29
[Ru4H(CO)12]3- C3v
Ru       0.024613000     -0.046145000      1.612390000
H       -0.026297000      0.049132000     -1.668860000
Ru      -1.213017000     -1.090528000     -0.708299000
Ru      -0.369050000      1.612828000     -0.646449000
Ru       1.551902000     -0.467739000     -0.733090000
C       -1.551084000      0.444810000      2.503820000
C        1.264810000      1.067130000      2.475415000
C        0.394454000     -1.692065000      2.437619000
C       -2.222548000     -2.094083000      0.467544000
C       -2.003278000     -1.755485000     -2.249687000
C       -2.286581000      0.705494000     -0.448170000
C       -0.621493000      2.656827000     -2.158348000
C       -0.680322000      2.975238000      0.558844000
C        1.739696000      1.632580000     -0.487346000
C        2.920850000     -0.908473000      0.424943000
C        2.525939000     -0.733374000     -2.290137000
C        0.527261000     -2.307390000     -0.569869000
O       -2.478852000      0.733937000      3.148203000
O        1.997814000      1.722174000      3.102569000
O        0.613190000     -2.660452000      3.049261000
O       -2.895358000     -2.755998000      1.151811000
O       -2.564229000     -2.222643000     -3.165735000
O       -3.398876000      1.055505000     -0.268771000
O       -0.793268000      3.387820000     -3.057004000
O       -0.889461000      3.876991000      1.267112000
O        2.603131000      2.420992000     -0.330719000
O        3.829048000     -1.197716000      1.096201000
O        3.217330000     -0.926682000     -3.215690000
O        0.781914000     -3.452883000     -0.448846000
29
[Ru4H(CO)12]3- Cs
Ru      -1.496988000     -0.012700000      1.074280000
H       -0.042507000     -0.022854000      2.063980000
Ru       1.511226000     -0.016008000      1.008182000
Ru       0.035342000     -1.384629000     -0.928401000
Ru       0.041008000      1.409155000     -0.890271000
C       -2.014776000     -1.547984000      2.033548000
C       -2.908404000     -0.002805000     -0.165446000
C       -2.001067000      1.521063000      2.043182000
C        2.322480000     -0.038888000      2.678922000
C        3.120907000      0.000503000      0.118434000
C        1.101843000     -2.094852000      0.704408000
C        1.192356000     -2.072668000     -2.191201000
C       -1.203944000     -2.750485000     -1.105534000
C       -0.840274000      0.021477000     -2.225835000
C       -1.195417000      2.779280000     -1.054864000
C        1.197427000      2.111106000     -2.145276000
C        1.102051000      2.078812000      0.752489000
O       -2.420866000     -2.435870000      2.672599000
O       -3.830564000      0.003519000     -0.874345000
O       -2.400161000      2.411651000      2.682470000
O        2.869748000     -0.054313000      3.712230000
O        4.149157000      0.013285000     -0.429124000
O        1.405261000     -3.108210000      1.227160000
O        1.894410000     -2.545307000     -2.997662000
O       -1.963360000     -3.626901000     -1.234413000
O       -1.456962000      0.040039000     -3.231005000
O       -1.952739000      3.658736000     -1.175938000
O        1.898951000      2.590747000     -2.948035000
O        1.409316000      3.075066000      1.305095000
29
[Ru4H(CO)12]3- m4H
Ru      -0.146451000      0.037574000      1.817880000
H       -0.009209000      0.001687000      0.089823000
Ru       0.596280000      1.551745000     -0.624558000
Ru       1.127247000     -1.267011000     -0.524123000
Ru      -1.573014000     -0.322937000     -0.760016000
C        1.460480000      0.370213000      2.736498000
C       -0.764909000     -1.560024000      2.593711000
C       -1.320138000      1.338207000      2.502617000
C        1.002392000      3.001207000      0.453570000
C        1.015633000      2.355657000     -2.231585000
C        2.407309000      0.444474000     -0.549101000
C        1.833703000     -1.958799000     -2.081258000
C        2.036881000     -2.387124000      0.635290000
C       -0.729164000     -2.283485000     -0.745166000
C       -3.135290000     -0.587291000      0.197369000
C       -2.312237000     -0.528140000     -2.438050000
C       -1.507740000      1.799945000     -0.890877000
O        2.412473000      0.570591000      3.381648000
O       -1.141128000     -2.513253000      3.152473000
O       -2.028979000      2.115285000      3.008927000
O        1.280676000      3.955761000      1.062754000
O        1.296647000      2.909121000     -3.222148000
O        3.564199000      0.657231000     -0.582536000
O        2.310181000     -2.430017000     -3.038765000
O        2.646242000     -3.126030000      1.300859000
O       -1.106255000     -3.390554000     -0.874585000
O       -4.158393000     -0.764819000      0.727859000
O       -2.828232000     -0.667845000     -3.477613000
O       -2.258814000      2.684146000     -1.087873000
30
[Ru4H2(CO)12]2-
Ru       3.437407000      9.648960000      5.181620000
H        2.220742000      8.649607000      4.429271000
H        2.358241000     11.013604000      5.048120000
Ru       2.207412000     11.660633000      3.291843000
Ru       4.510713000     10.260007000      2.603632000
Ru       2.047397000      8.966244000      2.586224000
C        4.783486000     10.851901000      5.773549000
C        4.628202000      8.172794000      5.068727000
C        2.532454000      9.273989000      6.807965000
C        1.476310000     13.099847000      4.237234000
C        1.802916000     12.434662000      1.660709000
C        4.245415000     12.264100000      3.170876000
C        4.873300000     10.703070000      0.843689000
C        6.319930000     10.050845000      3.006999000
C        4.015369000      8.281839000      2.124800000
C        1.141768000      7.335635000      2.727863000
C        1.607146000      9.135148000      0.797180000
C        0.553175000     10.335414000      3.200583000
O        5.577618000     11.577128000      6.185278000
O        5.327154000      7.257805000      5.049329000
O        2.072790000      9.028870000      7.838833000
O        1.016638000     13.996057000      4.810567000
O        1.544312000     12.928706000      0.647316000
O        4.867951000     13.250556000      3.299303000
O        5.115822000     10.979179000     -0.255224000
O        7.447680000      9.924065000      3.244160000
O        4.518636000      7.295872000      1.735261000
O        0.573924000      6.328091000      2.802950000
O        1.325012000      9.229084000     -0.320652000
O       -0.608423000     10.363091000      3.360795000
31
[Ru4H3(CO)12]-
Ru       1.285283000      2.915129000     16.096314000
H        0.849932000      1.236354000     16.541756000
Ru      -0.805280000      1.117927000     17.212593000
H       -1.354806000      1.144169000     15.508748000
Ru      -1.406036000      2.801658000     14.834793000
H        0.358631000      2.615996000     14.593984000
Ru      -0.997483000      3.900402000     17.369936000
C        1.615994000      4.696095000     15.556414000
C        2.163063000      3.146395000     17.754424000
C        2.696070000      2.049926000     15.131500000
C       -0.113894000      1.177358000     18.970775000
C       -0.568625000     -0.751628000     16.868097000
C       -2.598711000      1.080803000     17.809315000
C       -1.501209000      1.875595000     13.160529000
C       -3.255303000      2.913407000     15.209525000
C       -1.326464000      4.574680000     14.184198000
C       -2.794537000      4.040728000     17.914939000
C       -0.837482000      5.712078000     16.881422000
C       -0.289077000      4.138486000     19.098412000
O        1.854166000      5.759459000     15.196186000
O        2.737939000      3.259432000     18.741374000
O        3.584960000      1.580303000     14.578327000
O        0.318722000      1.162298000     20.033714000
O       -0.456143000     -1.884382000     16.723725000
O       -3.688756000      1.005598000     18.160723000
O       -1.607369000      1.366132000     12.137863000
O       -4.387418000      2.951500000     15.394208000
O       -1.277162000      5.631347000     13.738789000
O       -3.877219000      4.175945000     18.278633000
O       -0.764808000      6.833368000     16.636036000
O        0.106120000      4.330841000     20.161249000
32
[Ru4H4(CO)12]
Ru      -0.228215000     -0.290578000      1.125017000
Ru      -0.317426000     -2.958725000      0.249883000
Ru       1.244064000     -2.345289000      2.730192000
Ru      -1.560253000     -2.305645000      2.894676000
C        3.112796000     -2.256053000      2.256344000
O        4.219464000     -2.209178000      1.991112000
C        1.325110000     -4.069129000      3.531391000
O        1.410480000     -5.107040000      3.997819000
C        1.419341000     -1.436647000      4.392575000
O        1.561835000     -0.882734000      5.379969000
C        0.997600000     -2.632451000     -1.085847000
O        1.792346000     -2.475858000     -1.889546000
C       -0.361245000     -4.874747000      0.022797000
O       -0.388734000     -6.003486000     -0.127048000
C       -1.768596000     -2.587310000     -0.923204000
O       -2.646665000     -2.403368000     -1.628368000
C       -1.602313000     -4.028440000      3.700923000
O       -1.665938000     -5.064406000      4.175049000
C       -3.468047000     -2.156091000      2.644519000
O       -4.596165000     -2.071852000      2.512177000
C       -1.507893000     -1.397149000      4.565581000
O       -1.514299000     -0.841787000      5.562392000
C       -1.676602000      0.197365000     -0.008147000
O       -2.550267000      0.522797000     -0.666082000
C        1.089461000      0.153193000     -0.173757000
O        1.888479000      0.451777000     -0.931724000
C       -0.145278000      1.386682000      2.076106000
O       -0.096323000      2.384355000      2.623384000
H        1.191774000     -0.698809000      2.093037000
H        1.102320000     -3.292555000      1.246076000
H       -1.622829000     -3.250249000      1.403574000
H       -1.532980000     -0.658591000      2.257129000
29
[Fe4H(CO)12]3-
Fe      -0.284941000      0.047778000      1.428908000
H        0.308334000     -0.054923000     -1.566462000
Fe      -0.480758000      1.288752000     -0.832500000
Fe       1.554936000     -0.133950000     -0.379485000
Fe      -0.683970000     -1.226982000     -0.785686000
C        0.419244000      1.345900000      2.357075000
C        0.231735000     -1.309559000      2.395506000
C       -1.948358000      0.181846000      1.940398000
C       -1.262230000      2.477616000      0.147302000
C       -0.610541000      2.119189000     -2.337460000
C        1.310592000      1.809815000     -0.355997000
C        2.781207000     -0.236628000     -1.584832000
C        2.603578000     -0.171803000      0.993049000
C        1.044022000     -1.996706000     -0.296179000
C       -1.596497000     -2.257655000      0.257113000
C       -0.967883000     -2.086358000     -2.252320000
C       -2.050277000      0.125177000     -0.958165000
O        0.843982000      2.169206000      3.065714000
O        0.540290000     -2.166613000      3.123966000
O       -3.023005000      0.271308000      2.384567000
O       -1.797235000      3.343127000      0.722315000
O       -0.719504000      2.740642000     -3.324771000
O        1.957186000      2.781079000     -0.156144000
O        3.660677000     -0.310431000     -2.355232000
O        3.391200000     -0.200873000      1.855740000
O        1.516161000     -3.058575000     -0.071675000
O       -2.236829000     -3.016110000      0.874567000
O       -1.205897000     -2.716698000     -3.210871000
O       -3.223121000      0.224246000     -1.083033000
30
[Fe4H2(CO)12]2-
Fe       3.423026000      9.691054000      5.029104000
H        2.330162000      8.741600000      4.323892000
H        2.483213000     10.993521000      4.902650000
Fe       2.331935000     11.525332000      3.285301000
Fe       4.370687000     10.227621000      2.639476000
Fe       2.136496000      9.101380000      2.663024000
C        4.673000000     10.791785000      5.625335000
C        4.493487000      8.284673000      4.967838000
C        2.501742000      9.379202000      6.488187000
C        1.622968000     12.847438000      4.170237000
C        1.918712000     12.194334000      1.729535000
C        4.137074000     12.122704000      3.183424000
C        4.673701000     10.674867000      0.990384000
C        6.059884000     10.066951000      3.034627000
C        3.973699000      8.437303000      2.201924000
C        1.336335000      7.559285000      2.790220000
C        1.728411000      9.302225000      0.979602000
C        0.777493000     10.265284000      3.304316000
O        5.458273000     11.500196000      6.084707000
O        5.159507000      7.343613000      4.996658000
O        1.949005000      9.160307000      7.479658000
O        1.154337000     13.734807000      4.750993000
O        1.640360000     12.649971000      0.704086000
O        4.809407000     13.078611000      3.312614000
O        4.885037000     10.971788000     -0.108674000
O        7.186418000      9.954469000      3.283698000
O        4.437978000      7.427028000      1.818606000
O        0.792285000      6.538568000      2.869077000
O        1.455660000      9.420476000     -0.137519000
O       -0.359794000     10.310408000      3.595822000
31
[Fe4H3(CO)12]-
Fe       1.092388000      2.985697000     16.039772000
H        0.805358000      1.441605000     16.526681000
Fe      -0.674939000      1.283802000     17.206086000
H       -1.290573000      1.241421000     15.680216000
Fe      -1.419961000      2.739852000     15.038298000
H        0.189650000      2.663822000     14.713913000
Fe      -0.963382000      3.824618000     17.313751000
C        1.503770000      4.520394000     15.249436000
C        1.762929000      3.404772000     17.619679000
C        2.408007000      2.062092000     15.300041000
C        0.172381000      1.104387000     18.754654000
C       -0.617327000     -0.434396000     16.784799000
C       -2.290753000      1.452785000     17.900972000
C       -1.352439000      1.985292000     13.438662000
C       -3.174142000      2.555103000     15.234992000
C       -1.457134000      4.462298000     14.643479000
C       -2.675415000      4.214972000     17.458441000
C       -0.425840000      5.484627000     17.069384000
C       -0.644568000      3.789608000     19.046785000
O        1.791883000      5.477486000     14.688693000
O        2.320164000      3.629314000     18.603658000
O        3.283431000      1.461215000     14.863712000
O        0.750646000      0.939649000     19.730354000
O       -0.625945000     -1.551477000     16.520588000
O       -3.352590000      1.428967000     18.349110000
O       -1.299803000      1.537048000     12.383256000
O       -4.303514000      2.382476000     15.325063000
O       -1.495552000      5.548432000     14.259801000
O       -3.775014000      4.526128000     17.582099000
O       -0.098180000      6.581687000     16.968058000
O       -0.480435000      3.813723000     20.184069000
32
[H4Fe4(CO)12]
Fe      -0.225378000     -0.425116000      1.190538000
Fe      -0.309574000     -2.889451000      0.382319000
Fe       1.131619000     -2.311996000      2.637161000
Fe      -1.458473000     -2.273626000      2.789703000
C        2.849424000     -2.200168000      2.116976000
O        3.930010000     -2.122912000      1.767520000
C        1.234174000     -3.942704000      3.369101000
O        1.350878000     -4.990066000      3.805302000
C        1.322293000     -1.444457000      4.191261000
O        1.495703000     -0.870729000      5.161662000
C        0.937021000     -2.611565000     -0.871807000
O        1.746069000     -2.491905000     -1.666808000
C       -0.343684000     -4.683076000      0.256981000
O       -0.363375000     -5.819807000      0.200245000
C       -1.689376000     -2.570995000     -0.713271000
O       -2.584711000     -2.425623000     -1.404717000
C       -1.525110000     -3.899643000      3.535288000
O       -1.621804000     -4.942425000      3.987136000
C       -3.221356000     -2.109869000      2.474384000
O       -4.332665000     -1.999205000      2.254138000
C       -1.437261000     -1.399662000      4.352154000
O       -1.477510000     -0.819869000      5.333515000
C       -1.596213000      0.055467000      0.144657000
O       -2.482123000      0.404938000     -0.482992000
C        1.030506000      0.012921000     -0.007961000
O        1.849316000      0.334893000     -0.733730000
C       -0.146133000      1.093043000      2.151174000
O       -0.095618000      2.041690000      2.778303000
H        1.083188000     -0.796581000      2.069911000
H        1.002285000     -3.189825000      1.282017000
H       -1.513903000     -3.154355000      1.432568000
H       -1.433218000     -0.759324000      2.215272000
25
[Ru2(CO3)(CO)12]2-
Ru      -1.225296000     -1.010188000     -0.042950000
Ru      -0.377274000      1.543126000     -0.037263000
Ru       1.549283000     -0.513738000     -0.051990000
C       -1.564169000     -1.777529000     -1.679179000
C       -2.546889000     -2.055287000      0.801362000
C       -2.268561000      0.752119000     -0.544870000
C       -0.819263000      3.165865000      0.812477000
C       -0.191299000      2.366329000     -1.670986000
C        1.776392000      1.572658000      0.127936000
C        3.306877000     -1.093189000      0.273147000
C        1.767843000     -0.580790000     -1.882506000
C        0.489720000     -2.322228000      0.116963000
O       -1.798022000     -2.252170000     -2.709921000
O       -3.365108000     -2.690369000      1.314112000
O       -3.293805000      1.093698000     -0.999774000
O       -1.099766000      4.161038000      1.328577000
O       -0.096282000      2.889885000     -2.700204000
O        2.608549000      2.391015000      0.212261000
O        4.395104000     -1.451540000      0.429950000
O        1.901720000     -0.621860000     -3.031937000
O        0.665120000     -3.476445000      0.195442000
C        0.154853000     -0.055672000      2.570928000
O        1.281125000     -0.428713000      2.071249000
O       -0.810113000      0.266013000      1.654504000
O       -0.101348000      0.027283000      3.760992000
56
[Ru3(CO)9(NPPh3)]-
Ru       1.342264000      1.130394000     -1.108786000
Ru       1.344089000      0.395295000      1.538684000
Ru       1.337366000     -1.531350000     -0.422623000
C        2.946710000      1.798885000     -1.762454000
C        0.343827000      2.307238000     -2.174648000
C        0.346859000      0.734619000      3.090228000
C        2.949263000      0.621231000      2.444102000
C        0.333448000     -3.040923000     -0.903909000
C        2.938653000     -2.434735000     -0.682589000
C        1.505059000      2.301568000      0.658262000
C        1.501098000     -1.721593000      1.668585000
C        1.493670000     -0.585676000     -2.320573000
O        3.945576000      2.208365000     -2.164420000
O       -0.280305000      3.030147000     -2.823591000
O       -0.275312000      0.938337000      4.041379000
O        3.949314000      0.759249000      2.998941000
O       -0.293652000     -3.963299000     -1.202358000
O        3.935744000     -2.989070000     -0.842704000
O        1.679834000      3.418398000      0.964578000
O        1.673310000     -2.546177000      2.482337000
O        1.662550000     -0.878903000     -3.441910000
N       -0.136910000      0.000869000      0.005350000
P       -1.724546000      0.004246000      0.001219000
C       -2.452343000     -0.728349000      1.507230000
C       -3.466285000     -1.877853000      3.845843000
C       -1.887266000     -1.904554000      2.018450000
C       -3.528987000     -0.135453000      2.174830000
C       -4.035628000     -0.711692000      3.339605000
C       -2.392082000     -2.473061000      3.184178000
H       -1.037773000     -2.369445000      1.511824000
H       -3.969680000      0.789446000      1.791924000
H       -4.872462000     -0.236945000      3.859466000
H       -1.930589000     -3.380579000      3.581833000
H       -3.856087000     -2.322071000      4.766391000
C       -2.440879000     -0.935539000     -1.391295000
C       -3.415290000     -2.403981000     -3.562463000
C       -1.887401000     -0.762030000     -2.667458000
C       -3.486973000     -1.846673000     -1.213649000
C       -3.973354000     -2.576659000     -2.298087000
C       -2.372979000     -1.495255000     -3.745861000
H       -1.062884000     -0.060262000     -2.816435000
H       -3.918977000     -2.000872000     -0.220881000
H       -4.784311000     -3.294732000     -2.147875000
H       -1.920144000     -1.362812000     -4.731832000
H       -3.788830000     -2.986807000     -4.409454000
C       -2.440716000      1.679547000     -0.119679000
C       -3.426927000      4.289181000     -0.306399000
C       -1.884083000      2.702361000      0.660685000
C       -3.494480000      1.974404000     -0.990702000
C       -3.987190000      3.276092000     -1.080821000
C       -2.375608000      4.000700000      0.564036000
H       -1.051215000      2.485976000      1.334717000
H       -3.927741000      1.187073000     -1.614093000
H       -4.805448000      3.499379000     -1.771072000
H       -1.921662000      4.792713000      1.165206000
H       -3.806455000      5.312064000     -0.386257000
57
[Ru3H(CO)9(NPPh3)]
Ru      -1.354087000     -0.797320000     -1.380697000
Ru      -1.347608000     -0.800909000      1.385543000
Ru      -1.351635000      1.596736000      0.005339000
C       -2.897565000     -1.335775000     -2.304790000
C       -0.291228000     -1.621587000     -2.695881000
C       -0.277215000     -1.524331000      2.753061000
C       -2.886526000     -1.336358000      2.319387000
C       -0.286625000      3.146226000     -0.053198000
C       -2.893530000      2.668591000      0.005832000
C       -1.390636000     -2.437243000      0.016085000
C       -1.388121000      1.228380000      2.107499000
C       -1.395221000      1.207311000     -2.113066000
O       -3.844249000     -1.658109000     -2.860108000
O        0.361393000     -2.123644000     -3.491843000
O        0.380913000     -1.959634000      3.583023000
O       -3.830402000     -1.658065000      2.879820000
O        0.366967000      4.085806000     -0.091565000
O       -3.838763000      3.312819000      0.007097000
O       -1.453033000     -3.597849000      0.010458000
O       -1.449893000      1.803869000      3.115426000
O       -1.459303000      1.792198000     -3.115415000
N        0.106095000      0.000114000      0.000761000
P        1.718083000      0.000450000     -0.003979000
C        2.407713000      0.203433000      1.665862000
C        3.337084000      0.499455000      4.285287000
C        1.923830000      1.241687000      2.475746000
C        3.372572000     -0.672965000      2.173708000
C        3.834253000     -0.522680000      3.481121000
C        2.384207000      1.385280000      3.780170000
H        1.179021000      1.942325000      2.090320000
H        3.761842000     -1.485201000      1.554311000
H        4.582044000     -1.216561000      3.873379000
H        1.989267000      2.189330000      4.406111000
H        3.692907000      0.608132000      5.313377000
C        2.397663000      1.347258000     -1.018693000
C        3.301268000      3.476290000     -2.587915000
C        1.911191000      1.521859000     -2.322932000
C        3.353205000      2.236627000     -0.515609000
C        3.801793000      3.298272000     -1.300954000
C        2.358611000      2.584044000     -3.100965000
H        1.173271000      0.829273000     -2.735227000
H        3.744398000      2.112311000      0.497455000
H        4.541703000      3.994225000     -0.897560000
H        1.960990000      2.718716000     -4.109941000
H        3.646566000      4.315709000     -3.197460000
C        2.399690000     -1.549558000     -0.665302000
C        3.309518000     -3.971533000     -1.723187000
C        1.915274000     -2.767348000     -0.164883000
C        3.356228000     -1.556614000     -1.686000000
C        3.808260000     -2.766762000     -2.211741000
C        2.365611000     -3.971486000     -0.695157000
H        1.177236000     -2.779494000      0.640884000
H        3.746372000     -0.616190000     -2.083964000
H        4.549515000     -2.763813000     -3.014919000
H        1.969033000     -4.913285000     -0.307823000
H        3.657213000     -4.918335000     -2.145155000
H       -2.395629000     -0.000940000      0.006383000
