -3.97742        1.14455
C         -2.38077       -3.31123       -1.13256
C         -3.29218        2.62832        1.30636
C         -2.04505        3.73664       -1.10572
C         -3.73420        3.85780        0.70651
C         -3.15330        4.35208       -0.45079
N         -4.73844        4.74660        1.06165
C         -5.43529        4.74142        2.34089
H         -5.73254        5.76374        2.59950
H         -6.32034        4.08893        2.31198
H         -4.74017        4.39691        3.11575
C         -4.80621        5.71586        0.11523
C         -5.73432        6.82207       -0.00229
C         -5.36652        7.93745       -0.89493
C         -6.96838        6.83247        0.62388
C         -6.28048        9.08236       -0.95945
C         -7.85296        7.92648        0.50528
H         -7.30959        5.97351        1.20544
C         -7.46899        9.04341       -0.27204
H         -8.15728        9.89363       -0.34058
O         -4.33997        7.92291       -1.59045
C         -9.17285        7.91785        1.18415
H         -9.35601        6.98351        1.73246
H         -9.24608        8.76235        1.89169
H         -9.98574        8.06646        0.45254
C         -5.87454       10.22782       -1.80919
H         -4.90237       10.63476       -1.48310
H         -5.72990        9.90679       -2.85481
H         -6.62387       11.03102       -1.78445
O          8.29358        3.25077        1.24790
C         -1.58930       -4.92084        0.56261
C         -2.38353       -4.61228       -0.53925
N         -3.10936       -5.69735       -0.91461
C         -2.78189       -6.66918       -0.07144
C         -3.35218       -8.01044       -0.17364
C         -2.67857       -9.15853        0.29023
C         -4.61005       -8.16434       -0.80411
C         -3.24232      -10.42446        0.20426
H         -1.66905       -9.06251        0.70020
C         -5.21058       -9.43861       -0.87394
C         -4.52164      -10.53264       -0.36512
H         -4.98995      -11.52269       -0.43424
N         -1.87893       -6.23579        0.87102
C         -1.49770       -6.91099        2.09829
H         -1.54015       -6.19669        2.93205
H         -2.21441       -7.71165        2.31365
H         -0.48605       -7.34037        2.03297
O         -5.28275       -7.14480       -1.35054
C         -2.52303      -11.64461        0.69059
H         -3.08521      -12.15084        1.49391
H         -2.39430      -12.38667       -0.11558
H         -1.52513      -11.39867        1.08427
C         -6.55429       -9.57061       -1.51344
H         -7.30844       -8.94748       -1.00326
H         -6.53518       -9.22813       -2.56214
H         -6.90182      -10.61398       -1.49741
H         -4.68403       -6.36116       -1.38299
H          7.38142        2.87541        1.27725
N         -3.83462        5.48418       -0.78178
H         -3.65412        6.16442       -1.53369
111
[Ru(bpy)(OH)(ImNH+O•)]3+	
Ru        -0.06183        0.11853       -0.01336
C         -2.18541        0.25532        2.18012
C         -2.18177        2.00646        0.65776
C         -3.29394        0.78902        2.84030
H         -1.72399       -0.67692        2.52079
C         -3.85256        1.97243        2.39898
H         -3.71254        0.26003        3.69821
H         -4.73198        2.36964        2.90507
C         -1.48658       -2.38044       -0.54541
C         -2.15265       -0.74070       -2.05794
C         -3.01497       -1.61878       -2.69952
H         -2.04828        0.29413       -2.39930
C         -3.10517       -2.92770       -2.23581
H         -3.60197       -1.27200       -3.55226
H         -3.77069       -3.64743       -2.71826
C          2.68467        0.94761        0.44590
C          1.31580        1.95503        2.02302
C          3.83378        1.55114        0.99357
C          2.41146        2.59286        2.61957
H          0.30410        2.09362        2.41813
C          3.67797        2.39359        2.10740
H          2.24494        3.23855        3.48404
H          4.55379        2.87552        2.54985
C          1.58167       -1.19360       -2.23553
C          2.76906        0.08331       -0.70111
C          2.75203       -1.49172       -2.93935
H          0.61321       -1.58132       -2.56730
C          4.00648       -0.20037       -1.33632
C          3.96326       -0.99862       -2.49750
H          2.69397       -2.11198       -3.83571
H          4.87094       -1.22070       -3.05957
C          0.08683        2.32812       -2.13441
C         -0.32567        3.50124       -2.77711
H          0.92601        1.74383       -2.52585
C         -1.39632        4.21448       -2.27560
H          0.20485        3.83380       -3.67110
H         -1.73882        5.13126       -2.76342
C          0.96907       -1.84167        2.07808
C         -0.62205       -2.68559        0.60325
C          1.05378       -3.05323        2.75010
H          1.57101       -0.98288        2.39128
C          0.26090       -4.11386        2.32283
H          1.73415       -3.15257        3.59811
H          0.29860       -5.08049        2.83052
N          1.58853       -0.42064       -1.15252
N          1.44497        1.15302        0.96898
N          0.15195       -1.65685        1.03120
N         -1.40341       -1.10796       -1.00843
N         -1.64810        0.84142        1.11218
N         -0.51399        1.86070       -1.04084
C         -1.56027        2.55561       -0.52048
C          5.16408        0.39072       -0.73181
C          5.08219        1.24212        0.36764
N          6.50909        0.30435       -1.03422
C          7.16339        1.12647       -0.14695
N          6.31936        1.68427        0.71286
C          8.60295        1.37118       -0.09089
C          9.43388        1.28504       -1.22605
C          9.17596        1.74461        1.14818
C         10.80469        1.49297       -1.14896
H          8.99021        1.08320       -2.20539
C         10.57046        1.92900        1.25155
C         11.35052        1.79338        0.10977
H         12.43323        1.95072        0.19521
C         11.15554        2.28526        2.57924
H         10.92720        1.51964        3.34018
H         12.24826        2.39345        2.51665
H         10.73534        3.23059        2.96294
C         11.68500        1.40991       -2.35761
H         11.10667        1.18601       -3.26680
H         12.22893        2.35450       -2.52811
H         12.45152        0.62412       -2.24525
C          7.10296       -0.66299       -1.93909
H          6.56325       -1.61599       -1.85555
H          7.07708       -0.31611       -2.98363
H          8.14371       -0.84604       -1.64824
C         -3.28601        2.63077        1.29089
C         -2.03459        3.73774       -1.11934
C         -3.72775        3.85946        0.68896
C         -3.14434        4.35322       -0.46727
N         -4.73267        4.74872        1.04145
N         -3.82463        5.48526       -0.80029
C         -5.43277        4.74443        2.31894
H         -5.73076        5.76693        2.57597
H         -6.31775        4.09193        2.28823
H         -4.73972        4.40062        3.09599
C         -4.79797        5.71774        0.09452
C         -5.72475        6.82486       -0.02561
C         -5.35393        7.93913       -0.91853
C         -6.96007        6.83731        0.59798
C         -6.26637        9.08505       -0.98594
C         -7.84309        7.93234        0.47666
H         -7.30352        5.97934        1.17967
C         -7.45628        9.04815       -0.30088
H         -8.14343        9.89910       -0.37157
O         -4.32599        7.92300       -1.61197
H         -3.64203        6.16532       -1.55191
C         -9.16428        7.92610        1.15299
H         -9.35045        6.99193        1.70056
H         -9.23700        8.77041        1.86083
H         -9.97547        8.07688        0.41995
C         -5.85726       10.22929       -1.83583
H         -4.88568       10.63587       -1.50754
H         -5.71000        9.90706       -2.88071
H         -6.60598       11.03315       -1.81394
C         -0.58612       -3.92681        1.23798
H         -1.22178       -4.74237        0.88791
C         -2.33234       -3.31127       -1.14746
H         -2.38182       -4.33398       -0.76956
O          8.45455        1.93410        2.25910
H          7.49965        1.93837        2.01084
111
[Ru(bpy)(OH)2]3+	
Ru        -0.15506       -0.11292       -0.00938
C         -2.43803        0.01635        2.01770
C         -2.28198        1.82340        0.55683
C         -3.55274        0.58384        2.64130
H         -2.03644       -0.94600        2.34761
C         -4.03011        1.80608        2.21445
H         -4.03565        0.04843        3.46021
H         -4.91177        2.23114        2.69536
C         -1.57096       -2.63755       -0.51433
C         -2.25014       -0.98559       -2.02207
C         -3.10922       -1.86695       -2.66269
H         -2.14999        0.05183       -2.35508
C         -3.19325       -3.17514       -2.19804
H         -3.69964       -1.52122       -3.51287
H         -3.86047       -3.89407       -2.67896
C          2.56555        0.83588        0.45832
C          1.12023        1.87184        1.95767
C          3.67116        1.54548        0.96233
C          2.17497        2.60549        2.51624
H          0.09769        1.98001        2.33242
C          3.45192        2.45006        2.01650
H          1.96619        3.29370        3.33698
H          4.29279        3.01622        2.42574
C          1.59702       -1.56964       -2.04757
C          2.70748       -0.10082       -0.61825
C          2.78941       -1.85947       -2.71700
H          0.65326       -2.03448       -2.34888
C          3.96172       -0.36259       -1.22555
C          3.96519       -1.25987       -2.31452
H          2.77416       -2.55555       -3.55722
H          4.88699       -1.47757       -2.85495
C          0.13787        2.12047       -2.10548
C         -0.19996        3.32705       -2.73272
H          0.97069        1.51098       -2.47096
C         -1.25592        4.07317       -2.25047
H          0.38091        3.65715       -3.59560
H         -1.54046        5.01929       -2.71830
C          0.90919       -2.04844        2.07592
C         -0.69898       -2.93069        0.62790
C          1.01269       -3.25283        2.75743
H          1.50510       -1.17896        2.36821
C          0.22714       -4.32441        2.34654
H          1.70313       -3.33746        3.59828
H          0.28490       -5.28585        2.86183
N          1.56487       -0.70669       -1.03701
N          1.31367        1.01615        0.95890
N          0.07247       -1.89464        1.04115
N         -1.50054       -1.36573       -0.97879
N         -1.82898        0.62129        1.00252
N         -0.53791        1.66393       -1.05550
C         -1.58516        2.37900       -0.56504
C          5.07686        0.34947       -0.67705
C          4.93703        1.27729        0.35482
N          6.42206        0.33674       -0.98343
C          7.01754        1.27286       -0.17006
N          6.13824        1.83209        0.65346
C          8.43272        1.63301       -0.15485
C          9.25765        1.51900       -1.29249
C          8.98405        2.15522        1.03966
C         10.60677        1.84401       -1.25492
H          8.82377        1.20048       -2.24475
C         10.35946        2.46088        1.10464
C         11.13706        2.29364       -0.03432
H         12.20365        2.54593        0.02011
C         10.92549        2.97473        2.38811
H         10.77592        2.25642        3.21216
H         12.00324        3.17365        2.29631
H         10.42616        3.90700        2.70247
C         11.48055        1.72927       -2.46559
H         10.90834        1.41368       -3.35116
H         11.97010        2.68872       -2.70356
H         12.29021        0.99562       -2.31067
C          7.08184       -0.65382       -1.81565
H          6.61782       -1.63505       -1.64633
H          7.02227       -0.39486       -2.88397
H          8.13532       -0.73277       -1.52400
C         -3.38717        2.48121        1.15504
C         -1.97579        3.60350       -1.13778
C         -3.73382        3.75019        0.58808
C         -3.07619        4.27730       -0.52327
N         -4.69058        4.68411        0.92827
N         -3.62324        5.46849       -0.87233
C         -5.43450        4.70475        2.17516
H         -5.72821        5.73480        2.40715
H         -6.33589        4.07482        2.12512
H         -4.78460        4.35564        2.98931
C         -4.60158        5.69305       -0.00279
C         -5.43041        6.89410       -0.05798
C         -4.89690        8.05630       -0.66477
C         -6.74896        6.92985        0.43989
C         -5.64756        9.25066       -0.67756
C         -7.51313        8.08824        0.40769
H         -7.20217        6.01578        0.83417
C         -6.92805        9.24234       -0.13912
H         -7.51082       10.17185       -0.16353
O         -3.68840        8.09407       -1.23741
H         -3.34647        7.17185       -1.30443
C         -8.91661        8.12373        0.92839
H         -9.23635        7.13948        1.30280
H         -9.02194        8.84797        1.75419
H         -9.63006        8.43566        0.14688
C         -5.04717       10.47499       -1.28775
H         -4.10479       10.75513       -0.78694
H         -4.79151       10.31148       -2.34852
H         -5.73694       11.32939       -1.22638
C         -0.63799       -4.16362        1.27028
H         -1.26560       -4.99111        0.93457
C         -2.41747       -3.56550       -1.11258
H         -2.46645       -4.58843       -0.73627
O          8.26098        2.37903        2.14287
H          7.30656        2.28778        1.91330
86
[Ru(bpy)2(ImNH+O•)]3+	
Ru         0.02016       -0.06139       -0.00477
C         -1.34435        1.64525        2.13699
C          0.04705        2.77882        0.66632
C         -1.69077        2.83623        2.77851
H         -1.76509        0.68917        2.46429
C         -1.13889        4.02965        2.35636
H         -2.40096        2.81173        3.60694
H         -1.43167        4.95605        2.84941
C         -2.79191       -0.60844       -0.60415
C         -1.95379        0.98434       -2.08025
C         -3.16799        1.07101       -2.74701
H         -1.09588        1.58580       -2.39710
C         -4.22686        0.27706       -2.31694
H         -3.27069        1.75269       -3.59359
H         -5.19530        0.31512       -2.82117
C          2.46321       -1.58751        0.50583
C          2.23102        0.09890        2.09326
C          3.40409       -0.28003        2.73167
H          1.63296        0.93719        2.46497
C          4.12508       -1.35760        2.22571
H          3.73898        0.26799        3.61459
H          5.05165       -1.68403        2.70387
C          0.11205       -2.16626       -2.20211
C          1.87198       -2.22212       -0.68000
C          0.62108       -3.25400       -2.89776
H         -0.81331       -1.67762       -2.52266
C          1.80183       -3.84146       -2.45376
H          0.09023       -3.62918       -3.77491
H          2.23003       -4.70046       -2.97567
C          1.85202        1.26936       -2.07300
C          2.49095        2.34704       -2.69767
H          1.96445        0.25237       -2.46256
C          2.32385        3.62311       -2.19742
H          3.10970        2.16182       -3.57748
H          2.80334        4.48353       -2.67177
C         -0.83903       -2.13131        2.05538
C         -2.48306       -1.47182        0.54437
C         -1.71545       -2.99176        2.70196
H          0.19728       -2.02691        2.39160
C         -3.02510       -3.08527        2.24120
H         -1.36614       -3.57579        3.55570
H         -3.74292       -3.75037        2.72703
N          0.71910       -1.65880       -1.11952
N          1.76676       -0.53721        1.00810
N         -1.20947       -1.38596        1.00426
N         -1.76432        0.16464       -1.03622
N         -0.50540        1.61587        1.10359
N          1.07565        1.41923       -1.00079
C          0.90874        2.66486       -0.48264
C         -0.22418        4.02449        1.28636
C          1.51740        3.79451       -1.06088
C          0.44436        5.15867        0.71003
C          1.24435        5.03608       -0.41476
N          0.45278        6.50031        1.06215
N          1.68042        6.28793       -0.72901
C         -0.05983        7.03187        2.31749
H          0.49400        7.93906        2.58339
H         -1.13396        7.25768        2.24696
H          0.11836        6.29171        3.10710
C          1.18687        7.17839        0.14581
C          1.42820        8.60283        0.03999
C          2.57857        9.04732       -0.76783
C          0.58333        9.54548        0.59850
C          2.85789       10.48615       -0.81128
C          0.84149       10.92952        0.49024
H         -0.33248        9.24412        1.11289
C          1.99883       11.36428       -0.19621
H          2.19863       12.44047       -0.25362
O          3.28426        8.25586       -1.41039
H          2.35199        6.58693       -1.44963
C         -0.08300       11.92593        1.08604
H         -0.96018       11.45570        1.55118
H          0.44043       12.52810        1.84943
H         -0.42642       12.64262        0.32037
C          4.05733       10.92100       -1.56702
H          4.96836       10.44464       -1.16695
H          3.99069       10.60284       -2.62140
H          4.18035       12.01221       -1.53242
C          3.64877       -2.01703        1.10011
H          4.19531       -2.86479        0.68304
C          2.43351       -3.31885       -1.33267
H          3.36082       -3.76199       -0.96474
C         -3.41173       -2.31658        1.15089
H         -4.43496       -2.36894        0.77470
C         -4.03579       -0.57121       -1.23386
H         -4.85014       -1.20704       -0.88131
86
[Ru(bpy)2(OH)]3+	
Ru         0.00916       -0.06466       -0.00065
C         -1.39031        1.64632        2.11713
C          0.02190        2.78647        0.65516
C         -1.73224        2.84030        2.75825
H         -1.81751        0.69133        2.43801
C         -1.17919        4.03040        2.33218
H         -2.44211        2.81727        3.58672
H         -1.47077        4.95815        2.82535
C         -2.83054       -0.60068       -0.53391
C         -2.01224        1.03597       -1.98661
C         -3.23746        1.13387       -2.63058
H         -1.15909        1.64500       -2.30024
C         -4.28694        0.33089       -2.19726
H         -3.35461        1.83252       -3.46066
H         -5.26390        0.38235       -2.68319
C          2.49238       -1.56401        0.43942
C          2.30036        0.18012        1.98299
C          3.49814       -0.17192        2.58903
H          1.70922        1.02799        2.34246
C          4.20784       -1.25792        2.08765
H          3.86104        0.40560        3.44091
H          5.15538       -1.55907        2.54029
C          0.02805       -2.20192       -2.15606
C          1.86254       -2.22431       -0.70905
C          0.52527       -3.28522       -2.86618
H         -0.91607       -1.72606       -2.43781
C          1.72923       -3.85380       -2.46418
H         -0.03416       -3.67173       -3.71971
H          2.14458       -4.71175       -2.99778
C          1.89108        1.25264       -2.02960
C          2.54171        2.33067       -2.64366
H          2.01599        0.23158       -2.40338
C          2.35761        3.60687       -2.15165
H          3.18314        2.14162       -3.50606
H          2.84852        4.46749       -2.61352
C         -0.77401       -2.21020        1.99496
C         -2.48990       -1.49324        0.57912
C         -1.62959       -3.07924        2.65683
H          0.27732       -2.12197        2.28455
C         -2.95876       -3.14647        2.25303
H         -1.24827       -3.68903        3.47760
H         -3.65866       -3.81950        2.75353
N          0.68258       -1.68685       -1.10619
N          1.81157       -0.50317        0.93961
N         -1.19762       -1.43670        0.98613
N         -1.81700        0.18944       -0.96656
N         -0.54075        1.62897        1.09499
N          1.09056        1.42338       -0.98202
C          0.90077        2.67076       -0.47249
C         -0.26085        4.03739        1.26089
C          1.52176        3.79967       -1.03709
C          0.40270        5.16908        0.68548
C          1.24160        5.05965       -0.42365
N          0.38814        6.51128        1.00530
N          1.70396        6.28197       -0.78664
C         -0.15099        7.07812        2.22819
H          0.36377        8.01925        2.45241
H         -1.23265        7.26723        2.14901
H          0.04321        6.39037        3.06199
C          1.16793        7.14657        0.06708
C          1.42660        8.58153       -0.01715
C          2.62727        9.01681       -0.62737
C          0.51055        9.54676        0.44819
C          2.93371       10.39288       -0.67400
C          0.78132       10.90655        0.38085
H         -0.45677        9.22508        0.84464
C          2.01314       11.30125       -0.16676
H          2.25210       12.37106       -0.21795
O          3.51654        8.17923       -1.17303
H          3.10878        7.28338       -1.22618
C         -0.19826       11.93166        0.86242
H         -1.10670       11.46461        1.27204
H          0.23854       12.56794        1.65084
H         -0.50632       12.61016        0.04869
C          4.22552       10.82519       -1.28726
H          5.08960       10.37716       -0.76768
H          4.30000       10.49901       -2.33862
H          4.33479       11.91915       -1.25649
C          3.70238       -1.96056        1.00004
H          4.24638       -2.81254        0.58912
C          2.40530       -3.31956       -1.37361
H          3.35165       -3.75030       -1.04239
C         -3.39442       -2.34689        1.20260
H         -4.43416       -2.38292        0.87366
C         -4.08312       -0.54560       -1.13761
H         -4.89203       -1.18904       -0.78750
139
[Ru(OMe)(OH)2]2+	
Ru        -0.14549        0.06964        0.00628
C         -2.27305        0.17950        2.20053
C         -2.25846        1.95182        0.69993
C         -3.37237        0.71935        2.87391
H         -1.81919       -0.76176        2.52653
C         -3.92106        1.91277        2.44804
H         -3.79008        0.18626        3.73006
H         -4.79049        2.31842        2.96614
C         -1.56188       -2.39907       -0.57420
C         -2.23481       -0.76738       -2.07786
C         -3.09174       -1.66658       -2.72597
H         -2.14921        0.26838       -2.42263
C         -3.17737       -2.96979       -2.27863
H         -3.67835       -1.32054       -3.57933
H         -3.83237       -3.69760       -2.76484
C          2.59073        0.90838        0.50321
C          1.21000        1.82624        2.12427
C          3.73362        1.49506        1.08167
C          2.29955        2.44201        2.75449
H          0.19639        1.93950        2.52259
C          3.56893        2.27730        2.23716
H          2.12549        3.04246        3.64968
H          4.44265        2.73942        2.70426
C          1.53099       -1.22046       -2.20695
C          2.68738        0.08287       -0.67162
C          2.71335       -1.52256       -2.88870
H          0.56982       -1.62061       -2.54546
C          3.92977       -0.16926       -1.30960
C          3.91338       -1.00269       -2.44542
H          2.67392       -2.17088       -3.76613
H          4.83546       -1.24526       -2.97476
C          0.01627        2.30533       -2.08317
C         -0.39087        3.49289       -2.70514
H          0.85181        1.72229       -2.48441
C         -1.45440        4.20425       -2.18649
H          0.13967        3.83568       -3.59568
H         -1.80075        5.13092       -2.65156
C          0.89246       -1.97857        2.03221
C         -0.72071       -2.73638        0.54338
C          0.98569       -3.24217        2.62273
H          1.50607       -1.14524        2.38948
C          0.19334       -4.27497        2.16317
H          1.69095       -3.39918        3.44103
H          0.28419       -5.26388        2.61327
N          1.51762       -0.44093       -1.12827
N          1.34794        1.07640        1.03331
N          0.06868       -1.73379        1.01623
N         -1.48616       -1.12037       -1.03542
N         -1.73546        0.77506        1.13903
N         -0.58764        1.82522       -0.99820
C         -1.63207        2.51739       -0.46558
C          5.07280        0.45189       -0.70846
C          4.98711        1.24096        0.43960
N          6.41045        0.43563       -1.03283
C          7.04874        1.19273       -0.07998
N          6.21675        1.68920        0.81301
C          8.50786        1.39287       -0.05203
C          9.33429        0.28101        0.18608
C          9.08109        2.67078       -0.14627
C         10.70511        0.41502        0.37402
H          8.87130       -0.71134        0.25008
C         10.46646        2.83549        0.06508
C         11.24234        1.71005        0.32467
H         12.32025        1.84399        0.48053
C         11.06619        4.20205       -0.01354
H         10.61365        4.88642        0.72356
H         12.15043        4.16963        0.16827
H         10.89457        4.66059       -1.00188
C         11.58693       -0.76668        0.63257
H         11.01012       -1.70295        0.67414
H         12.35214       -0.87734       -0.15465
H         12.13196       -0.66193        1.58583
C          7.01914       -0.16032       -2.20330
H          6.97871       -1.25955       -2.15655
H          6.50793        0.18687       -3.11389
H          8.07003        0.15037       -2.25874
C         -0.70899       -4.04009        1.10578
C         -2.40058       -3.35884       -1.17444
C         -3.35913        2.58008        1.34043
C         -2.09821        3.71747       -1.03663
C         -3.78866        3.81931        0.76006
C         -3.20190        4.35269       -0.38521
N         -4.78151        4.71095        1.11674
N         -3.82248        5.50879       -0.73638
C         -5.49352        4.70754        2.38135
H         -5.83014        5.72406        2.61516
H         -6.36475        4.03454        2.35941
H         -4.80881        4.39336        3.18028
C         -4.77912        5.70263        0.16370
C         -5.67097        6.85919        0.11125
C         -5.22048        8.02900       -0.54626
C         -6.97049        6.84441        0.65712
C         -6.03005        9.18383       -0.56173
C         -7.79300        7.96279        0.62472
H         -7.36288        5.92047        1.09140
C         -7.28773        9.12858        0.02632
H         -7.91650       10.02762        0.00055
O         -4.03801        8.10917       -1.16704
H         -3.65487        7.20124       -1.22092
C         -9.17702        7.94192        1.19639
H         -9.42256        6.96123        1.63147
H         -9.29799        8.70084        1.98813
H         -9.93584        8.16857        0.42812
C         -5.51531       10.41776       -1.22849
H         -4.56581       10.75417       -0.77837
H         -5.29928       10.23747       -2.29543
H         -6.24111       11.24114       -1.15777
O          8.38775        3.79919       -0.42260
C         -1.60336       -4.98454        0.50305
C         -2.39321       -4.66852       -0.59978
N         -3.10430       -5.75615       -0.99590
C         -2.77194       -6.73653       -0.16465
C         -3.32555       -8.08269       -0.29161
C         -2.64261       -9.22957        0.16128
C         -4.57546       -8.24207       -0.93637
C         -3.18984      -10.50084        0.05033
H         -1.63829       -9.12745        0.58243
C         -5.15984       -9.52225       -1.03113
C         -4.46238      -10.61570       -0.53271
H         -4.91795      -11.61015       -0.62130
N         -1.88059       -6.30699        0.79041
C         -1.50121       -6.99449        2.01133
H         -1.55944       -6.29223        2.85434
H         -2.20952       -7.80701        2.20945
H         -0.48383       -7.41056        1.94867
O         -5.25528       -7.22259       -1.47381
C         -2.45950      -11.71968        0.52336
H         -3.02851      -12.25345        1.30368
H         -2.30226      -12.44094       -0.29660
H         -1.47366      -11.46632        0.94193
C         -6.49611       -9.66032       -1.68479
H         -7.26194       -9.05346       -1.17240
H         -6.47171       -9.30222       -2.72816
H         -6.83162      -10.70776       -1.68724
H         -4.66608       -6.43103       -1.48773
C          7.35038        3.78230       -1.38035
H          7.54103        3.03430       -2.17069
H          6.36480        3.58412       -0.92707
H          7.31910        4.77813       -1.84712
145
[Ru(OMe)3]2+	
Ru        -0.12195        0.05927       -0.07705
C         -2.26371        0.22104        2.10122
C         -2.22662        1.96654        0.56995
C         -3.35393        0.78766        2.76722
H         -1.82191       -0.72019        2.44367
C         -3.89078        1.97810        2.31787
H         -3.77247        0.27859        3.63751
H         -4.74735        2.41106        2.83536
C         -1.56673       -2.39477       -0.64800
C         -2.19780       -0.77127       -2.17867
C         -3.06878       -1.66260       -2.81932
H         -2.08961        0.25777       -2.53701
C         -3.18511       -2.95643       -2.35219
H         -3.64307       -1.31699       -3.68127
H         -3.85386       -3.67964       -2.82640
C          2.61598        0.87232        0.45059
C          1.22269        1.82332        2.04141
C          3.75705        1.45254        1.03917
C          2.30987        2.43434        2.68024
H          0.20482        1.95230        2.42386
C          3.58465        2.24979        2.18319
H          2.12966        3.04708        3.56583
H          4.45660        2.70784        2.65755
C          1.57091       -1.27526       -2.25045
C          2.72003        0.03306       -0.71385
C          2.75946       -1.59935       -2.91096
H          0.60995       -1.66832       -2.59766
C          3.96851       -0.24057       -1.33079
C          3.95890       -1.08740       -2.45682
H          2.72527       -2.25802       -3.78089
H          4.88558       -1.34662       -2.97005
C          0.09281        2.27911       -2.18159
C         -0.29129        3.46864       -2.81474
H          0.92854        1.68546       -2.56659
C         -1.35468        4.19395       -2.31560
H          0.25776        3.80196       -3.69771
H         -1.68291        5.12416       -2.78692
C          0.84617       -1.97500        1.99857
C         -0.74489       -2.73048        0.48497
C          0.88933       -3.22397        2.62492
H          1.47013       -1.14773        2.35221
C          0.08626       -4.24986        2.16728
H          1.56107       -3.37390        3.47228
H          0.12455       -5.22440        2.65526
N          1.55092       -0.48227       -1.18172
N          1.36770        1.05961        0.96099
N          0.05219       -1.73409        0.95790
N         -1.46422       -1.12373       -1.12536
N         -1.71672        0.79267        1.03131
N         -0.53300        1.81089       -1.10397
C         -1.57971        2.51590       -0.59220
C          5.10969        0.37509       -0.72034
C          5.01662        1.17733        0.41798
N          6.45146        0.34194       -1.02628
C          7.08454        1.10249       -0.07271
N          6.24575        1.61668        0.80368
C          8.54509        1.28863       -0.02783
C          9.35746        0.17126        0.23182
C          9.13201        2.55984       -0.12843
C         10.72723        0.29386        0.43468
H          8.88386       -0.81574        0.30042
C         10.51634        2.71319        0.09780
C         11.27788        1.58295        0.37811
H         12.35522        1.70787        0.54509
C         11.13048        4.07291        0.01192
H         10.67629        4.76941        0.73654
H         12.21218        4.03183        0.20665
H         10.97484        4.52265       -0.98306
C         11.59415       -0.89333        0.71733
H         11.00996       -1.82544        0.74691
H         12.37797       -1.01086       -0.05025
H         12.11606       -0.79022        1.68368
C          7.06963       -0.26943       -2.18374
H          7.02146       -1.36788       -2.12700
H          6.57090        0.07202       -3.10325
H          8.12305        0.03405       -2.23022
C         -0.76908       -4.02341        1.07056
C         -2.42192       -3.34579       -1.23871
C         -3.32794        2.61232        1.19195
C         -2.02408        3.71853       -1.17561
C         -3.74946        3.84079        0.58452
C         -3.13494        4.36970       -0.55144
N         -4.75258        4.73142        0.89653
N         -3.73485        5.52898       -0.93081
C         -5.60632        4.69451        2.06623
H         -6.14367        5.64636        2.15324
H         -6.34204        3.87828        1.99736
H         -4.99659        4.56366        2.97222
C         -4.69982        5.72535       -0.05505
C         -5.66007        6.84101       -0.09819
C         -5.20613        8.16950       -0.10654
C         -7.03709        6.57979       -0.14428
C         -6.12637        9.23302       -0.15317
C         -7.96846        7.61433       -0.20776
H         -7.38388        5.53981       -0.14503
C         -7.48730        8.92929       -0.20379
H         -8.20693        9.75740       -0.22931
O         -3.87393        8.42441        0.01253
C         -9.43904        7.34344       -0.27687
H         -9.66119        6.27029       -0.17801
H         -9.98372        7.87938        0.51815
H         -9.86482        7.68737       -1.23487
C         -5.65574       10.65252       -0.11536
H         -4.77262       10.76684        0.53247
H         -5.36578       11.01574       -1.11700
H         -6.44947       11.32035        0.25154
O          8.45315        3.69191       -0.42505
C         -1.66423       -4.96344        0.46266
C         -2.44807       -4.64895       -0.64842
N         -3.19019       -5.72109       -1.03837
C         -2.87909       -6.68025       -0.19025
C         -3.43245       -8.04395       -0.24627
C         -2.56567       -9.11229       -0.53521
C         -4.80996       -8.28695       -0.12656
C         -3.03913      -10.40180       -0.74896
H         -1.49146       -8.90678       -0.61903
C         -5.31697       -9.58277       -0.36120
C         -4.42510      -10.60466       -0.67094
H         -4.82508      -11.61163       -0.84446
N         -1.95889       -6.27777        0.74798
C         -1.49603       -7.05256        1.87975
H         -1.69243       -6.50967        2.81653
H         -2.04410       -8.00251        1.91199
H         -0.41994       -7.27056        1.79982
O         -5.72647       -7.34576        0.19612
C         -2.11906      -11.54020       -1.06273
H         -2.17228      -12.32539       -0.28930
H         -2.38697      -12.02337       -2.01740
H         -1.07196      -11.20920       -1.13344
C         -6.78702       -9.82859       -0.25265
H         -7.16452       -9.56960        0.75078
H         -7.35571       -9.20525       -0.96297
H         -7.02834      -10.88310       -0.45130
C          7.42927        3.67532       -1.39728
H          7.62467        2.91868       -2.17811
H          6.43554        3.48987       -0.95648
H          7.41340        4.66712       -1.87330
C         -3.19857        8.73581       -1.18942
H         -2.14589        8.92824       -0.93707
H         -3.24686        7.89026       -1.89743
H         -3.61140        9.63725       -1.67674
C         -5.43799       -6.37057        1.17523
H         -4.73527       -6.75552        1.93546
H         -5.02455       -5.44699        0.73712
H         -6.38460       -6.11892        1.67651
142
[Ru(OMe)2(OH)]2+	
Ru        -0.11966        0.06018       -0.01833
C         -2.22677        0.23481        2.19243
C         -2.21923        1.96746        0.64638
C         -3.31002        0.80236        2.86906
H         -1.77598       -0.70163        2.53615
C         -3.85794        1.98708        2.41790
H         -3.71422        0.29854        3.74913
H         -4.70897        2.42085        2.94386
C         -1.55555       -2.40830       -0.54791
C         -2.22172       -0.79999       -2.07955
C         -3.08574       -1.70538       -2.70935
H         -2.12968        0.22850       -2.44386
C         -3.17812       -2.99981       -2.23848
H         -3.67202       -1.37128       -3.56766
H         -3.83839       -3.73236       -2.71023
C          2.62547        0.88965        0.44534
C          1.26158        1.84956        2.05609
C          3.77587        1.48194        1.00303
C          2.35898        2.47286        2.66500
H          0.25160        1.97652        2.45950
C          3.62369        2.29019        2.14222
H          2.19466        3.09349        3.54817
H          4.50322        2.75773        2.59276
C          1.53514       -1.28979       -2.21207
C          2.70921        0.03873       -0.71233
C          2.71149       -1.61590       -2.89310
H          0.56943       -1.69032       -2.53675
C          3.94586       -0.23569       -1.35215
C          3.91761       -1.09450       -2.46855
H          2.66246       -2.28372       -3.75530
H          4.83507       -1.35558       -2.99715
C          0.05382        2.26101       -2.14550
C         -0.34358        3.44381       -2.78293
H          0.88453        1.66579       -2.53884
C         -1.40039        4.17113       -2.27283
H          0.19019        3.77048       -3.67767
H         -1.73877        5.09621       -2.74706
C          0.90993       -1.95693        2.04263
C         -0.71293       -2.73110        0.57299
C          0.99636       -3.20999        2.65615
H          1.53021       -1.12120        2.38230
C          0.19605       -4.24595        2.21780
H          1.70277       -3.35658        3.47539
H          0.28183       -5.22680        2.68621
N          1.53315       -0.48644       -1.15090
N          1.38737        1.07603        0.98029
N          0.08433       -1.72523        1.02505
N         -1.47326       -1.13858       -1.03213
N         -1.69766        0.79966        1.11004
N         -0.55324        1.80115       -1.05362
C         -1.59275        2.50842       -0.53085
C          5.09641        0.39164       -0.77260
C          5.02348        1.20634        0.35823
N          6.43138        0.36034       -1.10636
C          7.08108        1.13415       -0.17484
N          6.25858        1.65496        0.71308
C          8.54180        1.32431       -0.16212
C          9.36142        0.21137        0.09395
C          9.12445        2.59499       -0.29028
C         10.73485        0.33824        0.26713
H          8.89109       -0.77548        0.18408
C         10.51302        2.75285       -0.09502
C         11.28213        1.62729        0.18341
H         12.36251        1.75578        0.32629
C         11.12306        4.11215       -0.21134
H         10.68233        4.81775        0.51276
H         12.20852        4.07523       -0.03790
H         10.94665        4.54815       -1.20899
C         11.60914       -0.84423        0.54680
H         11.02805       -1.77761        0.59298
H         12.38189       -0.96605       -0.23122
H         12.14490       -0.73163        1.50452
C          7.02750       -0.26406       -2.26838
H          6.98363       -1.36180       -2.19658
H          6.50962        0.06456       -3.18215
H          8.07895        0.04132       -2.34003
C         -0.70717       -4.02488        1.15816
C         -2.40084       -3.37369       -1.12944
C         -3.31351        2.61455        1.27923
C         -2.04974        3.70453       -1.11770
C         -3.74748        3.83712        0.66854
C         -3.15197        4.35830       -0.48107
N         -4.74687        4.72865        0.98975
N         -3.75976        5.51368       -0.85968
C         -5.58139        4.69976        2.17349
H         -6.11847        5.65165        2.26199
H         -6.31707        3.88213        2.12296
H         -4.95667        4.57641        3.07031
C         -4.71067        5.71554        0.03008
C         -5.67194        6.83059       -0.00530
C         -5.21837        8.15905       -0.02844
C         -7.04942        6.56897       -0.02848
C         -6.13936        9.22222       -0.06737
C         -7.98182        7.60306       -0.08384
H         -7.39594        5.52895       -0.01729
C         -7.50086        8.91805       -0.09523
H         -8.22089        9.74598       -0.11448
O         -3.88459        8.41484        0.06934
C         -9.45320        7.33150       -0.12910
H         -9.67400        6.25998       -0.01144
H         -9.98715        7.87937        0.66502
H         -9.89180        7.66110       -1.08639
C         -5.66843       10.64197       -0.04504
H         -4.77594       10.76028        0.58910
H         -5.39314       10.99910       -1.05298
H         -6.45680       11.31200        0.32933
O          8.43813        3.72275       -0.58622
C         -1.60767       -4.97490        0.57333
C         -2.39846       -4.67349       -0.53293
N         -3.11513       -5.76432       -0.90989
C         -2.78523       -6.73247       -0.06356
C         -3.34510       -8.07812       -0.16730
C         -2.66594       -9.22076        0.30176
C         -4.59778       -8.24209       -0.80546
C         -3.21942      -10.49108        0.21311
H         -1.65977       -9.11689        0.71800
C         -5.18820       -9.52094       -0.87808
C         -4.49423      -10.60946       -0.36422
H         -4.95451      -11.60310       -0.43560
N         -1.89003       -6.29135        0.88261
C         -1.51065       -6.96129        2.11324
H         -1.56247       -6.24551        2.94522
H         -2.22287       -7.76649        2.32656
H         -0.49570       -7.38382        2.05435
O         -5.27471       -7.22817       -1.35695
C         -2.49347      -11.70536        0.70432
H         -3.05897      -12.21883        1.50066
H         -2.34906      -12.44436       -0.10204
H         -1.50207      -11.45068        1.10876
C         -6.52699       -9.66334       -1.52562
H         -7.28897       -9.04616       -1.01984
H         -6.50443       -9.32044       -2.57411
H         -6.86655      -10.70938       -1.51176
H         -4.68180       -6.43982       -1.38588
C          7.39465        3.69409       -1.53698
H          7.57551        2.93000       -2.31412
H          6.41065        3.51136       -1.07391
H          7.36681        4.68096       -2.02261
C         -3.22692        8.71891       -1.14426
H         -3.28168        7.86742       -1.84462
H         -3.64989        9.61469       -1.63325
H         -2.17164        8.91740       -0.90793
136
[Ru(OH)3]2+	
Ru        -0.11787        0.07056       -0.02250
C         -2.23741        0.22873        2.17643
C         -2.22131        1.97353        0.64420
C         -3.33585        0.78177        2.84045
H         -1.78481       -0.70724        2.51896
C         -3.88345        1.96790        2.39347
H         -3.75386        0.26436        3.70602
H         -4.75238        2.38335        2.90456
C         -1.55380       -2.39845       -0.55140
C         -2.22030       -0.79082       -2.08370
C         -3.08500       -1.69633       -2.71245
H         -2.12836        0.23744       -2.44876
C         -3.17775       -2.99030       -2.24049
H         -3.67160       -1.36260       -3.57068
H         -3.83875       -3.72283       -2.71125
C          2.62941        0.88638        0.45069
C          1.26518        1.84178        2.06384
C          3.78235        1.45555        1.02634
C          2.36515        2.44286        2.68974
H          0.25374        1.97537        2.46129
C          3.63197        2.24888        2.17624
H          2.20186        3.05369        3.57983
H          4.51170        2.69728        2.64534
C          1.53599       -1.28448       -2.21036
C          2.71333        0.04395       -0.71252
C          2.71434       -1.62958       -2.87800
H          0.56874       -1.67844       -2.53826
C          3.95194       -0.23830       -1.34679
C          3.92175       -1.11496       -2.45022
H          2.66684       -2.30987       -3.73044
H          4.83917       -1.40417       -2.96346
C          0.04640        2.26984       -2.15136
C         -0.36025        3.44638       -2.79436
H          0.87920        1.67737       -2.54430
C         -1.42089        4.16933       -2.28611
H          0.16832        3.77114       -3.69280
H         -1.76732        5.08739       -2.76789
C          0.91278       -1.94694        2.03822
C         -0.71079       -2.72091        0.56932
C          0.99814       -3.19945        2.65296
H          1.53415       -1.11196        2.37768
C          0.19681       -4.23497        2.21573
H          1.70448       -3.34581        3.47230
H          0.28163       -5.21540        2.68516
N          1.53572       -0.47601       -1.15353
N          1.39002        1.07929        0.98012
N          0.08738       -1.71537        1.02044
N         -1.47141       -1.12906       -1.03653
N         -1.69984        0.80415        1.10404
N         -0.55506        1.81144       -1.05576
C         -1.59620        2.51586       -0.53274
C          5.10440        0.38230       -0.76150
C          5.02839        1.17191        0.38368
N          6.44232        0.35535       -1.10417
C          7.10809        1.07710       -0.14136
N          6.26795        1.59085        0.74905
C          8.55079        1.29596       -0.06396
C          9.48614        0.38789       -0.60015
C          9.02531        2.44308        0.61592
C         10.85372        0.61891       -0.53493
H          9.13439       -0.54351       -1.05321
C         10.40968        2.70883        0.66602
C         11.28783        1.80053        0.08763
H         12.36415        2.00788        0.14116
C         10.88359        3.94464        1.35898
H         10.57201        3.95609        2.41736
H         11.97971        4.02711        1.32116
H         10.45309        4.85347        0.90501
C         11.84621       -0.35135       -1.09735
H         11.35095       -1.23001       -1.53777
H         12.46513        0.11445       -1.88318
H         12.54439       -0.71122       -0.32255
C          6.97572       -0.12693       -2.36491
H          7.15331       -1.21340       -2.34697
H          6.27168        0.11635       -3.17191
H          7.91838        0.38720       -2.58487
C         -0.70627       -4.01404        1.15593
C         -2.40009       -3.36383       -1.13159
C         -3.32091        2.61476        1.27403
C         -2.06205        3.70557       -1.12533
C         -3.75031        3.84301        0.67092
C         -3.16447        4.35403       -0.48509
N         -4.74389        4.74064        1.01001
N         -3.78658        5.50200       -0.85946
C         -5.45293        4.76505        2.27616
H         -5.79415        5.78539        2.48532
H         -6.32099        4.08766        2.27288
H         -4.76466        4.47447        3.08103
C         -4.74348        5.71226        0.03651
C         -5.64014        6.86356       -0.04140
C         -5.19464        8.02100       -0.72352
C         -6.94056        6.85326        0.50222
C         -6.01032        9.17083       -0.76549
C         -7.76906        7.96615        0.44396
H         -7.32833        5.93665        0.95581
C         -7.26880        9.12143       -0.17857
H         -7.90237       10.01627       -0.22482
O         -4.01143        8.09363       -1.34395
H         -3.62439        7.18653       -1.37892
C         -9.15464        7.94980        1.01202
H         -9.39034        6.98265        1.48147
H         -9.28697        8.73559        1.77512
H         -9.91352        8.13938        0.23376
C         -5.50093       10.39280       -1.45790
H         -4.55529       10.74541       -1.01206
H         -5.27964       10.18995       -2.51969
H         -6.23208       11.21299       -1.40835
O          8.21681        3.31579        1.22832
C         -1.60792       -4.96378        0.57268
C         -2.39878       -4.66305       -0.53372
N         -3.11698       -5.75356       -0.90869
C         -2.78795       -6.72076       -0.06089
C         -3.34972       -8.06581       -0.16147
C         -2.67159       -9.20837        0.30930
C         -4.60351       -8.22934       -0.79749
C         -3.22718      -10.47802        0.22458
H         -1.66466       -9.10505        0.72384
C         -5.19602       -9.50744       -0.86620
C         -4.50301      -10.59578       -0.35065
H         -4.96498      -11.58887       -0.41890
N         -1.89178       -6.27931        0.88419
C         -1.51313       -6.94759        2.11597
H         -1.56396       -6.23027        2.94669
H         -2.22640       -7.75145        2.33079
H         -0.49875       -7.37156        2.05773
O         -5.27962       -7.21561       -1.35036
C         -2.50255      -11.69215        0.71811
H         -3.06654      -12.20099        1.51851
H         -2.36279      -12.43475       -0.08575
H         -1.50915      -11.43830        1.11816
C         -6.53597       -9.64935       -1.51142
H         -7.29628       -9.02988       -1.00591
H         -6.51446       -9.30889       -2.56073
H         -6.87703      -10.69486       -1.49461
H         -4.68570       -6.42817       -1.38175
H          7.31013        2.92748        1.26103
111
[Ru(bpy)(OH)2]2+	
Ru        -0.08674        0.05042       -0.00737
C         -2.22020        0.21249        2.17847
C         -2.20495        1.94782        0.63558
C         -3.32469        0.76414        2.83356
H         -1.76544       -0.71923        2.52986
C         -3.87486        1.94565        2.37774
H         -3.74478        0.24951        3.69979
H         -4.74772        2.36055        2.88257
C         -1.51452       -2.45047       -0.51897
C         -2.16726       -0.82554       -2.05305
C         -3.03250       -1.70681       -2.68635
H         -2.05658        0.20504       -2.40518
C         -3.13128       -3.00966       -2.20724
H         -3.61564       -1.36697       -3.54454
H         -3.79970       -3.73137       -2.68269
C          2.64958        0.91265        0.45063
C          1.26724        1.91413        2.01932
C          3.78943        1.54193        0.98882
C          2.35326        2.57628        2.60685
H          0.25402        2.04134        2.41437
C          3.62195        2.39376        2.09368
H          2.17737        3.22852        3.46456
H          4.49021        2.89605        2.52832
C          1.57795       -1.27547       -2.20564
C          2.74618        0.03732       -0.68716
C          2.75224       -1.56346       -2.90711
H          0.61501       -1.68140       -2.53189
C          3.98716       -0.23343       -1.32111
C          3.95600       -1.04515       -2.47308
H          2.70321       -2.19509       -3.79610
H          4.86676       -1.25792       -3.03380
C          0.07174        2.23861       -2.15325
C         -0.33652        3.41054       -2.80361
H          0.90919        1.64838       -2.53993
C         -1.40188        4.13182       -2.30303
H          0.19475        3.73316       -3.70123
H         -1.74979        5.04641       -2.79033
C          0.93442       -1.89084        2.10591
C         -0.65551       -2.74576        0.63628
C          1.01313       -3.09487        2.79189
H          1.53832       -1.03016        2.41020
C          0.21723       -4.15756        2.37475
H          1.69090       -3.18714        3.64283
H          0.24986       -5.11833        2.89384
N          1.57299       -0.48933       -1.13193
N          1.40716        1.10366        0.97293
N          0.12022       -1.71458        1.05522
N         -1.42277       -1.18403       -0.99705
N         -1.67931        0.78407        1.10554
N         -0.53265        1.78257       -1.05824
C         -1.57791        2.48589       -0.54235
C          5.13554        0.38527       -0.72679
C          5.04132        1.24883        0.36198
N          6.48094        0.32057       -1.03341
C          7.12240        1.16791       -0.16060
N          6.27105        1.71974        0.69579
C          8.55608        1.44715       -0.11758
C          9.38264        1.35851       -1.25572
C          9.12648        1.86093        1.10991
C         10.74809        1.60299       -1.19159
H          8.93892        1.12514       -2.22792
C         10.51639        2.08269        1.20074
C         11.29325        1.94328        0.05721
H         12.37205        2.13000        0.13264
C         11.09972        2.48173        2.51699
H         10.89220        1.72862        3.29613
H         12.18941        2.61308        2.44619
H         10.66032        3.42587        2.88170
C         11.62318        1.51713       -2.40386
H         11.04431        1.26670       -3.30580
H         12.14738        2.46927       -2.59309
H         12.40576        0.74854       -2.28321
C          7.08899       -0.65061       -1.92474
H          6.56849       -1.61239       -1.82114
H          7.05096       -0.32282       -2.97506
H          8.13466       -0.80806       -1.63649
C         -3.30943        2.58864        1.25755
C         -2.04562        3.67117       -1.14249
C         -3.74032        3.81275        0.64709
C         -3.15187        4.31972       -0.50931
N         -4.73697        4.70990        0.97875
N         -3.77524        5.46443       -0.89125
C         -5.44915        4.74001        2.24308
H         -5.79335        5.76076        2.44532
H         -6.31560        4.06057        2.24169
H         -4.76202        4.45587        3.05129
C         -4.73542        5.67693        0.00063
C         -5.63438        6.82577       -0.08640
C         -5.18949        7.98025       -0.77399
C         -6.93663        6.81538        0.45282
C         -6.00813        9.12757       -0.82610
C         -7.76788        7.92566        0.38465
H         -7.32337        5.90052        0.91084
C         -7.26857        9.07836       -0.24340
H         -7.90449        9.97108       -0.29767
O         -4.00431        8.05229       -1.39068
H         -3.61495        7.14593       -1.41902
C         -9.15537        7.90933        0.94801
H         -9.39127        6.94358        1.42024
H         -9.29146        8.69772        1.70777
H         -9.91180        8.09500        0.16643
C         -5.49964       10.34655       -1.52445
H         -4.55773       10.70599       -1.07613
H         -5.27190       10.13703       -2.58357
H         -6.23406       11.16434       -1.48456
C         -0.62574       -3.97997        1.28524
H         -1.26306       -4.79733        0.94226
C         -2.36358       -3.38409       -1.11213
H         -2.41997       -4.40164       -0.72135
O          8.40677        2.05602        2.22086
H          7.45055        2.03096        1.97809
86
[Ru(bpy)2(OH)]2+	
Ru         0.02074       -0.06234       -0.00413
C         -1.30302        1.63338        2.17430
C          0.04960        2.77526        0.67095
C         -1.63250        2.82340        2.82904
H         -1.71356        0.67551        2.50969
C         -1.09730        4.01859        2.39200
H         -2.31709        2.79490        3.67892
H         -1.37447        4.94503        2.89553
C         -2.79951       -0.58936       -0.58199
C         -1.96180        0.99924       -2.06266
C         -3.18159        1.09783       -2.71747
H         -1.10179        1.59433       -2.38591
C         -4.24351        0.31265       -2.27868
H         -3.28645        1.78241       -3.56147
H         -5.21660        0.36088       -2.77303
C          2.47028       -1.58472        0.48144
C          2.24512        0.09455        2.07728
C          3.42492       -0.28242        2.70421
H          1.64769        0.92996        2.45634
C          4.14566       -1.35563        2.18845
H          3.76555        0.26415        3.58586
H          5.07758       -1.68020        2.65741
C          0.09986       -2.15932       -2.21050
C          1.87225       -2.21525       -0.70305
C          0.60861       -3.24028       -2.91678
H         -0.83057       -1.67307       -2.52019
C          1.79632       -3.82417       -2.48626
H          0.07260       -3.61291       -3.79193
H          2.22494       -4.67741       -3.01724
C          1.83710        1.27299       -2.08350
C          2.46657        2.35604       -2.71091
H          1.95263        0.25652       -2.47402
C          2.29349        3.63004       -2.20782
H          3.08191        2.17426       -3.59429
H          2.76353        4.49729       -2.67900
C         -0.83286       -2.14098        2.05040
C         -2.48683       -1.45907        0.56061
C         -1.70967       -2.99716        2.70196
H          0.20802       -2.04716        2.37580
C         -3.02539       -3.07611        2.25545
H         -1.35631       -3.58908        3.54861
H         -3.74403       -3.73698        2.74588
N          0.71325       -1.65454       -1.13003
N          1.77344       -0.53936        0.99381
N         -1.20773       -1.38614        1.00751
N         -1.76914        0.17590       -1.02185
N         -0.49065        1.61011        1.12065
N          1.06780        1.42063       -1.00736
C          0.89679        2.66698       -0.48697
C         -0.21477        4.02427        1.29282
C          1.49318        3.80426       -1.06617
C          0.42942        5.16074        0.70155
C          1.22795        5.06035       -0.43558
N          0.42380        6.50217        1.03190
N          1.67361        6.28847       -0.80754
C         -0.06173        7.05690        2.28205
H          0.46403        7.99467        2.49536
H         -1.14536        7.24960        2.25226
H          0.16447        6.35905        3.09937
C          1.16712        7.14576        0.07053
C          1.41535        8.58317       -0.01667
C          2.58281        9.02824       -0.68164
C          0.51739        9.54144        0.49527
C          2.87760       10.40634       -0.73961
C          0.77673       10.90350        0.42069
H         -0.42828        9.21262        0.93596
C          1.97744       11.30799       -0.18512
H          2.20715       12.37942       -0.24505
O          3.44902        8.19667       -1.27208
H          3.04200        7.29837       -1.30522
C         -0.18428       11.92040        0.95465
H         -1.07485       11.44620        1.39433
H          0.28243       12.54706        1.73371
H         -0.52587       12.60912        0.16321
C          4.13467       10.84834       -1.41520
H          5.02660       10.40610       -0.93944
H          4.15954       10.52351       -2.46935
H          4.23765       11.94306       -1.38875
C          3.66242       -2.01226        1.06423
H          4.20897       -2.85594        0.63880
C          2.43403       -3.30520       -1.36701
H          3.36678       -3.74534       -1.00933
C         -3.41660       -2.29851        1.17321
H         -4.44423       -2.33985        0.80771
C         -4.04918       -0.53973       -1.19944
H         -4.86567       -1.16901       -0.84012
910
120 solvent shell
 Ru         0.6041047114       -0.2715718489        0.3585706390
 C         -2.2300236721        0.8646464412        0.5300044457
 C         -0.5719915090        2.3478903617       -0.1359869651
 C         -3.2100717040        1.8517327078        0.3940163401
 H         -2.4908702011       -0.1469446809        0.8568937608
 C         -2.8539586483        3.1224728202       -0.0120571138
 H         -4.2518829776        1.6041935247        0.6061115219
 H         -3.6264594342        3.8820579873       -0.1349334718
 C         -0.7343022464       -1.9993777457       -1.5544537120
 C          0.4551037185       -0.3744397803       -2.7038652328
 C          0.0547763277       -0.9027709431       -3.9382192633
 H          1.1087238337        0.5028995849       -2.6585443572
 C         -0.7632501241       -2.0142332931       -3.9710128901
 H          0.3999765875       -0.4257024597       -4.8576053275
 H         -1.0901513921       -2.4539670910       -4.9169999603
 C          2.2635736230       -0.5691720117        2.7236547560
 C          0.5748195778        0.9562427014        3.1678148942
 C          2.7678213266       -0.4582158867        4.0343157060
 C          1.0206771510        1.1207753948        4.4858147306
 H         -0.2994102431        1.5038417079        2.8008280793
 C          2.1185130982        0.4100121878        4.9281043966
 H          0.4873042834        1.8082057075        5.1453428687
 H          2.4870567437        0.5099172445        5.9524417820
 C          2.7476712381       -2.3225779229       -0.3876163690
 C          2.8643027269       -1.4575969087        1.7647401850
 C          3.8481829423       -3.1500322492       -0.1476935866
 H          2.2414590584       -2.3280992749       -1.3582245495
 C          4.0002503890       -2.2478791359        2.0827941349
 C          4.4743723446       -3.1203097028        1.0822842304
 H          4.1980616107       -3.8176053504       -0.9373988818
 H          5.3197918738       -3.7830001378        1.2688344571
 C          2.9244509691        1.5282218041       -0.5220787121
 C          3.5037924745        2.7204740236       -0.9760700996
 H          3.5338630403        0.6298206941       -0.3789574213
 C          2.7119702116        3.8362640565       -1.1601097107
 H          4.5758264124        2.7461422983       -1.1813023019
 H          3.1315628691        4.7795273164       -1.5195045688
 C         -0.8568631768       -2.3833838534        2.0276099189
 C         -1.0993699055       -2.5496230493       -0.2759980302
 C         -1.6469996183       -3.5196405730        2.2240758601
 H         -0.4304113851       -1.8425787002        2.8786626868
 C         -2.1847763785       -4.1783774137        1.1366411987
 H         -1.8266112759       -3.8768180115        3.2398498942
 H         -2.7841215642       -5.0754583927        1.2938530439
 N          2.2651494347       -1.5040903618        0.5438900681
 N          1.1715651819        0.1311901932        2.3107252016
 N         -0.5842927091       -1.9152150984        0.8121897175
 N          0.0775607400       -0.9065961808       -1.5436865766
 N         -0.9482866737        1.1035820611        0.2652181256
 N          1.6240697385        1.4226485248       -0.2574217204
 C          0.8279848428        2.5148083518       -0.4225657914
 C          4.5152189028       -2.0877336037        3.4115216738
 C          3.9149048520       -1.2519073051        4.3503156529
 N          5.5935367661       -2.6587065895        4.0595957268
 C          5.5682549386       -2.1871599090        5.3518376837
 N          4.5755774656       -1.3257379224        5.5353018210
 C          6.5018393073       -2.5477902074        6.4174127987
 C          7.1396121494       -3.8013427095        6.4378987623
 C          6.7356898329       -1.6250364228        7.4665197252
 C          8.0575947771       -4.1362312333        7.4213072125
 H          6.8730095131       -4.5308156966        5.6722625730
 C          7.6898583142       -1.9262720233        8.4712252424
 C          8.3209050164       -3.1671815608        8.4050187226
 H          9.0529356207       -3.4152051710        9.1777557008
 C          7.9989019658       -0.9298004615        9.5953597479
 C          8.7732050311       -5.4856180621        7.4664167776
 C          6.6646636147       -3.3961112679        3.4135704458
 H          6.4163650000       -4.4624087113        3.2943146840
 H          6.8643938565       -2.9537701934        2.4283952283
 H          7.5826840453       -3.3067990307        4.0063888770
 C         -1.9353125582       -3.6918867445       -0.1627862943
 C         -1.1775149790       -2.5857120717       -2.7561979872
 C         -1.5000284894        3.4136287533       -0.2768881987
 C          1.3388500436        3.7460058709       -0.8772486211
 C         -0.9461087650        4.6653149065       -0.7051191596
 C          0.4037591107        4.8195985816       -1.0124143532
 N         -1.5194107025        5.9034442555       -0.9213745898
 N          0.6484744248        6.0896290844       -1.4282172681
 C         -2.8492122401        6.2956722794       -0.4896572403
 H         -2.8793574480        7.3800408900       -0.3302237441
 H         -3.6188877548        6.0186280443       -1.2271286051
 H         -3.0728697158        5.8134162460        0.4713176692
 C         -0.5165982341        6.7235750262       -1.3855441729
 C         -0.6627272978        8.1252912723       -1.7736874146
 C          0.4564602466        8.9872371887       -1.6657329720
 C         -1.8784568906        8.6221167132       -2.2772126111
 C          0.3151190888       10.3667718238       -1.9616753118
 C         -2.0412565935        9.9607343341       -2.5989495875
 H         -2.6957333907        7.9194152515       -2.4427318764
 C         -0.9316113298       10.8022242639       -2.4075723898
 H         -1.0539763449       11.8620640097       -2.6447352072
 O          1.6528171663        8.5220562747       -1.2830983879
 H          1.6219937034        7.5344715793       -1.2855403178
 C         -3.3515458282       10.5344550978       -3.1364327046
 C          1.4944925427       11.3358941250       -1.8112753082
 O          6.0704517922       -0.4640481116        7.5269167454
 C         -2.4071101021       -4.2417291310       -1.4000181879
 C         -2.0275383375       -3.7295677933       -2.6382656082
 N         -2.5788525411       -4.4643243124       -3.6393750676
 C         -3.2895460176       -5.4173374881       -3.0497238940
 C         -4.0258063949       -6.4286494341       -3.8060384336
 C         -4.2669159546       -7.7082080841       -3.2741368612
 C         -4.4697838816       -6.1177241167       -5.1147983844
 C         -5.0005897880       -8.6587282301       -3.9674016214
 H         -3.8325978371       -7.9562072088       -2.3048054787
 C         -5.2463280458       -7.0579227330       -5.8383262284
 C         -5.4892987141       -8.2896014053       -5.2329044216
 H         -6.0788331360       -9.0277549821       -5.7826969563
 N         -3.2421317456       -5.3065220336       -1.6792557318
 C         -4.0906695331       -5.9796594705       -0.7118215548
 H         -4.4689234813       -5.2434422679        0.0107550670
 H         -4.9571169081       -6.4154409396       -1.2229823047
 H         -3.5510807266       -6.7764970971       -0.1764943201
 O         -4.1707395072       -4.9430212334       -5.6848704941
 C         -5.2885403410      -10.0540276243       -3.4148074998
 C         -5.7818654364       -6.7333246547       -7.2384781744
 H         -3.4881264117       -4.4899439197       -5.1327016474
 H          5.3336290611       -0.4885137319        6.8689910250
 C         -6.6854589023       -5.4960953201       -7.1833823190
 H         -6.1512900443       -4.6042279788       -6.8261355340
 H         -7.0829947658       -5.2741674027       -8.1891950884
 H         -7.5473603083       -5.6722556907       -6.5161483888
 C         -4.6167822564       -6.4970940231       -8.2065363059
 H         -5.0045394325       -6.2819857490       -9.2177589322
 H         -3.9834228513       -5.6529948194       -7.8990821410
 H         -3.9811636597       -7.3970116775       -8.2780715901
 C         -6.6178054257       -7.8778916504       -7.8066762115
 H         -6.0328568081       -8.8050662561       -7.9292598320
 H         -7.4974719005       -8.1054792069       -7.1808930465
 H         -6.9907087341       -7.5935550479       -8.8048372312
 C         -6.8024115693      -10.2550386131       -3.3033834535
 H         -7.3071914030      -10.1725091475       -4.2800872939
 H         -7.0277110582      -11.2574910478       -2.8992971724
 H         -7.2524759084       -9.5084747967       -2.6259983295
 C         -4.6792675407      -10.2548673609       -2.0311344929
 H         -3.5801831257      -10.1578101152       -2.0440685538
 H         -5.0780412800       -9.5357946075       -1.2941816758
 H         -4.9154154935      -11.2676416455       -1.6638576409
 C         -4.7035336212      -11.1101766329       -4.3560090398
 H         -4.9024444545      -12.1244178954       -3.9677471649
 H         -5.1396701998      -11.0516204181       -5.3670401908
 H         -3.6100810294      -10.9932919221       -4.4522630671
 C          8.4432889866       -6.1987001907        8.7802941122
 H          8.9509958441       -7.1781274396        8.8246335958
 H          8.7675035102       -5.6182414320        9.6599609061
 H          7.3577445152       -6.3760471295        8.8736241252
 C         10.2853732978       -5.2630614045        7.3754032464
 H         10.6667588713       -4.6509407426        8.2093757181
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 H          7.7691078920        0.8654403542        8.3447626539
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 H          7.1341427841       -0.6306502636        1.3998046073
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 N          4.5559309935        0.9978123933        1.9622843952
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 N         -5.8409185085       -3.6353762245       -3.3944987139
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 N         -3.3867535193       -2.4507098149        5.0756268578
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 H         10.4147999342       -2.6064561274       -0.5523580392
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 N          9.0236682583       -5.6869341990        0.7224712844
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 C          8.3542625353        5.7703180102        5.0961421027
 N          8.3915807527        5.1883493797        6.0830153288
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 H          7.2839233320        4.6320975817        7.9649618108
 H          6.5511197870        4.5986035488        9.5887141603
 H          6.1795382874        3.3069239855        8.4202555103
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 N          4.4159489157        5.7526966475        7.6396872045
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 H         -1.5377052999       -4.9457954382       11.1900805542
 C          0.3906763779       -4.2915894161       10.8694448960
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 H          0.8906240723        5.5388515066        9.9903816360
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 N         -2.1952463200        5.5886064996        9.9782803800
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 N          5.3309239412       -3.6099849349      -10.1421875938
 C          7.6613837975       -6.0927827067       -7.4671581256
 H          8.3279797519       -6.6628548009       -8.1133346739
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 N          8.3382359528       -6.4458786083       -5.0096930291
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 H         -4.6994530785        8.4696398377        9.2124364636
 H         -3.3113632655        7.4665035556        9.7324798691
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 H          1.0815030087        9.0690214333        6.1726698754
 C          1.0837552923        7.9350341964        7.9074159443
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 C          9.5941827099       -7.5157737075       -1.9996574732
 H          8.8622215682       -7.3652711714       -2.7915623567
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 H         10.5445456991       -7.8170412800       -2.4387812146
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 H         11.5387904765       -9.5189868866        2.4852287746
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 H         13.5901943832       -5.1678282981       -2.4789146603
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 H         11.8235222471       -4.9681029417       -2.5950192444
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 C         11.7963866764        3.8151915753       -2.4000232769
 H         11.2170314335        4.1068351754       -1.5208865977
 H         11.2216191173        3.0986085609       -2.9845465817
 H         12.7358443661        3.3649342688       -2.0820654891
 C         12.0595512234        4.9650109379       -3.2069222548
 N         12.2485435127        5.8889570819       -3.8553215726
 C         -8.1830547779        6.7777733142        8.0616163585
 H         -7.9082386421        6.0200480381        7.3251543125
 H         -8.1309179209        6.3488468375        9.0615972621
 H         -9.1949789386        7.1327680832        7.8723975046
 C         -7.2599175755        7.8667173935        7.9605270192
 N         -6.5111618409        8.7279615958        7.8801858148
 C         10.3699180470        6.9931789654       -6.2105854761
 H          9.6811623110        7.7128585338       -5.7694822900
 H         11.2275556690        6.8559922444       -5.5493064750
 H         10.7112458364        7.3540321680       -7.1796885143
 C          9.7084928683        5.7363870213       -6.3658490979
 N          9.1861160979        4.7248256179       -6.4850316054
 C          5.7416968488       10.2607473656       -4.6683761309
 H          6.5169779104        9.7258990354       -5.2147781221
 H          4.7606171061        9.8934267098       -4.9724170565
 H          5.8113392269       11.3255128802       -4.8863162203
 C          5.9248287029       10.0444063687       -3.2633022210
 N          6.0676019679        9.8652462075       -2.1428907816
 C         -1.5110136443      -12.9957007971       -5.1199293324
 H         -1.7523650115      -12.0970077424       -5.6864178133
 H         -1.0512098980      -13.7361224438       -5.7742669097
 H         -2.4250858434      -13.4067152998       -4.6935395883
 C         -0.5990707341      -12.6651270894       -4.0656043092
 N          0.1405013239      -12.4072122685       -3.2333365292
 C          5.9892132044      -10.6426204814        0.9949366671
 H          6.9674316055      -10.2708144583        0.6882120682
 H          5.9767689445      -11.7298412218        0.9309163184
 H          5.2438565524      -10.2250459547        0.3192745020
 C          5.7026015135      -10.2374086707        2.3362088395
 N          5.4741292208       -9.9132066242        3.4099463443
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 H         -0.8834666427        0.4845275014      -11.9763953506
 H         -2.4020077775        0.9172744357      -12.8110908739
 H         -2.4401159022       -0.0728505602      -11.3236032456
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 N         -1.7019360655       -2.0077652464      -13.6301263132
 C        -13.5331313689       -1.7007857476       -0.2396881100
 H        -14.0853404093       -1.0963824849        0.4792808509
 H        -14.0296067688       -1.6512599443       -1.2082581546
 H        -13.5007724964       -2.7350627549        0.1037448805
 C        -12.1941557239       -1.2026508698       -0.3610114704
 N        -11.1225676021       -0.8175802889       -0.4567879617

