31
[H3Ru4(CO)12]- C3v
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
31
[H3Ru4(CO)12]- C2
Ru      -1.307908000      1.114702000     -0.731926000
H       -0.004637000      2.090148000     -0.001307000
Ru       1.303532000      1.121503000      0.729602000
H        0.178260000      0.408709000      1.899463000
Ru       0.790649000     -0.913778000     -1.141542000
H       -0.179458000      0.404489000     -1.900286000
Ru      -0.786449000     -0.914790000      1.143055000
C       -2.695331000      0.040834000     -1.432916000
C       -1.410259000      2.535362000     -2.013096000
C       -2.389311000      1.851951000      0.640262000
C        2.381229000      1.860854000     -0.644336000
C        2.695595000      0.054384000      1.431668000
C        1.400642000      2.544777000      2.008303000
C        2.087731000     -0.451566000     -2.449970000
C        1.803333000     -2.218018000     -0.236015000
C       -0.128803000     -2.163923000     -2.216558000
C        0.137999000     -2.159453000      2.220206000
C       -1.793864000     -2.224518000      0.239598000
C       -2.085391000     -0.455669000      2.450702000
O       -3.540992000     -0.585125000     -1.890210000
O       -1.538087000      3.390885000     -2.766272000
O       -3.037315000      2.358342000      1.440698000
O        3.027075000      2.368297000     -1.445859000
O        3.543845000     -0.567338000      1.889955000
O        1.525266000      3.402047000      2.760032000
O        2.887298000     -0.243966000     -3.248881000
O        2.444709000     -3.038190000      0.252602000
O       -0.664306000     -2.915194000     -2.900807000
O        0.676382000     -2.907443000      2.905789000
O       -2.431881000     -3.048054000     -0.247759000
O       -2.885707000     -0.249806000      3.249311000
31
[H3Ru4(CO)12]- Cs
Ru      -1.240743000      1.088755000     -0.812411000
H        0.344124000      1.780334000     -0.807977000
Ru       1.606070000      0.830378000      0.169833000
H        1.043177000     -0.902511000      0.559553000
Ru       0.410147000     -1.425272000     -1.113128000
H       -0.671353000     -0.133131000     -1.895480000
Ru      -0.540372000     -0.542881000      1.403106000
C       -2.936343000      0.207337000     -0.786752000
C       -1.456644000      2.112222000     -2.414642000
C       -1.768203000      2.410620000      0.463184000
C        2.384551000      2.512945000     -0.073148000
C        3.181597000      0.246077000      0.988976000
C        0.496349000      1.179357000      2.012177000
C        1.974417000     -0.090322000     -1.736738000
C        1.512600000     -2.902688000     -0.802513000
C       -0.104973000     -2.182691000     -2.743183000
C        0.033162000     -1.649324000      2.814801000
C       -1.233463000     -2.084484000      0.156045000
C       -2.161631000     -0.173583000      2.264827000
O       -3.960932000     -0.303455000     -0.806981000
O       -1.627914000      2.738053000     -3.358960000
O       -2.087848000      3.229360000      1.197048000
O        2.862743000      3.546397000     -0.224548000
O        4.156860000     -0.097135000      1.489074000
O        0.527951000      1.973678000      2.864538000
O        2.668027000      0.066021000     -2.658014000
O        2.185533000     -3.816771000     -0.627511000
O       -0.420952000     -2.646441000     -3.745526000
O        0.364944000     -2.320692000      3.686927000
O       -2.058001000     -2.905643000      0.090006000
O       -3.153435000      0.046069000      2.803088000
31
[H3Ru4(CO)12]- m4H
Ru      -1.293854000      1.121361000     -0.879776000
H        0.138139000      2.088138000     -0.292420000
Ru       1.279129000      1.068428000      0.666649000
H        0.120900000      0.004579000     -0.091358000
Ru       0.795271000     -0.979766000     -1.365785000
H       -0.299417000      0.237151000     -2.128742000
Ru      -0.787286000     -0.921790000      1.058101000
C       -2.748361000      0.031020000     -1.413383000
C       -1.406388000      2.480208000     -2.225245000
C       -2.292832000      1.960156000      0.493892000
C        2.610832000      2.024652000     -0.312405000
C        2.478807000     -0.042285000      1.612140000
C        0.877897000      2.153980000      2.175867000
C        2.056474000     -0.318692000     -2.638094000
C        1.969045000     -2.199390000     -0.528096000
C       -0.183911000     -2.333602000     -2.273952000
C        0.268064000     -2.138930000      2.036373000
C       -2.100418000     -2.184318000      0.539859000
C       -1.617324000     -0.133963000      2.566908000
O       -3.633529000     -0.597185000     -1.779067000
O       -1.542565000      3.296209000     -3.017839000
O       -2.898974000      2.510612000      1.294785000
O        3.425491000      2.610657000     -0.870265000
O        3.229739000     -0.686644000      2.194209000
O        0.654414000      2.825622000      3.080214000
O        2.818168000      0.045916000     -3.416057000
O        2.694020000     -2.952508000     -0.053600000
O       -0.759636000     -3.148521000     -2.842647000
O        0.875510000     -2.893796000      2.654265000
O       -2.890963000     -2.970675000      0.259867000
O       -2.118272000      0.309763000      3.501747000
56
[H3Ru4(CO)12(CuCH3CN)]
Ru      -1.984936000     -0.039309000     -0.028471000
Ru       0.174324000      1.694114000     -0.451010000
H        0.997886000      1.094754000      1.075020000
Ru       0.188821000     -0.436951000      1.695337000
H        1.082793000     -1.403958000      0.419822000
Ru       0.262108000     -1.223901000     -1.215410000
H        1.068909000      0.411140000     -1.422607000
Cu       2.272479000      0.083894000      0.048271000
C       -3.088735000      1.126743000      0.970799000
C       -2.977448000      0.224146000     -1.612991000
C       -2.982317000     -1.563207000      0.475445000
C       -0.791345000      2.932524000      0.601391000
C       -0.779693000      2.169703000     -2.015114000
C        1.725905000      2.806167000     -0.728768000
C       -0.884208000      0.607487000      2.850793000
C       -0.638830000     -2.044486000      2.248027000
C        1.741876000     -0.590456000      2.829479000
C       -0.695797000     -2.824575000     -0.896537000
C       -0.585902000     -0.959905000     -2.885676000
C        1.877772000     -2.012941000     -1.916718000
O       -3.797939000      1.814158000      1.548387000
O       -3.617208000      0.368639000     -2.550705000
O       -3.626701000     -2.460393000      0.774392000
O       -1.327157000      3.714877000      1.239613000
O       -1.304881000      2.490835000     -2.978851000
O        2.570751000      3.555607000     -0.913213000
O       -1.472697000      1.241914000      3.599179000
O       -1.096435000     -3.030480000      2.600309000
O        2.588480000     -0.673156000      3.594995000
O       -1.216211000     -3.828494000     -0.725352000
O       -1.051912000     -0.809891000     -3.918165000
O        2.773851000     -2.553499000     -2.379966000
N        4.201986000      0.050514000      0.036859000
C        5.351395000      0.005930000      0.003922000
C        6.805111000     -0.053271000     -0.042364000
H        7.118753000     -0.982311000     -0.537303000
H        7.209030000     -0.030990000      0.978575000
H        7.190639000      0.806821000     -0.606132000
34
[H2Ru4(CO)12(CuBr)2]2-
Ru       1.528897000     -0.418665000     -0.038991000
Ru      -1.405302000     -0.467122000     -0.149561000
Ru      -0.031635000      1.649655000      1.467626000
H        1.281568000      1.367906000      0.243391000
H       -1.239028000      1.326335000      0.148515000
Ru      -0.015308000     -1.048393000      2.212793000
Cu       0.153354000     -0.905343000     -2.307452000
Cu       0.078575000      1.465936000     -1.379096000
Br       0.245767000     -2.103866000     -4.291856000
Br       0.105030000      3.252267000     -2.876358000
C       -1.423474000     -2.320579000     -0.477703000
C       -1.452807000     -1.059450000      3.425033000
C        1.329428000     -1.014839000      3.526846000
C        2.994713000     -0.421990000      1.138565000
C       -0.038862000      3.482020000      0.858481000
C        1.282587000      1.838239000      2.799726000
C        0.021200000     -2.915515000      2.013756000
C        1.631554000     -2.270633000     -0.359916000
C        2.490650000      0.143241000     -1.603651000
C       -2.266438000      0.066260000     -1.781346000
C       -2.952676000     -0.521687000      0.917192000
C       -1.447372000      1.793502000      2.697345000
O       -1.518756000     -3.449541000     -0.673856000
O       -2.297654000     -1.124909000      4.207075000
O        2.116730000     -1.054179000      4.368410000
O        3.938098000     -0.428677000      1.799912000
O       -0.050407000      4.611701000      0.670626000
O        2.087507000      2.020434000      3.601165000
O        0.040354000     -4.066427000      1.977119000
O        1.777970000     -3.395696000     -0.546875000
O        3.236722000      0.416138000     -2.434096000
O       -2.956969000      0.316081000     -2.665332000
O       -3.941487000     -0.561171000      1.507201000
O       -2.315488000      1.948334000      3.436127000
90
[H2Ru12(CO)34Cu6Br2]2-
Ru       0.000000000      2.629000000     -1.537000000
H        0.002000000      4.002000000      0.000000000
Ru       0.013000000      5.471000000     -1.421000000
Ru       2.073000000      4.084000000      0.000000000
Ru      -2.062000000      4.100000000      0.000000000
Cu       1.876000000      1.397000000      0.000000000
Cu       0.000000000      0.000000000     -1.227000000
Cu       1.877000000     -1.408000000      0.000000000
Br       3.814000000     -0.005000000      0.000000000
C        1.330000000      1.808000000     -2.589000000
C       -1.349000000      1.820000000     -2.575000000
C       -0.005000000      4.067000000     -2.969000000
C       -1.361000000      6.348000000     -2.382000000
C        1.394000000      6.340000000     -2.377000000
C        0.021000000      7.026000000      0.000000000
C        2.840000000      5.804000000      0.001000000
C        3.239000000      3.538000000      1.390000000
C       -3.242000000      3.562000000     -1.381000000
C       -2.806000000      5.830000000      0.000000000
O        2.068000000      1.420000000     -3.379000000
O       -2.097000000      1.440000000     -3.359000000
O       -0.016000000      4.105000000     -4.140000000
O       -2.153000000      6.872000000     -3.024000000
O        2.181000000      6.881000000     -3.011000000
O        0.027000000      8.193000000      0.000000000
O        3.403000000      6.805000000      0.001000000
O        4.008000000      3.332000000      2.214000000
O       -4.032000000      3.355000000     -2.184000000
O       -3.356000000      6.838000000      0.000000000
Ru       0.000000000     -2.629000000     -1.537000000
H       -0.002000000     -4.002000000      0.000000000
Ru      -0.013000000     -5.471000000     -1.421000000
Ru      -2.073000000     -4.084000000      0.000000000
Ru       2.062000000     -4.100000000      0.000000000
Cu      -1.876000000     -1.397000000      0.000000000
Cu      -1.877000000      1.408000000      0.000000000
Br      -3.814000000      0.005000000      0.000000000
C       -1.330000000     -1.808000000     -2.589000000
C        1.349000000     -1.820000000     -2.575000000
C        0.005000000     -4.067000000     -2.969000000
C        1.361000000     -6.348000000     -2.382000000
C       -1.394000000     -6.340000000     -2.377000000
C       -0.021000000     -7.026000000      0.000000000
C       -2.840000000     -5.804000000      0.001000000
C       -3.239000000     -3.538000000      1.390000000
C        3.242000000     -3.562000000     -1.381000000
C        2.806000000     -5.830000000      0.000000000
O       -2.068000000     -1.420000000     -3.379000000
O        2.097000000     -1.440000000     -3.359000000
O        0.016000000     -4.105000000     -4.140000000
O        2.153000000     -6.872000000     -3.024000000
O       -2.181000000     -6.881000000     -3.011000000
O       -0.027000000     -8.193000000      0.000000000
O       -3.403000000     -6.805000000      0.001000000
O       -4.008000000     -3.332000000      2.214000000
O        4.032000000     -3.355000000     -2.184000000
O        3.356000000     -6.838000000      0.000000000
Ru       0.000000000     -2.629000000      1.537000000
Ru      -0.013000000     -5.471000000      1.421000000
Cu       0.000000000      0.000000000      1.228000000
C       -1.330000000     -1.808000000      2.589000000
C        1.349000000     -1.820000000      2.575000000
C        0.005000000     -4.067000000      2.969000000
C        1.361000000     -6.349000000      2.382000000
C       -1.393000000     -6.340000000      2.378000000
C       -3.239000000     -3.538000000     -1.391000000
C        3.242000000     -3.562000000      1.381000000
O       -2.068000000     -1.420000000      3.379000000
O        2.097000000     -1.440000000      3.359000000
O        0.016000000     -4.105000000      4.140000000
O        2.153000000     -6.873000000      3.024000000
O       -2.179000000     -6.880000000      3.013000000
O       -4.007000000     -3.334000000     -2.216000000
O        4.032000000     -3.355000000      2.185000000
Ru       0.000000000      2.629000000      1.537000000
Ru       0.013000000      5.471000000      1.421000000
C        1.330000000      1.808000000      2.589000000
C       -1.349000000      1.820000000      2.575000000
C       -0.005000000      4.067000000      2.969000000
C       -1.361000000      6.349000000      2.382000000
C        1.393000000      6.340000000      2.378000000
C        3.239000000      3.538000000     -1.391000000
C       -3.242000000      3.562000000      1.381000000
O        2.068000000      1.420000000      3.379000000
O       -2.097000000      1.440000000      3.359000000
O       -0.016000000      4.105000000      4.140000000
O       -2.153000000      6.873000000      3.024000000
O        2.179000000      6.880000000      3.013000000
O        4.007000000      3.334000000     -2.216000000
O       -4.032000000      3.355000000      2.18500000