29
compound 1
Ru       6.584560000      4.917150000      5.580104000
Ru       5.450367000      6.567098000      3.547124000
H        4.862678000      4.923542000      2.740968000
Ru       6.558102000      4.023454000      2.869562000
Ru       4.119924000      4.169942000      4.348926000
C        8.302964000      5.676543000      5.550069000
C        6.964183000      3.251163000      6.362359000
C        5.836014000      5.818630000      7.049100000
C        6.123463000      7.978888000      4.529117000
C        4.701337000      7.618133000      2.205003000
C        7.286030000      6.002711000      2.655380000
C        8.188086000      3.249250000      3.261009000
C        6.510626000      3.451150000      1.098293000
C        5.369103000      2.545393000      3.811579000
C        3.654610000      3.521632000      6.014169000
C        2.522835000      3.696118000      3.516884000
C        3.767077000      6.210454000      4.786529000
O        9.382077000      6.123536000      5.645149000
O        7.258460000      2.271575000      6.934281000
O        5.463653000      6.346703000      8.026794000
O        6.523550000      8.918096000      5.104668000
O        4.269726000      8.378568000      1.414569000
O        8.261951000      6.536639000      2.246222000
O        9.224895000      2.734383000      3.443930000
O        6.584433000      3.031562000     -0.000712000
O        5.397894000      1.371669000      3.974305000
O        3.297955000      3.089663000      7.043583000
O        1.476173000      3.354553000      3.096274000
O        3.003903000      6.849724000      5.429772000
64
compound 2
Au       6.911575000     10.043425000     11.022046000
Ru       9.079111000      6.063560000     11.204023000
H        7.266177000      6.516450000     10.692722000
Ru       9.227696000      8.870548000     12.027145000
Ru       6.781772000      7.345178000     12.352502000
Ru       7.845852000      7.911368000      9.553277000
C        8.439087000      5.967046000     13.092736000
C       10.894543000      5.835609000     11.523670000
C        8.826260000      4.270930000     10.757255000
C       10.538258000      8.956081000     10.682303000
C       10.375550000      8.387096000     13.442600000
C        9.123487000     10.746394000     12.329789000
C        7.443775000      8.651672000     13.627128000
C        5.168657000      8.120737000     11.703500000
C        5.780956000      6.246780000     13.459106000
C        6.519149000      7.410686000      8.366183000
C        9.363021000      6.719650000      9.064912000
C        8.251873000      9.395837000      8.510999000
O        8.665079000      5.518912000     14.159189000
O       12.029547000      5.673710000     11.711657000
O        8.697634000      3.140383000     10.512310000
O       11.429595000      9.082138000      9.948348000
O       11.135471000      8.180808000     14.296258000
O        9.316981000     11.865264000     12.603402000
O        7.281567000      9.252936000     14.629469000
O        4.044200000      8.364232000     11.491234000
O        5.137620000      5.590822000     14.176566000
O        5.677733000      7.125595000      7.606609000
O       10.088333000      6.396761000      8.195746000
O        8.516284000     10.305901000      7.830685000
P        5.488259000     11.815722000     10.801025000
C        4.195969000     11.927541000     12.100469000
C        4.529800000     11.449097000     13.371642000
H        5.511069000     11.010462000     13.543271000
C        3.599101000     11.499677000     14.402981000
H        3.868553000     11.109467000     15.380239000
C        2.326032000     12.015254000     14.173351000
H        1.594307000     12.038374000     14.977149000
C        1.983630000     12.477511000     12.905223000
H        0.984636000     12.862533000     12.715671000
C        2.913783000     12.432774000     11.870619000
H        2.637526000     12.775830000     10.876780000
C        6.248801000     13.486453000     10.778697000
C        7.444566000     13.625332000     10.063317000
H        7.881634000     12.753863000      9.578578000
C        8.082184000     14.857073000     10.001181000
H        9.013221000     14.948768000      9.448780000
C        7.549513000     15.959144000     10.668906000
H        8.061520000     16.917503000     10.634433000
C        6.373156000     15.820757000     11.399263000
H        5.960769000     16.671715000     11.936014000
C        5.721695000     14.590739000     11.453213000
H        4.805592000     14.485294000     12.028638000
C        4.545539000     11.789324000      9.219666000
C        4.100243000     12.949344000      8.578853000
H        4.320191000     13.923285000      9.010083000
C        3.398035000     12.860593000      7.380378000
H        3.062738000     13.767689000      6.883220000
C        3.141446000     11.614616000      6.812293000
H        2.604473000     11.547248000      5.869159000
C        3.593453000     10.457949000      7.442083000
H        3.424560000      9.481822000      6.996282000
C        4.295289000     10.542144000      8.639625000
H        4.681155000      9.643036000      9.115651000
99
compound 3
Au       9.588672000     10.298866000     10.319629000
Au       6.737784000     10.297693000     10.565048000
Ru       8.545761000      6.066441000     11.862589000
H        7.505514000      7.589248000     11.572704000
Ru      10.711129000      7.923994000     11.434868000
Ru       8.300522000      8.999573000     12.548034000
Ru       8.128174000      7.964687000      9.788560000
C        8.701532000      6.122429000     13.769265000
C        9.746373000      4.634640000     11.585548000
C        6.931053000      5.077852000     11.877491000
C       11.176398000      7.304273000      9.687304000
C       11.740576000      6.696368000     12.421610000
C       11.956955000      9.353794000     11.466676000
C       10.034958000      8.635191000     13.440817000
C        8.361645000     10.804076000     12.995188000
C        7.060805000      8.725648000     13.908842000
C        6.398127000      7.887368000      9.119977000
C        8.508566000      6.036972000      9.593745000
C        8.785805000      8.496584000      8.124101000
O        8.803168000      5.975996000     14.908050000
O       10.436474000      3.725122000     11.423661000
O        5.971674000      4.436250000     11.874786000
O       11.637037000      6.934898000      8.692074000
O       12.436173000      5.989975000     13.014743000
O       12.811473000     10.128180000     11.592797000
O       10.592251000      8.774063000     14.469939000
O        8.415315000     11.904165000     13.369608000
O        6.272944000      8.588816000     14.751387000
O        5.339476000      7.778151000      8.650655000
O        8.614297000      5.156753000      8.819808000
O        9.169371000      8.781216000      7.066283000
P       10.488542000     12.101943000      9.170079000
P        5.066932000     11.899234000     10.426508000
C       12.180551000     11.738305000      8.566086000
C       12.383719000     10.492528000      7.961522000
H       11.554338000      9.796870000      7.859764000
C       13.647407000     10.134072000      7.512599000
H       13.794130000      9.159183000      7.057042000
C       14.720385000     11.008689000      7.672761000
H       15.712382000     10.719310000      7.336955000
C       14.523212000     12.244613000      8.279291000
H       15.359520000     12.924319000      8.417774000
C       13.256362000     12.612460000      8.726212000
H       13.109828000     13.573239000      9.211559000
C       10.689668000     13.652682000     10.128815000
C       10.983323000     13.531761000     11.491468000
H       11.033002000     12.544509000     11.945068000
C       11.201898000     14.667858000     12.262246000
H       11.424670000     14.561408000     13.319737000
C       11.118990000     15.932368000     11.683602000
H       11.284416000     16.819678000     12.288814000
C       10.806085000     16.057967000     10.332472000
H       10.723876000     17.042763000      9.880487000
C       10.590540000     14.923103000      9.555223000
H       10.340665000     15.025201000      8.502641000
C        9.584215000     12.593769000      7.653429000
C       10.234227000     13.154778000      6.549525000
H       11.312865000     13.290256000      6.567652000
C        9.504469000     13.518971000      5.422970000
H       10.016300000     13.948068000      4.565829000
C        8.126127000     13.320598000      5.388281000
H        7.559140000     13.595942000      4.502937000
C        7.477476000     12.748397000      6.478457000
H        6.406554000     12.569856000      6.449565000
C        8.203900000     12.381308000      7.605880000
H        7.705196000     11.893409000      8.443023000
C        3.576829000     11.425144000     11.377495000
C        3.775284000     10.718445000     12.569021000
H        4.783550000     10.443595000     12.872642000
C        2.686410000     10.346858000     13.347805000
H        2.853188000      9.792233000     14.266513000
C        1.393608000     10.665418000     12.938656000
H        0.542403000     10.363521000     13.542710000
C        1.191557000     11.357153000     11.747505000
H        0.183532000     11.597427000     11.420581000
C        2.278682000     11.738111000     10.966400000
H        2.118983000     12.270179000     10.032074000
C        5.556664000     13.519583000     11.121324000
C        6.913260000     13.853172000     11.110972000
H        7.642687000     13.137371000     10.737838000
C        7.336268000     15.077365000     11.616000000
H        8.394924000     15.317651000     11.615052000
C        6.408145000     15.970694000     12.141604000
H        6.740978000     16.922066000     12.548032000
C        5.055444000     15.637579000     12.167715000
H        4.331285000     16.327121000     12.593024000
C        4.628289000     14.415052000     11.661197000
H        3.574714000     14.148901000     11.696541000
C        4.430000000     12.283322000      8.752559000
C        4.253429000     13.586231000      8.280244000
H        4.484822000     14.431662000      8.921853000
C        3.793624000     13.802117000      6.983251000
H        3.666464000     14.818864000      6.621611000
C        3.505257000     12.723823000      6.152464000
H        3.150616000     12.895012000      5.139753000
C        3.688971000     11.422126000      6.617625000
H        3.484350000     10.574474000      5.970005000
C        4.158197000     11.199994000      7.906260000
H        4.331607000     10.183827000      8.254818000
99
compound 3 (Cs isomer)
Au      -0.808954000      1.307434000     -2.071701000
Ru      -1.956399000     -2.917246000     -0.943164000
H       -2.852117000     -1.116598000     -0.788445000
Ru       0.493913000     -1.101120000     -1.536028000
Ru      -1.854948000     -0.056319000      0.222336000
Ru      -2.534292000     -0.854525000     -2.617419000
C       -2.902541000     -0.701259000      1.630583000
C       -1.538402000     -4.641325000     -1.441666000
C       -2.666809000     -3.640050000      0.636982000
C       -0.626100000     -2.381304000     -2.734789000
C        1.672958000     -2.552272000     -1.224242000
C        1.196556000     -0.407158000     -3.154958000
C        1.475030000      0.113818000     -0.411896000
C       -0.693620000      0.762619000      1.468277000
C       -2.798072000      1.543948000     -0.216202000
C       -3.925830000      0.339367000     -2.832100000
C       -3.484099000     -2.695146000     -2.320043000
C       -2.438834000     -0.956348000     -4.467673000
O       -3.603300000     -0.986837000      2.506561000
O       -1.266693000     -5.732318000     -1.723087000
O       -3.139368000     -4.162916000      1.558572000
O       -0.458340000     -3.055916000     -3.693681000
O        2.462914000     -3.395877000     -1.162798000
O        1.760253000     -0.138968000     -4.130886000
O        2.233273000      0.798705000      0.135391000
O       -0.035587000      1.293239000      2.258098000
O       -3.471525000      2.488966000     -0.209690000
O       -4.850905000      1.026545000     -2.984013000
O       -4.423629000     -3.270654000     -2.729862000
O       -2.392453000     -1.009180000     -5.621828000
P       -0.486758000      3.570100000     -2.551258000
Au      -0.113190000     -2.143568000      1.013356000
P        0.847833000     -3.211119000      2.825249000
C        2.654948000     -2.958056000      2.988669000
C        5.392276000     -2.446861000      3.178564000
C        3.532431000     -3.971730000      3.379692000
C        3.157897000     -1.689073000      2.682846000
C        4.519952000     -1.434419000      2.785258000
C        4.897444000     -3.714176000      3.471957000
H        3.149413000     -4.964691000      3.599735000
H        2.479777000     -0.908086000      2.345560000
H        4.899763000     -0.447549000      2.537068000
H        5.576167000     -4.510139000      3.765941000
H        6.459232000     -2.251361000      3.242760000
C        0.179609000     -2.774231000      4.474807000
C       -0.972875000     -2.093433000      6.924105000
C       -1.210229000     -2.657597000      4.591118000
C        0.987958000     -2.538905000      5.588985000
C        0.409762000     -2.197480000      6.809190000
C       -1.781349000     -2.326044000      5.812868000
H       -1.841294000     -2.815162000      3.719267000
H        2.068342000     -2.615938000      5.501694000
H        1.044708000     -2.008544000      7.670593000
H       -2.860816000     -2.233319000      5.889297000
H       -1.421069000     -1.820470000      7.875631000
C        0.630429000     -5.028062000      2.735108000
C        0.270949000     -7.782336000      2.474815000
C        0.613766000     -5.619538000      1.467772000
C        0.459308000     -5.823589000      3.871059000
C        0.281996000     -7.197309000      3.738254000
C        0.436962000     -6.992066000      1.340423000
H        0.716249000     -4.996960000      0.582101000
H        0.449677000     -5.366156000      4.857008000
H        0.140585000     -7.809831000      4.624570000
H        0.406655000     -7.435390000      0.349623000
H        0.117864000     -8.853327000      2.373229000
C       -0.579810000      4.552732000     -1.008247000
C       -0.707860000      5.909437000      1.427235000
C        0.093198000      4.054590000      0.113352000
C       -1.321548000      5.730177000     -0.900494000
C       -1.384110000      6.403920000      0.316499000
C        0.033117000      4.734108000      1.323023000
H        0.650741000      3.123470000      0.040611000
H       -1.861378000      6.112695000     -1.762243000
H       -1.972054000      7.314160000      0.396550000
H        0.547585000      4.327990000      2.188737000
H       -0.769027000      6.431025000      2.378462000
C       -1.727736000      4.341433000     -3.655234000
C       -3.714006000      5.449377000     -5.271247000
C       -3.050633000      3.901557000     -3.545998000
C       -1.403273000      5.334685000     -4.582705000
C       -2.396651000      5.884267000     -5.388300000
C       -4.039200000      4.458596000     -4.347907000
H       -3.303540000      3.117085000     -2.838882000
H       -0.375160000      5.672805000     -4.679982000
H       -2.137773000      6.651223000     -6.113267000
H       -5.060264000      4.099708000     -4.258418000
H       -4.485601000      5.875191000     -5.906997000
C        1.117923000      4.052924000     -3.291257000
C        3.549780000      4.686333000     -4.506118000
C        1.828350000      5.187214000     -2.890000000
C        1.637314000      3.233188000     -4.297955000
C        2.844806000      3.553420000     -4.906025000
C        3.041738000      5.499202000     -3.496772000
H        1.436005000      5.820209000     -2.098491000
H        1.103912000      2.331662000     -4.587744000
H        3.242800000      2.903929000     -5.680228000
H        3.592806000      6.378786000     -3.175138000
H        4.500885000      4.928472000     -4.972480000
99
[HFe4(CO)12(AuPPh3)2]
Au       3.347104000      2.943933000     11.007557000
Au       0.504388000      3.254651000     10.924051000
Fe       4.334284000      4.224697000      8.823325000
Fe       2.308320000      4.679656000      7.137515000
Fe       1.974553000      2.667697000      8.721474000
Fe       2.136657000      5.143948000      9.853726000
H        1.416780000      4.297278000      8.548177000
C        5.519604000      4.210413000     10.132924000
C        4.849365000      2.676564000      8.126818000
C        5.275275000      5.243657000      7.749878000
C        2.438092000      6.447678000      7.201691000
C        2.279563000      2.479289000      6.955930000
C        0.342792000      2.052238000      8.614851000
C        2.602657000      1.092027000      9.171968000
C        0.896699000      6.357071000      9.684599000
C        3.656967000      6.107064000      9.651147000
C        2.152840000      5.389374000     11.585808000
C        3.405788000      4.478862000      5.770458000
C        0.772073000      4.708961000      6.270295000
O        6.403343000      4.299928000     10.883697000
O        5.355352000      1.732323000      7.683143000
O        5.972789000      5.895096000      7.096513000
O        2.518632000      7.594356000      7.088344000
O        2.360644000      1.808143000      5.995686000
O       -0.691979000      1.556287000      8.407177000
O        2.947944000     -0.002299000      9.362238000
O        0.073821000      7.174908000      9.617507000
O        4.251461000      7.104757000      9.838904000
O        2.180300000      5.718313000     12.704802000
O        4.069761000      4.378064000      4.831009000
O       -0.218562000      4.728360000      5.675990000
P        4.236080000      1.700721000     12.746862000
C        5.939363000      1.143450000     12.361752000
C        6.162935000      0.623449000     11.081544000
H        5.342761000      0.554825000     10.371262000
C        7.436174000      0.214516000     10.709199000
H        7.598653000     -0.173762000      9.708140000
C        8.497704000      0.328920000     11.604625000
H        9.496887000      0.024588000     11.305535000
C        8.279702000      0.850429000     12.875320000
H        9.106834000      0.953239000     13.572325000
C        7.003702000      1.258076000     13.256763000
H        6.841728000      1.678250000     14.245390000
C        3.343922000      0.143789000     13.120018000
C        3.999331000     -0.985701000     13.619827000
H        5.075199000     -0.961865000     13.775353000
C        3.278936000     -2.142875000     13.896458000
H        3.794953000     -3.020115000     14.277156000
C        1.904773000     -2.181373000     13.672427000
H        1.345139000     -3.089555000     13.880202000
C        1.250946000     -1.064071000     13.161405000
H        0.183556000     -1.093903000     12.963616000
C        1.968320000      0.093297000     12.880688000
H        1.467055000      0.954271000     12.439924000
C        4.407918000      2.548708000     14.364250000
C        4.290709000      1.886486000     15.589448000
H        4.041742000      0.829168000     15.612924000
C        4.486734000      2.581754000     16.779681000
H        4.390515000      2.060816000     17.728524000
C        4.797810000      3.938789000     16.754615000
H        4.947753000      4.480117000     17.684846000
C        4.898650000      4.605452000     15.535553000
H        5.120487000      5.668049000     15.507358000
C        4.699582000      3.916852000     14.344263000
H        4.762285000      4.439860000     13.392882000
P       -1.180270000      2.982592000     12.489398000
C       -0.715060000      3.545397000     14.167630000
C        0.632911000      3.482343000     14.528608000
H        1.372245000      3.152697000     13.802393000
C        1.036171000      3.880141000     15.797885000
H        2.088494000      3.839460000     16.060717000
C        0.097233000      4.351459000     16.710149000
H        0.415684000      4.674180000     17.697731000
C       -1.246396000      4.430798000     16.350676000
H       -1.978740000      4.814457000     17.055648000
C       -1.654152000      4.031252000     15.082535000
H       -2.700485000      4.108550000     14.797980000
C       -1.784484000      1.268345000     12.731690000
C       -2.018236000      0.711826000     13.991634000
H       -1.837989000      1.300005000     14.887024000
C       -2.470035000     -0.601167000     14.101679000
H       -2.641557000     -1.028609000     15.085833000
C       -2.692687000     -1.363935000     12.959224000
H       -3.041235000     -2.389313000     13.047586000
C       -2.451167000     -0.814340000     11.700952000
H       -2.605081000     -1.408400000     10.804814000
C       -1.990550000      0.491505000     11.584498000
H       -1.775005000      0.907130000     10.602574000
C       -2.692539000      3.934874000     12.092610000
C       -3.978176000      3.469182000     12.379840000
H       -4.111971000      2.491728000     12.836006000
C       -5.086288000      4.253197000     12.072753000
H       -6.084118000      3.884024000     12.293286000
C       -4.917841000      5.501255000     11.479750000
H       -5.785153000      6.108396000     11.235255000
C       -3.637642000      5.964589000     11.185713000
H       -3.496899000      6.929085000     10.706811000
C       -2.527789000      5.183862000     11.484271000
H       -1.530708000      5.536000000     11.229526000
134
compound 4-a (gas)
Au       2.926394000      4.934287000      4.433730000
Au       5.740932000      5.829770000      4.182040000
Au       3.027825000      2.069552000      3.822322000
Ru       5.124205000      3.232442000      5.235481000
Ru       4.660744000      3.947342000      2.344802000
H        6.368264000      2.948913000      2.594327000
Ru       7.581515000      3.646004000      3.623592000
Ru       5.695958000      1.320688000      2.905831000
C        4.650617000      4.426560000      6.580445000
C        4.565666000      1.838684000      6.345847000
C        6.992254000      3.109995000      5.784059000
C        2.943541000      4.390070000      1.770592000
C        5.348504000      5.311924000      1.261128000
C        4.754020000      2.477876000      1.064098000
C        8.626042000      4.981001000      4.485943000
C        8.159755000      4.258715000      1.902189000
C        8.836929000      2.244159000      3.824925000
C        6.358651000      0.442543000      4.466646000
C        4.365353000      0.019916000      2.528547000
C        6.924340000      0.594111000      1.655945000
O        4.404217000      5.060511000      7.524418000
O        4.244899000      1.033632000      7.111906000
O        7.712196000      2.965460000      6.703717000
O        1.935110000      4.649006000      1.258897000
O        5.678522000      6.161608000      0.546924000
O        4.533625000      2.079726000     -0.012768000
O        9.352202000      5.723416000      4.981901000
O        8.623501000      4.600622000      0.908035000
O        9.655944000      1.443619000      3.921074000
O        6.790406000     -0.223406000      5.301103000
O        3.674598000     -0.837434000      2.181501000
O        7.681128000      0.118304000      0.934226000
P        1.092695000      6.408326000      4.433486000
C        1.473018000      7.903585000      3.437857000
C        2.673705000      7.968850000      2.730016000
H        3.392251000      7.155246000      2.806239000
C        2.959646000      9.074601000      1.934416000
H        3.899000000      9.113214000      1.390775000
C        2.050354000     10.121008000      1.845403000
H        2.275594000     10.986307000      1.228485000
C        0.850394000     10.062847000      2.552315000
H        0.137445000     10.879664000      2.484787000
C        0.560906000      8.959954000      3.344112000
H       -0.381285000      8.921066000      3.883160000
C       -0.470128000      5.821576000      3.680534000
C       -0.734894000      6.058439000      2.327175000
H       -0.025856000      6.612961000      1.721473000
C       -1.910337000      5.587308000      1.753083000
H       -2.105788000      5.781735000      0.702366000
C       -2.831321000      4.878737000      2.519080000
H       -3.752399000      4.517561000      2.070482000
C       -2.561533000      4.624276000      3.860421000
H       -3.265428000      4.058205000      4.462882000
C       -1.383801000      5.082664000      4.439066000
H       -1.182911000      4.871555000      5.485135000
C        0.602219000      7.030206000      6.086998000
C       -0.652457000      7.590417000      6.351082000
H       -1.411373000      7.623494000      5.574772000
C       -0.945127000      8.078378000      7.619714000
H       -1.923504000      8.506785000      7.817827000
C        0.008188000      8.015437000      8.633826000
H       -0.225591000      8.397446000      9.623488000
C        1.253908000      7.450185000      8.379887000
H        1.999373000      7.381804000      9.166801000
C        1.546178000      6.952144000      7.114355000
H        2.507144000      6.480409000      6.927036000
P        6.425721000      7.955883000      4.927746000
C        6.895141000      7.967669000      6.698436000
C        6.913600000      9.155920000      7.438150000
H        6.615039000     10.091833000      6.973042000
C        7.301402000      9.138996000      8.772905000
H        7.312896000     10.064778000      9.341005000
C        7.667898000      7.940073000      9.380348000
H        7.966514000      7.929547000     10.424745000
C        7.640380000      6.755401000      8.651905000
H        7.910078000      5.813194000      9.119379000
C        7.252180000      6.767967000      7.317378000
H        7.214906000      5.836915000      6.760776000
C        7.916063000      8.486524000      4.008795000
C        8.975738000      9.161343000      4.617204000
H        8.941582000      9.386929000      5.679124000
C       10.090528000      9.521868000      3.867094000
H       10.917780000     10.035524000      4.348110000
C       10.153702000      9.213794000      2.511208000
H       11.030795000      9.487941000      1.932060000
C        9.099095000      8.539686000      1.901491000
H        9.147032000      8.282210000      0.847573000
C        7.986263000      8.170592000      2.648010000
H        7.175985000      7.619145000      2.176257000
C        5.277931000      9.374672000      4.815940000
C        4.051587000      9.265061000      5.479664000
H        3.804567000      8.347953000      6.009665000
C        3.151606000     10.320561000      5.466440000
H        2.200698000     10.221763000      5.982658000
C        3.462393000     11.490979000      4.777038000
H        2.753656000     12.313942000      4.757960000
C        4.674935000     11.599632000      4.104973000
H        4.918744000     12.509818000      3.564358000
C        5.585924000     10.545976000      4.123332000
H        6.536812000     10.639390000      3.606427000
P        1.008797000      1.023206000      4.353420000
C        0.032342000      1.962384000      5.591289000
C       -1.354219000      1.828876000      5.703270000
H       -1.903769000      1.234160000      4.978093000
C       -2.035244000      2.473758000      6.730420000
H       -3.112253000      2.358775000      6.817818000
C       -1.342494000      3.269621000      7.640609000
H       -1.877908000      3.777033000      8.438106000
C        0.035670000      3.424018000      7.518688000
H        0.580406000      4.059282000      8.211187000
C        0.722051000      2.770643000      6.500065000
H        1.798724000      2.892726000      6.403614000
C       -0.102126000      0.792835000      2.925359000
C       -0.617807000      1.936700000      2.302868000
H       -0.412990000      2.923965000      2.711236000
C       -1.384227000      1.813543000      1.152043000
H       -1.777446000      2.707464000      0.677944000
C       -1.630708000      0.556666000      0.603534000
H       -2.222012000      0.464972000     -0.302944000
C       -1.104584000     -0.578755000      1.209843000
H       -1.281688000     -1.559934000      0.779243000
C       -0.339202000     -0.465326000      2.366892000
H        0.080357000     -1.354768000      2.826940000
C        1.186610000     -0.625968000      5.132016000
C        2.463756000     -1.144725000      5.343213000
H        3.333333000     -0.574230000      5.031726000
C        2.626985000     -2.378929000      5.964900000
H        3.627451000     -2.767149000      6.129819000
C        1.514318000     -3.102030000      6.376865000
H        1.640510000     -4.064916000      6.863466000
C        0.234634000     -2.588324000      6.171401000
H       -0.636812000     -3.149116000      6.496623000
C        0.069280000     -1.354356000      5.557015000
H       -0.931915000     -0.960122000      5.407908000
134
compound 4-a (DMSO)
Au       3.031100000      4.954034000      4.367295000
Au       5.822509000      5.802017000      4.317216000
Au       3.037019000      2.096665000      3.921385000
Ru       5.209869000      3.191882000      5.281007000
Ru       4.891398000      3.848088000      2.452678000
H        7.294783000      1.720460000      3.241916000
Ru       7.620525000      3.416939000      3.645128000
Ru       5.652427000      1.134017000      2.994676000
C        4.848948000      4.449581000      6.601356000
C        4.545841000      1.911496000      6.461575000
C        7.089229000      2.931581000      5.777042000
C        3.193262000      3.997918000      1.687875000
C        5.434348000      5.298587000      1.416602000
C        5.380150000      2.430909000      1.196013000
C        8.439050000      5.067113000      4.129524000
C        7.893294000      3.776735000      1.774521000
C        9.234356000      2.516634000      4.018439000
C        5.959808000      0.162950000      4.632593000
C        4.043894000      0.220748000      2.477418000
C        6.662257000      0.028080000      1.851309000
O        4.653389000      5.126910000      7.527105000
O        4.157314000      1.176424000      7.270486000
O        7.783348000      2.701174000      6.709587000
O        2.205527000      4.093904000      1.085241000
O        5.717907000      6.165158000      0.697470000
O        5.481728000      2.191993000      0.039332000
O        9.160755000      5.933837000      4.376337000
O        8.256723000      3.958334000      0.696780000
O       10.216610000      1.956136000      4.223629000
O        6.227522000     -0.558920000      5.489242000
O        3.256785000     -0.483308000      2.005806000
O        7.282655000     -0.641818000      1.153547000
P        1.214808000      6.449734000      4.297299000
C        1.618289000      7.910702000      3.259419000
C        2.926914000      8.081318000      2.802189000
H        3.696413000      7.363400000      3.081149000
C        3.252216000      9.164878000      1.990348000
H        4.274295000      9.287113000      1.642898000
C        2.274055000     10.086170000      1.631598000
H        2.528014000     10.932047000      0.998740000
C        0.964614000      9.919370000      2.081392000
H        0.194529000     10.630533000      1.796260000
C        0.634198000      8.834510000      2.885075000
H       -0.397842000      8.699397000      3.193523000
C       -0.335414000      5.841432000      3.536070000
C       -0.472173000      5.863056000      2.141731000
H        0.329852000      6.248798000      1.519379000
C       -1.644637000      5.410351000      1.548656000
H       -1.745593000      5.442528000      0.467324000
C       -2.685951000      4.921849000      2.336484000
H       -3.603422000      4.572631000      1.871041000
C       -2.542108000      4.874309000      3.719810000
H       -3.343890000      4.484450000      4.340013000
C       -1.370718000      5.327503000      4.320923000
H       -1.272300000      5.285141000      5.401689000
C        0.714112000      7.065525000      5.948175000
C       -0.364151000      7.940514000      6.128559000
H       -0.969649000      8.258938000      5.285846000
C       -0.679329000      8.402984000      7.401274000
H       -1.516592000      9.082346000      7.533114000
C        0.074222000      7.998364000      8.503354000
H       -0.173941000      8.366041000      9.495105000
C        1.138993000      7.119540000      8.330609000
H        1.725409000      6.792194000      9.184579000
C        1.453067000      6.650735000      7.057671000
H        2.279968000      5.958020000      6.921586000
P        6.432725000      7.946915000      5.076417000
C        7.187227000      7.923075000      6.744371000
C        7.276471000      9.099072000      7.499346000
H        6.884521000     10.033167000      7.104972000
C        7.863983000      9.074678000      8.759648000
H        7.931731000      9.991184000      9.338739000
C        8.357475000      7.879071000      9.279449000
H        8.810491000      7.862309000     10.266795000
C        8.259594000      6.705212000      8.537238000
H        8.630394000      5.767837000      8.942073000
C        7.674608000      6.726329000      7.274607000
H        7.582827000      5.803713000      6.709243000
C        7.650419000      8.731365000      3.962737000
C        8.789777000      9.391928000      4.424787000
H        8.996636000      9.454497000      5.489073000
C        9.674240000      9.966592000      3.514699000
H       10.562958000     10.474435000      3.878542000
C        9.424102000      9.888979000      2.147061000
H       10.117827000     10.336919000      1.441105000
C        8.286835000      9.228508000      1.684093000
H        8.089416000      9.159145000      0.618056000
C        7.406989000      8.643896000      2.587572000
H        6.528700000      8.113654000      2.226399000
C        5.099462000      9.183504000      5.256968000
C        3.997303000      8.836720000      6.045002000
H        3.943385000      7.849522000      6.499640000
C        2.970942000      9.750696000      6.245946000
H        2.117893000      9.475545000      6.859330000
C        3.030207000     11.010066000      5.649825000
H        2.222477000     11.720906000      5.801195000
C        4.123192000     11.353504000      4.859830000
H        4.172387000     12.332744000      4.391864000
C        5.161244000     10.445033000      4.664066000
H        6.012652000     10.722196000      4.049411000
P        0.954649000      1.123873000      4.400270000
C       -0.072546000      2.100088000      5.556476000
C       -1.467318000      2.001686000      5.568314000
H       -1.983059000      1.416850000      4.811353000
C       -2.201353000      2.661185000      6.549080000
H       -3.284797000      2.581443000      6.553156000
C       -1.551754000      3.424091000      7.517452000
H       -2.128125000      3.936711000      8.282734000
C       -0.163574000      3.538663000      7.496815000
H        0.346332000      4.144760000      8.239370000
C        0.576131000      2.883831000      6.516756000
H        1.660052000      2.981063000      6.496959000
C       -0.072354000      0.852602000      2.917086000
C       -0.567479000      1.973288000      2.238329000
H       -0.394652000      2.973097000      2.631548000
C       -1.284290000      1.809680000      1.059283000
H       -1.672552000      2.682620000      0.543363000
C       -1.500889000      0.533417000      0.540437000
H       -2.058585000      0.409892000     -0.383634000
C       -0.998456000     -0.580294000      1.206827000
H       -1.161471000     -1.576803000      0.806249000
C       -0.284427000     -0.425055000      2.392796000
H        0.105324000     -1.300011000      2.904427000
C        1.084957000     -0.513602000      5.212809000
C        2.338193000     -1.102470000      5.385845000
H        3.229058000     -0.584703000      5.043293000
C        2.453753000     -2.343489000      6.006956000
H        3.435249000     -2.790320000      6.137161000
C        1.314910000     -3.001679000      6.460266000
H        1.402338000     -3.969183000      6.946665000
C        0.059584000     -2.416816000      6.293096000
H       -0.831435000     -2.927278000      6.647256000
C       -0.058105000     -1.177756000      5.674689000
H       -1.041850000     -0.733514000      5.551051000
134
compound 4-b (gas)
Au       5.919795000      6.682357000      6.783339000
Au       8.091817000      7.787649000      8.324901000
Au       4.129291000      8.743012000      5.834360000
Ru       4.299750000      8.683753000     10.629095000
H        3.886027000      8.838997000      8.858561000
Ru       5.881720000      6.572158000      9.637625000
Ru       5.631141000      9.269488000      8.177110000
Ru       3.430936000      7.197781000      8.142206000
C        3.453542000     10.370802000     10.875534000
C        2.806964000      7.709434000     11.280940000
C        5.255986000      8.649221000     12.264728000
C        4.996686000      5.694137000     11.040961000
C        7.350806000      6.913691000     10.770182000
C        6.536676000      4.972046000      8.825423000
C        6.223160000      9.879658000      9.929343000
C        4.766077000     10.875824000      7.756454000
C        7.032144000      9.803317000      7.043375000
C        1.730466000      8.029926000      8.045301000
C        2.915418000      5.690599000      9.158869000
C        3.160463000      6.269200000      6.520802000
O        2.973679000     11.402291000     11.039832000
O        1.897104000      7.206499000     11.773108000
O        5.821476000      8.648275000     13.264972000
O        4.583454000      5.109286000     11.945906000
O        8.187480000      7.048612000     11.558350000
O        6.918557000      3.915418000      8.545062000
O        6.952221000     10.519463000     10.587072000
O        4.284073000     11.897238000      7.515334000
O        7.781464000     10.325176000      6.320224000
O        0.674406000      8.492719000      8.020867000
O        2.466889000      4.734538000      9.623362000
O        2.773408000      5.662428000      5.610914000
P        6.902331000      5.536133000      4.989198000
P       10.417057000      7.976349000      8.427905000
P        3.449791000      9.762412000      3.856603000
C        8.241844000      4.373159000      5.460626000
C        9.414972000      4.919502000      5.990816000
H        9.517745000      5.997736000      6.082902000
C       10.455598000      4.090773000      6.387954000
H       11.364082000      4.528604000      6.790629000
C       10.329668000      2.707780000      6.279818000
H       11.140882000      2.060365000      6.600312000
C        9.162885000      2.160938000      5.758680000
H        9.057332000      1.083599000      5.668090000
C        8.122250000      2.987752000      5.343804000
H        7.220799000      2.547573000      4.929648000
C        7.702185000      6.596807000      3.730695000
C        8.673475000      6.087186000      2.860657000
H        9.001372000      5.055508000      2.958455000
C        9.221604000      6.900291000      1.876161000
H        9.971593000      6.497212000      1.201333000
C        8.814937000      8.228329000      1.760578000
H        9.245155000      8.864017000      0.990928000
C        7.867888000      8.745887000      2.638247000
H        7.561288000      9.784136000      2.565652000
C        7.311363000      7.932977000      3.621353000
H        6.574421000      8.339978000      4.312530000
C        5.747094000      4.466602000      4.050957000
C        5.743265000      4.390238000      2.656478000
H        6.405546000      5.022088000      2.072539000
C        4.888082000      3.501532000      2.010372000
H        4.893589000      3.445938000      0.925102000
C        4.032631000      2.688863000      2.748040000
H        3.366619000      1.996514000      2.240964000
C        4.025309000      2.771365000      4.137974000
H        3.349707000      2.152074000      4.720103000
C        4.873461000      3.659278000      4.787087000
H        4.858169000      3.731574000      5.872526000
C       10.943713000      9.581389000      9.120025000
C       12.015543000     10.308496000      8.596945000
H       12.564874000      9.929872000      7.739451000
C       12.371754000     11.524939000      9.171989000
H       13.203099000     12.090329000      8.760969000
C       11.662929000     12.017489000     10.263645000
H       11.939357000     12.970873000     10.704864000
C       10.592039000     11.294210000     10.783471000
H       10.023604000     11.679446000     11.624464000
C       10.229522000     10.080849000     10.213932000
H        9.382165000      9.529247000     10.611818000
C       11.161830000      6.719062000      9.524444000
C       12.304519000      6.987361000     10.282961000
H       12.759716000      7.973918000     10.249839000
C       12.847951000      5.995362000     11.092380000
H       13.731048000      6.210184000     11.687006000
C       12.256043000      4.736197000     11.149005000
H       12.677905000      3.966807000     11.789339000
C       11.113640000      4.469045000     10.399893000
H       10.637003000      3.494666000     10.452870000
C       10.561905000      5.458719000      9.595078000
H        9.656292000      5.255535000      9.028046000
C       11.310572000      7.829691000      6.840735000
C       12.504119000      7.115464000      6.715649000
H       12.944431000      6.634783000      7.585238000
C       13.124589000      7.011485000      5.473493000
H       14.048553000      6.447900000      5.380004000
C       12.561884000      7.621764000      4.357176000
H       13.044162000      7.532100000      3.387908000
C       11.375907000      8.341946000      4.481475000
H       10.922608000      8.809159000      3.612996000
C       10.746060000      8.441473000      5.715194000
H        9.807043000      8.982682000      5.803152000
C        4.740230000     10.713955000      2.974923000
C        5.590669000     11.518612000      3.741702000
H        5.496089000     11.529929000      4.824827000
C        6.556358000     12.301956000      3.122144000
H        7.211975000     12.921259000      3.726862000
C        6.689126000     12.279083000      1.734641000
H        7.446811000     12.889443000      1.251463000
C        5.857660000     11.465421000      0.971015000
H        5.965058000     11.436860000     -0.109494000
C        4.883473000     10.683115000      1.586362000
H        4.236554000     10.049478000      0.986540000
C        2.144087000     10.997658000      4.193063000
C        1.152974000     10.657081000      5.119489000
H        1.191794000      9.695781000      5.625492000
C        0.128292000     11.549875000      5.404181000
H       -0.631766000     11.278229000      6.130431000
C        0.090885000     12.791829000      4.774690000
H       -0.704146000     13.494540000      5.006625000
C        1.079051000     13.136854000      3.857936000
H        1.056165000     14.107624000      3.371321000
C        2.105770000     12.244183000      3.564404000
H        2.878981000     12.521663000      2.853532000
C        2.726938000      8.639104000      2.612190000
C        3.175648000      7.316477000      2.565432000
H        3.922385000      6.969200000      3.276456000
C        2.642752000      6.435261000      1.631524000
H        2.985799000      5.405623000      1.616174000
C        1.660513000      6.867552000      0.745296000
H        1.236482000      6.174058000      0.024562000
C        1.207297000      8.183468000      0.792828000
H        0.432826000      8.519222000      0.109319000
C        1.734901000      9.069302000      1.725458000
H        1.367222000     10.091003000      1.774148000
134
compound 4-b (DMSO)
Au       5.979625000      6.601020000      6.811329000
Au       8.033706000      7.620649000      8.564966000
Au       4.201125000      8.698034000      5.833223000
Ru       4.053921000      8.429091000     10.626532000
H        3.781089000      8.654895000      8.821440000
Ru       5.750572000      6.371820000      9.683233000
Ru       5.554056000      9.114009000      8.307779000
Ru       3.403443000      7.013009000      8.034070000
C        3.149229000     10.081750000     10.881269000
C        2.534399000      7.363194000     11.037232000
C        4.847684000      8.310132000     12.335477000
C        4.806818000      5.440705000     11.006393000
C        7.159945000      6.738295000     10.882621000
C        6.470169000      4.805538000      8.870748000
C        5.984838000      9.623318000     10.143134000
C        4.721506000     10.733556000      7.903488000
C        7.047392000      9.706467000      7.331789000
C        1.652232000      7.713451000      7.931678000
C        2.990710000      5.384561000      8.883437000
C        3.265772000      6.266161000      6.304335000
O        2.629322000     11.093356000     11.057924000
O        1.605454000      6.794300000     11.416226000
O        5.327373000      8.253150000     13.381157000
O        4.351913000      4.821715000     11.873175000
O        7.931693000      6.869950000     11.738583000
O        6.865819000      3.754223000      8.589149000
O        6.688804000     10.234346000     10.863736000
O        4.232966000     11.761956000      7.700563000
O        7.855060000     10.258869000      6.701012000
O        0.561219000      8.089547000      7.909598000
O        2.585004000      4.358117000      9.236343000
O        2.946570000      5.724070000      5.327815000
P        6.921473000      5.425791000      5.004536000
P       10.348050000      7.970892000      8.471938000
P        3.643898000      9.904695000      3.915163000
C        8.320069000      4.305530000      5.398418000
C        9.202616000      4.662418000      6.419803000
H        9.018765000      5.563613000      7.001068000
C       10.304710000      3.863801000      6.706967000
H       10.986087000      4.151682000      7.502771000
C       10.527597000      2.695791000      5.982068000
H       11.385649000      2.069044000      6.208875000
C        9.641829000      2.326263000      4.971580000
H        9.805584000      1.411440000      4.409039000
C        8.540587000      3.124953000      4.679016000
H        7.850287000      2.822367000      3.896285000
C        7.542674000      6.463192000      3.629911000
C        8.226638000      5.897924000      2.546844000
H        8.403010000      4.826407000      2.506149000
C        8.683436000      6.706536000      1.512187000
H        9.208491000      6.260350000      0.672375000
C        8.477090000      8.085163000      1.558382000
H        8.843003000      8.717042000      0.753594000
C        7.811349000      8.652655000      2.640762000
H        7.658783000      9.726382000      2.686924000
C        7.341645000      7.844814000      3.673619000
H        6.817128000      8.288982000      4.518411000
C        5.696195000      4.287317000      4.261860000
C        5.262989000      4.383584000      2.939848000
H        5.673277000      5.144413000      2.282275000
C        4.303954000      3.494629000      2.455014000
H        3.973466000      3.572584000      1.423019000
C        3.777704000      2.509003000      3.283547000
H        3.032963000      1.816513000      2.901440000
C        4.207670000      2.412984000      4.607407000
H        3.797467000      1.648233000      5.261011000
C        5.155854000      3.300873000      5.097281000
H        5.478756000      3.229349000      6.133927000
C       10.772528000      9.721677000      8.763523000
C       11.768931000     10.378533000      8.037718000
H       12.323818000      9.851822000      7.266115000
C       12.052279000     11.715960000      8.305553000
H       12.826762000     12.224294000      7.738258000
C       11.347107000     12.398023000      9.293713000
H       11.569191000     13.441791000      9.497414000
C       10.351170000     11.743110000     10.017514000
H        9.793745000     12.273539000     10.784428000
C       10.059053000     10.410732000      9.750763000
H        9.268749000      9.906069000     10.302420000
C       11.259230000      7.022297000      9.737134000
C       12.411627000      7.525193000     10.347883000
H       12.775555000      8.518224000     10.097637000
C       13.095956000      6.749668000     11.279733000
H       13.989679000      7.144067000     11.754769000
C       12.637534000      5.473969000     11.601455000
H       13.173558000      4.872382000     12.330185000
C       11.486853000      4.972423000     10.995734000
H       11.121323000      3.981871000     11.251107000
C       10.793740000      5.746188000     10.071136000
H        9.884299000      5.363723000      9.611348000
C       11.121895000      7.532131000      6.879365000
C       12.345770000      6.863303000      6.807032000
H       12.879716000      6.595709000      7.714486000
C       12.879808000      6.527762000      5.565160000
H       13.828995000      6.001937000      5.513429000
C       12.199143000      6.860410000      4.396923000
H       12.615808000      6.593109000      3.429689000
C       10.979390000      7.531773000      4.468200000
H       10.440535000      7.786558000      3.560487000
C       10.436503000      7.860126000      5.704330000
H        9.471981000      8.359993000      5.756896000
C        5.004418000     10.878471000      3.180989000
C        5.900774000     11.513252000      4.047164000
H        5.795497000     11.390039000      5.121778000
C        6.929426000     12.296156000      3.535377000
H        7.623268000     12.784600000      4.213741000
C        7.075240000     12.442032000      2.156238000
H        7.884330000     13.046930000      1.756582000
C        6.188563000     11.805000000      1.291687000
H        6.302048000     11.912762000      0.216763000
C        5.152420000     11.024553000      1.799420000
H        4.463988000     10.532016000      1.118502000
C        2.352209000     11.133910000      4.315783000
C        1.331251000     10.753270000      5.194484000
H        1.334514000      9.755771000      5.628467000
C        0.318517000     11.649373000      5.516942000
H       -0.470479000     11.347291000      6.199786000
C        0.324997000     12.933692000      4.974508000
H       -0.461587000     13.636876000      5.233500000
C        1.343483000     13.317204000      4.105532000
H        1.352166000     14.317952000      3.683143000
C        2.356631000     12.421285000      3.772879000
H        3.147596000     12.727367000      3.093882000
C        2.973457000      8.918446000      2.534052000
C        3.629426000      7.729234000      2.195889000
H        4.483928000      7.393856000      2.780899000
C        3.189008000      6.979513000      1.111336000
H        3.705631000      6.063612000      0.841179000
C        2.081386000      7.397208000      0.374788000
H        1.734660000      6.804712000     -0.467216000
C        1.416530000      8.570087000      0.722079000
H        0.550206000      8.896230000      0.153657000
C        1.862408000      9.335795000      1.796685000
H        1.345975000     10.255879000      2.056016000
134
compound 4-c (gas)
Au       6.140011000     14.862542000      6.670909000
Au       8.163093000     13.903725000      8.406606000
Au       4.289943000     12.887764000      5.853849000
Ru       4.174570000     13.243008000     10.579566000
Ru       5.690212000     12.512760000      8.272131000
Ru       5.891794000     15.242242000      9.575848000
Ru       3.420197000     14.440530000      8.135812000
H        4.718788000     15.709165000      8.234916000
C        3.321506000     11.564312000     10.710484000
C        2.790804000     14.124967000     11.495432000
C        5.203830000     12.982912000     12.137740000
C        4.533930000     11.045867000      8.028308000
C        6.911565000     11.857098000      6.969021000
C        6.492706000     11.772362000      9.816967000
C        6.855510000     16.762470000      8.934276000
C        7.194660000     14.770474000     10.862757000
C        4.852402000     16.152683000     10.850449000
C        2.327218000     15.679373000      9.020865000
C        2.199129000     13.014378000      8.368166000
C        2.802020000     15.083562000      6.443310000
O        2.819629000     10.538420000     10.857678000
O        1.926041000     14.601446000     12.089162000
O        5.765164000     12.822454000     13.130900000
O        3.914480000     10.082977000      7.879823000
O        7.618648000     11.269660000      6.257433000
O        7.079166000     11.174931000     10.618853000
O        7.403864000     17.755048000      8.710681000
O        7.976816000     14.566488000     11.687399000
O        4.312470000     16.813174000     11.626251000
O        1.637074000     16.468275000      9.497042000
O        1.354075000     12.227212000      8.425299000
O        2.209390000     15.518395000      5.546714000
P        7.010213000     16.082304000      4.912275000
P       10.474390000     13.746330000      8.513602000
P        3.509041000     11.978555000      3.864312000
C        5.801945000     17.137585000      4.022176000
C        4.659906000     17.550334000      4.711191000
H        4.478840000     17.179360000      5.716888000
C        3.757479000     18.424562000      4.113716000
H        2.866918000     18.728505000      4.655203000
C        3.993982000     18.895225000      2.826484000
H        3.289972000     19.577879000      2.359041000
C        5.128285000     18.480097000      2.131269000
H        5.310995000     18.838775000      1.122083000
C        6.028754000     17.600552000      2.722362000
H        6.905513000     17.274702000      2.170369000
C        7.813226000     15.060604000      3.621997000
C        8.816843000     15.571781000      2.791273000
H        9.190531000     16.580292000      2.947656000
C        9.351593000     14.783496000      1.778519000
H       10.129568000     15.187937000      1.137038000
C        8.896628000     13.479994000      1.592631000
H        9.315673000     12.865581000      0.800163000
C        7.917128000     12.958219000      2.432554000
H        7.572420000     11.936490000      2.307707000
C        7.379137000     13.743780000      3.446621000
H        6.625946000     13.328322000      4.114913000
C        8.307164000     17.273445000      5.412394000
C        9.542811000     16.772432000      5.836574000
H        9.737828000     15.703800000      5.802222000
C       10.524943000     17.639369000      6.296694000
H       11.481218000     17.239126000      6.620001000
C       10.278700000     19.009304000      6.356944000
H       11.045202000     19.683919000      6.727437000
C        9.048912000     19.508767000      5.943495000
H        8.848666000     20.575143000      5.991032000
C        8.064265000     18.646935000      5.469082000
H        7.106505000     19.047220000      5.150478000
C       11.045954000     12.186321000      9.270003000
C       10.399743000     11.755080000     10.433382000
H        9.574183000     12.330338000     10.844712000
C       10.803970000     10.582177000     11.057084000
H       10.290587000     10.249705000     11.954110000
C       11.847071000      9.829905000     10.521615000
H       12.155266000      8.907694000     11.005732000
C       12.486708000     10.253531000      9.360806000
H       13.296148000      9.665403000      8.938131000
C       12.089938000     11.430482000      8.732319000
H       12.587112000     11.756292000      7.822888000
C       11.259801000     15.063224000      9.506674000
C       12.428722000     14.839574000     10.239614000
H       12.882900000     13.852234000     10.252079000
C       13.000313000     15.879638000     10.965247000
H       13.904105000     15.701044000     11.540411000
C       12.410977000     17.141501000     10.963534000
H       12.855808000     17.948322000     11.538979000
C       11.243432000     17.364382000     10.238749000
H       10.769148000     18.341473000     10.244454000
C       10.664060000     16.327292000      9.517405000
H        9.744759000     16.497405000      8.963823000
C       11.286996000     13.815850000      6.877724000
C       12.467079000     14.528796000      6.655225000
H       12.954872000     15.042921000      7.479162000
C       13.008969000     14.593159000      5.373972000
H       13.921021000     15.158312000      5.204305000
C       12.381300000     13.944183000      4.315477000
H       12.799368000     14.006329000      3.314746000
C       11.211334000     13.221157000      4.537382000
H       10.707632000     12.725050000      3.713662000
C       10.660258000     13.160810000      5.810738000
H        9.729816000     12.621844000      5.973149000
C        2.141911000     10.805926000      4.171740000
C        2.013221000      9.601664000      3.475694000
H        2.746389000      9.324417000      2.723375000
C        0.948997000      8.750108000      3.756768000
H        0.855797000      7.811561000      3.218158000
C        0.014896000      9.093347000      4.729565000
H       -0.807495000      8.420263000      4.953948000
C        0.142832000     10.292566000      5.425992000
H       -0.570787000     10.558784000      6.199598000
C        1.203384000     11.145542000      5.150955000
H        1.313597000     12.071523000      5.709067000
C        4.738001000     10.998551000      2.924808000
C        5.609846000     10.177696000      3.647624000
H        5.573261000     10.174270000      4.734229000
C        6.527731000      9.375876000      2.980033000
H        7.201905000      8.744090000      3.550604000
C        6.589175000      9.395365000      1.587791000
H        7.309457000      8.770737000      1.066939000
C        5.734214000     10.223603000      0.866201000
H        5.785824000     10.248774000     -0.218510000
C        4.809074000     11.025184000      1.530097000
H        4.145076000     11.672499000      0.964093000
C        2.853789000     13.185685000      2.663197000
C        3.505176000     14.416244000      2.543541000
H        4.349540000     14.649288000      3.188554000
C        3.058148000     15.352284000      1.619573000
H        3.565962000     16.308077000      1.539673000
C        1.951677000     15.071298000      0.822397000
H        1.595731000     15.809327000      0.109129000
C        1.291660000     13.852436000      0.949249000
H        0.421135000     13.636481000      0.336676000
C        1.739941000     12.907814000      1.866914000
H        1.219440000     11.959625000      1.971401000
134
compound 4-c (DMSO)
Au       6.228395000     14.805156000      6.648637000
Au       8.186673000     13.865802000      8.471451000
Au       4.292104000     12.887810000      5.839101000
Ru       4.253615000     13.192443000     10.613590000
Ru       5.704609000     12.482879000      8.257096000
Ru       5.852692000     15.239734000      9.531814000
Ru       3.374196000     14.320094000      8.183557000
H        4.636795000     15.606725000      8.215042000
C        3.438344000     11.500735000     10.738500000
C        2.884132000     14.048660000     11.563619000
C        5.363219000     12.966451000     12.117522000
C        4.554184000     11.023475000      7.990332000
C        6.917048000     11.860535000      6.929628000
C        6.536495000     11.718292000      9.771603000
C        6.711735000     16.783935000      8.802266000
C        7.211310000     14.885753000     10.801641000
C        4.816812000     16.145129000     10.800098000
C        2.254217000     15.509341000      9.088420000
C        2.184242000     12.865318000      8.378199000
C        2.761354000     14.963545000      6.485750000
O        2.956326000     10.459860000     10.878714000
O        2.030075000     14.508425000     12.193090000
O        5.975858000     12.818588000     13.086445000
O        3.933672000     10.058264000      7.835931000
O        7.634827000     11.293245000      6.214684000
O        7.125666000     11.085499000     10.548043000
O        7.178130000     17.807608000      8.537906000
O        7.997836000     14.774837000     11.642060000
O        4.263007000     16.806688000     11.570007000
O        1.535853000     16.265872000      9.583512000
O        1.374071000     12.043622000      8.455314000
O        2.165307000     15.417724000      5.600404000
P        7.016989000     16.066292000      4.870893000
P       10.507863000     13.740264000      8.578914000
P        3.501388000     12.007046000      3.831528000
C        5.764060000     17.108726000      4.041285000
C        4.667121000     17.544232000      4.789195000
H        4.538259000     17.197020000      5.812148000
C        3.744097000     18.422233000      4.228486000
H        2.891836000     18.754321000      4.814533000
C        3.914082000     18.871014000      2.921280000
H        3.193415000     19.555950000      2.483264000
C        5.005332000     18.435353000      2.171759000
H        5.136622000     18.777939000      1.149089000
C        5.927815000     17.553196000      2.725589000
H        6.773413000     17.216988000      2.132022000
C        7.807037000     15.056949000      3.567031000
C        8.810513000     15.577899000      2.742101000
H        9.164263000     16.595446000      2.886496000
C        9.365563000     14.789099000      1.739248000
H       10.145631000     15.198781000      1.103792000
C        8.929226000     13.478270000      1.556934000
H        9.369322000     12.862428000      0.777278000
C        7.940096000     12.952210000      2.384838000
H        7.607010000     11.926274000      2.256872000
C        7.382704000     13.736159000      3.389948000
H        6.619122000     13.319062000      4.045273000
C        8.310482000     17.265437000      5.363359000
C        9.486650000     16.766627000      5.934807000
H        9.622712000     15.694010000      6.050257000
C       10.482390000     17.639055000      6.356116000
H       11.393576000     17.242643000      6.794785000
C       10.307732000     19.016700000      6.227085000
H       11.084692000     19.697391000      6.563661000
C        9.135191000     19.515559000      5.667937000
H        8.992162000     20.587531000      5.564815000
C        8.137225000     18.644963000      5.233680000
H        7.228265000     19.046951000      4.796637000
C       11.094193000     12.178471000      9.321967000
C       10.491685000     11.757012000     10.513085000
H        9.687278000     12.343331000     10.951807000
C       10.916082000     10.586632000     11.130305000
H       10.445200000     10.264129000     12.054622000
C       11.934505000      9.824610000     10.557943000
H       12.260705000      8.906152000     11.037859000
C       12.529110000     10.238416000      9.369043000
H       13.321673000      9.646507000      8.920118000
C       12.113792000     11.415089000      8.749227000
H       12.585036000     11.735696000      7.824382000
C       11.261185000     15.057740000      9.593171000
C       12.455224000     14.854446000     10.292103000
H       12.951321000     13.887937000     10.259813000
C       13.009952000     15.894649000     11.031992000
H       13.936525000     15.733323000     11.575421000
C       12.379115000     17.136469000     11.077550000
H       12.813743000     17.944706000     11.659096000
C       11.187180000     17.339502000     10.384989000
H       10.687851000     18.303576000     10.424046000
C       10.625103000     16.301537000      9.649500000
H        9.688885000     16.453810000      9.117975000
C       11.307153000     13.838512000      6.940126000
C       12.480850000     14.564117000      6.724360000
H       12.965968000     15.081388000      7.547441000
C       13.024992000     14.637819000      5.443853000
H       13.932173000     15.212268000      5.279445000
C       12.406732000     13.985735000      4.380501000
H       12.828877000     14.053037000      3.381616000
C       11.241245000     13.251594000      4.596375000
H       10.748560000     12.749913000      3.768672000
C       10.687448000     13.183416000      5.868797000
H        9.762941000     12.633934000      6.028542000
C        2.097762000     10.881009000      4.153634000
C        1.988248000      9.628464000      3.545386000
H        2.754017000      9.284033000      2.856166000
C        0.890895000      8.816434000      3.823581000
H        0.811556000      7.841824000      3.350441000
C       -0.098747000      9.250721000      4.701263000
H       -0.951787000      8.613412000      4.916697000
C        0.007829000     10.502232000      5.306993000
H       -0.759520000     10.843933000      5.995770000
C        1.104237000     11.313209000      5.039853000
H        1.191218000     12.285173000      5.520522000
C        4.712984000     10.997294000      2.908928000
C        5.574828000     10.173411000      3.640818000
H        5.534765000     10.178279000      4.727748000
C        6.482121000      9.352848000      2.979960000
H        7.148823000      8.715191000      3.553503000
C        6.542384000      9.358776000      1.586780000
H        7.257494000      8.723689000      1.071387000
C        5.692246000     10.185679000      0.856764000
H        5.740899000     10.196612000     -0.228397000
C        4.775718000     11.003915000      1.513189000
H        4.113045000     11.644025000      0.937497000
C        2.869684000     13.221164000      2.624332000
C        3.610004000     14.388298000      2.407959000
H        4.518029000     14.571430000      2.978938000
C        3.182918000     15.315742000      1.464625000
H        3.763874000     16.217452000      1.299142000
C        2.007844000     15.094852000      0.747606000
H        1.672223000     15.826529000      0.017971000
C        1.263288000     13.939656000      0.970460000
H        0.346392000     13.764731000      0.414850000
C        1.692936000     12.999814000      1.903970000
H        1.112554000     12.096361000      2.068414000
134
compound 4-cage H
Au       5.576429000      4.488117000      4.214411000
Au       2.747821000      5.294035000      4.187573000
Au       2.769518000      8.196975000      4.644702000
Ru       4.610498000      6.392349000      6.081283000
H        5.545797000      7.423085000      4.762974000
Ru       7.287430000      6.915004000      4.633895000
Ru       5.380116000      9.108336000      5.402911000
Ru       4.774307000      6.986373000      3.059646000
C        2.977992000      6.091639000      6.919919000
C        5.377764000      5.026680000      7.093871000
C        5.035614000      7.905403000      7.288176000
C        8.394124000      5.469630000      4.102528000
C        8.492380000      8.306475000      4.194805000
C        7.783166000      6.723876000      6.476844000
C        4.050244000     10.282295000      6.082227000
C        5.708210000     10.098704000      3.788717000
C        6.851279000      9.831510000      6.351947000
C        6.659390000      7.074892000      2.454274000
C        4.163375000      8.343424000      1.928464000
C        4.229903000      5.731592000      1.813512000
O        2.013615000      5.897577000      7.535339000
O        5.783169000      4.189334000      7.784675000
O        5.083936000      8.212291000      8.419218000
O        9.169211000      4.682995000      3.771348000
O        9.275565000      9.114894000      3.959730000
O        8.221561000      6.646087000      7.536638000
O        3.353910000     11.054806000      6.582432000
O        5.976000000     10.802350000      2.920708000
O        7.709644000     10.327326000      6.933430000
O        7.312212000      7.086654000      1.476487000
O        3.753297000      9.112987000      1.169897000
O        3.933855000      5.014271000      0.946663000
P        6.255934000      2.359986000      3.516584000
C        6.673329000      2.320450000      1.736462000
C        7.130903000      3.490947000      1.126956000
H        7.203077000      4.410360000      1.699501000
C        7.479964000      3.489005000     -0.218124000
H        7.826498000      4.408797000     -0.679511000
C        7.368863000      2.319781000     -0.964315000
H        7.635530000      2.319601000     -2.017363000
C        6.905732000      1.151541000     -0.363690000
H        6.811608000      0.239229000     -0.945722000
C        6.556018000      1.148329000      0.982136000
H        6.184150000      0.237646000      1.444418000
C        7.741626000      1.760171000      4.394006000
C        8.765441000      1.067776000      3.745525000
H        8.704467000      0.877784000      2.677785000
C        9.875898000      0.638999000      4.465999000
H       10.675825000      0.110768000      3.955478000
C        9.968038000      0.894943000      5.830773000
H       10.840751000      0.565785000      6.387456000
C        8.948486000      1.587154000      6.479203000
H        9.020747000      1.803369000      7.540991000
C        7.841494000      2.026053000      5.763198000
H        7.060129000      2.591116000      6.265673000
C        5.029867000      1.015988000      3.693314000
C        5.298899000     -0.175323000      4.368078000
H        6.272073000     -0.336075000      4.823327000
C        4.315539000     -1.157936000      4.454609000
H        4.526883000     -2.082430000      4.984491000
C        3.069935000     -0.959535000      3.868341000
H        2.304115000     -1.725922000      3.944899000
C        2.800097000      0.228934000      3.193175000
H        1.824813000      0.400033000      2.745489000
C        3.773409000      1.214579000      3.113134000
H        3.562370000      2.150416000      2.601072000
P        0.876231000      3.891036000      4.411117000
C        1.278861000      2.434873000      5.453209000
C        2.544323000      2.348474000      6.036142000
H        3.277509000      3.130645000      5.850337000
C        2.873483000      1.261543000      6.840050000
H        3.862983000      1.204775000      7.283854000
C        1.942196000      0.254717000      7.062836000
H        2.200324000     -0.596542000      7.686440000
C        0.677521000      0.334760000      6.482680000
H       -0.052828000     -0.450335000      6.656866000
C        0.345002000      1.419575000      5.681848000
H       -0.646169000      1.475693000      5.241518000
C       -0.596341000      4.607857000      5.224048000
C       -0.796422000      4.458285000      6.599946000
H       -0.095116000      3.879806000      7.193101000
C       -1.896926000      5.048951000      7.211339000
H       -2.045783000      4.922944000      8.279959000
C       -2.800854000      5.795047000      6.461496000
H       -3.657600000      6.258176000      6.942223000
C       -2.593666000      5.961423000      5.095403000
H       -3.284853000      6.555708000      4.504925000
C       -1.494640000      5.377985000      4.477285000
H       -1.342693000      5.514466000      3.410389000
C        0.229571000      3.202886000      2.837973000
C        1.071532000      3.207109000      1.723741000
H        2.051757000      3.670919000      1.790913000
C        0.652510000      2.650894000      0.519311000
H        1.322135000      2.660850000     -0.335952000
C       -0.621557000      2.102748000      0.412823000
H       -0.953979000      1.673560000     -0.528110000
C       -1.477235000      2.119050000      1.512462000
H       -2.479051000      1.707527000      1.428987000
C       -1.056769000      2.664900000      2.719948000
H       -1.741769000      2.694309000      3.562600000
P        0.704100000      9.110194000      4.012066000
C       -0.198998000      8.120196000      2.762091000
C        0.518686000      7.219931000      1.970950000
H        1.587594000      7.096018000      2.129677000
C       -0.133332000      6.474692000      0.992597000
H        0.431833000      5.773729000      0.386265000
C       -1.504665000      6.617209000      0.806206000
H       -2.014158000      6.025604000      0.050910000
C       -2.223347000      7.517454000      1.591377000
H       -3.293958000      7.632300000      1.446423000
C       -1.574308000      8.269973000      2.563990000
H       -2.141648000      8.960597000      3.181658000
C        0.903138000     10.746079000      3.220164000
C        0.803352000     10.903896000      1.836616000
H        0.533611000     10.060847000      1.207913000
C        1.065035000     12.142148000      1.257749000
H        0.992703000     12.254771000      0.180112000
C        1.424164000     13.225605000      2.051217000
H        1.632080000     14.189279000      1.595597000
C        1.525509000     13.070371000      3.432302000
H        1.811523000     13.910886000      4.057755000
C        1.273621000     11.836519000      4.016725000
H        1.366952000     11.719965000      5.092675000
C       -0.468686000      9.379803000      5.385608000
C       -1.427953000     10.398025000      5.361102000
H       -1.477806000     11.078815000      4.515348000
C       -2.299063000     10.556058000      6.433118000
H       -3.037747000     11.352171000      6.413738000
C       -2.214074000      9.707388000      7.534570000
H       -2.886957000      9.843117000      8.376610000
C       -1.258376000      8.696846000      7.562457000
H       -1.179918000      8.036700000      8.420825000
C       -0.386328000      8.531474000      6.492650000
H        0.365882000      7.746572000      6.520283000
134
HFe4(CO)12(AuPPh3)3-cage H
Au       5.602537000      4.525445000      4.223186000
Au       2.806867000      5.347844000      4.161293000
Au       2.825971000      8.211338000      4.514945000
Fe       4.657521000      6.423494000      5.949723000
H        5.470193000      7.340910000      4.730183000
Fe       7.091129000      6.905174000      4.618236000
Fe       5.320897000      8.902166000      5.324802000
Fe       4.824566000      6.971256000      3.159349000
C        3.090603000      6.115254000      6.668593000
C        5.349633000      5.092580000      6.845821000
C        4.963016000      7.716458000      7.173947000
C        8.137157000      5.573306000      4.095607000
C        8.204423000      8.202927000      4.174504000
C        7.627470000      6.752391000      6.308067000
C        4.048106000      9.972300000      5.957768000
C        5.687208000      9.883948000      3.880054000
C        6.637589000      9.592510000      6.279901000
C        6.481526000      7.077313000      2.453839000
C        4.140112000      8.205214000      2.117494000
C        4.292344000      5.736576000      2.045930000
O        2.148260000      5.922268000      7.323595000
O        5.719744000      4.262299000      7.569748000
O        4.996190000      8.084682000      8.283781000
O        8.953394000      4.824409000      3.764271000
O        8.990003000      9.002594000      3.912855000
O        8.103820000      6.678981000      7.354011000
O        3.382110000     10.767277000      6.473319000
O        5.970720000     10.611330000      3.034629000
O        7.457347000     10.112505000      6.897316000
O        7.196686000      7.116853000      1.526105000
O        3.725467000      8.934165000      1.318643000
O        4.021761000      5.041354000      1.147543000
P        6.262316000      2.396369000      3.520411000
C        6.667626000      2.332069000      1.737770000
C        7.116902000      3.491402000      1.101905000
H        7.190132000      4.423093000      1.653493000
C        7.459363000      3.462026000     -0.244737000
H        7.800590000      4.372841000     -0.727249000
C        7.350451000      2.277087000     -0.965740000
H        7.612872000      2.255938000     -2.019652000
C        6.895354000      1.119714000     -0.338580000
H        6.802989000      0.194741000     -0.900543000
C        6.552221000      1.143690000      1.008591000
H        6.186837000      0.241114000      1.491456000
C        7.749591000      1.796196000      4.395236000
C        8.769451000      1.101132000      3.743402000
H        8.707230000      0.915049000      2.675182000
C        9.877802000      0.663292000      4.461733000
H       10.674518000      0.132776000      3.948580000
C        9.971725000      0.912978000      5.827450000
H       10.842671000      0.576591000      6.382588000
C        8.956471000      1.608709000      6.478664000
H        9.030779000      1.821110000      7.541042000
C        7.851330000      2.056654000      5.765311000
H        7.073475000      2.623164000      6.271148000
C        5.029977000      1.060947000      3.717441000
C        5.289995000     -0.115112000      4.421500000
H        6.259235000     -0.268622000      4.887392000
C        4.302493000     -1.092008000      4.523644000
H        4.506791000     -2.004715000      5.076214000
C        3.061715000     -0.902853000      3.924406000
H        2.292524000     -1.664493000      4.013468000
C        2.801572000      0.269929000      3.218663000
H        1.830729000      0.433235000      2.758457000
C        3.779266000      1.249660000      3.122022000
H        3.576801000      2.171466000      2.582127000
P        0.933204000      3.945083000      4.407039000
C        1.333427000      2.505510000      5.472521000
C        2.600913000      2.419205000      6.050033000
H        3.342531000      3.186925000      5.841096000
C        2.922644000      1.349853000      6.879995000
H        3.913492000      1.295318000      7.320785000
C        1.981590000      0.359564000      7.133393000
H        2.233142000     -0.477537000      7.778482000
C        0.714914000      0.438676000      6.557613000
H       -0.023352000     -0.333158000      6.755928000
C        0.389532000      1.506948000      5.732114000
H       -0.604597000      1.563941000      5.298926000
C       -0.541570000      4.667522000      5.213150000
C       -0.731168000      4.540088000      6.593141000
H       -0.015973000      3.986081000      7.192778000
C       -1.840409000      5.118756000      7.199330000
H       -1.981731000      5.008682000      8.270715000
C       -2.762245000      5.834305000      6.441319000
H       -3.625228000      6.289306000      6.918610000
C       -2.564912000      5.980544000      5.071926000
H       -3.270349000      6.550500000      4.474481000
C       -1.458361000      5.406172000      4.457828000
H       -1.317023000      5.523636000      3.387379000
C        0.289898000      3.238883000      2.840477000
C        1.125064000      3.247544000      1.721282000
H        2.098734000      3.726296000      1.777578000
C        0.707296000      2.674069000      0.524344000
H        1.371652000      2.686607000     -0.334981000
C       -0.558333000      2.104770000      0.430167000
H       -0.889343000      1.662080000     -0.504980000
C       -1.407535000      2.116851000      1.534839000
H       -2.403197000      1.688919000      1.461143000
C       -0.988380000      2.679302000      2.735043000
H       -1.669023000      2.704755000      3.581203000
P        0.730028000      9.092880000      3.973749000
C       -0.199270000      8.118944000      2.729442000
C        0.491211000      7.207026000      1.928102000
H        1.558666000      7.061752000      2.072499000
C       -0.186490000      6.473840000      0.958002000
H        0.358051000      5.763039000      0.344366000
C       -1.557073000      6.641009000      0.789156000
H       -2.086666000      6.059349000      0.040011000
C       -2.249326000      7.553345000      1.584038000
H       -3.319451000      7.687684000      1.453123000
C       -1.574305000      8.293010000      2.548468000
H       -2.121939000      8.992277000      3.173973000
C        0.893096000     10.746859000      3.212519000
C        0.774417000     10.927293000      1.833167000
H        0.511796000     10.090730000      1.192788000
C        1.007151000     12.180142000      1.273945000
H        0.918934000     12.311403000      0.199605000
C        1.357372000     13.254995000      2.083106000
H        1.542509000     14.230453000      1.642981000
C        1.480165000     13.076194000      3.459509000
H        1.761732000     13.909663000      4.096210000
C        1.256688000     11.828031000      4.024825000
H        1.368451000     11.692671000      5.096901000
C       -0.400695000      9.327924000      5.387968000
C       -1.381125000     10.326400000      5.401204000
H       -1.473739000     11.009988000      4.561386000
C       -2.214984000     10.464974000      6.504841000
H       -2.969580000     11.246194000      6.514520000
C       -2.070411000      9.617827000      7.601325000
H       -2.713390000      9.739407000      8.468536000
C       -1.093161000      8.628099000      7.591756000
H       -0.967840000      7.970104000      8.446129000
C       -0.259343000      8.480590000      6.489300000
H        0.509041000      7.711748000      6.489638000
134
HFe4(CO)12(AuPPh3)3-surface H
Au       5.925318000      6.712148000      6.795267000
Au       8.036320000      7.887043000      8.306993000
Au       4.180196000      8.830611000      5.893307000
Fe       4.287831000      8.647855000     10.351421000
H        4.077739000      8.741660000      8.684129000
Fe       5.847664000      6.730660000      9.544327000
Fe       5.629823000      9.225548000      8.153736000
Fe       3.594641000      7.259238000      8.073276000
C        3.473129000     10.216634000     10.487686000
C        2.871095000      7.768915000     10.940885000
C        5.124058000      8.722066000     11.908646000
C        5.056559000      6.024347000     10.938466000
C        7.253754000      7.041053000     10.570523000
C        6.403011000      5.179644000      8.876243000
C        6.273910000      9.830734000      9.701821000
C        4.817603000     10.734080000      7.761181000
C        6.896416000      9.687750000      7.006956000
C        1.975989000      7.958792000      8.125664000
C        3.294056000      5.744308000      8.920077000
C        3.268353000      6.475095000      6.519107000
O        2.945920000     11.232539000     10.608391000
O        1.941308000      7.276279000     11.410020000
O        5.624363000      8.786482000     12.942964000
O        4.685631000      5.469277000     11.882254000
O        8.071604000      7.139730000     11.388561000
O        6.757471000      4.097075000      8.653205000
O        6.933908000     10.446619000     10.442721000
O        4.368439000     11.776838000      7.542972000
O        7.593306000     10.221228000      6.236059000
O        0.901412000      8.381561000      8.148839000
O        2.935165000      4.718959000      9.318176000
O        2.823654000      5.885600000      5.618773000
P        6.938182000      5.552554000      5.027955000
P       10.362571000      7.991177000      8.429935000
P        3.451959000      9.796737000      3.909921000
C        8.287856000      4.415138000      5.528932000
C        9.531358000      4.964428000      5.858986000
H        9.696578000      6.034028000      5.763717000
C       10.564657000      4.143506000      6.291976000
H       11.526642000      4.582567000      6.537889000
C       10.363638000      2.771587000      6.420848000
H       11.170916000      2.133384000      6.768578000
C        9.125731000      2.223948000      6.103053000
H        8.959512000      1.155153000      6.200972000
C        8.090781000      3.038848000      5.653952000
H        7.132009000      2.596802000      5.402528000
C        7.714159000      6.600603000      3.744291000
C        8.687231000      6.094171000      2.873846000
H        9.034681000      5.070477000      2.985254000
C        9.214953000      6.901410000      1.873442000
H        9.966853000      6.500276000      1.199656000
C        8.784455000      8.220123000      1.739531000
H        9.198732000      8.850510000      0.956972000
C        7.833913000      8.734733000      2.615021000
H        7.508269000      9.766257000      2.528319000
C        7.299743000      7.928108000      3.615359000
H        6.562893000      8.335954000      4.305466000
C        5.781567000      4.452635000      4.125013000
C        5.833647000      4.270819000      2.740856000
H        6.542734000      4.833178000      2.140968000
C        4.969934000      3.370223000      2.124484000
H        5.017173000      3.233794000      1.047475000
C        4.049750000      2.649852000      2.880931000
H        3.375140000      1.949966000      2.396044000
C        3.987891000      2.836352000      4.258826000
H        3.261770000      2.291721000      4.854505000
C        4.845520000      3.736991000      4.878552000
H        4.784561000      3.893619000      5.953231000
C       10.948327000      9.532269000      9.215413000
C       12.018205000     10.272316000      8.706887000
H       12.528187000      9.946586000      7.804684000
C       12.426280000     11.434227000      9.355871000
H       13.256393000     12.009164000      8.955738000
C       11.772246000     11.858956000     10.508043000
H       12.089868000     12.769134000     11.008613000
C       10.703135000     11.122808000     11.013724000
H       10.178727000     11.456077000     11.904032000
C       10.287240000      9.964935000     10.370131000
H        9.442763000      9.403524000     10.760455000
C       11.063075000      6.646979000      9.448922000
C       12.218741000      6.830595000     10.213582000
H       12.709108000      7.800409000     10.234140000
C       12.729029000      5.775136000     10.961809000
H       13.622384000      5.923089000     11.561445000
C       12.090542000      4.537456000     10.951729000
H       12.486704000      3.718357000     11.545133000
C       10.935434000      4.354888000     10.196939000
H       10.423133000      3.397368000     10.196914000
C       10.417423000      5.407544000      9.452097000
H        9.505739000      5.268544000      8.876421000
C       11.245687000      7.910495000      6.831463000
C       12.451288000      7.221717000      6.678970000
H       12.901489000      6.718097000      7.530374000
C       13.069338000      7.169725000      5.432472000
H       14.002237000      6.625153000      5.317694000
C       12.491794000      7.806090000      4.338067000
H       12.971435000      7.755456000      3.364710000
C       11.294938000      8.502042000      4.490086000
H       10.830133000      8.988845000      3.638558000
C       10.668463000      8.551348000      5.729192000
H        9.720487000      9.072459000      5.836974000
C        4.718725000     10.744493000      2.990305000
C        5.577637000     11.569624000      3.724718000
H        5.504104000     11.602396000      4.808879000
C        6.527633000     12.344179000      3.070483000
H        7.190853000     12.980111000      3.649129000
C        6.635271000     12.292696000      1.681668000
H        7.381074000     12.896188000      1.171983000
C        5.793343000     11.460288000      0.950136000
H        5.880467000     11.410224000     -0.131408000
C        4.835253000     10.686062000      1.599911000
H        4.181078000     10.035932000      1.026000000
C        2.128322000     11.013472000      4.235459000
C        1.177666000     10.697913000      5.211867000
H        1.254272000      9.763986000      5.763416000
C        0.144198000     11.583388000      5.488766000
H       -0.584248000     11.332806000      6.253905000
C        0.058562000     12.792133000      4.802266000
H       -0.742794000     13.489471000      5.028626000
C        1.007123000     13.112420000      3.835828000
H        0.947056000     14.058106000      3.305064000
C        2.042039000     12.227187000      3.549583000
H        2.785618000     12.485281000      2.800643000
C        2.751457000      8.623496000      2.700124000
C        3.292953000      7.336893000      2.628668000
H        4.089184000      7.040798000      3.308090000
C        2.790888000      6.422784000      1.710206000
H        3.206890000      5.420733000      1.675091000
C        1.745453000      6.785125000      0.865461000
H        1.345956000      6.064938000      0.157054000
C        1.198731000      8.063434000      0.939518000
H        0.375068000      8.343651000      0.289342000
C        1.697161000      8.983302000      1.855643000
H        1.259723000      9.975898000      1.923175000
168
compound 5
Au       9.788110000      4.660417000     18.813078000
Au      12.171498000      5.024713000     17.364227000
Au       9.839459000      2.216764000     20.214085000
Au       7.561644000      5.167557000     17.153725000
Ru       9.810048000      1.297355000     15.622641000
Ru      11.341473000      2.360032000     17.784142000
Ru       8.315217000      2.416158000     17.779857000
Ru       9.868548000      4.127385000     15.865709000
C        8.797840000      1.356684000     14.033042000
C        9.223481000     -0.435519000     16.074890000
C       11.351401000      0.665612000     14.740930000
C       12.855773000      2.334908000     16.669505000
C       11.234277000      0.484622000     17.979535000
C       12.421107000      2.650624000     19.316431000
C        8.136464000      0.729497000     18.587102000
C        7.157195000      1.978877000     16.365203000
C        7.008244000      3.162473000     18.946070000
C        8.435750000      4.261283000     14.659710000
C       11.077781000      3.560761000     14.538564000
C       10.268847000      5.980953000     15.719700000
O        8.219033000      1.339308000     13.038029000
O        8.853439000     -1.507860000     16.272733000
O       12.255787000      0.212716000     14.190814000
O       13.841494000      2.265520000     16.069733000
O       11.346272000     -0.642882000     18.223165000
O       13.231039000      2.659725000     20.153092000
O        7.915715000     -0.302593000     19.060663000
O        6.278488000      1.709537000     15.655970000
O        6.086452000      3.404637000     19.610121000
O        7.627588000      4.385347000     13.841471000
O       11.809522000      3.457044000     13.643310000
O       10.468798000      7.074183000     15.369419000
P        9.736138000      6.325566000     20.457603000
C        8.524086000      6.001154000     21.791585000
C        8.866683000      5.847652000     23.136311000
H        9.903694000      5.912294000     23.452116000
C        7.872795000      5.597329000     24.080460000
H        8.149943000      5.472726000     25.122817000
C        6.541183000      5.497429000     23.692700000
H        5.772124000      5.297292000     24.433493000
C        6.199358000      5.632771000     22.348316000
H        5.165722000      5.543117000     22.026486000
C        7.185253000      5.874004000     21.402157000
H        6.913554000      5.959197000     20.352957000
C        9.217124000      7.979509000     19.846436000
C        8.645623000      8.944548000     20.682801000
H        8.447188000      8.712915000     21.726371000
C        8.290708000     10.188515000     20.170183000
H        7.846387000     10.934045000     20.824407000
C        8.478743000     10.468736000     18.817835000
H        8.180053000     11.432475000     18.414674000
C        9.031184000      9.505772000     17.979481000
H        9.165971000      9.706645000     16.921115000
C        9.404580000      8.268411000     18.492997000
H        9.831117000      7.513930000     17.839185000
C       11.327544000      6.651481000     21.318474000
C       12.400789000      5.798494000     21.059743000
H       12.262703000      4.970701000     20.372063000
C       13.642978000      6.021099000     21.647816000
H       14.469938000      5.354845000     21.420184000
C       13.822293000      7.108022000     22.496316000
H       14.795221000      7.294243000     22.942966000
C       12.753941000      7.963969000     22.763862000
H       12.890481000      8.815178000     23.425237000
C       11.512747000      7.739364000     22.178535000
H       10.694053000      8.422780000     22.384144000
P       13.809586000      6.679381000     17.338663000
C       14.615843000      6.820785000     15.701165000
C       15.684092000      7.700979000     15.497680000
H       16.044153000      8.321567000     16.314227000
C       16.287070000      7.782295000     14.249604000
H       17.117535000      8.465135000     14.095015000
C       15.831879000      6.985460000     13.199335000
H       16.309366000      7.048719000     12.225655000
C       14.772870000      6.107487000     13.399018000
H       14.415211000      5.478874000     12.589172000
C       14.165038000      6.023855000     14.648580000
H       13.341982000      5.332746000     14.808528000
C       15.196555000      6.364519000     18.494123000
C       15.526644000      5.029427000     18.745799000
H       14.942370000      4.234847000     18.287115000
C       16.585583000      4.715810000     19.589605000
H       16.828840000      3.674632000     19.779656000
C       17.314917000      5.732942000     20.199874000
H       18.136173000      5.488457000     20.867701000
C       16.989258000      7.064104000     19.953421000
H       17.556499000      7.860705000     20.426597000
C       15.938173000      7.382376000     19.099288000
H       15.685421000      8.423635000     18.920594000
C       13.224893000      8.370299000     17.715582000
C       12.893492000      9.252039000     16.682208000
H       13.045011000      8.959029000     15.647610000
C       12.368002000     10.505550000     16.977938000
H       12.117544000     11.184577000     16.167801000
C       12.160805000     10.887260000     18.299760000
H       11.744684000     11.864611000     18.526692000
C       12.472310000     10.005261000     19.330227000
H       12.297248000     10.284709000     20.365230000
C       12.996351000      8.751211000     19.043188000
H       13.233369000      8.071763000     19.855846000
P        9.729990000      1.452718000     22.404551000
C       10.394652000      2.572197000     23.688522000
C        9.793257000      2.700177000     24.942653000
H        8.891837000      2.138686000     25.173036000
C       10.340420000      3.558229000     25.891831000
H        9.868848000      3.652562000     26.866248000
C       11.483128000      4.295097000     25.593511000
H       11.905064000      4.969075000     26.333877000
C       12.082633000      4.171011000     24.342480000
H       12.963814000      4.755360000     24.095596000
C       11.540663000      3.315168000     23.390595000
H       12.002750000      3.229988000     22.409877000
C       10.622219000     -0.123293000     22.644685000
C       10.592665000     -1.055151000     21.602044000
H       10.071740000     -0.822240000     20.677074000
C       11.238551000     -2.277037000     21.743061000
H       11.216603000     -2.990006000     20.924485000
C       11.923446000     -2.573083000     22.918832000
H       12.436778000     -3.524652000     23.023566000
C       11.959995000     -1.645062000     23.955576000
H       12.499356000     -1.870863000     24.870976000
C       11.311230000     -0.421100000     23.822940000
H       11.347174000      0.303124000     24.631984000
C        8.012903000      1.119332000     22.929111000
C        7.048534000      2.083287000     22.619932000
H        7.330954000      2.984484000     22.080830000
C        5.725244000      1.885017000     22.990390000
H        4.982856000      2.635458000     22.735183000
C        5.354102000      0.721161000     23.659776000
H        4.315716000      0.559545000     23.934977000
C        6.311425000     -0.242548000     23.962701000
H        6.023139000     -1.155179000     24.476210000
C        7.641147000     -0.047363000     23.600028000
H        8.385579000     -0.804593000     23.830091000
P        5.800754000      6.669070000     16.860362000
C        4.900535000      7.212282000     18.355286000
C        5.529753000      8.101262000     19.234023000
H        6.514667000      8.494519000     18.997677000
C        4.897797000      8.487090000     20.408147000
H        5.399194000      9.176908000     21.080996000
C        3.640179000      7.978904000     20.726564000
H        3.148962000      8.278141000     21.648157000
C        3.019538000      7.080605000     19.864150000
H        2.041044000      6.677038000     20.108286000
C        3.643693000      6.696620000     18.680185000
H        3.151074000      5.999052000     18.009037000
C        4.507424000      5.962615000     15.777339000
C        3.586093000      6.779642000     15.114741000
H        3.641429000      7.860286000     15.216165000
C        2.606747000      6.207597000     14.312154000
H        1.896434000      6.844472000     13.792871000
C        2.542542000      4.823020000     14.163897000
H        1.781689000      4.381326000     13.526693000
C        3.459603000      4.008629000     14.819380000
H        3.428732000      2.930190000     14.697901000
C        4.441262000      4.577194000     15.624480000
H        5.167745000      3.943663000     16.124428000
C        6.297055000      8.221522000     16.023082000
C        5.708491000      9.459677000     16.293473000
H        4.930019000      9.542547000     17.046202000
C        6.130412000     10.594937000     15.608248000
H        5.670895000     11.554901000     15.826630000
C        7.133231000     10.502447000     14.647073000
H        7.460933000     11.391466000     14.115456000
C        7.715202000      9.268364000     14.368728000
H        8.502951000      9.185729000     13.625868000
C        7.302021000      8.133927000     15.056004000
H        7.771315000      7.175899000     14.850872000
