46
Complex 1A
  Ru  -0.06398832914294     -0.00789544913552     -0.04282811544751
  N   0.08295583759778     -0.08635333366327      2.08230122270585
  N   -0.58524683808775      0.92535506953687      2.80192677555051
  S   0.79358033085134     -0.45033182524245      4.66282500583368
  C   -0.06100939973462      2.04562778908552     -1.02260561047785
  C   -1.10185650166348      1.98742101636302     -0.04633675778249
  H   -1.09687449215212      2.69059278494078      0.78519045846316
  C   -2.11018593530644      0.95278079688534     -0.07243213580421
  H   -2.84138498798563      0.91780627820450      0.73320931424315
  C   -2.10168549081782     -0.05957725074559     -1.07717165494235
  C   -1.02845253449327     -0.01544135873060     -2.06024468932963
  H   -0.93299386088393     -0.83441528381381     -2.77333827752532
  C   -0.03723230601725      1.00194569666924     -2.03518053207075
  H   0.80092266896398      0.95442184468304     -2.72993185944543
  C   1.00898455679733      3.09916965180790     -0.98908320234867
  H   0.88942072060934      3.79286783955547     -1.84041225326223
  H   2.00517407649977      2.63344070024574     -1.05441082378007
  H   0.96460479876119      3.68580511014269     -0.05940231687300
  C   -3.13815454933386     -1.16764063169113     -1.15518150125255
  H   -2.59161760581865     -2.07713367620577     -1.45834889647270
  C   -3.82914245371263     -1.46859205530232      0.18784281752500
  H   -3.08798978986485     -1.68645948148676      0.97227739994430
  H   -4.48057864164688     -2.35114834670912      0.08298624973950
  H   -4.46649228171139     -0.63175310720342      0.52298588094462
  C   -4.17365121251861     -0.83354484563676     -2.26280077087182
  H   -4.75718634364836      0.06638695305464     -2.00170844865337
  H   -4.87889716653293     -1.67222771820745     -2.38587182893004
  H   -3.68897607264441     -0.65247728865754     -3.23622231428422
  C   -0.33359911934809      0.87016497197554      4.07109227740460
  C   0.82642338756810     -0.88933964928389      2.87529236212285
  S   -1.09581241652078      2.13552709991472      5.27178398107850
  N   1.51440251952088     -1.96365759523466      2.42299101757478
  H   1.33386304093864     -2.22102316442857      1.42551802668391
  O   -0.88700614596641      1.45362319430682      6.77029433776151
  O   -2.55441072534550      2.65041292350606      4.68468005002717
  N   0.14701520133250      3.55703303327608      5.11868573703201
  H   -0.43531514842752      4.35576094736168      4.82610222151748
  H   0.46088719964732      3.69709397925658      6.09072121981102
  C   2.34374911012104     -2.75331940290723      3.23132397369266
  O   2.45251334006924     -2.49620477331998      4.46014887727665
  C   3.05988447759653     -3.86371771359682      2.52012148123499
  H   3.53641422744482     -4.51548524913727      3.26092192073693
  H   3.83056124286239     -3.44494082737989      1.85125941579295
  H   2.36731307562221     -4.44581242669234      1.89085206485495
  Cl  2.40395483938592      0.01672551858209     -0.00069538525272
  Cl  0.02911569713580     -2.51047074494218     -0.15312671474582


46
Complex 1B
  Ru  -0.11231367327593      1.01365659614937      0.37547180459274
  N   0.72841386812653     -1.72739991456663      1.23579550302679
  N   0.76207764621627     -0.38550105429107      1.69102367416991
  S   2.08762101236641     -1.78448188776885      3.56710889028456
  C   -1.35130173231895      2.84092244366475      1.04949249963475
  C   -1.84376737368842      1.67697364782619      1.71114631430302
  H   -1.83484026158224      1.65188161002689      2.80027423753455
  C   -2.22783588002652      0.50196939809251      0.96293304083083
  H   -2.53545917097718     -0.38931473395182      1.50775217899806
  C   -2.15299936445084      0.46092781131276     -0.46291511156381
  C   -1.63508969028191      1.64619841513104     -1.13005785494084
  H   -1.45746595877950      1.60773260034891     -2.20446990600633
  C   -1.24250255854402      2.79759436260690     -0.39919615312982
  H   -0.77790407289539      3.63347143613104     -0.92131482431926
  C   -0.94513579635983      4.06858976138903      1.81438958509805
  H   -1.77404353627039      4.80045156947441      1.81021564446973
  H   -0.06743926875286      4.54557838061412      1.35277956636590
  H   -0.70451754778027      3.81789270454250      2.85722417641997
  C   -2.56173591380672     -0.74149121811253     -1.29601714920178
  H   -1.80752813337020     -0.81879546072235     -2.09828102035871
  C   -2.54100628104768     -2.07011359451791     -0.51725879862281
  H   -1.55657300175638     -2.23006122983642     -0.04963975569957
  H   -2.73679123918653     -2.90753342989771     -1.20688421519916
  H   -3.32142405551141     -2.10490487214652      0.26454650691092
  C   -3.94721422939195     -0.48288144842406     -1.94581427772611
  H   -4.73699509907015     -0.40929581053351     -1.17796814362813
  H   -4.20731267410019     -1.31136590840626     -2.62562679872656
  H   -3.95746023023828      0.45104997428582     -2.53190774669917
  C   1.38650436566606     -0.24468244691299      2.84819119257714
  C   1.38422600095793     -2.53650548863419      2.05644698321797
  S   1.45417289511427      1.28368176969223      4.07756817688901
  N   1.51025033023840     -3.87655535709806      1.75615254137824
  H   1.13407770919745     -4.15077305003013      0.84996597179354
  O   2.19161995766326      0.57432032615986      5.38166101402316
  O   -0.07024414158849      1.90508183091165      4.16884666284392
  N   2.57545591533267      2.62203101849547      3.51019851429478
  H   3.51979971919576      2.26553514211388      3.71588473903934
  H   2.41263522161376      2.71592687739803      2.47563524804414
  C   2.16192448966972     -4.81298159140443      2.57067263707897
  O   2.65661128756929     -4.45360572925126      3.66753652076443
  C   2.23979490308461     -6.21414092733970      2.02259540504215
  H   2.49492884376497     -6.89664531737813      2.84114517091759
  H   3.03045581188602     -6.27789507549858      1.25535165913950
  H   1.29159069473543     -6.53040276971268      1.56079541065311
  Cl  1.98265568649216      2.34343681887941      0.46233836746948
  Cl  0.98257452616120     -0.23314617881103     -1.44672808198413


46
Complex 1C
  Ru  -0.05061823184329     -0.16525094964759      0.13520041979978
  C   0.25003905531800      1.85739279573888     -0.85977056888525
  C   -0.81111032991279      1.95924916628548      0.09368339739739
  H   -0.72125609323355      2.69799043051395      0.89138764897458
  C   -1.95928588587259      1.08269624915125      0.05420104728505
  H   -2.71394032910850      1.17834605178151      0.83430965972449
  C   -2.07450767534454      0.05718541424888     -0.92880113645231
  C   -0.97109135056716     -0.08866842252273     -1.86436271936069
  H   -0.97385504379552     -0.93115011403668     -2.55660144951651
  C   0.15531403593041      0.79218113965270     -1.84006208105327
  H   0.99521833610388      0.60759798852363     -2.50914901422060
  C   1.44257662869755      2.76856063785067     -0.80262797358333
  H   1.35862263694492      3.54774248471657     -1.58145505667940
  H   2.37222768420879      2.20442819327863     -0.97216567172904
  H   1.50631445362707      3.25991045296175      0.17954733156158
  C   -3.26234584846754     -0.88437489040244     -1.02488836509825
  H   -2.85252733904319     -1.87068610864715     -1.30298718900292
  C   -4.03447214033723     -1.05738138196757      0.29587748301248
  H   -3.37457557954698     -1.41761550105895      1.10018629821061
  H   -4.83839620744962     -1.79884045758822      0.16238461866762
  H   -4.51303796385854     -0.11800696861356      0.62390913866769
  C   -4.19889603155887     -0.40859558166721     -2.17003665419309
  H   -4.63742511532005      0.57659690983448     -1.93652388389027
  H   -5.02380364484042     -1.12670793673601     -2.30447037263274
  H   -3.66366006779132     -0.32125078443834     -3.13005470080449
  N   2.26082317232213     -0.87026159657390      4.06682713559683
  N   1.82952536125433      0.45182359204411      4.27631826498535
  S   -0.07910344746144     -0.50926918550146      2.64463796676402
  C   0.74656975647444      0.78092458470743      3.64490342738014
  C   1.49609236041252     -1.53893047169184      3.23019409779920
  N   1.61929877597107     -2.79757039717743      2.76036165796757
  H   1.06883029788515     -2.98886865797415      1.90030833664741
  C   2.49788865577687     -3.81894611382997      3.24751237452358
  O   3.15271070982422     -3.68778605495225      4.29345591866474
  C   2.53125218098916     -5.03051511722212      2.34704688126725
  H   3.01514382971528     -4.77389852620546      1.38993298306833
  H   1.51599482220310     -5.38893095972659      2.11474055030478
  H   3.10233121536667     -5.82351533672249      2.84286252420211
  S   0.14467164952485      2.59439359086597      3.73735839069104
  O   -1.50756612762134      2.58074989560156      3.76943282300065
  O   0.86201604181389      3.50883486212852      2.53908335946342
  N   0.85599431093268      2.95181897910279      5.42938273398396
  H   1.12102536396855      3.94531822479932      5.39324867883707
  H   1.69705482780199      2.34806274185948      5.46551926436404
  Cl  2.35860792088864     -0.53688302976737      0.20816222682193
  Cl  -0.35866963098166     -2.65489984097611      0.27598019746749


46
TSN1N2
  Ru  -0.21074133359001      0.48604967053474      0.44530589801901
  N   0.05486010826947     -1.77181073163111      2.11686669089580
  N   -0.06652506619814     -0.53706881558580      2.78098289669813
  S   2.00329705613372     -1.74178287512538      3.98648959143838
  C   -0.86094459290786      2.67171667660744      0.66717906240184
  C   -1.74403043793794      1.84100624136237      1.41877007324763
  H   -1.81631638247689      1.99471341452317      2.49622971159137
  C   -2.40382591295701      0.70620107675634      0.81381679914016
  H   -2.99373808934955      0.05125180464651      1.45262692025618
  C   -2.23414848334772      0.37800283373425     -0.56863543736902
  C   -1.28144870743433      1.17648831033794     -1.31527789711142
  H   -1.01680899881321      0.87581308613204     -2.32856594831611
  C   -0.59636091858590      2.28635184800597     -0.70726943235093
  H   0.16816172947378      2.81768646201083     -1.27401980369658
  C   -0.16014786594153      3.84221006915079      1.29645523355912
  H   -0.68936934547786      4.77510107073191      1.03083676446247
  H   0.87632662393998      3.92741551491501      0.93673548209353
  H   -0.14908319104439      3.75165553682215      2.39295755988523
  C   -2.92339641364561     -0.79518572810709     -1.24412130286818
  H   -2.18108753372169     -1.22260529581365     -1.94113774069799
  C   -3.34033604890520     -1.91462204271125     -0.27162188316791
  H   -2.48197531376444     -2.25552120640707      0.32731257090836
  H   -3.72745492759616     -2.77578782808317     -0.83991355600503
  H   -4.14567197041128     -1.59174053909730      0.41172752268060
  C   -4.13021751150804     -0.27983189079727     -2.07327705621845
  H   -4.90350698827625      0.15546346210208     -1.41729611325883
  H   -4.58679236477439     -1.11314887341321     -2.63224734768998
  H   -3.82898872508163      0.49313783280152     -2.79948367497346
  C   0.79790360998531     -0.37553021038126      3.74789938743575
  C   1.11773261361047     -2.45653398404497      2.53445885593786
  S   0.88886821340498      1.30676451390054      4.69966587153884
  N   1.55288122874479     -3.55264189418604      1.83452769949253
  H   1.14327711390537     -3.61986280228290      0.89749639956021
  O   1.38473644524438      0.94977606047771      6.23713143990453
  O   -0.51791455007598      2.10034194995241      4.35924729632551
  N   2.25582018111112      2.26960003460692      3.89861804708525
  H   3.10994959947022      1.96021901245585      4.38062073924199
  H   2.26023831871846      1.99994997706669      2.88864881074774
  C   2.65385828871945     -4.33897669135242      2.20469280755919
  O   3.23504911423158     -4.12426909832658      3.29711722976827
  C   3.06439133651361     -5.38807555471127      1.20634442282407
  H   3.85388528970098     -6.00652308654935      1.64785721986202
  H   3.44937301968331     -4.91364666769590      0.28824209623193
  H   2.21209062640346     -6.02559352951555      0.92185357172368
  Cl  2.15321499703109      1.04655545808604      0.88923339360908
  Cl  0.63536615952751     -1.42832257190262     -0.88803087240232


44
Complex 2
  Ru  -1.43065737318526      0.47461782693997      1.87003132393466
  Cl  0.42527997843117      0.16593628440120      0.30432754845457
  S   1.81656691959701      0.62617545150152      5.19908058456135
  S   -0.30394624205764      2.88556073963221      3.70555347160238
  N   -0.00853339993207      0.12453033230799      3.34521971623535
  N   0.60150862162905     -1.13096932409938      3.54538428909894
  N   2.32972222655166     -2.13613825859320      4.79243834356215
  H   2.12600404353570     -2.98385724398290      4.26716191461966
  N   -0.82482924714426      2.41547851367346      1.86720951969319
  H   0.11670230477558      2.46587524688583      1.41290815075889
  O   3.61906286154283     -1.07362810014162      6.37936901295125
  O   -1.68846121436003      2.99060123516333      4.62104409898279
  O   0.89688079043355      4.00298363933251      3.95311357187691
  C   -3.50302526101386      1.29711030959436      1.22950093222684
  C   -3.50160241887872      0.99551451950915      2.64111445436437
  H   -3.68341213902640      1.78720654954454      3.36777461872163
  C   -3.13687244071144     -0.30956580641759      3.09195175947726
  H   -3.08666557055615     -0.49655837499628      4.16592707574192
  C   -2.85033792784302     -1.39988389300833      2.16972881356683
  C   -2.79970248591858     -1.07347520161421      0.79447263209072
  H   -2.47330216108399     -1.81605694125057      0.06778181555056
  C   -3.08667162837676      0.26784567985241      0.33019961314538
  H   -2.97837491852015      0.49557365409628     -0.72947011616719
  C   -3.77183723302438      2.69905981536840      0.76218601880730
  H   -3.82881026525417      2.75784840369512     -0.33450066254429
  H   -2.94812550739366      3.35066952412683      1.10764300523124
  H   -4.71357094667415      3.07959197531653      1.18835012453275
  C   -2.57646427926612     -2.79461975671934      2.71446312271189
  H   -2.01567197564252     -2.65348964381927      3.65542285485166
  C   -3.91508604543810     -3.50049641012765      3.05817402209262
  H   -4.52320734818348     -2.90609593548685      3.75971224851844
  H   -3.72224656389038     -4.48235849465845      3.52118619804331
  H   -4.51403970128072     -3.66502088357457      2.14644369667050
  C   -1.70694759044082     -3.65983150873885      1.78146208194344
  H   -2.24788315427915     -3.93961387772411      0.86079567687423
  H   -1.43158332206001     -4.59993755612877      2.28685401918464
  H   -0.78229853197212     -3.13265693426413      1.49975787844871
  C   0.45502367565036      1.10480834075725      4.09761190941233
  C   1.56425501290244     -1.03925755513038      4.45123410686775
  C   3.35423341191524     -2.12600960214664      5.74811186863770
  C   4.08250296850335     -3.42976515917687      5.94981114766946
  H   5.15982490094543     -3.26511329696073      5.79629607868924
  H   3.74284088464119     -4.23053305107450      5.27767203858738
  H   3.95025829235359     -3.75789523186369      6.99264941971927


64
Complex 3
  Ru      7.778431      4.693409      2.903110
  S       8.763438      9.221831      3.419165
  S       6.355972      7.070597      4.493745
  P       9.792871      4.122989      4.041539
  O      10.641710     10.874631      2.733446
  O       5.045993      7.091180      3.461931
  O       6.270287      7.925245      5.913641
  N       8.568045      6.612183      2.941541
  N       9.793038      6.881755      2.321366
  N       6.918612      5.157581      4.702066
  H       7.602236      5.343921      5.466148
  N      11.219092      8.749454      1.947339
  N      11.428948      2.382408      5.580756
  N      12.595457      3.686756      3.829111
  N      11.837645      4.800124      5.897994
  C       7.534084      4.781564      0.526090
  C       8.142378      3.544241      0.865503
  H       9.088886      3.261707      0.405084
  C       7.535866      2.681604      1.849269
  H       8.036106      1.748070      2.113207
  C       6.262307      2.970863      2.436983
  C       5.662504      4.233857      2.097069
  H       4.758796      4.572483      2.600027
  C       6.296273      5.129536      1.192352
  H       5.839950      6.104210      1.021528
  C       8.188475      5.733593     -0.441520
  H       8.561635      5.197724     -1.328637
  H       9.046438      6.232982      0.041952
  H       7.485607      6.510569     -0.774438
  C       5.586394      1.957697      3.351227
  H       6.397154      1.430999      3.887261
  C       4.659927      2.601625      4.402388
  H       5.171129      3.423782      4.927486
  H       4.340474      1.843494      5.135954
  H       3.743630      3.007821      3.939634
  C       4.828283      0.906544      2.495929
  H       4.013880      1.383603      1.924588
  H       4.378862      0.138905      3.147161
  H       5.495243      0.400392      1.777726
  C       7.941956      7.624450      3.518613
  C      10.135507      8.188272      2.419439
  C      11.453411     10.104650      2.115377
  C      12.723754     10.633891      1.499983
  H      12.479263     11.215535      0.594502
  H      13.394097      9.811068      1.221453
  H      13.221392     11.320322      2.201588
  C      10.549165      5.317557      5.425972
  H      10.669244      6.308030      4.969702
  H       9.842621      5.395129      6.264557
  C      11.447416      4.001526      2.974048
  H      11.306834      3.221607      2.211622
  H      11.558371      4.976045      2.480763
  C      10.061338      2.449216      5.046261
  H       9.326309      2.408067      5.862589
  H       9.876619      1.604852      4.366796
  C      12.474598      2.373119      4.516611
  H      12.236881      1.593335      3.780472
  H      13.438899      2.137345      4.987492
  C      11.729609      3.471050      6.555957
  H      12.690789      3.243700      7.037911
  H      10.944662      3.502358      7.324324
  C      12.878978      4.751353      4.833433
  H      12.935146      5.723904      4.328992
  H      13.845833      4.531624      5.306850



65
Complex 6a+
  Ru  7.91914660649412      4.77170513017794      2.82018085932074
  S   8.58817157492084      9.35032916347535      3.46887593008351
  S   6.36359449286934      6.95292380965453      4.61621504615705
  O   11.91383115436480      7.35232072835822      1.00179961891130
  O   5.04172120362928      6.93570991163126      3.62142515872250
  O   6.32693166259674      7.80669670060158      6.02762045511025
  N   8.57952554579903      6.75961677487044      2.89927832950724
  N   9.73332717946588      7.26644150183542      2.29928232819300
  N   7.13554400051059      5.09571841260788      4.66806527447689
  H   7.83169731694209      5.30550598515752      5.41615418830605
  N   10.98367284885790      9.28766498638063      1.95966246150143
  C   7.57368018285856      4.82452049091316      0.42296981521134
  C   8.23640473810934      3.61809979582183      0.76552207416126
  H   9.16776967312668      3.34758747827031      0.26799838243102
  C   7.68625788114397      2.75246865975712      1.77888023706294
  H   8.21504904965167      1.83188794455804      2.03067436431247
  C   6.42038173276941      3.01091840409487      2.39869338311968
  C   5.77563027235584      4.25394122204202      2.06758467588344
  H   4.87128998359598      4.56304211690323      2.58840498458565
  C   6.35673381156504      5.15373141071803      1.13608249830502
  H   5.85900394281307      6.10602231352778      0.94993977160812
  C   8.09054389140834      5.73499202608792     -0.65751330343243
  H   7.52585871513883      5.54880232807009     -1.58826513739447
  H   9.15437689619243      5.56257799139191     -0.87259050681095
  H   7.94418635834111      6.79623996698317     -0.40488771488806
  C   5.78708425818934      1.97664669800297      3.31803821006639
  H   6.61619132571654      1.48033536568827      3.85440412785537
  C   4.82603481997933      2.57520160839835      4.36401515859701
  H   5.30324257676193      3.39611213163628      4.92020277207519
  H   4.51974042403116      1.79340598542305      5.07635733955161
  H   3.90362061213142      2.96009505057181      3.89649756246800
  C   5.07648269869963      0.90060734740768      2.44863811817175
  H   4.24511408135787      1.34637829728025      1.87761283254297
  H   4.65634178008434      0.11622331963345      3.09752396287578
  H   5.76435743038426      0.42071396722593      1.73284045722407
  C   7.88915180409934      7.68901349854831      3.52471885551179
  C   9.98072697633873      8.61628152243105      2.43829520434119
  C   11.97216952367629      8.61642451136023      1.21122227398016
  C   13.07810314501464      9.47099740233610      0.68694364713098
  H   13.57097260393725     10.00051023673840      1.51807265424052
  H   12.66516040567982     10.25259990388883      0.02768242132490
  H   13.80448209856377      8.86104744628612      0.13853757732291
  H   10.43095689314732      6.73514354347298      1.73458905570339
  P   9.91074569811775      4.07593927644529      3.97577850055522
  N   11.04202483631403      2.41002635667030      5.98714248026630
  N   12.48196439780009      2.87248423647066      4.04366467842743
  N   12.08527145288175      4.62514550909847      5.72559362044556
  C   10.99340366476870      5.34083513565704      5.07628100110861
  H   11.38388149821526      6.12079287520204      4.40913607005540
  H   10.33473504227411      5.80614254727831      5.82262021394436
  C   11.46936952637926      3.23493972953587      3.06048610553848
  H   11.10820486798586      2.34506048908696      2.52647844479122
  H   11.86767823927721      3.95568765552463      2.33326086682868
  C   9.74106385553270      2.68454314724904      5.38604486514665
  H   9.02616948038862      3.04093950645180      6.13986835095568
  H   9.33028258704230      1.78111406019104      4.91433586102457
  C   12.03084917899628      1.84703168386999      5.02844382175684
  H   11.59197516963686      0.99118747623363      4.49874904701745
  H   12.90693747034514      1.50341412464762      5.59313662727315
  C   11.63188295746611      3.58361092439189      6.69059729063551
  H   12.50123514588947      3.24398116748723      7.26824034046241
  H   10.89343798947379      4.01278252584631      7.38037389392408
  C   13.06341270100889      4.03899595846147      4.76833707930118
  H   13.38339002183493      4.80196056487964      4.04719137706982
  H   13.93782004505700      3.69118195910050      5.33299405804241



65
Complex 6b+
  Ru  7.87190905161588      4.77204165046177      2.87254852781692
  S   8.68229397870891      9.32908848282202      3.28595774038851
  S   6.34955708014430      7.08733625399303      4.50980055780313
  O   10.48931530627733     11.15521488100968      2.59063937948807
  O   5.04149481450713      7.06934413655089      3.49190780924369
  O   6.31945857558343      8.02718646428398      5.86932597308697
  N   8.62682351301782      6.71046779161523      2.88265442291714
  N   9.85736264373111      7.09856870329246      2.29024585651773
  N   7.05325720089887      5.18686059746343      4.67505182122305
  H   7.73559213336064      5.41677323024331      5.42978794172405
  N   11.12255122066632      9.05825895001744      1.88658460542775
  C   7.52342432330341      4.79855006693819      0.46971254144857
  C   8.17657471839646      3.59005668286539      0.82032414604881
  H   9.10552496007853      3.30810671023668      0.32513802837632
  C   7.62138238698770      2.73920059734043      1.84284762647472
  H   8.14560011655741      1.81810589177158      2.10236708829448
  C   6.35621839428615      3.00863751500806      2.45841926609761
  C   5.72670862720470      4.25581940081135      2.12198893648198
  H   4.82632820087993      4.57814192810604      2.64147591337788
  C   6.31396969595945      5.14631093428990      1.18319158008458
  H   5.82399864753140      6.10211155717072      0.99558394043366
  C   8.05452080970016      5.70182779145635     -0.60898647601096
  H   7.50728909609463      5.50861280587322     -1.54870826745111
  H   9.12328563570899      5.53082102235082     -0.79892167205248
  H   7.90146055766881      6.76277395871268     -0.36076769895792
  C   5.71605558003044      1.98855987077501      3.38933172963254
  H   6.54225070966330      1.49093592374541      3.92896719376985
  C   4.76496020172751      2.60972558789739      4.43149858625141
  H   5.24875691552151      3.43941804432518      4.96930141448764
  H   4.45858842515834      1.84256957118553      5.15971908903009
  H   3.84189498109364      2.99180272267032      3.96268842102826
  C   4.99250411739483      0.90796382633705      2.53725316241153
  H   4.16271387093740      1.35369672982835      1.96377121491935
  H   4.56864406006934      0.13442300951873      3.19687920040190
  H   5.67402703048339      0.41445274868314      1.82458031993281
  C   7.91935927936962      7.68637301418522      3.42112022755856
  C   10.02336684162512      8.41411666490986      2.40274849566507
  C   11.33321917310985     10.45416490841766      1.98677578960003
  C   12.56541728072169     10.98780809995892      1.31296588564618
  H   12.31506364242141     11.31223508374569      0.28893589654476
  H   13.37643076247923     10.24678186233126      1.25287212583478
  H   12.91371284605242     11.87088348376827      1.86279056730165
  H   11.79331225869803      8.47734519705494      1.38700314062886
  P   9.84975896242417      4.09631640525602      4.04109605036304
  N   11.23594635624813      2.21929907042523      5.65702850679228
  N   12.60315318823659      3.39999820028439      3.97561908111649
  N   11.85029909201645      4.58035116425312      6.00551229853300
  C   10.64782521561642      5.22004990964855      5.47403797957738
  H   10.88933219501051      6.19744729139590      5.03544331998890
  H   9.90713051911236      5.36384568713069      6.27311572308992
  C   11.54463155365550      3.81595339675051      3.05814857370838
  H   11.37094127242514      3.05024323396501      2.28943579511540
  H   11.79355301768550      4.76590053551458      2.56680816569071
  C   9.91305426184540      2.40096341794061      5.06166424452804
  H   9.13499495072747      2.43864924797134      5.83645915599321
  H   9.68506181088894      1.57766472370627      4.37093819594104
  C   12.32804630851663      2.09825228620547      4.65123330934968
  H   12.05798416427464      1.34296500669277      3.90190674713171
  H   13.24160190268519      1.77747542891953      5.16797239574928
  C   11.58623265445095      3.26654286115800      6.65784411720412
  H   12.49718834281384      2.95251157695146      7.18455319289414
  H   10.77306827657342      3.37041909765975      7.38819798022917
  C   12.93762200164643      4.43000243806950      4.99984869585100
  H   13.12422599575908      5.39385019074921      4.50829141539756
  H   13.85016829196071      4.11382447532948      5.52147300682708



65
Complex 6c+
  Ru  7.76026833278306      4.75732182006094      3.06966306756633
  S   8.39905616364290      9.31879575755131      3.03412209655153
  S   5.71298737703577      7.33511632007707      4.22465055326848
  O   11.11305574093239     11.02115669964992      3.25429027306425
  O   4.69778797253791      6.91550709066732      2.95608685414245
  O   5.38888995246234      8.80121747393411      4.93031888160488
  N   8.43876396964717      6.71477945398915      3.01191872528551
  N   9.77171875839292      7.01271366304207      2.63129798980754
  N   7.00382248720764      5.05369278387447      4.76790397497369
  H   7.59382068050313      5.65515610113821      5.39584711831736
  N   11.17563292704936      8.85574267719907      2.21990255536357
  C   7.48255256379813      4.66508791066052      0.54714636639521
  C   8.11140459684768      3.47388784844246      0.95675719557816
  H   9.04583031581090      3.15827229437966      0.49133706218875
  C   7.54612283790072      2.68704555516194      2.02449675664694
  H   8.06629911638074      1.78090249805320      2.33962820160493
  C   6.23017130085355      2.93736522047146      2.54901227416396
  C   5.61409243074972      4.15821692104246      2.15029007306208
  H   4.67790633306230      4.49928549923095      2.58849666015040
  C   6.28223141223123      5.04949663957174      1.25912099200009
  H   5.80551504092567      6.01213667887147      1.06656829588327
  C   8.01536459355026      5.52491968850708     -0.56467918318294
  H   7.42814005128625      5.34617202129150     -1.48266574117272
  H   9.06860501769341      5.30569866847924     -0.78760664788323
  H   7.91814955422310      6.59573817715513     -0.32902653772422
  C   5.56115142982846      1.93044732273601      3.47000575601765
  H   6.36755309176250      1.45179935007469      4.05489230281599
  C   4.56156877810965      2.56702352276625      4.45622798602239
  H   5.02456610831033      3.39586630007999      5.01345688401152
  H   4.21509497689882      1.80829167561719      5.17516606797908
  H   3.66635906568661      2.95040579534742      3.93782492076402
  C   4.88540841785290      0.82510485452582      2.60909555394899
  H   4.07260163752098      1.24917320505986      1.99637726113782
  H   4.44758835127618      0.05819218552020      3.26717010354124
  H   5.60020748031095      0.32744160632680      1.93272931574704
  C   7.61319619808450      7.71972775478313      3.26326470390387
  C   9.98953780628754      8.32536312873212      2.58275474886385
  C   11.68030435996220     10.03544921112433      2.46347517153375
  C   12.98473228833586     10.46458164359784      1.89005999413553
  H   12.84139391304232     11.36366722839830      1.26852585227872
  H   13.41171252751144      9.65749234322995      1.28596850816379
  H   13.68018442734497     10.74573156487649      2.69678866684851
  H   10.26082776297560     10.77700030238173      3.67192681024909
  P   9.90418848211020      4.21791931587780      4.00890253165108
  N   11.54194745686125      2.40408118839279      5.43701841872105
  N   12.67400086154335      3.74803443176551      3.70866787335623
  N   11.99399012806735      4.79175938437482      5.83015670970144
  C   10.71188784594279      5.35478912026957      5.42712353599434
  H   10.83572397308229      6.35840978699456      5.00421211222408
  H   10.01766306390630      5.39064079015716      6.27818837310544
  C   11.53332751223400      4.10809689248579      2.87713089053353
  H   11.36181349061624      3.35297193566344      2.09817043209233
  H   11.65438252983220      5.09670976610894      2.41814826510093
  C   10.16533761607895      2.49712945638059      4.95321567610869
  H   9.45090099231075      2.45285717100391      5.78670791036542
  H   9.94624701725129      1.68047596884632      4.25211306833852
  C   12.55912683005141      2.40598343439689      4.34805334322841
  H   12.29311021774033      1.65654086646925      3.59159742557379
  H   13.53204041851770      2.14389586825486      4.78300200034464
  C   11.88744396239844      3.44011084648213      6.44982035598243
  H   12.85896083908554      3.18339755681321      6.89175400312539
  H   11.12762407356619      3.45405112369033      7.24247255328739
  C   13.00817347708226      4.77200272145725      4.73816817926885
  H   13.06370172539787      5.76113478334778      4.26707462982770
  H   13.98422933771318      4.52282313308650      5.17371324644920



65
Complex 6d+
  Ru  0.09631247034826     -0.88837250588155      5.02310852310738
  S   -0.03093668123198      3.34339246129156      3.12761635550413
  S   0.31934130679922      2.06490455559739      6.30019765968553
  O   -0.05099022338095      0.03204857621728     -0.11979231910325
  O   -1.19810736046188      1.94989403677450      6.95851170557138
  O   1.25923634190879      3.38330887142943      6.62922492272881
  N   0.09384042368172      0.79141807935444      3.78047064240997
  N   0.05144267802654      0.76546461185050      2.37243998263285
  N   1.16652718088420      0.20980574844277      6.34264500527253
  H   2.09544399567932      0.53573095193499      5.99527810488057
  N   -0.09316151386552      2.31328971488230      0.52817186196238
  C   -2.09076155165160     -1.63387016254977      4.27121637960897
  C   -1.21988217940787     -2.74996694618256      4.31423332607315
  H   -1.10106535556156     -3.38124724878223      3.43333331217667
  C   -0.48029044169704     -3.04651158852919      5.51674993130731
  H   0.19238171218130     -3.90564097966857      5.52446207823005
  C   -0.67873113303776     -2.31701700000064      6.73371752835264
  C   -1.53683952320530     -1.16530792209330      6.66689017628416
  H   -1.63581710209824     -0.49732386581340      7.52144326127943
  C   -2.18857511751810     -0.80688058883134      5.45650175512610
  H   -2.78833936391351      0.10310372013906      5.43839995372231
  C   -2.90590719929255     -1.30977026364226      3.04897213565969
  H   -3.94683018184341     -1.64450834237414      3.20461269120621
  H   -2.52256117779425     -1.81616789543949      2.15210579799240
  H   -2.94238168138013     -0.22657804883884      2.85813217076363
  C   -0.03109412898908     -2.78811533274686      8.02821260688902
  H   0.94467532596134     -3.22782849647095      7.75211670722252
  C   0.21821903783050     -1.65910319173133      9.04859574728277
  H   0.76098520591717     -0.81860507982889      8.59066593113368
  H   0.80933753861342     -2.04645864691841      9.89317857712558
  H   -0.72753310898062     -1.27717104250990      9.46993372843805
  C   -0.89987386315791     -3.92190165467332      8.64524697541554
  H   -1.89315380853015     -3.54035154896315      8.93314622397512
  H   -0.41236082051979     -4.31022582607037      9.55317458304953
  H   -1.04482404024134     -4.76184495130481      7.94683324893797
  C   0.05624643969373      2.00324017651723      4.31421386685925
  C   -0.02242333319981      2.00183843870698      1.84102530625722
  C   -0.11169387138732      1.37303234992312     -0.40698332071857
  C   -0.20531447653515      1.70459426757324     -1.84982665975031
  H   -0.21520624445563      2.79064958975639     -1.98479620739400
  H   -1.12216771310187      1.26607927810133     -2.27797876962531
  H   0.63983749967638      1.25989588509290     -2.39949933762849
  H   -0.00692134606591     -0.09354362360881      0.88048538980588
  P   2.20930217075099     -1.53416200218978      4.08700523543251
  N   4.77850651783303     -2.68701737594640      4.49945791338042
  N   3.73763138955510     -3.14392211609415      2.31190725581254
  N   4.66261310940936     -0.91128511793903      2.79367446812128
  C   3.44536182035710     -0.23224823623030      3.22725142031482
  H   2.91963321599680      0.21119035366786      2.37171231579919
  H   3.68171742026489      0.55817158272237      3.95237939524723
  C   2.34018284409170     -2.90293822226597      2.65174525841351
  H   1.86384344411661     -3.82353434955953      3.01598513455519
  H   1.78438620103907     -2.53235940434620      1.77969746662631
  C   3.58119688314993     -2.35374953805173      5.26700430826069
  H   3.81685383123843     -1.63764840110332      6.06580017851882
  H   3.14465884808545     -3.25415167852275      5.72017679242390
  C   4.54111692422614     -3.70372872499979      3.43819825880788
  H   4.02366986817024     -4.57324068545958      3.86406480138600
  H   5.51226505816430     -4.02621520775160      3.04181848796710
  C   5.45570049060283     -1.49624482806933      3.91410111899382
  H   6.43046376650886     -1.80941155200919      3.51945868564032
  H   5.61286263630003     -0.73843292511735      4.69266936836540
  C   4.42785198837737     -1.94729239346055      1.74975120015229
  H   3.82745560488070     -1.52447282559876      0.93348494341494
  H   5.39990335218542     -2.26444491180625      1.35109845265545



65
Complex 6+
  Ru  7.75453286840093      4.63528892349829      2.89394062487763
  S   8.80142383936428      9.16455302689657      3.36479061465982
  S   6.31466592364956      7.06009371506352      4.42602219180011
  O   10.75460665761008     10.70364824237196      2.84792528103905
  O   5.00006970099661      7.03592065863460      3.41170475280151
  O   6.26134157411510      7.91316749427156      5.84136895863611
  N   8.53448358815791      6.55652073416865      2.90630705065597
  N   9.81310998888843      6.76762671623530      2.36875243706326
  N   6.89505880279457      5.15161807300173      4.68235391338662
  H   7.56709313102875      5.36555540757010      5.44955013143158
  N   11.34309636229115      8.56999722707375      2.11047872953863
  C   7.43816706339926      4.74752568309147      0.51918517321136
  C   8.03955903801469      3.49847135192315      0.82314413432244
  H   8.95922819869880      3.20372601299747      0.31721106744894
  C   7.45612263167039      2.62978364764538      1.81422177714703
  H   7.94908242548848      1.68180642033671      2.03938920132496
  C   6.20247399546954      2.91686312548427      2.44595881756701
  C   5.60973588005278      4.19030594329332      2.14329517412818
  H   4.72117111127089      4.53056235221030      2.67191665273046
  C   6.23151034825156      5.09832125361648      1.24175041848706
  H   5.77594495672730      6.07847463364579      1.10283230271208
  C   8.05669421387551      5.70095504235667     -0.46833505908970
  H   8.43155592033020      5.16264930770844     -1.35256416330949
  H   8.91031071555304      6.22820239891990     -0.00811948779162
  H   7.33112830930973      6.45561580882475     -0.80232214181565
  C   5.53296075234062      1.89076187108094      3.34905233355746
  H   6.34786843335151      1.33625426526199      3.85133059541854
  C   4.63578085279311      2.51939748575652      4.43446613814972
  H   5.16052721860015      3.32510436039667      4.97136697335992
  H   4.32268193744238      1.74702565810570      5.15466752867271
  H   3.71389827887386      2.94286711257638      4.00086803896994
  C   4.74248488094086      0.87404918590839      2.47914085480264
  H   3.92509792248427      1.37702518847314      1.93618303368540
  H   4.29322824188608      0.09918194876668      3.12057724482594
  H   5.38668748563720      0.37453458176234      1.73651067687709
  C   7.90946141108900      7.59449995524151      3.43197671002994
  C   10.19856917341452      8.06572812628723      2.48630758653053
  C   11.60515610680912      9.92738190664049      2.29967739612729
  C   12.93184553122635     10.42616483800213      1.80066220641665
  H   12.78125969205273     10.98744706352224      0.86240612469894
  H   13.61616140537077      9.59202483349916      1.60183714489431
  H   13.36799729100117     11.12660352304242      2.52797879757576
  P   9.81561673796407      4.18997370089870      3.95534824620183
  N   11.50275205178356      2.48759197506572      5.59594256775941
  N   12.61188622768788      3.79905497978908      3.79155315097120
  N   11.83961739708076      4.94386177876746      5.78272561709236
  C   10.53101395755095      5.42512202504762      5.30776680409664
  H   10.63629601761918      6.40363990591858      4.82793470526518
  H   9.82880295434868      5.51093499884244      6.14773515811080
  C   11.46256729439435      4.04969670990027      2.90373012433522
  H   11.35816672847269      3.24294637313921      2.16562455226683
  H   11.55457741397139      5.01344914543980      2.38863983979588
  C   10.09379777104078      2.56221982871393      5.00776642807273
  H   9.36675683499523      2.53058026564981      5.83180268825977
  H   9.94208676220853      1.68448275986956      4.36362062207029
  C   12.62741236997368      2.52883858420848      4.43512997907044
  H   12.38660651287167      1.70722843510377      3.75050202302221
  H   13.57428123142141      2.34359929656631      4.95825645892655
  C   11.80780830534718      3.75185671708665      6.55804132710824
  H   12.78243219766578      3.52788333805023      7.01021411031986
  H   11.01292672158228      3.76022168782269      7.31396798232659
  C   12.89555555529900      4.91580274555962      4.73473363673212
  H   12.90322089996398      5.86510138362976      4.18969474322495
  H   13.87301975488827      4.75432867496455      5.20781044944638
  H   11.61096444114542      1.61827958480169      6.14069084796837

