85
Ru4 active
 Ru               3.7876177419            16.5356588053             6.9386161462
 Cl               2.3277417333            21.6080280199             5.4486688221
 Cl              -0.0894148050            18.3684681675            10.2660955600
 S                1.9970448584            16.9024478832             8.3315618021
 S                3.2384538341            18.5291093626             5.8772101158
 O                6.4403223232            18.4367718904            10.1298471441
 N                3.0914834520            13.7302756607             6.1735454201
 N                4.0318477450            13.6317806655             8.1422403754
 C                3.6696645805            14.4653737426             7.1460064283
 C                3.1256529735            12.2808039932             6.4401355886
 H                3.8293779742            11.7878030629             5.7580437960
 H                2.1382072033            11.8340644877             6.2943157775
 C                3.5985001766            12.2396693400             7.9090582190
 H                2.7888548449            11.9811243828             8.6019203378
 H                4.4274918325            11.5457247232             8.0744563504
 C                2.6591390658            14.3114381100             4.9360762928
 C                3.6010531397            14.5504195178             3.9199458648
 C                3.1652566847            15.1787601075             2.7509563310
 H                3.8856239304            15.3851602943             1.9627668646
 C                1.8319892934            15.5627450241             2.5785139287
 C                0.9198205265            15.2965510919             3.6045516437
 H               -0.1176406882            15.6008274320             3.4860958578
 C                1.3080799883            14.6745452955             4.7926176658
 C                5.0505504366            14.1605578912             4.0970394150
 H                5.4772861310            14.5980277854             5.0064176986
 H                5.6519047033            14.4944816635             3.2476508168
 H                5.1704613690            13.0739281413             4.1850287007
 C                1.3739656875            16.2424233209             1.3100233526
 H                0.7871428163            15.5569317295             0.6860528095
 H                2.2200531098            16.5945412649             0.7134834031
 H                0.7367953325            17.1039775748             1.5342814850
 C                0.3244392020            14.4546781723             5.9143435904
 H                0.5532371080            15.1224768313             6.7531794786
 H                0.3562928556            13.4269996617             6.2931573928
 H               -0.6969331995            14.6616177988             5.5839671871
 C                4.6369581477            14.0669724596             9.3644012011
 C                6.0375461005            14.2002190984             9.3946727111
 C                6.6217851806            14.7850370922            10.5158360208
 H                7.6986458243            14.9361248462            10.5336124924
 C                5.8474953223            15.2347818145            11.5930556967
 C                4.4679751766            15.0270137739            11.5556578117
 H                3.8550759474            15.3613636447            12.3898675012
 C                3.8365885918            14.4421993604            10.4503772919
 C                6.8687195928            13.7864937396             8.2058387742
 H                6.6899018171            12.7411355470             7.9278878731
 H                7.9356171921            13.9077434641             8.4097373028
 H                6.6217591630            14.4004848494             7.3343909106
 C                6.4955218454            15.9962070110            12.7225348663
 H                7.4499203100            15.5475639834            13.0186053221
 H                5.8497273529            16.0438833708            13.6039091097
 H                6.6982817616            17.0214710841            12.3914405553
 C                2.3405610521            14.2431878428            10.4526923040
 H                1.9354866158            14.1643003375             9.4427778777
 H                1.8384747493            15.0842989627            10.9358784014
 H                2.0749012251            13.3302038692            11.0009605298
 C                5.0585727987            16.9082079604             8.2266494210
 H                4.7543486945            16.9826546525             9.2706712160
 C                6.4152406717            17.3679265579             7.9683926433
 C                7.1042170859            17.1092212767             6.7642557446
 H                6.6224696226            16.4946047664             6.0063460713
 C                8.3775060321            17.6139298754             6.5306098611
 H                8.8848448426            17.3987716678             5.5946993780
 C                9.0045552847            18.3971900944             7.5070019081
 H               10.0026165253            18.7895814195             7.3337385654
 C                8.3496511542            18.6709352924             8.7070491009
 H                8.8181171672            19.2732652648             9.4796974293
 C                7.0679935876            18.1676640387             8.9399809920
 C                5.8479005396            19.7641119507            10.2620737516
 H                6.6137274774            20.4993781811             9.9722340944
 C                5.5233110328            19.9098989025            11.7408526380
 H                4.7984343029            19.1451108336            12.0381258081
 H                5.0894348197            20.8944825361            11.9401570273
 H                6.4247268227            19.7919019457            12.3494505758
 C                4.6205075406            19.9243925717             9.3687161285
 H                4.8534988436            19.7521344777             8.3146574197
 H                4.2233547656            20.9408572775             9.4613084941
 H                3.8323499323            19.2227423512             9.6559211315
 C                1.5277734974            18.5942983034             8.0486125304
 C                0.6088607463            19.2380428395             8.8954335039
 C                0.2239275562            20.5602299530             8.6983842946
 H               -0.4846458825            21.0237796653             9.3756472072
 C                0.7625397476            21.2759701410             7.6306233661
 H                0.4822156100            22.3091737373             7.4593415493
 C                1.6736384582            20.6551552779             6.7803342622
 C                2.0765391240            19.3204107574             6.9634852797
87
Ru4 O2 attack
 Ru               3.6729417677            16.6923778509             6.7337584717
 Cl               2.9060637611            22.1545559059             6.5753876243
 Cl               0.5098592522            18.1622881627            10.8029433905
 S                1.8802832938            16.9592459922             8.1552779878
 S                3.3171537755            18.9883201312             6.1169303968
 O                5.8319840169            18.0488829647            10.5473171045
 N                2.9665369919            13.7714606006             5.9669137071
 N                3.7348015949            13.8377806686             8.0060199096
 C                3.4827199157            14.5870636391             6.9098838219
 C                2.7358239778            12.3950676845             6.4546615004
 H                3.1306473122            11.6653862768             5.7435397435
 H                1.6583253256            12.2203667665             6.5602631863
 C                3.4716665637            12.3988746816             7.7996383859
 H                2.8726600398            12.0014518106             8.6228246147
 H                4.4199714481            11.8485602284             7.7678266891
 C                2.5878094419            14.0999051892             4.6218693900
 C                3.5102212122            13.8201713180             3.5944877178
 C                3.1296062123            14.0785230780             2.2793037595
 H                3.8373356051            13.8821880319             1.4768281899
 C                1.8701088576            14.6058579240             1.9698724530
 C                0.9824198998            14.8698314258             3.0141314769
 H                0.0016384349            15.2824689436             2.7885318507
 C                1.3150610331            14.6182785622             4.3511911719
 C                4.8948226683            13.3143161185             3.9160766913
 H                5.4395390259            14.0519109314             4.5144887458
 H                5.4647094006            13.1323036553             3.0012500874
 H                4.8758283985            12.3796981022             4.4884221973
 C                1.4825900769            14.8552260938             0.5312272869
 H                1.1854354438            13.9214709410             0.0370567586
 H                2.3205400594            15.2701600586            -0.0385108616
 H                0.6430726312            15.5518804027             0.4550428548
 C                0.3349137818            14.9398269898             5.4514965773
 H                0.4982936301            15.9530934064             5.8337131411
 H                0.4379301363            14.2667799852             6.3068113568
 H               -0.6942231908            14.8779749500             5.0864104081
 C                4.4516745891            14.2472687502             9.1750595067
 C                5.8575691426            14.3278990762             9.1058079484
 C                6.5505604448            14.7158917481            10.2506165264
 H                7.6327414296            14.8145663054            10.2041336345
 C                5.8845788507            15.0226293889            11.4433827044
 C                4.4961388898            14.8991289212            11.4836604326
 H                3.9654839616            15.1331804782            12.4040777737
 C                3.7542344687            14.5075144542            10.3627276118
 C                6.5873213467            14.0518467265             7.8128141874
 H                6.3893515584            13.0407899772             7.4376989644
 H                7.6671856022            14.1548671031             7.9460384639
 H                6.2767502686            14.7510465251             7.0301896539
 C                6.6550917975            15.5502756423            12.6272022650
 H                7.6378263018            15.0757375640            12.7169348471
 H                6.1139459277            15.4006856765            13.5662759036
 H                6.8142407244            16.6267941272            12.4960392156
 C                2.2531073004            14.3853293426            10.4694199473
 H                1.7928449221            14.1275934445             9.5146102089
 H                1.8136319305            15.3345241317            10.7896908403
 H                1.9823071572            13.6206877909            11.2073811868
 C                4.8651799322            17.0947676030             8.1534839908
 H                4.3903244623            17.1489202873             9.1298533107
 C                6.2370147863            17.5367858100             8.2339264725
 C                7.1548076109            17.5381788187             7.1580214086
 H                6.8249912914            17.1881583609             6.1903236507
 C                8.4555829704            17.9932353892             7.3184620800
 H                9.1397616469            17.9847636077             6.4752462720
 C                8.8808547029            18.4715666409             8.5630664572
 H                9.9004275152            18.8259992949             8.6909591718
 C                8.0021841230            18.5005848316             9.6433900200
 H                8.3202314575            18.8710662952            10.6128258982
 C                6.6928869268            18.0436174555             9.4891555122
 C                5.4468000485            19.3369163795            11.1137707859
 H                6.3257602344            19.7639295415            11.6196043050
 C                4.3710704730            18.9986369510            12.1350065045
 H                3.4963592900            18.5743013554            11.6323973986
 H                4.0605663901            19.9010024493            12.6705538873
 H                4.7436747994            18.2694225858            12.8602420567
 C                4.9531485147            20.2896846373            10.0318552523
 H                5.7370414053            20.5216972672             9.3057063974
 H                4.6191704962            21.2276809579            10.4852692901
 H                4.1096614704            19.8505346259             9.4959470774
 C                1.8169298408            18.7061173294             8.4324619809
 C                1.1701655980            19.2373187593             9.5655986996
 C                1.0503098772            20.6059646576             9.7735227020
 H                0.5574356620            20.9793603601            10.6637008355
 C                1.5770265334            21.4859282727             8.8275084196
 H                1.4928149965            22.5580178487             8.9662056240
 C                2.2360358760            20.9879279235             7.7095394297
 C                2.4031125245            19.6026693490             7.4897893961
 O                5.2287492696            16.3653791954             5.2195815112
 O                4.2217909903            16.5018656526             4.4144874934
87
Ru4 ts
 Ru               3.8495872443            17.2695420630             6.5975201248
 Cl              -1.6029673045            18.0098984751             6.2069595795
 Cl               2.0469825645            20.3714036890            10.7547680156
 S                3.4277089357            18.7588892112             8.3347619048
 S                1.5789883292            17.5773960503             6.0244720076
 O                6.6264984076            18.9425823029             8.7493121566
 N                3.2948563583            14.2850537911             6.3338725107
 N                3.7650586199            14.8286104362             8.4034370565
 C                3.6437652831            15.3017834008             7.1447940048
 C                3.2294294410            12.9922139913             7.0457230123
 H                4.0486414321            12.3482047647             6.7058650707
 H                2.2828297596            12.4931274782             6.8241141224
 C                3.3653306633            13.4110416445             8.5140209829
 H                2.4208765028            13.3407859428             9.0649711116
 H                4.1253974481            12.8453729768             9.0576889802
 C                2.9701616849            14.3050486693             4.9365426642
 C                3.9977599054            14.1792851561             3.9873006562
 C                3.6411566922            14.1567601557             2.6385561501
 H                4.4275856035            14.0800497141             1.8909413070
 C                2.3095458337            14.2553076610             2.2252897225
 C                1.3133806393            14.3503831820             3.1997800673
 H                0.2715250937            14.4197847740             2.8946570153
 C                1.6167029300            14.3597687158             4.5641922025
 C                5.4502840916            14.1382653935             4.3858780068
 H                5.8321956653            15.1624682414             4.4117319309
 H                6.0381860152            13.5638834141             3.6637198054
 H                5.6029099581            13.7040518814             5.3783947955
 C                1.9574591636            14.2250207996             0.7564155672
 H                1.8454881486            13.1930297488             0.4002919468
 H                2.7374350078            14.6961773610             0.1502713598
 H                1.0146636604            14.7441699106             0.5598721644
 C                0.4969341985            14.3775625937             5.5790796476
 H               -0.3012066423            15.0545636334             5.2644485598
 H                0.8335478993            14.7116901681             6.5614192578
 H                0.0602025891            13.3753817255             5.6866693615
 C                4.0634768125            15.5641153909             9.5969741270
 C                5.3904525178            15.5930664426            10.0451405404
 C                5.6761871121            16.3222195475            11.2037073459
 H                6.7043331115            16.3697962347            11.5536958680
 C                4.6702450150            16.9725966682            11.9244431346
 C                3.3485945172            16.8729444998            11.4737269940
 H                2.5585719898            17.3773805268            12.0244994003
 C                3.0193615250            16.1708512915            10.3137083997
 C                6.4614785763            14.8167643273             9.3234835039
 H                6.2914320033            13.7366055916             9.4183044139
 H                7.4491617641            15.0359367889             9.7294916223
 H                6.4842853785            15.0525969677             8.2583612630
 C                4.9929880769            17.7821374578            13.1578048223
 H                5.9930376404            17.5554268672            13.5392760701
 H                4.2714299356            17.5924060543            13.9594667365
 H                4.9552069751            18.8548005693            12.9365938683
 C                1.5873261812            16.0669601936             9.8484673499
 H                1.5085219648            16.1676245919             8.7638620758
 H                0.9711712643            16.8491073128            10.2973656558
 H                1.1516292134            15.0992128764            10.1279452401
 C                5.8182078791            18.0159477110             6.3219110238
 H                5.7498488313            19.1039249044             6.3217467798
 C                7.0020403254            17.4495249018             6.9752512227
 C                7.7754820206            16.4404687676             6.3780939884
 H                7.4574676495            16.0695874325             5.4131714305
 C                8.9403952728            15.9695438805             6.9778912911
 H                9.5308213736            15.2021866262             6.4862707146
 C                9.3490121193            16.5013747898             8.2003143116
 H               10.2581810453            16.1461720037             8.6780154769
 C                8.5968410879            17.4983825960             8.8252037413
 H                8.9314398316            17.8996134755             9.7737573235
 C                7.4259235689            17.9765903696             8.2260528636
 C                7.0152854046            19.6479381456             9.9488337989
 H                7.3615832890            18.9128165777            10.6884753881
 C                5.7521549350            20.3114513237            10.4747565576
 H                5.3489982935            21.0088117694             9.7355136732
 H                5.9787692172            20.8627147235            11.3935089290
 H                4.9830467473            19.5659951391            10.6785999075
 C                8.1176280977            20.6572692645             9.6295348489
 H                9.0004233571            20.1768594152             9.2001700816
 H                8.4210864656            21.1874909367            10.5380607584
 H                7.7433640604            21.3905865925             8.9084194421
 C                1.6822416085            19.0063807866             8.3857536133
 C                1.0726188272            19.7219133034             9.4350326850
 C               -0.3025514438            19.9193585537             9.4882881966
 H               -0.7380024782            20.4736391055            10.3119295783
 C               -1.1126011503            19.3929270097             8.4807889502
 H               -2.1872002008            19.5336657707             8.5071169867
 C               -0.5349259964            18.6788471888             7.4376600905
 C                0.8574582084            18.4748276976             7.3592895184
 O                4.2271691538            16.9228800332             4.7504869555
 O                5.8344067669            17.5673766809             4.6595546617
87
Ru4 oxo
 Ru               3.1310785203            17.0199011773             6.3981547740
 Cl              -1.6012148597            18.8403628937             8.3017180247
 Cl               4.0752197628            20.9622012603             9.9831674246
 S                3.8866565595            18.4179497882             8.0341554843
 S                1.0223454382            17.2941031494             7.2391975338
 O                8.2092179480            19.1314415513             9.2694159047
 N                3.4721795465            14.0726909211             6.2607961336
 N                3.5426930148            14.6655500377             8.3695769202
 C                3.4348213158            15.1245632049             7.1039385024
 C                3.6853938720            12.7888587540             6.9552384871
 H                4.6721017558            12.3829637345             6.7027541202
 H                2.9289100620            12.0634596789             6.6425966583
 C                3.5634464803            13.1903934131             8.4357943868
 H                2.6379331742            12.8285834074             8.8990337296
 H                4.4066574107            12.8512775783             9.0436480273
 C                3.3825533207            14.1275615665             4.8309031803
 C                4.5598069649            14.2666915659             4.0787719866
 C                4.4429272101            14.2969683153             2.6884040035
 H                5.3424469436            14.4139011513             2.0879084281
 C                3.2018042435            14.2042370313             2.0502038565
 C                2.0506821481            14.0783525562             2.8333704237
 H                1.0783491898            14.0208380963             2.3497950036
 C                2.1184383749            14.0388117219             4.2284235271
 C                5.8994551454            14.4525486317             4.7478898902
 H                5.9801257309            15.4613172437             5.1656738439
 H                6.7134843051            14.3224011051             4.0287364137
 H                6.0599877580            13.7439876146             5.5675703714
 C                3.1176247453            14.2197634617             0.5424719577
 H                3.3390526334            13.2287971871             0.1264940580
 H                3.8396541876            14.9210313073             0.1127940906
 H                2.1197793525            14.5065137729             0.1991442108
 C                0.8655541063            13.9574605813             5.0663247946
 H               -0.0082545838            13.7428470786             4.4455610599
 H                0.6834797123            14.9050264337             5.5854756454
 H                0.9344084026            13.1798260840             5.8348226445
 C                3.7686256277            15.4576200621             9.5431085990
 C                5.0933503592            15.8341903124             9.8310676763
 C                5.3208459107            16.6669243021            10.9257315154
 H                6.3374304229            16.9876443280            11.1416294361
 C                4.2648985752            17.1296014000            11.7214326152
 C                2.9706996038            16.6933101613            11.4337757095
 H                2.1433014400            17.0341437466            12.0525882830
 C                2.6956477867            15.8455721072            10.3541698220
 C                6.2265372901            15.3878632920             8.9408234203
 H                6.3128555918            14.2946066211             8.9082997368
 H                7.1808526563            15.7863931183             9.2908733145
 H                6.0787602134            15.7300178647             7.9124095866
 C                4.5138082132            18.1207276644            12.8330830315
 H                5.5210194958            18.0173312986            13.2491271302
 H                3.7929872079            18.0042099914            13.6481801141
 H                4.4171118297            19.1442357928            12.4509898133
 C                1.2827945531            15.3738946670            10.1113971550
 H                1.1635423780            14.9300721975             9.1226773085
 H                0.5783923150            16.2075797657            10.1801049199
 H                0.9946674285            14.6311743896            10.8661020610
 C                7.0866807342            18.0987688296             6.9576481018
 H                6.6438647002            18.9802687152             7.4481633198
 C                8.4165528605            17.6712760798             7.4417345288
 C                9.1176782034            16.6828146112             6.7397597821
 H                8.6532867184            16.2839310308             5.8426642149
 C               10.3576560853            16.2344324572             7.1781739680
 H               10.8998815819            15.4756760597             6.6226252393
 C               10.8981340133            16.7757144344             8.3482428791
 H               11.8660431795            16.4346284751             8.7066664971
 C               10.2194419324            17.7535827920             9.0745925004
 H               10.6645534167            18.1483960790             9.9792915190
 C                8.9713500802            18.2132422512             8.6262700565
 C                8.6456236080            19.7434328521            10.5019156619
 H                9.0766794584            18.9654937485            11.1477725519
 C                7.3779529014            20.2861029156            11.1464253254
 H                6.9377163741            21.0611682786            10.5127042522
 H                7.6049314407            20.7192438201            12.1253744482
 H                6.6375509571            19.4929805301            11.2698920332
 C                9.6740152605            20.8367121678            10.2166910914
 H               10.5561819573            20.4432348698             9.7052205955
 H                9.9981425359            21.3055326626            11.1514343464
 H                9.2252003789            21.6052032939             9.5798506691
 C                2.4298215535            19.2476440402             8.5936071998
 C                2.5034836440            20.3611029352             9.4523526813
 C                1.3664687845            21.0015863870             9.9260078249
 H                1.4629950494            21.8595830808            10.5817306151
 C                0.1062138566            20.5298315210             9.5522332365
 H               -0.7940072507            21.0174024913             9.9087832620
 C                0.0084896559            19.4211399497             8.7205240278
 C                1.1501168636            18.7585557564             8.2297742857
 O                3.4464375676            17.3627144670             4.7703084316
 O                6.4787146477            17.5066378522             6.0752274826
103
Ru6 active
 Ru               3.7789982314            16.6085001560             6.9409634496
 Cl               1.7282341008            21.0091594672             4.3645944466
 Cl              -0.6037758413            18.3872928251             9.5832184341
 S                1.9090907216            17.0272225299             8.1944139828
 S                3.1122706695            18.3172214892             5.5143112584
 O                6.5740820851            17.9442251184            10.3370758974
 N                2.8833799557            13.8024463861             6.6779337767
 N                4.0064768078            13.9233384843             8.5504925248
 C                3.6328435039            14.6175561734             7.4585134608
 C                2.8282877802            12.4192450133             7.1847636668
 H                3.4719022802            11.7722590575             6.5739370626
 H                1.8081389426            12.0312861142             7.1452117330
 C                3.3515832178            12.5947083437             8.6164162823
 H                2.5367587258            12.6229103251             9.3466513558
 H                4.0659787241            11.8275933133             8.9232215251
 C                2.5576234801            14.1095645499             5.3118796139
 C                3.5609162431            13.9648147521             4.3272669012
 C                3.2249562936            14.2540884303             3.0018449583
 H                3.9807190081            14.1634620478             2.2264644261
 C                1.9367332819            14.6589088948             2.6635866255
 C                0.9608444758            14.7833765962             3.6470076978
 C                1.2474752871            14.5171520076             4.9904810696
 C                4.9780247737            13.5134089444             4.6641057355
 H                5.0331040488            13.3212310612             5.7364123488
 C                0.1662426459            14.6609455841             6.0507693378
 H                0.6638265886            14.7079271535             7.0225114263
 C                4.8806679830            14.3356077509             9.6107812949
 C                6.2793131882            14.2735727116             9.3998549143
 C                7.1091958885            14.4809292990            10.5040310319
 C                6.5768522254            14.7354295428            11.7663750793
 C                5.2032513934            14.8505064112            11.9361207696
 C                4.3266949302            14.6750741668            10.8580525920
 C                6.8665551105            14.0001972357             8.0160646513
 H                6.2328998227            14.5252217299             7.2939249123
 C                2.8311855268            14.8864015978            11.0563173475
 H                2.3467730346            14.8331268186            10.0768200264
 C                4.9569403549            17.2376989301             8.2254994763
 H                4.5838758402            17.4557945974             9.2263477860
 C                6.3449663570            17.6129232480             8.0083412167
 C                6.9224563791            17.6609418292             6.7220052531
 H                6.2953083619            17.4387278088             5.8634097556
 C                8.2441300626            18.0326774264             6.5188426715
 H                8.6536994582            18.0710940659             5.5141908692
 C                9.0354541219            18.3663218357             7.6207538068
 H               10.0746229449            18.6515071837             7.4809006876
 C                8.5015325698            18.3466912030             8.9084992116
 H                9.1268620449            18.6181268302             9.7511194933
 C                7.1627987331            17.9875118834             9.1124036659
 C                7.0776015299            18.7487998600            11.4248415633
 H                8.1307160206            18.4905866684            11.6070637936
 C                6.2501042796            18.3397683953            12.6354765894
 H                5.1899303986            18.5346249137            12.4456704710
 H                6.5615826608            18.9090253290            13.5165618466
 H                6.3689601200            17.2740637056            12.8370443438
 C                6.9420495631            20.2365202617            11.1038407028
 H                7.5141123318            20.5144320431            10.2151838173
 H                7.3003376090            20.8378099005            11.9454983081
 H                5.8899869615            20.4796057571            10.9237866772
 C                1.2080143491            18.5094000314             7.5183546112
 C                0.0907801064            19.1075751744             8.1254243900
 C               -0.5054085167            20.2521238111             7.6087385633
 H               -1.3653039546            20.6869312767             8.1058913346
 C                0.0172555268            20.8278833455             6.4514600818
 H               -0.4270368300            21.7223603488             6.0296763598
 C                1.1205213718            20.2460463997             5.8325578634
 C                1.7376514078            19.0868796758             6.3384373166
 C                6.0064816275            14.6161920950             4.3570375587
 H                7.0081841159            14.3164144217             4.6852063262
 H                6.0517080250            14.8365137476             3.2850415310
 H                5.7467948487            15.5457681800             4.8728595030
 C                5.3427011858            12.1992993975             3.9485822257
 H                6.3390295361            11.8600670128             4.2540287580
 H                4.6252190301            11.4063604890             4.1856962841
 H                5.3524691742            12.3236054865             2.8603452157
 C               -0.7733975497            13.4388437529             6.0404672955
 H               -1.5260669341            13.5263870521             6.8318083183
 H               -1.2988740646            13.3604730238             5.0815487930
 H               -0.2280172894            12.5003822805             6.1925210594
 C               -0.6331008046            15.9659207708             5.8897635425
 H               -1.2536321709            16.1365708219             6.7751710475
 H                0.0330444136            16.8232343934             5.7765482233
 H               -1.2992757189            15.9294251492             5.0198805353
 C                6.8479814042            12.4976355992             7.6718052786
 H                7.2587687151            12.3293394363             6.6696221045
 H                7.4587036167            11.9335354441             8.3857615001
 H                5.8393041426            12.0786555424             7.6895501375
 C                8.2909975016            14.5491523485             7.8360589191
 H                8.5776246729            14.4886028490             6.7810677140
 H                8.3662427829            15.5936807968             8.1434470394
 H                9.0253785485            13.9660720721             8.4043261913
 C                2.5414609825            16.2913269079            11.6181468723
 H                1.4630374465            16.4763461687            11.6358071745
 H                2.9229026822            16.3990470975            12.6398535186
 H                2.9933098335            17.0643473932            10.9925190564
 C                2.2199407383            13.8030850796            11.9647058029
 H                1.1367942771            13.9405046664            12.0503077293
 H                2.4075206314            12.7933221907            11.5837634346
 H                2.6447690380            13.8552164819            12.9735070085
 H               -0.0374988782            15.1065705422             3.3704668696
 H                1.6935504786            14.8820032883             1.6282392605
 H                4.8001531984            15.0943680624            12.9146824656
 H                7.2426084173            14.8689321087            12.6152138168
 H                8.1858727998            14.4444677047            10.3813250326
105
Ru6 O2 attack
 Ru               3.7745607497            16.7371197998             6.7719081695
 Cl               2.8344471376            22.1430537550             6.2212451321
 Cl              -0.2057317560            18.2867916685            10.1463807786
 S                1.9156489035            17.0212397072             8.0928833022
 S                3.4444198265            18.9894331859             6.0491718202
 O                6.0549044570            17.8106430925            10.6601837365
 N                2.9077841706            13.8646533175             6.1058988070
 N                3.7418778475            13.9152948385             8.1263690952
 C                3.5344120841            14.6475639033             7.0092134920
 C                2.5833614301            12.5195441100             6.6211882441
 H                3.0376362676            11.7534125753             5.9876456014
 H                1.4981547310            12.3749955052             6.6096989797
 C                3.1686629608            12.5517004664             8.0405914593
 H                2.4026364160            12.4198108133             8.8071827847
 H                3.9477641143            11.8026211210             8.2071369458
 C                2.6715434438            14.1421151748             4.7133424414
 C                3.6270968662            13.6898277739             3.7744411143
 C                3.3537727368            13.8883613070             2.4189733208
 H                4.0704573672            13.5515134131             1.6755127689
 C                2.1831000283            14.5199606416             2.0082297337
 C                1.2575338483            14.9560974790             2.9499918364
 H                0.3455659478            15.4434876681             2.6188709856
 C                1.4756478687            14.7697129254             4.3207743904
 C                4.9105095441            12.9746273935             4.1863358870
 H                4.9886787928            13.0171075994             5.2748814539
 C                0.4186388021            15.2105319948             5.3222723712
 H                0.8382761781            15.1106844531             6.3257432788
 C                4.6182206601            14.2322170693             9.2185191704
 C                6.0192937477            14.2317990007             9.0005608410
 C                6.8454140073            14.4367857537            10.1093384778
 H                7.9215227102            14.4568799528             9.9767032107
 C                6.3145395691            14.6210974006            11.3832743271
 C                4.9387346463            14.6258712243            11.5715135091
 H                4.5342435452            14.7867734995            12.5661800004
 C                4.0622658038            14.4466123293            10.4945794628
 C                6.6335988070            13.9916526879             7.6216608945
 H                5.9609615632            14.4178892532             6.8746142264
 C                2.5577961989            14.4848509450            10.7336624367
 H                2.0626540983            14.5184169861             9.7584638377
 C                4.9282426738            17.1531629866             8.2111817346
 H                4.5163196632            17.0115508426             9.2060443090
 C                6.2138963667            17.7997278288             8.2518724640
 C                6.9421372160            18.2088671543             7.1072716030
 H                6.5303739356            18.0047320908             6.1295399713
 C                8.1566646818            18.8671217323             7.2236111565
 H                8.6948964484            19.1693660971             6.3305037875
 C                8.6828559243            19.1449520813             8.4907130800
 H                9.6414676458            19.6486014463             8.5836163143
 C                7.9787586833            18.7879874565             9.6386120989
 H                8.3684030142            19.0062883051            10.6280260470
 C                6.7496720364            18.1365132259             9.5297545610
 C                5.4357552526            18.9222652540            11.3722563006
 H                6.1994422487            19.7011678138            11.5129270758
 C                5.0217911539            18.3526375441            12.7193814553
 H                4.2931053506            17.5502477829            12.5741632678
 H                4.5670308904            19.1319070275            13.3381717182
 H                5.8888284183            17.9425732915            13.2451834968
 C                4.2646764655            19.4966984523            10.5774072383
 H                4.5740713083            19.8264212358             9.5814618461
 H                3.8436297633            20.3606283535            11.1019234956
 H                3.4699075255            18.7555794029            10.4536746520
 C                1.6181058295            18.7668507255             8.1287057746
 C                0.6821623063            19.3208544845             9.0245981999
 C                0.4209601381            20.6847450679             9.0693027629
 H               -0.3003043777            21.0754310517             9.7777677487
 C                1.0988797451            21.5363812011             8.1975336727
 H                0.9138783105            22.6045917291             8.2156044299
 C                2.0194394410            21.0131716145             7.2973655893
 C                2.3067619516            19.6322359769             7.2313497623
 O                5.4303080848            16.3829638721             5.3673316034
 O                4.4697644324            16.4128523164             4.4981094950
 H                1.9917262594            14.6708163692             0.9490813113
 H                6.9793371169            14.7784311983            12.2280655777
 C                6.1772692280            13.6434261816             3.6199349263
 H                7.0677882609            13.1043777882             3.9644827509
 H                6.1871767197            13.6218276632             2.5248036714
 H                6.2572542874            14.6817448226             3.9424338831
 C                4.8660581130            11.4896147195             3.7716480140
 H                5.7466551641            10.9580879945             4.1494250170
 H                3.9725648496            10.9814812274             4.1500390546
 H                4.8579871929            11.3918501885             2.6804557017
 C                0.0342149599            16.6892025894             5.1392800576
 H               -0.6350901051            17.0043831400             5.9459497741
 H                0.9180385818            17.3323396181             5.1663186262
 H               -0.4837590823            16.8560504696             4.1880839733
 C               -0.8196903745            14.2971308501             5.2381642177
 H               -1.5601345861            14.5843509812             5.9927457495
 H               -1.2954638888            14.3683656655             4.2534108050
 H               -0.5554782256            13.2456494261             5.4012525832
 C                6.7798857238            12.4827685747             7.3375300680
 H                7.2196622499            12.3209763275             6.3471776328
 H                7.4348784461            12.0131447546             8.0802401647
 H                5.8197425236            11.9607606587             7.3624753540
 C                7.9926239531            14.6845139931             7.4213407035
 H                8.2724051238            14.6339869115             6.3641421124
 H                7.9574419185            15.7370952875             7.7092236808
 H                8.7904871400            14.1965488479             7.9934483286
 C                2.1283469041            15.7518459318            11.4929456522
 H                1.0371129362            15.8088098929            11.5488179999
 H                2.5161178506            15.7604449347            12.5178711733
 H                2.4738754335            16.6506890022            10.9789865618
 C                2.0874605554            13.2261902040            11.4895709766
 H                0.9974212706            13.2255447792            11.5976672231
 H                2.3816436428            12.3029441812            10.9794700652
 H                2.5250232952            13.1951267787            12.4937524572
105
Ru6 ts
 Ru               3.4508343136            17.2646391376             6.6726496228
 Cl              -1.2588165058            19.4649351846             8.5025542986
 Cl               4.1587527975            19.4320213676            11.6989164277
 S                4.0925535457            18.2200609220             8.7096076460
 S                1.4134096184            18.3861647685             7.0364402298
 O                6.8790841622            19.6278051265             7.2542424119
 N                3.7145024891            14.2576632512             5.9732699183
 N                3.4651641268            14.5498034630             8.1394088780
 C                3.5873305288            15.1920561264             6.9542914529
 C                3.8543476291            12.8938294722             6.5490210601
 H                4.9070902485            12.5914015462             6.5283910095
 H                3.2733793084            12.1819025308             5.9615362984
 C                3.3378432136            13.0839239821             7.9651599174
 H                2.2889471104            12.7912554177             8.0678963465
 H                3.9196276761            12.5594550165             8.7237479362
 C                3.4123231146            14.3281759946             4.5620341435
 C                4.4038479780            13.9482756037             3.6394218783
 C                4.0516689472            13.8640352069             2.2874879893
 H                4.8051400557            13.5769872656             1.5599530156
 C                2.7597763020            14.1438559684             1.8628263421
 C                1.7917180977            14.5118276437             2.7915673792
 H                0.7832856897            14.7255930495             2.4526678588
 C                2.0889423256            14.6097850152             4.1530610862
 C                5.8325773468            13.6079083070             4.0419628907
 H                5.9388844525            13.8083780317             5.1105460943
 C                0.9717557168            14.9635785692             5.1266585468
 H                1.4179223006            15.3177423659             6.0563453955
 C                3.1941190681            15.0825494675             9.4517705239
 C                4.2847955811            15.4174034019            10.2845209417
 C                3.9976789186            15.8349675132            11.5871208418
 H                4.8054426825            16.1245563606            12.2482757288
 C                2.6829590242            15.9298372195            12.0386278096
 C                1.6261403695            15.5999176845            11.1996911105
 H                0.6062131053            15.6818054445            11.5622493579
 C                1.8560657514            15.1590172502             9.8891555837
 C                5.7215316042            15.3734933763             9.7690575363
 H                5.6973264052            15.6714449073             8.7175153354
 C                0.6715307400            14.7149702111             9.0345751257
 H                1.0256631679            14.5541490754             8.0139010233
 C                5.2930846874            17.8694147951             5.9170638667
 H                5.1884935202            18.9252008540             5.6761349003
 C                6.5745624440            17.4404427885             6.4739552779
 C                7.0079068518            16.1152508282             6.3712556924
 H                6.3526610104            15.4269332354             5.8598069828
 C                8.2295049363            15.7063809491             6.8946875570
 H                8.5521359493            14.6747625082             6.7895824396
 C                9.0340021270            16.6403273934             7.5509767968
 H                9.9942317210            16.3413992432             7.9626651056
 C                8.6186741105            17.9656962811             7.6922613802
 H                9.2568366547            18.6716108477             8.2093342147
 C                7.3871045205            18.3751985078             7.1642362263
 C                7.4636157695            20.6132633681             8.1316672492
 H                7.8525480445            20.1017919126             9.0223127657
 C                6.3148848904            21.5256275448             8.5418804743
 H                5.8737832710            21.9955131994             7.6567977711
 H                6.6761823710            22.3131156613             9.2110415229
 H                5.5394079069            20.9508587006             9.0535593810
 C                8.5837384238            21.3525922328             7.4012021884
 H                9.3657566329            20.6670000431             7.0628980316
 H                9.0400759284            22.1015503485             8.0568598318
 H                8.1767723263            21.8623154465             6.5220910994
 C                2.6494657690            18.8903263266             9.4535988407
 C                2.6611212760            19.3968446507            10.7692146882
 C                1.5089010640            19.8768154819            11.3781022462
 H                1.5486534522            20.2432213062            12.3976164642
 C                0.3071223202            19.8804661720            10.6682171407
 H               -0.6036561705            20.2466328791            11.1285089948
 C                0.2800830484            19.4218598267             9.3558983743
 C                1.4360240487            18.9291541530             8.7186975488
 O                3.2512109099            17.1566503154             4.7676032873
 O                4.9572031697            17.0434559538             4.4446402556
 H                2.5042387159            14.0744664738             0.8088833396
 H                2.4848126459            16.2783079900            13.0484888176
 C                6.8560801535            14.4939816080             3.3083417819
 H                7.8627531628            14.3242506681             3.7067056747
 H                6.8799882407            14.2682161716             2.2369536529
 H                6.6044763330            15.5497896722             3.4298566999
 C                6.1345713178            12.1132547986             3.8223229824
 H                7.1491836211            11.8707308360             4.1576366095
 H                5.4321512795            11.4729555049             4.3671080127
 H                6.0618336105            11.8513175561             2.7613578110
 C                0.0873344133            16.1170524532             4.6264160176
 H               -0.5745402854            16.4538191708             5.4300894888
 H                0.7050394023            16.9638520637             4.3151789890
 H               -0.5410428451            15.8169018170             3.7804189775
 C                0.1324932801            13.7166772172             5.4624323978
 H               -0.6569806143            13.9626711470             6.1814959626
 H               -0.3410957610            13.3140745444             4.5603716623
 H                0.7496249504            12.9203954100             5.8954937358
 C                6.3225286381            13.9555893506             9.8330452320
 H                7.3482506752            13.9682142130             9.4482396760
 H                6.3481938846            13.5881894875            10.8653617088
 H                5.7569394728            13.2364226032             9.2348083294
 C                6.6541295247            16.3607291111            10.4894262042
 H                7.6067579513            16.4128815022             9.9555266480
 H                6.2231268932            17.3643463411            10.5186858602
 H                6.8662895708            16.0431253238            11.5172950613
 C               -0.4488164332            15.7631680214             8.9477478486
 H               -1.2543118820            15.3934312233             8.3032733601
 H               -0.8869308520            15.9785277142             9.9276960336
 H               -0.0831033901            16.6960673281             8.5242102109
 C                0.0998260913            13.3820609679             9.5634911824
 H               -0.6765241575            13.0037274380             8.8892985060
 H                0.8692607219            12.6101259362             9.6683594677
 H               -0.3521238819            13.5249231428            10.5511352565
105
Ru6 oxo
 Ru               3.7365298699            17.5782978852             7.3084979834
 Cl              -1.1952532619            19.6809211250             6.7892513619
 Cl               2.6918199136            20.5274276362            11.6643952630
 S                3.4258409096            18.3096660948             9.4349300351
 S                1.5247828423            17.9830402634             6.9262449696
 O                8.2093817145            17.8516229361             7.6670236876
 N                3.9301926022            14.8475441221             6.2674127186
 N                3.5977537938            14.7065742306             8.4390621899
 C                3.6748474193            15.5531720549             7.3941828340
 C                4.3111539280            13.4503358758             6.5943333826
 H                5.4012029999            13.3637723389             6.5962752267
 H                3.8844263531            12.7593557714             5.8669147871
 C                3.7416667199            13.2946229356             8.0079899252
 H                2.7623588658            12.8024019075             8.0307632575
 H                4.4230349030            12.7702354221             8.6810679026
 C                3.6764074866            15.2717279693             4.9096066032
 C                4.7573279958            15.6247020043             4.0789135330
 C                4.4848574576            15.9334240868             2.7401118426
 H                5.3027258766            16.2023264429             2.0793808314
 C                3.1842814437            15.9112103930             2.2509764979
 C                2.1240867912            15.5810545258             3.0919022964
 H                1.1132998994            15.5823730541             2.6988887052
 C                2.3411777366            15.2501950138             4.4332596550
 C                6.1874700061            15.6567542135             4.5918762133
 H                6.1306635776            15.6736706600             5.6808405577
 C                1.1635741111            14.8599652064             5.3227143368
 H                1.4117920266            15.1537488297             6.3435523685
 C                3.2913565891            15.0028363317             9.8152623993
 C                4.3536197322            15.1001898742            10.7330034357
 C                4.0434826280            15.3424420587            12.0765024627
 H                4.8486244011            15.4388711175            12.7989605348
 C                2.7228055893            15.4658996775            12.4934239566
 C                1.6849670714            15.3547190829            11.5717203620
 H                0.6583447241            15.4585388897            11.9082156905
 C                1.9428282952            15.1279635533            10.2157271602
 C                5.8048405478            14.9767091210            10.2994304739
 H                5.8161077237            14.7264013159             9.2390312195
 C                0.7849039230            15.0210124702             9.2327089018
 H                1.1862746655            15.1748771694             8.2303366252
 C                7.6991829080            15.1496616100             7.5129140775
 H                6.9270894939            15.8922141401             7.7715021525
 C                8.9973587641            15.7103631353             7.1163850995
 C               10.0101850847            14.8586562236             6.6515541675
 H                9.7968965952            13.7936569871             6.6387878404
 C               11.2266104041            15.3655787434             6.2140417784
 H               12.0042245152            14.7025127624             5.8490081599
 C               11.4300516848            16.7511163003             6.2424080032
 H               12.3726434500            17.1658747310             5.8951480703
 C               10.4459677318            17.6223143691             6.7079938432
 H               10.6348648170            18.6884453215             6.7142058617
 C                9.2182219281            17.1117063662             7.1621586063
 C                8.2601662451            19.3020295269             7.6958754869
 H                9.2591405902            19.6032145077             8.0400210521
 C                7.2226278866            19.7172323335             8.7300628922
 H                6.2295512650            19.3833012872             8.4195368910
 H                7.2096171030            20.8073767559             8.8285084951
 H                7.4520311323            19.2822349401             9.7067342387
 C                7.9659128778            19.8674434041             6.3090756292
 H                8.6676186197            19.4893923858             5.5599749948
 H                8.0401634111            20.9599557477             6.3295392057
 H                6.9523053054            19.5869625123             6.0126469781
 C                1.9945449171            19.3469485145             9.2784791681
 C                1.6439939002            20.2820665993            10.2718258850
 C                0.4712436420            21.0219178499            10.1916948681
 H                0.2307696935            21.7368307878            10.9705818906
 C               -0.3933191319            20.8339058321             9.1100644303
 H               -1.3177991211            21.3964669805             9.0407015814
 C               -0.0656455877            19.9202496417             8.1182414524
 C                1.1284544320            19.1762230312             8.1692486034
 O                4.9937275809            18.2661396384             6.3832152562
 O                7.4497613573            13.9467827837             7.5463781434
 H                2.9911896698            16.1593569837             1.2106169482
 H                2.4988944901            15.6547303301            13.5399326392
 C                6.9418560172            16.9251341971             4.1600269100
 H                7.9158633846            16.9631914537             4.6575769756
 H                7.1268638859            16.9407918237             3.0800120534
 H                6.3780733883            17.8185230791             4.4344353264
 C                6.9514153066            14.3894554454             4.1624720349
 H                7.9626042673            14.3899215805             4.5818569407
 H                6.4478637301            13.4769438857             4.4965015169
 H                7.0335526779            14.3449378557             3.0701862212
 C                0.9313520377            13.3360212244             5.3177404553
 H                0.1006908840            13.0756548829             5.9833340446
 H                0.6809514225            12.9890909946             4.3091438189
 H                1.8114964215            12.7804854961             5.6506830690
 C               -0.1456694920            15.5825607836             4.9626336017
 H               -0.8824901641            15.4240105188             5.7569391357
 H                0.0029001812            16.6587481801             4.8550636199
 H               -0.5810335532            15.1962739731             4.0339529401
 C                6.5335060110            13.8338116433            11.0280170754
 H                7.5349632141            13.7000995150            10.6063671312
 H                6.6399230778            14.0370232594            12.0996643453
 H                5.9926710930            12.8876077538            10.9196934502
 C                6.5457619026            16.3149316367            10.4767957157
 H                7.5880153012            16.2274040481            10.1522420998
 H                6.0777239617            17.1074973065             9.8874868284
 H                6.5451414545            16.6301784327            11.5261364004
 C               -0.2829840449            16.1068042809             9.4531670489
 H               -0.9830417218            16.1200748986             8.6112881723
 H               -0.8659175354            15.9252034769            10.3632285184
 H                0.1695276612            17.0966336287             9.5298515252
 C                0.1428128331            13.6209959321             9.2821143039
 H               -0.6540788149            13.5366350976             8.5344774099
 H                0.8722861193            12.8273815487             9.0918003431
 H               -0.2971506493            13.4341294546            10.2683455934
89
Ru10b active 
 Ru               3.9548192626            16.6404744805             7.0650848384
 Cl               2.8272013994            21.7971781210             5.5330452430
 Cl               0.2180980122            18.7668085662            10.3843280926
 S                2.2286789095            17.1604137566             8.4850000188
 S                3.5997749417            18.6935256644             6.0351870364
 O                6.9801897461            17.8265001523            10.3360332243
 N                3.0321359125            13.9373265108             6.1723913032
 N                3.8709849095            13.6902956431             8.1728959717
 C                3.6276699752            14.5842425904             7.1943360348
 C                2.8793364066            12.4886539172             6.4003897331
 H                3.4850602358            11.9273321886             5.6794515866
 H                1.8353725505            12.1857760408             6.2752512229
 C                3.3835342744            12.3339606379             7.8527454880
 H                2.5863196612            12.0507885960             8.5492282070
 H                4.1948638574            11.6056644322             7.9481466888
 C                2.6683107524            14.5895676779             4.9488311206
 C                3.6356955963            14.7356372818             3.9381142440
 C                3.2732561349            15.4077225094             2.7698294594
 H                4.0144559427            15.5415525715             1.9849441342
 C                1.9847491904            15.9238488744             2.5909339413
 C                1.0481519460            15.7559487749             3.6146279267
 H                0.0483960230            16.1663246247             3.4933318996
 C                1.3652477629            15.0944468646             4.8040272804
 C                5.0354407036            14.1978582120             4.1239126955
 H                5.4970561441            14.5828509288             5.0397857005
 H                5.6760246497            14.4719321947             3.2816473868
 H                5.0413683464            13.1045246080             4.2069971233
 C                1.6088762445            16.6274826910             1.3081440117
 H                1.2069125489            15.9166722129             0.5744547077
 H                2.4752319938            17.1154141790             0.8513163335
 H                0.8427615116            17.3891346118             1.4808608773
 C                0.3596701658            14.9752819834             5.9217560997
 H                0.6638780270            15.5930722940             6.7748430209
 H                0.2649377146            13.9441876652             6.2805127700
 H               -0.6282957750            15.3103374426             5.5953338712
 C                4.4704899669            14.0120418883             9.4322083205
 C                5.8762930201            13.9916496141             9.5251871792
 C                6.4649042924            14.4425046412            10.7034003489
 H                7.5495050748            14.4753449063            10.7747182735
 C                5.6932047003            14.9051777869            11.7782954152
 C                4.3038959105            14.8564400394            11.6713926310
 H                3.6915350431            15.2042258339            12.5004952436
 C                3.6654224425            14.4087912637            10.5059431113
 C                6.7142863507            13.5433891266             8.3528383256
 H                6.5237239513            12.4934894093             8.0982493194
 H                7.7802957015            13.6501838860             8.5684194095
 H                6.4931727893            14.1405482378             7.4635881257
 C                6.3745497840            15.4894804726            12.9909860827
 H                7.1273848029            14.8049095845            13.3982485850
 H                5.6613732373            15.7251017312            13.7861795093
 H                6.8881094663            16.4144896947            12.7070449428
 C                2.1573402012            14.3692333089            10.4432611619
 H                1.7872254187            14.2902095773             9.4195756548
 H                1.7286433649            15.2780708275            10.8720805622
 H                1.7740682407            13.5136775925            11.0138118677
 C                5.2715972657            16.8019134286             8.3518574736
 H                4.9899100678            16.9066316973             9.3994570246
 C                6.6882548130            17.0058904681             8.0877864470
 C                7.2832343450            16.7300984316             6.8377381389
 H                6.6666413925            16.3149140206             6.0425931145
 C                8.6302607566            16.9705271417             6.6024867482
 H                9.0622646731            16.7496396018             5.6308328786
 C                9.4297093630            17.4926280757             7.6261087390
 H               10.4870919193            17.6731377798             7.4532827176
 C                8.8733783649            17.7783302002             8.8714626099
 H                9.4765849643            18.1832319086             9.6785750313
 C                7.5167184572            17.5458763326             9.1028881460
 C                6.7319236110            19.2281539299            10.6174455893
 H                7.6155703437            19.8132780472            10.3258968497
 C                6.4976708617            19.3378339825            12.1130748226
 H                5.6586370017            18.6973093489            12.4048614612
 H                6.2533314628            20.3723218411            12.3654177219
 H                7.3865003232            19.0273548112            12.6705334640
 C                1.8672541556            18.8754373988             8.1824624578
 C                0.9706346874            19.5775341408             9.0076379800
 C                0.6431489577            20.9103777247             8.7768844451
 H               -0.0509784494            21.4184933598             9.4369078375
 C                1.2176111104            21.5769180851             7.6952047830
 H                0.9817593901            22.6162922328             7.4967979370
 C                2.1100558116            20.8986153293             6.8696244236
 C                2.4595049960            19.5543668128             7.0901189515
 O                5.4278544578            21.1203202247            10.0505270887
 C                5.5381749068            19.7327322582             9.8009297621
 H                5.6938942336            19.5379598586             8.7282641981
 H                4.6226439689            19.1949383633            10.0995338707
 C                4.3762272670            21.7158920531             9.3076380388
 H                4.3415605162            22.7729003390             9.5854553137
 H                4.5468861805            21.6352780935             8.2240373866
 H                3.4061074040            21.2524938371             9.5336545684
91
Ru10b O2 attack
 Ru               3.6711001362            16.7270341328             6.7321546395
 Cl               2.6613597383            22.1574908376             6.4116043533
 Cl               0.6066022612            18.2135097777            10.8586507109
 S                1.8908245947            16.9814802216             8.1751038671
 S                3.2341971916            18.9953556744             6.0655916931
 O                5.8617974543            18.0246432518            10.5688516392
 N                3.0101645851            13.7933276571             5.9842302234
 N                3.7860460602            13.8722894663             8.0191645414
 C                3.5190618775            14.6173858409             6.9245552506
 C                2.8177676172            12.4085787843             6.4650037786
 H                3.2453885691            11.6951373944             5.7556275137
 H                1.7457369359            12.1977281658             6.5557700360
 C                3.5370821792            12.4296526611             7.8190080903
 H                2.9313190666            12.0336748678             8.6386304588
 H                4.4902176588            11.8875003116             7.8041182693
 C                2.6216660808            14.1137436995             4.6403365880
 C                3.5479369276            13.8602581230             3.6100646443
 C                3.1574411561            14.1151257742             2.2969411093
 H                3.8679126831            13.9404698216             1.4918776455
 C                1.8844752792            14.6113136598             1.9931032412
 C                0.9914043433            14.8455885200             3.0401749385
 H               -0.0007542684            15.2315697967             2.8178199308
 C                1.3333958145            14.5961314360             4.3749597490
 C                4.9439358422            13.3818419320             3.9243622212
 H                5.4726526555            14.1204557499             4.5352368672
 H                5.5177282927            13.2281790521             3.0068238463
 H                4.9459555385            12.4370422824             4.4801278292
 C                1.4892831569            14.8593218916             0.5565468519
 H                1.2398966787            13.9187418073             0.0493182766
 H                2.3087843577            15.3208552648            -0.0036160433
 H                0.6179608429            15.5161207227             0.4851567268
 C                0.3472286344            14.8754742538             5.4818836478
 H                0.5491674150            15.8447913246             5.9499138672
 H                0.3977093327            14.1275408988             6.2793298882
 H               -0.6755499227            14.8932722613             5.0954308041
 C                4.5043520446            14.2851873468             9.1857674060
 C                5.9097116489            14.3698978490             9.1127823383
 C                6.6049623596            14.7441090202            10.2605209948
 H                7.6865245234            14.8473606056            10.2118763414
 C                5.9415473194            15.0321225633            11.4594607619
 C                4.5535505588            14.9068072440            11.5021988371
 H                4.0251243552            15.1263019665            12.4274916794
 C                3.8092810957            14.5293044818            10.3781915483
 C                6.6352201423            14.1119851210             7.8135600168
 H                6.4368042180            13.1059885173             7.4250367162
 H                7.7153905227            14.2150192043             7.9440051760
 H                6.3212427462            14.8218623917             7.0419592927
 C                6.7150053761            15.5440979163            12.6480925104
 H                7.6935071327            15.0606364474            12.7354977724
 H                6.1714117218            15.3917400804            13.5852884614
 H                6.8840934807            16.6202715694            12.5257685647
 C                2.3083868785            14.4045468265            10.4856498961
 H                1.8490082758            14.1362092040             9.5332214232
 H                1.8668418382            15.3564132375            10.7950975073
 H                2.0383477667            13.6475261886            11.2314091446
 C                4.8706759551            17.1541381511             8.1456879134
 H                4.3955841742            17.1972905213             9.1224806604
 C                6.2441463109            17.5780850201             8.2345691397
 C                7.1646300322            17.5883006340             7.1569238870
 H                6.8209981639            17.2933923257             6.1756741580
 C                8.4828701593            17.9723833631             7.3389138279
 H                9.1683101163            17.9709490011             6.4966767276
 C                8.9309708537            18.3622716876             8.6091721256
 H                9.9677780586            18.6545440667             8.7537407387
 C                8.0536253975            18.3889844123             9.6858447374
 H                8.3792254451            18.7105027187            10.6695613288
 C                6.7201970706            18.0227199932             9.5056493525
 C                5.4411929838            19.2967434900            11.1353112063
 H                6.3052707639            19.7688645153            11.6232480392
 C                4.3666824958            18.9355521789            12.1483865922
 H                3.4929961450            18.5122801051            11.6436242241
 H                4.0529992042            19.8228154087            12.7059691811
 H                4.7487640098            18.1935346512            12.8543657045
 C                4.9275416223            20.2377611756            10.0532012811
 O                6.0403950748            20.7498347762             9.3499261660
 H                4.3401193795            21.0502401141            10.5132853504
 H                4.2483598182            19.6842150625             9.3894173562
 C                1.8101286229            18.7328212618             8.4289388341
 C                1.2045678425            19.2751515421             9.5790762116
 C                1.0739380047            20.6461989280             9.7691666958
 H                0.6178438592            21.0280494049            10.6752379090
 C                1.5272475799            21.5158839796             8.7770862077
 H                1.4178916170            22.5884065519             8.8927731704
 C                2.1327561341            21.0057386493             7.6340087035
 C                2.3377102958            19.6216739027             7.4455177243
 O                5.2358613421            16.4200971092             5.2269329416
 O                4.2312041566            16.5323046473             4.4159928206
 C                5.7011020897            21.3208206024             8.0943757325
 H                6.6331941070            21.6709370418             7.6435132259
 H                5.2333447762            20.5841676992             7.4273058540
 H                5.0142272656            22.1719754239             8.2062889016
91
Ru10b ts
 Ru               3.8518630680            17.2871400560             6.5699768410
 Cl              -1.6191436861            17.8684335971             6.2696791169
 Cl               2.0447623084            20.4725123006            10.6681903094
 S                3.4269284259            18.8088207252             8.2795494906
 S                1.5702243872            17.5480367995             6.0182343769
 O                6.6632786810            18.9579106135             8.6896622107
 N                3.3650751184            14.2879580195             6.3233370882
 N                3.7731522089            14.8626760510             8.3988859347
 C                3.6683942761            15.3207557508             7.1331292960
 C                3.3287402664            12.9993099047             7.0454051293
 H                4.1823549877            12.3851847582             6.7348340904
 H                2.4091592132            12.4616174875             6.8023304882
 C                3.4053517053            13.4363137005             8.5128937442
 H                2.4443343836            13.3492310369             9.0329474799
 H                4.1604649078            12.8955630108             9.0882534064
 C                3.0144586145            14.2997571981             4.9316138872
 C                4.0222055956            14.1971098827             3.9591786540
 C                3.6365006870            14.1777055849             2.6182422318
 H                4.4082199955            14.1213056426             1.8535974003
 C                2.2952303978            14.2576184212             2.2341079668
 C                1.3190048961            14.3280552243             3.2308185119
 H                0.2696706865            14.3822351702             2.9492237637
 C                1.6518130463            14.3330029739             4.5882706895
 C                5.4850569487            14.1796782823             4.3190741164
 H                5.8713494769            15.1998918923             4.2446866863
 H                6.0497926952            13.5400595012             3.6336808846
 H                5.6632324943            13.8360454737             5.3417222109
 C                1.9140868195            14.2383695369             0.7721678047
 H                1.8934698707            13.2122688680             0.3832387847
 H                2.6328441818            14.8005946234             0.1676281315
 H                0.9230013917            14.6722824574             0.6107933326
 C                0.5529368035            14.3225687770             5.6260449707
 H               -0.2688066292            14.9784340874             5.3279636064
 H                0.8998297510            14.6654867572             6.6017763465
 H                0.1447667061            13.3094372367             5.7428965119
 C                4.0124000179            15.6204673332             9.5927821013
 C                5.3271513408            15.6924319929            10.0804071890
 C                5.5583867124            16.4476049153            11.2306578394
 H                6.5740889669            16.5289242295            11.6119364071
 C                4.5163391195            17.0961785783            11.9055737379
 C                3.2142166182            16.9515009280            11.4198438358
 H                2.3960568164            17.4508291684            11.9321374216
 C                2.9346888539            16.2097465071            10.2675513044
 C                6.4379181720            14.9356857129             9.3973461229
 H                6.2828435757            13.8525748690             9.4837455561
 H                7.4058864507            15.1696316530             9.8409550283
 H                6.4973786138            15.1723986831             8.3330534039
 C                4.8109077976            17.9292207357            13.1309893292
 H                5.2483376538            17.3162529867            13.9281220277
 H                3.9031038468            18.3944505000            13.5253481672
 H                5.5266774667            18.7264497527            12.9007781961
 C                1.5174717167            16.0533938953             9.7727967653
 H                1.4613690347            16.1194430525             8.6842202599
 H                0.8702556628            16.8311622561            10.1840407603
 H                1.1011462317            15.0825081438            10.0719676298
 C                5.8113406141            18.0519275608             6.2693490595
 H                5.7502235112            19.1401093303             6.2780474343
 C                6.9946259627            17.4660673713             6.9058481337
 C                7.7358318434            16.4356162564             6.3041847236
 H                7.3962337973            16.0680751608             5.3460057612
 C                8.8964015291            15.9397807974             6.8916653399
 H                9.4609487816            15.1549538415             6.3970298762
 C                9.3369048413            16.4719955929             8.1030552762
 H               10.2461522694            16.1009152217             8.5682676602
 C                8.6159963073            17.4884802599             8.7331288270
 H                8.9734032482            17.8870398125             9.6742623910
 C                7.4440598207            17.9829775681             8.1508364546
 C                7.0589392081            19.6042265722             9.9112653408
 H                7.3871135404            18.8467822665            10.6351429899
 C                5.7868182655            20.2388013262            10.4646916767
 H                5.4207485948            21.0130806467             9.7725885433
 O                6.1287861018            20.7934125479            11.7281996372
 H                5.0013703316            19.4801248106            10.5580842565
 C                8.1563738789            20.6329017781             9.6574588234
 H                9.0692380895            20.1698316606             9.2751365804
 H                8.3836322371            21.1571747923            10.5887472302
 H                7.8069942286            21.3620802934             8.9193889121
 C                1.6771407392            19.0201663869             8.3538233325
 C                1.0652886202            19.7418601907             9.3970364543
 C               -0.3145483444            19.8881141715             9.4816720568
 H               -0.7495840167            20.4446542988            10.3039455093
 C               -1.1280938956            19.3096613977             8.5066578267
 H               -2.2063475526            19.4089992474             8.5580013216
 C               -0.5480644328            18.5992868231             7.4621120459
 C                0.8487288165            18.4440807259             7.3542655899
 O                4.2162088658            16.9247820295             4.7243405987
 O                5.8027982543            17.6141877805             4.6043241836
 C                5.0658943391            21.5205056394            12.3157168307
 H                5.4421630264            21.9431320399            13.2513680914
 H                4.7241755991            22.3382655166            11.6630957062
 H                4.2045919909            20.8733752995            12.5377679422
91
Ru10b oxo
 Ru               3.6808313879            16.9822143713             6.9501606586
 Cl              -1.2543717184            19.1871824196             6.7455505500
 Cl               3.4304799055            20.9502762825            10.5593565917
 S                3.7969451667            18.3284582303             8.7629823496
 S                1.4176069493            17.3646608733             6.9077677332
 O                7.1433312742            18.5805369303             8.4669718654
 N                3.7111633359            14.0237178730             6.8799275683
 N                3.5108961307            14.6433446153             8.9750410169
 C                3.6355063555            15.0831980394             7.7062608089
 C                3.6895878167            12.7336775669             7.5924827535
 H                4.6436111138            12.2114280835             7.4553299876
 H                2.8929951274            12.0989370956             7.1942857047
 C                3.4391325297            13.1662329481             9.0507611243
 H                2.4555450424            12.8584902649             9.4211624829
 H                4.1982130290            12.7936544164             9.7445149136
 C                3.8735350884            14.1003113774             5.4571822234
 C                5.1630365323            14.2345920685             4.9226984637
 C                5.2875513518            14.3330882547             3.5337605052
 H                6.2785080728            14.4553536948             3.1033620959
 C                4.1715162869            14.3121706911             2.6941185781
 C                2.9004188574            14.1767109977             3.2659785834
 H                2.0240548264            14.1707024002             2.6216331285
 C                2.7266820804            14.0664242841             4.6450528272
 C                6.3761755171            14.3657036845             5.8087833923
 H                6.4856978007            15.4036662187             6.1379639395
 H                7.2882231644            14.1001032796             5.2687437396
 H                6.3135539264            13.7394337383             6.7037212105
 C                4.3203146154            14.4198564529             1.1953122391
 H                4.1980231303            13.4396783711             0.7180509336
 H                5.3040644630            14.8061838894             0.9149998405
 H                3.5613898281            15.0845316129             0.7699299113
 C                1.3504773193            13.9378867109             5.2527690798
 H                0.5753187163            14.0682185239             4.4938620165
 H                1.1846372981            14.6859435476             6.0332029217
 H                1.2027442557            12.9519084151             5.7115727725
 C                3.7602040780            15.4087989792            10.1621268558
 C                5.0914034810            15.6795037363            10.5140819694
 C                5.3288763894            16.4401424892            11.6628656187
 H                6.3509992432            16.6887747051            11.9371011717
 C                4.2788080531            16.9244423050            12.4473938333
 C                2.9637843227            16.6284917391            12.0689518643
 H                2.1386196119            17.0184333681            12.6607657608
 C                2.6808508423            15.8751108094            10.9278341784
 C                6.2354110748            15.2431627014             9.6318792411
 H                6.1269004665            14.2105501303             9.2850823041
 H                7.1886750326            15.3193853316            10.1615955926
 H                6.2952618839            15.8749028011             8.7392183097
 C                4.5580989111            17.7580087589            13.6744516321
 H                5.6006078149            18.0851478320            13.6956375622
 H                4.3581768462            17.1925238178            14.5933433436
 H                3.9195544154            18.6476669599            13.6951100784
 C                1.2619255134            15.6422265741            10.4738951748
 H                1.0360176013            14.5755999857            10.3643359992
 H                1.0923370249            16.1106532202             9.4982874856
 H                0.5494826704            16.0644724091            11.1864957264
 C                6.4541360019            19.5739911695             5.9318045402
 H                5.8960341523            19.8810525450             6.8341189792
 C                7.4332573881            18.4698523183             6.1254928030
 C                8.0309774657            17.8884478853             5.0021538689
 H                7.7414326614            18.2770879513             4.0304224759
 C                8.9546397185            16.8568496057             5.1315966148
 H                9.4129717311            16.4148252921             4.2518175863
 C                9.2847794234            16.3926768695             6.4080704016
 H               10.0010163068            15.5833313117             6.5254119197
 C                8.6989839245            16.9505530772             7.5440949706
 H                8.9594301679            16.5784219437             8.5284392488
 C                7.7748106536            17.9956340660             7.4088861268
 C                7.7778061248            18.6587692890             9.7577016381
 H                7.8874201022            17.6508405414            10.1803640817
 C                6.7688490642            19.4343298532            10.6021940068
 H                6.6686308858            20.4473430120            10.1818885275
 O                7.2481791186            19.4748663267            11.9393260169
 H                5.7858159939            18.9544350848            10.5517787073
 C                9.1273282378            19.3660456231             9.6992121650
 H                9.8719363604            18.7945744183             9.1408266205
 H                9.4869358148            19.5188547776            10.7197317547
 H                9.0093109534            20.3422972960             9.2172062890
 C                2.3213360809            19.2952811078             8.6610982491
 C                2.1526260996            20.4489336087             9.4498187713
 C                0.9905663089            21.2053039219             9.3947426090
 H                0.8933597821            22.0954366695            10.0060640164
 C               -0.0452431959            20.8092158076             8.5447193250
 H               -0.9577794606            21.3916565155             8.4833875138
 C                0.0901972142            19.6598795905             7.7763811872
 C                1.2610274698            18.8786867727             7.8192857359
 O                4.6778778888            17.3122640812             5.6164428621
 O                6.2746919173            20.1171365628             4.8554933429
 C                6.6358760274            20.5052319028            12.6940905345
 H                7.0212428823            20.4348878369            13.7150482793
 H                6.8778734557            21.4997584196            12.2876061822
 H                5.5413404717            20.4008274590            12.7192996973
88
Ru12b active
 Ru               3.7299128532            16.8000670471             7.0379529696
 Cl               1.7892636537            21.2079830032             4.4166475948
 Cl              -0.8698107372            18.4569663012             9.4062256359
 S                1.7616304615            17.1349014520             8.1603930432
 S                3.1188948825            18.5112034567             5.5984253105
 O                6.4900327254            18.2255121685            10.4269243033
 N                3.1860797381            13.9340484930             6.5099052832
 N                4.1758627639            14.0115517404             8.4555965802
 C                3.7397865071            14.7586286606             7.4244043739
 C                3.2729902623            12.5077685914             6.8717485868
 H                3.8897979983            11.9713184927             6.1412319744
 H                2.2795449016            12.0494559238             6.8775183644
 C                3.9152939491            12.5657727980             8.2725205923
 H                3.2470304404            12.2030481617             9.0605640756
 H                4.8522279251            12.0034313619             8.3382806991
 C                2.7653615930            14.3698879925             5.2085438821
 C                3.7375456394            14.5849801699             4.2139550770
 C                3.3139723056            15.0246576427             2.9589090146
 H                4.0568815384            15.2094248018             2.1860521197
 C                1.9627134863            15.2493612941             2.6783390459
 C                1.0231584077            15.0127552032             3.6858729372
 H               -0.0300227520            15.1930481331             3.4834849237
 C                1.3976851019            14.5702803505             4.9571211069
 C                5.2094191802            14.3987734500             4.5010001793
 H                5.6119944757            15.2447049738             5.0719377106
 H                5.7823279500            14.3282762587             3.5726633316
 H                5.4080314452            13.5008207267             5.0936442948
 C                1.5268531160            15.7134496157             1.3085445470
 H                1.3087675128            14.8589941550             0.6547142142
 H                2.3058795925            16.3085201894             0.8225411961
 H                0.6205081770            16.3235826952             1.3648273933
 C                0.3727882950            14.3704028401             6.0434656138
 H                0.5300041905            15.0994735208             6.8461769389
 H                0.4346672992            13.3704977148             6.4877526943
 H               -0.6397309155            14.5027768107             5.6538491928
 C                4.9239012165            14.4478639598             9.5961209544
 C                6.3260215428            14.5081887902             9.4934204114
 C                7.0592319102            14.8263032017            10.6361586892
 H                8.1432962524            14.8862195134            10.5673945326
 C                6.4331089159            15.0681039401            11.8641799711
 C                5.0383952762            15.0256778792            11.9233594823
 H                4.5374165419            15.2306374988            12.8670081076
 C                4.2600665237            14.7209900090            10.7996767441
 C                7.0112893840            14.2531586146             8.1736217675
 H                6.8418863657            13.2296893074             7.8168475614
 H                8.0900238305            14.4081376545             8.2550575880
 H                6.6346899614            14.9327749639             7.4044424353
 C                7.2623930983            15.3348984080            13.0989589106
 H                7.7436901404            14.4146639773            13.4519329726
 H                6.6553981171            15.7250531234            13.9205606572
 H                8.0621983156            16.0556673862            12.8970795414
 C                2.7539278816            14.7314172907            10.8738703266
 H                2.3077395503            13.8594737839            10.3849211590
 H                2.3550239364            15.6173495623            10.3680017075
 H                2.4113544536            14.7510357308            11.9119595324
 C                4.8539716702            17.4470687719             8.3555505487
 H                4.4594727716            17.7203502110             9.3342201269
 C                6.2654700833            17.7292875842             8.1364129432
 C                6.8551330309            17.6291787477             6.8592840495
 H                6.2161449143            17.4003850967             6.0071466248
 C                8.2112768864            17.8485627656             6.6522633500
 H                8.6328006585            17.7725401787             5.6546711669
 C                9.0216374534            18.1783303947             7.7405476677
 H               10.0854331787            18.3478689750             7.5980700108
 C                8.4767890773            18.3092274889             9.0186138510
 H                9.1232158348            18.5844364827             9.8442353356
 C                7.1072136456            18.1046551452             9.2176514544
 C                7.1970854149            18.7615284006            11.5337503925
 H                8.0699801165            18.1411292065            11.7730685405
 C                6.2094270162            18.7736550143            12.6964268094
 H                5.3835169328            19.4503034865            12.4633042150
 H                6.7026830799            19.1048685386            13.6146401210
 H                5.8108848399            17.7675681369            12.8389037718
 C                1.0759226083            18.6245759739             7.4661408860
 C               -0.0823565692            19.2032000962             8.0121884418
 C               -0.6478345736            20.3596311503             7.4858758550
 H               -1.5391627209            20.7796352208             7.9382104562
 C               -0.0548177740            20.9668199245             6.3804973255
 H               -0.4744720689            21.8709429682             5.9541381254
 C                1.0892380502            20.4046459150             5.8218186259
 C                1.6779751526            19.2366377168             6.3402206670
 O                8.8744732714            20.4191678565            11.7931359200
 C                7.6614418271            20.1945876237            11.2425955442
 O                7.0197726957            21.0182717286            10.6372177034
 C                9.3820995754            21.7572384282            11.6179508766
 H               10.3534876608            21.7719744226            12.1122838979
 H                9.4844059886            21.9869339510            10.5540796263
 H                8.7055949014            22.4863811732            12.0715065460
90
Ru12b O2 attack
 Ru               3.6937709404            16.7107179063             6.7877874909
 Cl               2.8426711168            22.1392786430             6.2341045167
 Cl               0.1150349918            18.3767167226            10.4705356510
 S                1.8554525935            17.0411407714             8.1307054310
 S                3.3575284390            18.9598156089             6.0384069638
 O                5.9319985103            17.9140596792            10.6612778479
 N                2.9114534738            13.7863534924             6.1164858733
 N                3.7275802461            13.8835217351             8.1355773715
 C                3.4663956974            14.6133706544             7.0278688207
 C                2.6777241236            12.4220021633             6.6343250385
 H                3.0529672664            11.6758749056             5.9291667529
 H                1.6015227706            12.2581416940             6.7645875721
 C                3.4397499107            12.4438264233             7.9638148553
 H                2.8527023193            12.0712099457             8.8069724090
 H                4.3799941422            11.8801143423             7.9256139160
 C                2.5473495169            14.0806845044             4.7592740924
 C                3.4789421717            13.7728630883             3.7488264589
 C                3.1167738638            14.0123765191             2.4246480576
 H                3.8331856270            13.7976621507             1.6346409978
 C                1.8663208310            14.5448569855             2.0910700949
 C                0.9641999390            14.8252469361             3.1187595951
 H               -0.0121240068            15.2366203568             2.8730263980
 C                1.2771854418            14.5922321806             4.4635551134
 C                4.8519467443            13.2504724472             4.0937264096
 H                5.4011538321            13.9824964582             4.6939741207
 H                5.4310259209            13.0530462790             3.1879276509
 H                4.8102605532            12.3194496649             4.6710288259
 C                1.5035827472            14.7825803782             0.6442413127
 H                1.2432952179            13.8414810119             0.1435265321
 H                2.3434586072            15.2194989211             0.0945142544
 H                0.6485734907            15.4574997304             0.5483336200
 C                0.2802562247            14.9160705425             5.5477108638
 H                0.5246609470            15.8669854579             6.0318952115
 H                0.2686466223            14.1581870140             6.3375776856
 H               -0.7296596680            14.9944755776             5.1358167267
 C                4.4868764644            14.2872631818             9.2802617097
 C                5.8937882584            14.3123061615             9.1805712195
 C                6.6272741255            14.6478813814            10.3168760970
 H                7.7117272294            14.6989557206            10.2487076057
 C                6.0011596345            14.9526172818            11.5315589666
 C                4.6099974816            14.8963798226            11.5987563802
 H                4.1104719956            15.1323476568            12.5360773315
 C                3.8276541124            14.5651326207            10.4858118723
 C                6.5835675203            14.0333699929             7.8666805770
 H                6.3151696857            13.0511317474             7.4607435535
 H                7.6698810913            14.0630532826             7.9834165506
 H                6.3046138604            14.7772419638             7.1138783693
 C                6.8228500398            15.4032328961            12.7128632880
 H                7.7573982351            14.8387262106            12.7972078840
 H                6.2746734077            15.3004674014            13.6542017683
 H                7.0844816813            16.4605264286            12.5875658065
 C                2.3236258041            14.5439871789            10.6128498752
 H                1.8389171429            14.1397377967             9.7227622476
 H                1.9379729977            15.5600118098            10.7435235796
 H                2.0175898673            13.9505624504            11.4811901459
 C                4.8627038553            17.1291886187             8.2203428437
 H                4.3809595527            17.2178521686             9.1881020419
 C                6.2519445271            17.5348986590             8.2978293532
 C                7.1366605156            17.5988563171             7.1985289434
 H                6.7713199659            17.3229682008             6.2201520295
 C                8.4492703507            18.0303232437             7.3435482663
 H                9.1023688801            18.0710776272             6.4770492096
 C                8.9226494567            18.4196501887             8.5984479569
 H                9.9507858915            18.7506246032             8.7182987963
 C                8.0752216939            18.3882513038             9.7052944747
 H                8.4331008603            18.6851532230            10.6863069862
 C                6.7578682015            17.9612601268             9.5604388899
 C                5.6486276679            19.1486515478            11.3216798015
 H                6.5676907997            19.6136384115            11.7006036463
 C                4.7038729706            18.8155066311            12.4728532116
 H                3.7905927904            18.3632515761            12.0760481832
 H                4.4469677485            19.7233721347            13.0247954202
 H                5.1834617419            18.1044224066            13.1505244500
 C                1.6613354385            18.7957753366             8.2220579014
 C                0.8659389276            19.3813400298             9.2245060839
 C                0.6541789208            20.7524644216             9.2932403433
 H                0.0327297442            21.1686116981            10.0778006944
 C                1.2537755403            21.5792426565             8.3418723716
 H                1.1005472218            22.6526670974             8.3702499641
 C                2.0659690157            21.0262213131             7.3590058305
 C                2.3012423940            19.6382272779             7.2681812932
 O                5.2789900532            16.3109294301             5.3209898735
 O                4.2858752603            16.3995731222             4.4917497847
 C                4.9738658831            20.1246805046            10.3548446912
 O                4.3856199729            19.7967196946             9.3516967853
 O                5.0949326902            21.3903498593            10.7904684271
 C                4.4285381331            22.3759650249             9.9668424901
 H                4.6548537113            23.3393965052            10.4235722530
 H                4.8013596529            22.3306745241             8.9406531639
 H                3.3523610658            22.1889782076             9.9516520544
90
Ru12b ts
 Ru               3.8901504281            17.2760109730             6.5981993802
 Cl              -1.5384446691            18.0731094809             6.0518088970
 Cl               2.0034681015            20.3833406516            10.7099627997
 S                3.4370031283            18.7743534363             8.3198989201
 S                1.6409094543            17.5978588810             5.9663165153
 O                6.5997574081            18.9142288553             8.8166271110
 N                3.2127312596            14.3130548666             6.3634546144
 N                3.6954995142            14.8614758061             8.4275081501
 C                3.6074828433            15.3224488980             7.1620390620
 C                3.0918689287            13.0331961831             7.0926370420
 H                3.8985763967            12.3596317150             6.7792090174
 H                2.1353308721            12.5598612732             6.8587103367
 C                3.2101566886            13.4724204175             8.5561079103
 H                2.2462371122            13.4703173321             9.0783160527
 H                3.9193601186            12.8758125592             9.1347971899
 C                2.9355352194            14.3185561594             4.9563035004
 C                3.9928902735            14.1619499304             4.0442769113
 C                3.6790915613            14.1125762494             2.6850516506
 H                4.4879417819            14.0081962724             1.9651949175
 C                2.3622687002            14.2120225334             2.2264380536
 C                1.3363813701            14.3436641915             3.1655757517
 H                0.3057573436            14.4166768731             2.8249080504
 C                1.5954708194            14.3828207142             4.5383966739
 C                5.4317691244            14.1023197798             4.4908324819
 H                5.8421669785            15.1161830323             4.4975208106
 H                6.0265447514            13.4889070334             3.8073787885
 H                5.5409121344            13.6964123010             5.5009337183
 C                2.0546984444            14.1412151410             0.7486674968
 H                1.9344241267            13.1002559496             0.4213476445
 H                2.8608462033            14.5795725490             0.1522558848
 H                1.1274856533            14.6697347941             0.5073353539
 C                0.4433832006            14.4425370521             5.5150764151
 H               -0.3299735524            15.1288225419             5.1608068662
 H                0.7550321395            14.7903919204             6.5009722477
 H               -0.0178059005            13.4520075134             5.6280982771
 C                4.0866987562            15.5818151261             9.6020888349
 C                5.4360566969            15.5458849008             9.9783544134
 C                5.8175303316            16.2571339321            11.1201734602
 H                6.8628946678            16.2481949777            11.4193145582
 C                4.8849857101            16.9680618803            11.8827375030
 C                3.5384597567            16.9343343045            11.5024063094
 H                2.8052375657            17.4842723746            12.0872173085
 C                3.1128417812            16.2402436671            10.3689489852
 C                6.4282616301            14.7275850719             9.1915408862
 H                6.2011529994            13.6564818185             9.2686751288
 H                7.4445271134            14.8829806374             9.5551064300
 H                6.4158082368            14.9893072556             8.1315429223
 C                5.3171168094            17.7759077997            13.0835464774
 H                6.3187769506            17.4943340093            13.4210087548
 H                4.6250709372            17.6469268659            13.9222984578
 H                5.3364115968            18.8457937084            12.8440975475
 C                1.6545327033            16.1994930903             9.9820518918
 H                1.5241691201            16.2649603064             8.8993743237
 H                1.1058502936            17.0301166642            10.4311722585
 H                1.1831945027            15.2682223156            10.3223589481
 C                5.8664943352            18.0178732735             6.3514422232
 H                5.7938904241            19.1061616827             6.3425025575
 C                7.0448175349            17.4601740841             7.0237284921
 C                7.8521673019            16.4774349679             6.4286681376
 H                7.5670877641            16.1205285558             5.4475088238
 C                9.0063816382            16.0127923942             7.0546668226
 H                9.6227573385            15.2639947315             6.5659724631
 C                9.3703736486            16.5228012502             8.2997284333
 H               10.2707135399            16.1718799788             8.7966836926
 C                8.5821883727            17.4928613337             8.9245181494
 H                8.8852669612            17.8786533405             9.8905778475
 C                7.4256829625            17.9616838402             8.2953335656
 C                6.9278777349            19.5050960691            10.0703768698
 H                7.0589887108            18.7289134295            10.8322760730
 C                5.7705764295            20.4188236184            10.4573680041
 H                5.5975112586            21.1581354579             9.6717386294
 H                6.0053024530            20.9328223024            11.3940773543
 H                4.8616967761            19.8295787451            10.5786389914
 C                1.6941167626            19.0362178060             8.3234612377
 C                1.0622853390            19.7578978434             9.3547954219
 C               -0.3106246840            19.9727580010             9.3669700524
 H               -0.7644416404            20.5313425237            10.1777094266
 C               -1.0958910872            19.4554563158             8.3353693454
 H               -2.1689926895            19.6107997556             8.3295223680
 C               -0.4981560228            18.7304451872             7.3121746515
 C                0.8933859434            18.5087436518             7.2763284455
 O                4.3021221450            16.9084896891             4.7624694959
 O                5.9079573267            17.5586544564             4.6926342839
 C                8.2316325868            20.3062677244            10.0337755689
 O                8.9525712470            20.4375595172            11.0008619821
 O                8.4483743213            20.8693893083             8.8367719994
 C                9.6642515750            21.6322358856             8.7266227945
 H                9.6874685795            22.0010061507             7.7014688502
 H                9.6628176253            22.4621108026             9.4383217363
 H               10.5301846182            20.9953867889             8.9272776230
90
Ru12b oxo
 Ru               3.8999883328            17.1089054682             7.2798812249
 Cl              -1.0847268406            18.9255398271             6.3558135190
 Cl               2.9546340300            21.2235656734            10.5926419553
 S                3.6624149294            18.4299719932             9.1095260446
 S                1.6401931809            17.3080308109             6.9447219209
 O                7.3662667412            18.2239884138             8.2508713356
 N                3.9914083388            14.1633388884             7.0444941030
 N                3.7784925125            14.6585265549             9.1684724108
 C                3.8708923591            15.1726468201             7.9307240710
 C                3.9368621025            12.8335102593             7.6787713689
 H                4.8213400760            12.2467384522             7.4117882251
 H                3.0492008828            12.2955601804             7.3298160800
 C                3.8688208416            13.1820883370             9.1790068957
 H                2.9980831129            12.7531619113             9.6837048921
 H                4.7655778254            12.8748482957             9.7277833197
 C                3.8716464614            14.3284659352             5.6231540052
 C                5.0343467302            14.5287967529             4.8644205125
 C                4.8893463394            14.7628326601             3.4951807946
 H                5.7789843107            14.9470414797             2.8974199777
 C                3.6326595760            14.7999597016             2.8843566088
 C                2.4985195886            14.5688988949             3.6690021003
 H                1.5145415205            14.5974681956             3.2060635549
 C                2.5914439326            14.3230921633             5.0397688231
 C                6.3928235238            14.5654440442             5.5153538375
 H                6.5525807106            15.5349283494             5.9953684560
 H                7.1866085832            14.4298195372             4.7776037758
 H                6.5027183449            13.7935049310             6.2841145248
 C                3.4964428278            15.0635228052             1.4035805481
 H                3.4125341290            14.1239124333             0.8431588784
 H                4.3622749219            15.6054079412             1.0133857607
 H                2.6005676426            15.6536593063             1.1864464003
 C                1.3437233719            14.0470692481             5.8468540773
 H                0.4841402785            14.5716027336             5.4223007829
 H                1.4389935357            14.3679380191             6.8861643972
 H                1.1101068547            12.9742529565             5.8448237841
 C                3.7920693109            15.3794465084            10.4058800649
 C                5.0196198877            15.7805952928            10.9484922720
 C                5.0058973887            16.4440286002            12.1792091895
 H                5.9499458669            16.7750329177            12.6030538208
 C                3.8122009429            16.7217649473            12.8494628968
 C                2.6040375294            16.3179012545            12.2681411002
 H                1.6670345997            16.5462884050            12.7708605840
 C                2.5703606466            15.6483870536            11.0442588445
 C                6.3084410882            15.5878990350            10.1879855680
 H                6.3915539213            14.5875440300             9.7512175809
 H                7.1724207084            15.7498466742            10.8382770946
 H                6.3683734825            16.3068649747             9.3634340283
 C                3.8119067053            17.4881043299            14.1510769338
 H                4.7946384163            17.4676505207            14.6315358991
 H                3.0800912082            17.0816048575            14.8567440804
 H                3.5473722239            18.5390477860            13.9800213835
 C                1.2633192127            15.2927877883            10.3798213795
 H                1.1989227002            14.2259423736            10.1357352039
 H                1.1549513106            15.8462523427             9.4399559668
 H                0.4151932794            15.5416466661            11.0227513486
 C                7.1833237080            19.2893795320             5.6374634047
 H                6.6213431094            19.7237980615             6.4807826969
 C                8.0029128563            18.0854649704             5.9609846943
 C                8.7161400667            17.4385474267             4.9442342812
 H                8.6278705767            17.8412893709             3.9392905463
 C                9.5104583209            16.3305788431             5.2215164128
 H               10.0643453623            15.8423059187             4.4248958091
 C                9.5910327019            15.8458910216             6.5319770630
 H               10.2032086375            14.9765395269             6.7557012143
 C                8.8833540870            16.4720184588             7.5580047018
 H                8.9325870329            16.0993319016             8.5762843509
 C                8.0971427403            17.5919169708             7.2714591916
 C                8.0925427016            18.7519056744             9.3764078019
 H                8.4507037545            17.9315866222            10.0091801761
 O                6.8146281614            19.0305163780            11.3579076988
 C                9.2370016572            19.6667286015             8.9486343106
 H                9.9697575478            19.1190013780             8.3513476979
 H                9.7418341818            20.0724639794             9.8312888749
 H                8.8354924725            20.4966064539             8.3617889673
 C                2.1901461362            19.3447076092             8.7270182338
 C                1.8644881157            20.5430677241             9.3911801532
 C                0.6851783590            21.2254160201             9.1269958075
 H                0.4704937715            22.1509836823             9.6494336864
 C               -0.2132486212            20.7184729085             8.1866737619
 H               -1.1369004196            21.2429506328             7.9688992477
 C                0.0834746958            19.5368645589             7.5225444461
 C                1.2774746000            18.8328488106             7.7688392335
 O                5.0556565410            17.5179237726             6.0996011476
 O                7.1522952271            19.7749220763             4.5203510393
 C                5.8359267135            19.7247333344            12.1602559315
 H                5.9546474463            19.3380825979            13.1721945290
 H                6.0124709887            20.8021952726            12.1290695118
 H                4.8362004254            19.5090790326            11.7808503489
 C                7.0469036020            19.5633095523            10.1431577169
 O                6.5327202768            20.5688580551             9.7146705659
89
Ru14b active
 Ru               2.0399188162             8.9057443075            16.8472495632
 Cl              -1.4609166246             9.8334396816            12.7390609687
 Cl              -0.6439536970            13.5319516797            17.7602965025
 S                0.8647814844             9.0923105498            14.8600907056
 S                1.2720319464            10.9962069573            17.4025763557
 O               -1.3579903745             7.0332220518            19.0456751617
 N                4.1966734215             9.2027089029            19.1449658477
 N                4.9337494121             9.3963202492            17.0968572838
 C                3.8345137594             9.1668518724            17.8473689052
 C                6.1708833252             9.4884889874            17.8895440385
 H                6.7598177892            10.3621272040            17.5967918071
 H                6.7835216138             8.5913020482            17.7367458279
 C                5.6149568378             9.5830998187            19.3254708883
 H                6.1079815360             8.9019812504            20.0246654927
 H                5.6773560783            10.5997830229            19.7311957166
 C                3.2982535602             9.1408780977            20.2586904275
 C                3.0177332976             7.8809648209            20.8203712260
 C                2.1421141588             7.8188492288            21.9037101699
 H                1.9192941615             6.8500947420            22.3462955958
 C                1.5481791550             8.9728533396            22.4344663443
 C                1.8604033548            10.2048246635            21.8600466869
 H                1.4084494912            11.1096663453            22.2602561937
 C                2.7381127589            10.3174923377            20.7737236868
 C                3.6439950262             6.6327383308            20.2502262090
 H                3.3047510028             6.4661930594            19.2246963524
 H                3.3745920246             5.7522578825            20.8394701352
 H                4.7377321998             6.7053054128            20.2248299411
 C                0.5832559814             8.8710470381            23.5922511176
 H               -0.3833284169             8.4716961878            23.2643464754
 H                0.4026709940             9.8458275164            24.0540627337
 H                0.9626798946             8.1941946552            24.3657057504
 C                3.0694947546            11.6839741490            20.2225975299
 H                3.7975013778            12.1910291962            20.8689562064
 H                2.1731377772            12.3076584227            20.1761007449
 H                3.4806515586            11.6384509180            19.2132751385
 C                4.8746610507             9.3590904388            15.6632044431
 C                4.6638866019            10.5609770480            14.9645572638
 C                4.4966763944            10.4937056521            13.5795538462
 H                4.3066910098            11.4123127924            13.0294785528
 C                4.5247992057             9.2783513839            12.8899071419
 C                4.7741825230             8.1062470759            13.6117571446
 H                4.8084701434             7.1541464146            13.0867028993
 C                4.9564146092             8.1223675466            14.9960532550
 C                4.5493388534            11.8740459866            15.6970090835
 H                3.5930913273            11.9244567096            16.2323959689
 H                4.5930062295            12.7146561142            14.9993619869
 H                5.3472660563            12.0033750504            16.4364929605
 C                4.2400966479             9.2301870218            11.4086099986
 H                4.6061123780            10.1268534050            10.8985531299
 H                3.1585987267             9.1738036820            11.2368067280
 H                4.6965101459             8.3551670181            10.9359023092
 C                5.2315733041             6.8434192492            15.7526866297
 H                6.2995014811             6.7401494553            15.9848144585
 H                4.9383590427             5.9698933791            15.1641507234
 H                4.6938049799             6.8092795484            16.7045202449
 C                1.0130275984             8.0183627914            18.1010399133
 H                0.4395528826             8.5785078968            18.8406153071
 C                0.6987506296             6.6008358551            17.9910436330
 C                1.5580725488             5.6906137167            17.3435291118
 H                2.5021276844             6.0615761425            16.9490889794
 C                1.2457873261             4.3419453662            17.2218842594
 H                1.9306530397             3.6622874090            16.7240695433
 C                0.0506371852             3.8687363954            17.7671248878
 H               -0.1992538145             2.8133682361            17.7005242826
 C               -0.8341985505             4.7361427791            18.4076909982
 H               -1.7484481583             4.3446630511            18.8362264833
 C               -0.5278634558             6.0975348067            18.5033423189
 C               -2.5771564892             6.6267826458            19.6600658872
 H               -3.1775088245             6.0171431373            18.9704963699
 H               -3.1168314053             7.5659599552            19.8175658370
 C               -2.3638413755             5.9086102626            20.9774555163
 C               -1.2214611960             6.1674231041            21.7429648800
 H               -0.4741645508             6.8598286607            21.3673936029
 C               -1.0353098498             5.5229959315            22.9652236464
 H               -0.1429683403             5.7279804911            23.5507579574
 C               -1.9884743845             4.6176286640            23.4365149375
 H               -1.8406163160             4.1134547979            24.3875790290
 C               -3.1296378557             4.3577863602            22.6763216362
 H               -3.8724243487             3.6491864898            23.0327469428
 C               -3.3134989523             4.9980950701            21.4495859139
 H               -4.1981291000             4.7824334174            20.8535210501
 C               -0.1866634355            10.5046936142            15.0883612505
 C               -1.1970301929            10.8330628111            14.1683766867
 C               -2.0204053231            11.9410517074            14.3407137722
 H               -2.7959180787            12.1556629487            13.6140356781
 C               -1.8416097441            12.7623808906            15.4519175036
 H               -2.4742982120            13.6291562039            15.6078136781
 C               -0.8425135597            12.4596213234            16.3696325098
 C               -0.0042881966            11.3425019364            16.2158530416
91
Ru14b O2 attack
 Ru               3.5408457628            16.7154056626             6.8621433932
 Cl               2.7229696989            22.0706638768             7.8862174142
 Cl               0.2608404575            17.2856352602            11.1358052273
 S                1.8760033311            16.6386516569             8.4440317857
 S                3.0525229455            19.0764739959             6.7144576879
 O                6.2336443251            18.3503454897            10.1593884509
 N                3.1438724935            13.8141591606             5.7410862712
 N                3.7703759117            13.7326367785             7.8264970929
 C                3.5177085131            14.5733230589             6.7904884664
 C                3.0300468282            12.3765148860             6.0672301644
 H                3.5457012615            11.7738811022             5.3148633548
 H                1.9733588304            12.0841921209             6.0733989834
 C                3.6759353605            12.3070663264             7.4555680129
 H                3.0731229701            11.7634902021             8.1879206127
 H                4.6781036966            11.8619496312             7.4335402819
 C                2.8200825875            14.2405729789             4.4111791377
 C                3.8349709716            14.1975146177             3.4397204857
 C                3.5098340062            14.5582228547             2.1329411880
 H                4.2878570353            14.5465589829             1.3726103728
 C                2.2171643694            14.9643976046             1.7857510438
 C                1.2372586658            15.0039818636             2.7814125440
 H                0.2327288718            15.3334728712             2.5263263541
 C                1.5135074972            14.6410054690             4.1036757159
 C                5.2553643595            13.8620398325             3.8224057948
 H                5.6636808070            14.6596023566             4.4541735087
 H                5.8908679015            13.7737803981             2.9371386321
 H                5.3319272507            12.9268866913             4.3881070360
 C                1.8961158866            15.3384835104             0.3580237537
 H                1.7439167265            14.4440418677            -0.2592541303
 H                2.7147325031            15.9077941335            -0.0936257556
 H                0.9875417737            15.9436991996             0.2943039570
 C                0.4548482212            14.7285338544             5.1756087371
 H                0.6872030198            15.5223623519             5.8944649689
 H                0.3727686788            13.7975963777             5.7480855143
 H               -0.5246180727            14.9440972500             4.7408545395
 C                4.3406800403            14.0972948890             9.0886031366
 C                5.7331722050            14.3034111853             9.1710849884
 C                6.2574799864            14.7941227096            10.3666882825
 H                7.3215860915            15.0102005345            10.4267013939
 C                5.4399417783            15.0608030972            11.4719310095
 C                4.0832495771            14.7402011306            11.3865904077
 H                3.4403650572            14.9034303118            12.2487350685
 C                3.5115106632            14.2398564142            10.2094468244
 C                6.6395605173            13.9872052967             8.0049109650
 H                6.8281284983            12.9076452845             7.9418474271
 H                7.6042892568            14.4876091247             8.1117980071
 H                6.2057062739            14.3021499831             7.0531146549
 C                6.0135371508            15.7319681411            12.6948437848
 H                6.9932302587            15.3196583753            12.9588399785
 H                5.3525663571            15.6343265056            13.5607018194
 H                6.1458102169            16.8011911707            12.4927622376
 C                2.0567922003            13.8363502857            10.1951524378
 H                1.6703994231            13.7304471871             9.1803389697
 H                1.4407853908            14.5796107284            10.7062162879
 H                1.9323550040            12.8762316480            10.7132679402
 C                4.9402163728            16.9535569890             8.1042100077
 H                4.6239598040            16.9796291831             9.1461770682
 C                6.3313155688            17.3249355782             7.9593851883
 C                7.1353244655            17.0187708644             6.8392013456
 H                6.6937350300            16.4838187335             6.0113605009
 C                8.4824755790            17.3535373500             6.8045687873
 H                9.0806189368            17.0934005990             5.9364379955
 C                9.0671782962            18.0216939161             7.8857786212
 H               10.1208846053            18.2860591518             7.8593686973
 C                8.2980451038            18.3586818784             8.9981591245
 H                8.7207840653            18.8868530857             9.8469372720
 C                6.9485820095            18.0174025370             9.0395900037
 C                5.3811026624            19.5168477634            10.0150731295
 H                6.0075522690            20.4075155022             9.8734461647
 C                1.6507656748            18.3075884608             8.9800662105
 C                0.9397034206            18.5932170027            10.1617589568
 C                0.7802615272            19.8892532176            10.6317487424
 H                0.2611623110            20.0691088621            11.5651498979
 C                1.3360159767            20.9450766532             9.9103549024
 H                1.2497284145            21.9629777432            10.2728099291
 C                2.0235510162            20.6911784214             8.7296889317
 C                2.1973431823            19.3839048382             8.2246873127
 O                4.8271605526            16.8961079106             5.0935371795
 O                3.6762128126            16.9359720400             4.4988531249
 H                4.7566183397            19.4022991350             9.1192987238
 C                2.9330501482            19.8413298365            13.5417605952
 C                3.5668767390            20.9721544855            13.0261419372
 C                4.3708944391            20.8654590660            11.8899362945
 C                4.5363058053            19.6327423877            11.2529189117
 C                3.8855949047            18.5045804396            11.7665609993
 C                3.0961761709            18.6068679617            12.9093676404
 H                2.3104739332            19.9217497033            14.4289432867
 H                3.4421683235            21.9369859427            13.5106567298
 H                4.8692227399            21.7468586034            11.4929743914
 H                3.9946483998            17.5458166741            11.2710997653
 H                2.5882566100            17.7257917269            13.2901911782
91
Ru14b ts
 Ru               3.9131960838            17.2072567916             6.4930793722
 Cl              -1.4347239770            18.3031175268             6.9693580706
 Cl               2.9325583618            19.8021479522            11.2398537197
 S                3.8698583263            18.4668872407             8.4509294847
 S                1.6478955561            17.7977010724             6.2556296991
 O                7.2873273224            19.0446093361             8.0199061482
 N                3.4013493887            14.2526929743             6.0903271097
 N                3.8949341926            14.6788051714             8.1922017941
 C                3.7018800743            15.2307280482             6.9734562185
 C                3.3016314762            12.9280584764             6.7373584793
 H                3.8880547737            12.1952965387             6.1765639984
 H                2.2546391689            12.6033652076             6.7408613193
 C                3.8472500224            13.2005182305             8.1435860217
 H                3.2026554277            12.8223870662             8.9410080463
 H                4.8567315793            12.8012719755             8.2931471578
 C                2.8788690092            14.3732391585             4.7542332931
 C                3.7516394673            14.2194000954             3.6625525394
 C                3.2190073125            14.3000292506             2.3772361932
 H                3.8897750867            14.2049020900             1.5259069018
 C                1.8573044937            14.5305566804             2.1560460518
 C                1.0159455107            14.6458859069             3.2621931346
 H               -0.0483999070            14.8110625068             3.1100867287
 C                1.4981309708            14.5517501038             4.5726241697
 C                5.2361096330            14.0518210007             3.8508562111
 H                5.6947131910            15.0458205110             3.8787885203
 H                5.6768666387            13.4881746662             3.0230387226
 H                5.4841072480            13.5425151153             4.7871401024
 C                1.3205205619            14.6285848789             0.7476969369
 H                1.2955182295            13.6437945043             0.2646451635
 H                1.9540566519            15.2746532941             0.1311946815
 H                0.3052279824            15.0345389866             0.7303615816
 C                0.5136776227            14.5870865641             5.7172729133
 H               -0.2353527641            15.3674715504             5.5622650317
 H                0.9914907252            14.7890424955             6.6733884473
 H               -0.0157923018            13.6279887563             5.7938987810
 C                3.9584046868            15.3014202879             9.4876993610
 C                5.1861855632            15.4261615428            10.1442714910
 C                5.1863681848            15.9492754227            11.4440187748
 H                6.1370121775            16.0756527844            11.9557305863
 C                4.0062395919            16.3185285435            12.0882218973
 C                2.7941487905            16.1717737311            11.4018304750
 H                1.8666185794            16.4671733402            11.8864271379
 C                2.7452817053            15.6546908304            10.1101834369
 C                6.4746560888            14.9865620086             9.5017802911
 H                6.6741990801            13.9269542677             9.7100931119
 H                7.3204960012            15.5603768925             9.8854444776
 H                6.4530633614            15.1145426190             8.4197769434
 C                4.0084489199            16.8516467961            13.5003941325
 H                5.0239268710            16.9419980233            13.8944402260
 H                3.4443413701            16.1909815799            14.1695809569
 H                3.5315944958            17.8376213554            13.5440463591
 C                1.4283158864            15.4711832127             9.4017733652
 H                1.4179034579            15.9927636318             8.4441231408
 H                0.6041913582            15.8632870270            10.0013560872
 H                1.2255601065            14.4120781736             9.1981194986
 C                5.8920703561            17.8058376164             6.0349692038
 H                5.9015908517            18.8946641462             5.9917980024
 C                7.0696134952            17.1679487961             6.6226847208
 C                7.5457208206            15.9257865306             6.1721742360
 H                7.0054408272            15.4420483431             5.3707008543
 C                8.6929863116            15.3515954121             6.7106367745
 H                9.0493864566            14.3963989728             6.3361450463
 C                9.3795244775            16.0112940885             7.7300723294
 H               10.2697230125            15.5683202508             8.1682608843
 C                8.9281091084            17.2436413889             8.2062203508
 H                9.4564395227            17.7290151237             9.0153789197
 C                7.7841701888            17.8292112745             7.6560394439
 C                8.0512992383            19.8924296522             8.8898227653
 C                2.1695153566            18.8025626133             8.7832308534
 C                1.7524367914            19.3724129413            10.0027036367
 C                0.4114397676            19.6067750262            10.2853730485
 H                0.1278365288            20.0386410247            11.2385937414
 C               -0.5597006164            19.2786454362             9.3383178474
 H               -1.6107397566            19.4479731523             9.5436435721
 C               -0.1721838991            18.7292996080             8.1217373031
 C                1.1810499175            18.4918828653             7.8108291107
 O                4.0547802965            16.9421686300             4.5980945533
 O                5.7404546518            17.2956536037             4.3972590708
 H                9.1047225941            19.9032433915             8.5805416886
 H                7.6371875101            20.8876707770             8.7052475179
 C                7.6031975374            18.9251550907            13.0753076066
 C                8.8804572717            19.0478047993            12.5256728347
 C                9.0307822916            19.3530325791            11.1707126534
 C                7.9100920936            19.5318669811            10.3531889750
 C                6.6322571411            19.4030878658            10.9086087146
 C                6.4815877174            19.1074190649            12.2615519541
 H                7.4822489166            18.6925193838            14.1301476096
 H                9.7594548090            18.9060233915            13.1488733793
 H               10.0290207147            19.4524279726            10.7481709761
 H                5.7562422415            19.5238562184            10.2810703745
 H                5.4836467029            19.0190662108            12.6760855478
91
Ru14b oxo
 Ru               3.8987877152            16.8704804929             6.6191020235
 Cl              -0.5731801409            19.9036616525             6.3927484227
 Cl               4.2575152881            20.7579376917            10.3351607147
 S                4.1984604184            18.1169314128             8.4873152900
 S                1.7513565868            17.6708605184             6.5161890036
 O                7.4158656351            17.5517203573             9.3979772820
 N                3.0800127179            14.0295930973             6.3937481835
 N                3.5391755454            14.4014209898             8.5020244395
 C                3.4662148628            14.9643510299             7.2816119184
 C                2.8971524520            12.6971052479             6.9973863654
 H                3.6258611069            11.9924575913             6.5823097777
 H                1.8930822587            12.3231090137             6.7786127526
 C                3.1199061998            12.9820175255             8.4950264004
 H                2.2111401716            12.8632890256             9.0956221375
 H                3.9053170191            12.3618673249             8.9349876015
 C                2.7661928449            14.2978660895             5.0189928594
 C                3.7891449904            14.2423891220             4.0601330362
 C                3.4616930438            14.5830144690             2.7448024332
 H                4.2459552424            14.5700750916             1.9915697218
 C                2.1666995410            14.9604044142             2.3794211326
 C                1.1655634888            14.9643549950             3.3570017579
 H                0.1525043856            15.2504965647             3.0841970193
 C                1.4398510938            14.6263909498             4.6829052214
 C                5.1988711261            13.8673980048             4.4379785957
 H                5.7051763373            14.6792399177             4.9663997853
 H                5.7876476619            13.6355163050             3.5468869417
 H                5.2269381057            12.9916204148             5.0954765482
 C                1.8436461073            15.3291500070             0.9509205833
 H                1.4689563178            14.4601216142             0.3956720558
 H                2.7289828887            15.6980342448             0.4254850927
 H                1.0724281849            16.1043385624             0.9043133655
 C                0.3367107729            14.6001354440             5.7141159024
 H               -0.5168994496            15.1952317312             5.3826248508
 H                0.6643583743            15.0022287921             6.6748743458
 H               -0.0195573208            13.5749456928             5.8812886824
 C                4.0034228748            14.9921785655             9.7240310155
 C                5.3286873232            14.7768570356            10.1247489422
 C                5.7523617657            15.3509061351            11.3306749347
 H                6.7842166191            15.2151031951            11.6428602313
 C                4.8907408830            16.1000392320            12.1324482859
 C                3.5632739373            16.2640575040            11.7137658644
 H                2.8797529045            16.8444641623            12.3296138656
 C                3.0975145258            15.7208067726            10.5182218888
 C                6.2799947755            13.9163730865             9.3273403378
 H                6.2494667068            12.8770926605             9.6808180416
 H                7.3084306937            14.2668748202             9.4480966834
 H                6.0573500060            13.9109647614             8.2583974138
 C                5.3642440033            16.7372548699            13.4179577801
 H                6.3976219656            16.4686720052            13.6497125605
 H                4.7298375127            16.4391822096            14.2604121379
 H                5.3220419069            17.8300653724            13.3502402215
 C                1.6786024619            15.9486499532            10.0611801428
 H                1.6538317736            16.6244967771             9.2003055020
 H                1.0761249126            16.3907707964            10.8589292226
 H                1.1960633499            15.0160896350             9.7479290025
 C                7.5201104048            15.9922333895             7.1222868146
 H                6.5869183745            16.1073213203             7.6981749625
 C                8.5673059340            16.9858930685             7.4269973422
 C                9.6602730658            17.1391202947             6.5645871265
 H                9.7156528498            16.4797522063             5.7035822054
 C               10.6179325112            18.1188108788             6.7973899497
 H               11.4574490842            18.2413030499             6.1201581725
 C               10.4841948263            18.9528746008             7.9119800205
 H               11.2262745927            19.7232973236             8.1048011070
 C                9.4183416805            18.8089840465             8.7987444775
 H                9.3539998286            19.4389024294             9.6770687276
 C                8.4588964431            17.8170447381             8.5635132828
 C                7.0173834576            18.5240883072            10.3628829930
 C                2.9276825335            19.3442435965             8.3741617560
 C                2.9360937278            20.4884462488             9.1940379039
 C                1.9152636425            21.4266915734             9.1499390693
 H                1.9538852623            22.2991556806             9.7926195032
 C                0.8437006156            21.2366125032             8.2745415928
 H                0.0384360440            21.9610466854             8.2262869876
 C                0.8083465452            20.1108991302             7.4631922359
 C                1.8342716526            19.1464730262             7.4929080963
 O                4.9926915993            17.0471740334             5.3314280088
 O                7.6438793539            15.1015964035             6.2936398486
 H                5.9795454278            18.2701096610            10.5854772496
 H                7.0129423949            19.5242935539             9.9127745217
 C                9.1693066440            18.4215759431            14.1001924466
 C                8.3036665618            19.4774570287            13.8042631813
 C                7.6416413952            19.5148766480            12.5781081332
 C                7.8282686533            18.4939110641            11.6381787466
 C                8.7008114412            17.4442602788            11.9349411001
 C                9.3698923388            17.4098333454            13.1603221046
 H                9.6866124376            18.3914719673            15.0552122139
 H                8.1455837341            20.2720547058            14.5285919088
 H                6.9661423922            20.3372397984            12.3503189714
 H                8.8530818738            16.6588297294            11.2016486338
 H               10.0484202249            16.5899800449            13.3808602151
75
Hov-II active
 Ru               4.2388690331            16.3374821741             6.6090073551
 Cl               2.3376716921            17.7396771617             6.9073454274
 Cl               5.9929342258            15.3538822678             5.3300788688
 O                5.7706635629            18.2512154965            10.4949539482
 N                2.7255728689            13.9081035609             6.1767396899
 N                3.5280708025            13.8537944015             8.2131187343
 C                3.4534805433            14.6036514666             7.0905585789
 C                2.1660888897            12.6597883160             6.7166941432
 H                2.3639911106            11.8287245721             6.0336781142
 H                1.0805785740            12.7575665360             6.8394249295
 C                2.9018698323            12.5274306267             8.0594744077
 H                2.2335319676            12.3230360612             8.9008173254
 H                3.6747431806            11.7505000338             8.0386547149
 C                2.2725108890            14.4253364243             4.9170705798
 C                2.9763319903            14.1038646378             3.7438367773
 C                2.5238510962            14.6489283899             2.5369757644
 H                3.0710667514            14.4208326819             1.6247546721
 C                1.3937043971            15.4649954643             2.4736849310
 C                0.6759183197            15.7041908100             3.6507882432
 H               -0.2275419329            16.3088663141             3.6116712761
 C                1.0835966531            15.1844601013             4.8784343767
 C                4.1411519097            13.1448265581             3.7317173635
 H                4.4817995775            12.8988289188             4.7367920055
 H                4.9936494936            13.5757699011             3.2011860159
 H                3.8520674057            12.2203459585             3.2157152509
 C                0.9492048802            16.0848196922             1.1702049570
 H                1.3612661725            15.5522164911             0.3080711189
 H                1.2823127617            17.1276701272             1.1051994331
 H               -0.1422908533            16.0880328908             1.0806495622
 C                0.2107906064            15.3702333675             6.0968167956
 H                0.7788010411            15.3390467596             7.0259875696
 H               -0.5571364893            14.5853022765             6.1294579911
 H               -0.2975736901            16.3361204040             6.0652548883
 C                4.1586653292            14.2087781010             9.4435787972
 C                5.5155635303            13.9083693740             9.6401264800
 C                6.1034382973            14.3128085965            10.8412333203
 H                7.1610361582            14.1155094049            11.0013965496
 C                5.3780567142            14.9916813375            11.8260518396
 C                4.0209335162            15.2484400209            11.6044467075
 H                3.4436999407            15.7703968646            12.3638365474
 C                3.3926261792            14.8769503968            10.4118704853
 C                6.3234407818            13.2462720758             8.5521437750
 H                5.9252411154            12.2581041722             8.2936412339
 H                7.3630188700            13.1151167017             8.8628904774
 H                6.3114413272            13.8496604454             7.6381965193
 C                6.0716602461            15.4989768260            13.0665565972
 H                6.8627006336            14.8174541577            13.3951004100
 H                5.3720082227            15.6390030071            13.8963688107
 H                6.5351209574            16.4699646174            12.8557046879
 C                1.9609669239            15.2609516096            10.1234662628
 H                1.9182665895            15.9926751829             9.3069195025
 H                1.4888008972            15.7053196115            11.0038758181
 H                1.3579427427            14.3989085624             9.8163104286
 C                5.1615642914            16.8379415028             8.1301700144
 H                4.9255803959            16.4473166526             9.1148958810
 C                6.1175051949            17.9319969472             8.1228433313
 C                6.8027697217            18.3499566579             6.9559111150
 H                6.6605494502            17.7930152238             6.0357953726
 C                7.6858431785            19.4209668711             6.9812425795
 H                8.2011379258            19.7170738299             6.0725156679
 C                7.9230105202            20.1023241995             8.1788712480
 H                8.6215480634            20.9342793782             8.2055915353
 C                7.2777684358            19.7053296950             9.3479994223
 H                7.4659687904            20.2092349330            10.2912582107
 C                6.3814713291            18.6353007591             9.3300765794
 C                4.7482660288            19.1555073594            11.0058197881
 H                5.0588269164            20.1837801470            10.7738508466
 C                4.7197610384            18.9621902149            12.5144698923
 H                4.4532943080            17.9296420550            12.7550399105
 H                3.9782010910            19.6267425222            12.9688374458
 H                5.6995533535            19.1767129877            12.9514012624
 C                3.4145546932            18.8560704557            10.3325142858
 H                3.4795143041            18.9371690217             9.2441300123
 H                2.6457985431            19.5543160420            10.6809651651
 H                3.0956593070            17.8382684911            10.5722968177
77
Hov-II O2 attack
 Ru               3.9705143598            16.5746392891             6.5579063273
 Cl               1.9986115269            16.7846776878             8.0106324602
 Cl               5.6021993709            15.5787748764             5.0832303627
 O                5.4953528037            18.1999775994            10.4692100148
 N                2.8035834881            13.8003968658             6.0415168836
 N                3.8586633381            13.7368898278             7.9583995122
 C                3.5350095531            14.5163204417             6.9127003442
 C                2.5188879685            12.4341124369             6.5237895908
 H                2.8173130592            11.6990019013             5.7719586088
 H                1.4435533143            12.3282037189             6.7050351455
 C                3.3572460812            12.3537372968             7.8118218261
 H                2.7669769837            12.0749838427             8.6881440711
 H                4.2035859668            11.6629249528             7.7305279512
 C                2.3606980650            14.2256932277             4.7403831738
 C                3.1242215045            13.8471648931             3.6145170667
 C                2.7230221730            14.3083112569             2.3632857091
 H                3.3194802257            14.0454927424             1.4921065492
 C                1.5819885493            15.1037715193             2.1986743906
 C                0.8089075940            15.3907083093             3.3212151120
 H               -0.1053666907            15.9691780967             3.2084584287
 C                1.1619746097            14.9429180852             4.6021188707
 C                4.3071073560            12.9139267141             3.7198376297
 H                4.7739759214            12.9459611609             4.7037986873
 H                5.0744337421            13.1799811460             2.9888176682
 H                3.9935671716            11.8820125571             3.5110837570
 C                1.1920929698            15.5961644442             0.8250976116
 H                0.8810839730            14.7639787692             0.1815874463
 H                2.0375581382            16.0869715577             0.3313732598
 H                0.3661636892            16.3111529413             0.8711987031
 C                0.2108208596            15.1950745666             5.7452444380
 H                0.1476054783            16.2602730931             5.9786883143
 H                0.5193154530            14.6966915114             6.6636452735
 H               -0.7906270612            14.8447022679             5.4707020489
 C                4.5762899360            14.1272461008             9.1363180731
 C                5.9815354079            14.1479304104             9.1112080266
 C                6.6511215516            14.6407951450            10.2355743075
 H                7.7365443423            14.7030990392            10.2122440262
 C                5.9624833779            15.0954960889            11.3616839330
 C                4.5693032871            14.9770272819            11.3826666154
 H                4.0210266243            15.3067355952            12.2622137544
 C                3.8532155294            14.4836053903            10.2907635692
 C                6.7532051498            13.6921016934             7.8996936635
 H                6.4188256473            12.7063400062             7.5568204802
 H                7.8207054233            13.6260768635             8.1249912962
 H                6.6202530742            14.3796005220             7.0601418680
 C                6.6873970039            15.7683254242            12.4996159426
 H                7.7471804394            15.4982819906            12.5253941990
 H                6.2432212305            15.5184681904            13.4687169529
 H                6.6144471598            16.8546000192            12.3703996421
 C                2.3539886192            14.3345691876            10.3753969950
 H                1.8755101220            14.4707764473             9.4058260483
 H                1.9293480852            15.0784886868            11.0542981405
 H                2.0895987473            13.3429519223            10.7663472361
 C                4.9800253176            16.8932565240             8.1074993069
 H                4.4354123181            16.7484983561             9.0362418725
 C                6.2577757082            17.5201374626             8.2868281519
 C                7.2934265693            17.5286609445             7.3256253252
 H                7.1089970918            17.0661622545             6.3641717326
 C                8.5229394538            18.1010960426             7.6162007091
 H                9.3138650431            18.0885913515             6.8724651036
 C                8.7400306171            18.7072960122             8.8601424070
 H                9.7017810379            19.1633063565             9.0806747707
 C                7.7262964550            18.7445280800             9.8170989093
 H                7.8709558438            19.2257450849            10.7793001121
 C                6.4924194786            18.1619029697             9.5379389557
 C                4.6795118125            19.4172512649            10.5296267498
 H                5.3124721071            20.2013986989            10.9722714906
 C                3.5391421715            19.0632416758            11.4710554927
 H                2.9168505898            18.2855852868            11.0170019107
 H                2.9168091198            19.9434596161            11.6590427291
 H                3.9261389284            18.6946563864            12.4257738439
 C                4.1880449409            19.8735373177             9.1591150149
 H                5.0128591032            20.1071556928             8.4813119799
 H                3.5912637510            20.7830200802             9.2865581789
 H                3.5556436214            19.1227635000             8.6753895612
 O                4.7273368490            18.3171782789             5.7444549835
 O                3.4276679401            18.4315610948             6.1303595918
77
Hov-II oxo
 Ru               3.3575964024            17.0914144972             6.3955826981
 Cl               4.4800731637            18.3690133832             7.9634484697
 Cl               1.1108059505            17.4265633312             6.9458017544
 O                7.5760030129            19.1878614308             8.9507573710
 N                3.3003686565            14.1516838889             6.3396902742
 N                3.5300871017            14.7889060381             8.4282070770
 C                3.4380280175            15.2127077774             7.1538270802
 C                3.4091807193            12.8704601838             7.0624678350
 H                4.3523114320            12.3756304323             6.8004149966
 H                2.5850658644            12.2092852228             6.7839316988
 C                3.3535413874            13.3212434176             8.5312160948
 H                2.3905545312            13.0996857361             9.0041296300
 H                4.1492674189            12.8931578154             9.1457792913
 C                3.2313383993            14.1907309046             4.9068478540
 C                4.4177376005            14.2791779995             4.1622610199
 C                4.3060601283            14.3150244258             2.7702561420
 H                5.2126105620            14.3977379958             2.1751180405
 C                3.0659658481            14.2729875766             2.1268883875
 C                1.9063755947            14.1873531394             2.9051828504
 H                0.9348296227            14.1661173197             2.4172882764
 C                1.9651862658            14.1443203439             4.2994420904
 C                5.7705379044            14.4126660204             4.8190343334
 H                6.0149217427            15.4688727034             4.9806891828
 H                6.5535598732            13.9911547782             4.1817371121
 H                5.8189958429            13.9119863056             5.7899299814
 C                2.9825468884            14.2974856775             0.6189058544
 H                3.0900421321            13.2871520173             0.2043372103
 H                3.7761896741            14.9140922864             0.1858879034
 H                2.0207304625            14.6916353767             0.2775852820
 C                0.7089821820            14.0981846182             5.1344999677
 H               -0.1764987736            14.0285221921             4.4982367457
 H                0.6170008904            14.9994959646             5.7499355915
 H                0.7006286920            13.2376066632             5.8140340663
 C                4.0120241862            15.5281079926             9.5613572204
 C                5.4010286826            15.6651502517             9.7082254690
 C                5.8807293730            16.3474940985            10.8269864713
 H                6.9549970205            16.4685877928            10.9443954139
 C                5.0119428058            16.8884365181            11.7797187191
 C                3.6348451758            16.7185944247            11.6049415603
 H                2.9495536283            17.1313507122            12.3418441138
 C                3.1088736083            16.0350772711            10.5042485665
 C                6.3440308119            15.1324642213             8.6606921894
 H                6.1750511478            14.0679395516             8.4568843688
 H                7.3839793479            15.2581556494             8.9649764721
 H                6.2101054984            15.6705388694             7.7172381607
 C                5.5494864195            17.6706596274            12.9552735825
 H                6.5622817164            17.3507337456            13.2213340905
 H                4.9140406130            17.5597470930            13.8397468660
 H                5.5935499818            18.7408383076            12.7185249490
 C                1.6210918110            15.8587492415            10.3298721886
 H                1.2903509793            16.2395900873             9.3591563309
 H                1.0711182296            16.3898352848            11.1115646171
 H                1.3355898761            14.8004865776            10.3838364007
 C                7.3585995429            18.1689170807             6.3546233115
 H                6.8853287508            19.1301178560             6.6075883925
 C                8.3024638111            17.6179317486             7.3572580026
 C                9.1016094573            16.5256952779             6.9991467391
 H                8.9901437573            16.1409785754             5.9895298037
 C                9.9927808431            15.9554532670             7.9008680931
 H               10.6121667156            15.1127404391             7.6095813169
 C               10.0790363527            16.4861493091             9.1912190819
 H               10.7696764940            16.0547157003             9.9113203346
 C                9.2933722795            17.5709974333             9.5792383952
 H                9.3869097394            17.9606919013            10.5851421316
 C                8.3963876564            18.1508139431             8.6656941992
 C                7.5340780497            19.7719991642            10.2711835391
 H                7.6064644418            18.9680237421            11.0153940940
 C                6.1641475789            20.4259074222            10.3894300539
 H                6.0281987349            21.1662305672             9.5953182145
 H                6.0733435423            20.9315853287            11.3566918572
 H                5.3736493582            19.6776029182            10.2990285458
 C                8.6864251219            20.7623022079            10.4340460206
 H                9.6564663385            20.2800076653            10.2840657353
 H                8.6719182566            21.2043373638            11.4357167021
 H                8.5884494167            21.5664727120             9.6980478437
 O                3.8372127700            17.3023390768             4.7985860513
 O                7.1146740315            17.6025750513             5.2980484828
2
O2
 O              0.0000000000            0.0000000000             0.6070849978
 O              0.0000000000            0.0000000000            -0.6070849978
91
Ru4 et attack
 Ru               4.0816443988            16.6374967034             7.2718917057
 Cl               1.1257979769            21.2217592271             6.4271204180
 Cl               0.0072729251            17.0300137465            10.9818127912
 S                2.3981894882            16.4699904696             8.9438941400
 S                2.9547137097            18.5780107910             6.5753521317
 O                5.5516511768            19.6565360751             8.5318749736
 N                3.1286577096            14.0500461497             6.0639200697
 N                3.9749431081            13.5601191367             8.0146463874
 C                3.7980731152            14.5614980098             7.1270290911
 C                2.6923357399            12.6568277086             6.2709914695
 H                2.9246312333            12.0483197923             5.3925540162
 H                1.6081750274            12.6295376950             6.4361295617
 C                3.4914909794            12.2547885212             7.5178655638
 H                2.8842938212            11.7601930098             8.2794538048
 H                4.3451047705            11.6067916204             7.2832064984
 C                2.6960071485            14.7893912988             4.9123234546
 C                3.4646343366            14.6964662702             3.7327440963
 C                3.0956856513            15.4756452894             2.6371091169
 H                3.6977403736            15.4315597184             1.7316420308
 C                1.9696863576            16.3077694924             2.6744942188
 C                1.1876385174            16.3135356090             3.8281038712
 H                0.2977052684            16.9375228772             3.8676374326
 C                1.5162901239            15.5516199893             4.9548675854
 C                4.6233962623            13.7311881341             3.6090219466
 H                5.0480941844            13.4629476072             4.5790419706
 H                5.4224413861            14.1468690536             2.9874208170
 H                4.2931217524            12.8013773201             3.1285013816
 C                1.5903958924            17.1405269850             1.4731451115
 H                0.9712047757            16.5629372604             0.7753935822
 H                2.4767913864            17.4717432928             0.9236005781
 H                1.0198277430            18.0265919770             1.7654683680
 C                0.5814050505            15.5681362097             6.1375652869
 H                0.5049632717            16.5777775037             6.5483215926
 H                0.9113253994            14.9240669038             6.9509957849
 H               -0.4208676013            15.2567635070             5.8207832219
 C                4.6880607606            13.6295115811             9.2538347374
 C                6.0956646279            13.5771131025             9.2219315202
 C                6.7900068614            13.6759548831            10.4255127274
 H                7.8776643497            13.6525273075            10.4142841841
 C                6.1180354596            13.8006074370            11.6497504825
 C                4.7247226624            13.7769751526            11.6475876842
 H                4.1890304013            13.8410256917            12.5918284454
 C                3.9817430086            13.6778501202            10.4630176693
 C                6.8237208597            13.3858595966             7.9123819856
 H                6.5672678116            12.4233915557             7.4525829712
 H                7.9075312474            13.4008566566             8.0573060957
 H                6.5608772533            14.1666805614             7.1960377794
 C                6.8949068346            13.9661952482            12.9341048093
 H                7.7866075151            13.3304260723            12.9486404093
 H                6.2858036360            13.7196788454            13.8085369700
 H                7.2339708550            15.0028525144            13.0490011382
 C                2.4770164759            13.5747256969            10.5464094718
 H                1.9986523315            13.6511672379             9.5702572765
 H                2.0652327609            14.3790009167            11.1616325311
 H                2.1942742217            12.6188114904            11.0057468523
 C                5.3029144811            16.9274665929             8.6380729921
 H                4.9567343830            16.7760307679             9.6662556981
 C                6.6306224238            17.5763507842             8.5320112829
 C                7.8136907638            16.8284983844             8.5669769413
 H                7.7391869250            15.7537935035             8.6774194417
 C                9.0671770559            17.4353493078             8.4720756851
 H                9.9683434321            16.8294930395             8.4968022475
 C                9.1468566560            18.8192752770             8.3407956245
 H               10.1133780536            19.3078944236             8.2516294966
 C                7.9877928479            19.5966583335             8.3329370111
 H                8.0691671688            20.6732786326             8.2439564772
 C                6.7305327503            18.9893084800             8.4521324439
 C                5.4850097520            21.0849398642             8.3468587781
 H                6.3103805519            21.5557093935             8.8999386430
 C                4.1636491276            21.5126518624             8.9709635603
 H                3.3337967098            21.0112346077             8.4708066480
 H                4.0312182156            22.5947336548             8.8711189728
 H                4.1387674198            21.2505645805            10.0323972604
 C                5.5736593704            21.4247984380             6.8593306777
 H                6.5059501301            21.0549799686             6.4210245695
 H                5.5336647220            22.5094057685             6.7127184222
 H                4.7318757174            20.9657116907             6.3336797848
 C                1.4256333836            17.9275915408             8.7955216538
 C                0.3677644399            18.1815001046             9.6906146884
 C               -0.4228637741            19.3218665945             9.6013508766
 H               -1.2222520989            19.4826148031            10.3159951805
 C               -0.1742652343            20.2492825415             8.5915725608
 H               -0.7758522625            21.1467888376             8.5026465176
 C                0.8589507762            20.0145501242             7.6896228134
 C                1.6697159986            18.8670532537             7.7596438089
 C                5.9637503855            16.2818421783             5.6863321378
 C                5.4630592907            17.5272188853             5.4424318812
 H                6.8207458564            16.1469259697             6.3329417916
 H                5.6641816426            15.4385186572             5.0831561742
 H                4.7433017938            17.6863322603             4.6454079640
 H                5.8977445009            18.4096331091             5.8984145202
81
Hov-II et attack
 Ru               3.9832313382            16.4155420989             6.3257951639
 Cl               1.8728380599            17.2889848257             7.2675774921
 Cl               5.8782517610            15.7050240386             4.9473368252
 O                5.1343481857            18.0806692834            10.4377353002
 N                2.8299787074            13.7332239745             6.1142545382
 N                3.9287467264            13.8043815436             8.0024451714
 C                3.5818966633            14.5229117893             6.9149376935
 C                2.6531226916            12.3672874702             6.6278229050
 H                3.1074274581            11.6431456900             5.9424611775
 H                1.5875751057            12.1331665771             6.7216216695
 C                3.3759589850            12.4343824764             7.9882593036
 H                2.6955277883            12.2958972730             8.8347638702
 H                4.1844697191            11.7022991846             8.0791384559
 C                2.3474201026            14.1498502737             4.8296713746
 C                3.1363040645            13.9007224945             3.6869071202
 C                2.6954290966            14.4052782771             2.4629225891
 H                3.3070384502            14.2414252955             1.5782165281
 C                1.4956120244            15.1158810351             2.3473829605
 C                0.6979627724            15.2677548587             3.4832949671
 H               -0.2593068086            15.7778097607             3.4014624490
 C                1.0914470071            14.7765531288             4.7327933081
 C                4.3797423273            13.0477559741             3.7490549697
 H                4.8645845790            13.0971807505             4.7234459241
 H                5.1135139956            13.3741559962             3.0089785299
 H                4.1232463605            12.0013943163             3.5334157510
 C                1.0840828727            15.7090473406             1.0204777042
 H                1.3564943316            15.0531279009             0.1870180894
 H                1.5862984472            16.6701251735             0.8530089134
 H                0.0060442014            15.8893874871             0.9756769604
 C                0.1420672531            14.8536921092             5.9020800550
 H               -0.3378112035            15.8325861415             5.9511126942
 H                0.6487874162            14.7017931981             6.8539393169
 H               -0.6406523887            14.0916595767             5.7891075748
 C                4.7494552786            14.2242941770             9.0965309507
 C                6.1385076194            14.0241456419             9.0248185441
 C                6.9144837625            14.4167028416            10.1183961143
 H                7.9938247778            14.2922956975            10.0690895837
 C                6.3422756343            14.9879700370            11.2586549128
 C                4.9548536528            15.1503312335            11.3031403071
 H                4.5008656226            15.6128910418            12.1755194329
 C                4.1377147555            14.7793111279            10.2344275013
 C                6.7726173505            13.4518364599             7.7828269179
 H                6.3601358096            12.4671671244             7.5319799453
 H                7.8519628182            13.3382423059             7.9132831865
 H                6.5960010689            14.1035937169             6.9205397309
 C                7.2068854614            15.4827474169            12.3930322908
 H                8.1576977641            14.9432088923            12.4430006227
 H                6.7027011834            15.3808367044            13.3593678711
 H                7.4378171246            16.5459780246            12.2521902418
 C                2.6489080947            15.0197987579            10.2701288151
 H                2.3271530432            15.6524334988             9.4346264790
 H                2.3585171604            15.5119311506            11.2021263953
 H                2.0852069092            14.0818831033            10.1989973051
 C                4.8061285954            16.9458527327             7.9256515343
 H                4.1000811801            16.9958506308             8.7529092705
 C                6.1140656349            17.4126350425             8.3345530478
 C                7.2841432169            17.3042684295             7.5509954534
 H                7.2013874510            16.8374483797             6.5758028622
 C                8.5071960494            17.7640426214             8.0194593359
 H                9.3953399569            17.6613491528             7.4029155209
 C                8.5952726560            18.3602868913             9.2825601452
 H                9.5521548215            18.7222384705             9.6496635116
 C                7.4606241128            18.4852980350            10.0803164678
 H                7.5138672042            18.9338297437            11.0676238399
 C                6.2304514634            18.0109786502             9.6226316869
 C                4.5349723566            19.3825170016            10.6671549771
 H                5.3007729759            20.0416368527            11.1040585336
 C                3.4295266390            19.1254495066            11.6802314983
 H                2.6813066009            18.4537536807            11.2474336083
 H                2.9389786869            20.0630450920            11.9584208931
 H                3.8375615464            18.6590706763            12.5817982146
 C                4.0178220397            19.9865223951             9.3640085070
 H                4.8377056576            20.1484778376             8.6573789408
 H                3.5481465859            20.9553984551             9.5634621426
 H                3.2781698562            19.3267792332             8.8965814573
 C                4.5744725349            18.7817319694             5.6667058830
 C                3.7844111747            18.2178879571             4.7151827050
 H                4.2223283885            17.7110903283             3.8592929582
 H                2.7079797218            18.3642580306             4.7301499327
 H                5.6560396430            18.7185446890             5.6107486879
 H                4.1457231323            19.3821064509             6.4614190696
6
et
 C              5.9707928522            16.3003052028            5.6713064489
 C              5.4755754991            17.5133099861            5.4360664394
 H              6.7619123441            16.1349004541            6.3982157236
 H              5.6065463314            15.4204804379            5.1470808650
 H              4.6845290833            17.6787229321            4.7090510675
 H              5.8401042413            18.3930809829            5.9602733226

