22
CoCr2-1
Co       1.018505000     -0.182664000      0.133578000
S       -0.483557000     -0.861814000      1.519341000
S        0.178318000     -1.285121000     -1.578158000
C       -1.486420000     -1.877761000      0.522457000
C       -1.216135000     -2.022515000     -0.820371000
H        3.287365000     -1.450863000      1.190853000
C        2.919381000     -0.516234000      0.794350000
C        2.287944000      0.527584000      1.533761000
H        3.275709000     -0.716363000     -1.392403000
H        2.086116000      0.515628000      2.595674000
C        1.933426000      1.568881000      0.637365000
H        1.403061000      2.475304000      0.889850000
C        2.311120000      1.164152000     -0.669702000
H        2.138017000      1.719251000     -1.579768000
C        2.922275000     -0.118767000     -0.563894000
Cr      -1.366495000      0.069675000     -0.426558000
C       -2.817774000      0.773582000      0.446981000
C       -0.825910000      1.768565000     -0.772651000
O       -0.499181000      2.850100000     -1.016897000
O       -3.743813000      1.199451000      0.979328000
H       -1.878689000     -2.596020000     -1.460751000
H       -2.355001000     -2.337570000      0.979182000
24
CoCr3-1
Co      -1.318032000     -0.181099000     -0.001253000
S       -0.170378000     -1.091456000     -1.574496000
S       -0.171729000     -1.109323000      1.563020000
C        1.027729000     -2.002274000     -0.698374000
C        1.026990000     -2.011018000      0.678502000
H       -3.792938000     -1.446190000      0.112706000
C       -3.314784000     -0.479275000      0.061055000
C       -2.952173000      0.219620000     -1.123301000
H       -2.983534000      0.044088000      2.207901000
H       -3.089925000     -0.138448000     -2.133684000
C       -2.305496000      1.427234000     -0.754510000
H       -1.868567000      2.150346000     -1.427503000
C       -2.273658000      1.487505000      0.666844000
H       -1.801681000      2.261756000      1.253309000
C       -2.894423000      0.315477000      1.165592000
Cr       1.235382000      0.034058000      0.000597000
C        2.492285000      0.368576000     -1.294039000
C        0.811558000      1.807389000     -0.003548000
O        0.551836000      2.932012000     -0.003947000
O        3.289238000      0.568608000     -2.095615000
H        1.758668000     -2.568806000      1.250469000
H        1.760563000     -2.552138000     -1.276352000
C        2.478221000      0.368139000      1.309007000
O        3.265341000      0.565118000      2.121176000
26
CoCr4-1
Co       1.279456000     -0.041022000     -0.000802000
S        0.141632000      1.143427000     -1.502012000
S        0.144384000      1.149786000      1.496821000
C        0.132214000      2.711376000     -0.669741000
C        0.133204000      2.714064000      0.658228000
H        3.000058000      0.159579000      2.176750000
C        2.968423000     -0.170985000      1.148831000
C        3.177343000      0.653675000      0.006053000
H        2.338088000     -2.298733000      1.339143000
H        3.431707000      1.703071000      0.009861000
C        2.974919000     -0.163087000     -1.142939000
H        3.012479000      0.173487000     -2.168682000
C        2.612001000     -1.458370000     -0.715362000
H        2.345355000     -2.289959000     -1.350550000
C        2.608549000     -1.463364000      0.710549000
Cr      -1.210282000     -0.202726000      0.002699000
C       -2.694740000      0.983721000      0.004673000
C       -0.249179000     -1.774755000     -0.009870000
O        0.044203000     -2.895805000     -0.020049000
O       -3.609280000      1.661060000     -0.002218000
H        0.117435000      3.605784000      1.273987000
H        0.115424000      3.600890000     -1.288699000
C       -2.070476000     -1.047872000     -1.378297000
O       -2.585987000     -1.570132000     -2.258867000
C       -2.053580000     -1.047904000      1.394319000
O       -2.557361000     -1.569062000      2.282313000
26
CoCr4-2
Co       1.375158000      0.009649000     -0.002324000
S        0.230723000     -1.151528000      1.540237000
S        0.237436000     -1.004433000     -1.640736000
C       -0.881875000     -2.094070000      0.589775000
C       -0.877184000     -2.032615000     -0.788141000
H        3.521361000     -1.706174000     -1.168615000
C        3.369739000     -0.799772000     -0.600449000
C        3.338771000     -0.695936000      0.777976000
H        2.965215000      0.733608000     -2.199944000
H        3.457693000     -1.510131000      1.479248000
C        2.965655000      0.652533000      1.126122000
H        2.887990000      1.052163000      2.127373000
C        2.881401000      1.396107000     -0.076290000
H        2.622116000      2.440494000     -0.158632000
C        3.016090000      0.486723000     -1.149010000
Cr      -1.338391000     -0.032425000     -0.004685000
C       -3.116109000     -0.496630000     -0.016018000
C        0.100040000      1.419411000      0.060599000
O        0.208902000      2.585416000      0.068265000
O       -4.229148000     -0.767052000     -0.008156000
H       -1.577530000     -2.604785000     -1.385427000
H       -1.588649000     -2.715243000      1.127859000
C       -1.865315000      0.923474000      1.469691000
O       -2.164472000      1.497668000      2.412066000
C       -1.883953000      1.060551000     -1.374430000
O       -2.199051000      1.734525000     -2.241882000
26
CoCr4-3
Co      -1.978192000     -0.142155000     -0.212261000
S       -0.293423000      0.223476000     -1.546384000
S       -1.092512000     -1.856989000      0.586420000
C        0.705140000     -1.193370000     -1.336717000
C        0.483758000     -1.927683000     -0.184267000
H       -4.332666000     -0.449247000     -1.631645000
C       -3.890360000      0.103350000     -0.814697000
C       -3.191519000      1.331721000     -0.925740000
H       -4.250323000     -1.237136000      0.942205000
H       -3.010674000      1.877215000     -1.840491000
C       -2.680524000      1.657519000      0.356176000
H       -2.043544000      2.497000000      0.595638000
C       -3.094172000      0.641483000      1.268552000
H       -2.806190000      0.577943000      2.307939000
C       -3.843247000     -0.318139000      0.546785000
Cr       1.779109000      0.064965000      0.014663000
C        2.420490000      1.782554000      0.172269000
C        2.979542000     -0.691801000      1.161889000
O        3.705021000     -1.212344000      1.885919000
O        2.802218000      2.862536000      0.248874000
H        1.044039000     -2.834932000      0.016623000
H        1.298119000     -1.535134000     -2.175278000
C        0.719224000      0.497490000      1.497444000
O        0.132790000      0.853511000      2.416338000
C        3.098543000     -0.092565000     -1.303249000
O        3.953412000     -0.156681000     -2.064521000
28
CoCr5-1
Co      -1.376609000     -0.141831000     -0.027357000
S       -1.610743000      1.797044000      1.007955000
S       -0.174446000      0.775090000     -1.587574000
C       -0.963166000      2.902662000     -0.159553000
C       -0.350689000      2.489094000     -1.280053000
H       -3.267446000     -0.109497000     -2.028023000
C       -2.954660000     -0.668490000     -1.160646000
C       -3.370622000     -0.438922000      0.171251000
H       -1.490590000     -2.137670000     -1.991960000
H       -4.063156000      0.337825000      0.496741000
C       -2.675411000     -1.330680000      1.021923000
H       -2.745242000     -1.380675000      2.100343000
C       -1.858388000     -2.147445000      0.201296000
H       -1.172023000     -2.906755000      0.550169000
C       -2.015505000     -1.742413000     -1.139240000
Cr       1.368777000     -0.179423000      0.020769000
C        1.666984000      1.476449000      0.906031000
C        1.154306000     -1.822378000     -0.855149000
O        1.076940000     -2.839068000     -1.374561000
O        1.935038000      2.435374000      1.462824000
H        0.051027000      3.163488000     -2.031256000
H       -1.067579000      3.958954000      0.074244000
C        0.330403000     -0.659571000      1.524741000
O       -0.003965000     -1.016611000      2.573920000
C        2.696445000      0.317834000     -1.238153000
O        3.518420000      0.610037000     -1.970729000
C        2.705655000     -0.973676000      0.996304000
O        3.529032000     -1.484609000      1.609961000
28
CoCr5-2
S       -1.056105000      1.536571000     -0.899857000
S       -1.056085000     -1.539876000     -0.895670000
C        0.334338000      0.686860000     -1.516288000
C        0.333945000     -0.691500000     -1.514679000
H       -4.770682000     -0.319286000     -1.431293000
C       -4.315653000     -0.168909000     -0.462588000
C       -4.005931000      1.091589000      0.125141000
H       -3.904368000     -2.255489000      0.219715000
H       -4.189217000      2.059556000     -0.317739000
C       -3.326756000      0.844893000      1.341087000
H       -2.890923000      1.589721000      1.990684000
C       -3.227535000     -0.568304000      1.512790000
H       -2.698693000     -1.067853000      2.311539000
C       -3.857709000     -1.193023000      0.408703000
Cr       2.052785000      0.000237000      0.104286000
C        2.104011000      1.888768000      0.170808000
C        2.099505000     -1.888284000      0.177193000
O        2.159139000     -3.025572000      0.260130000
O        2.166108000      3.026213000      0.250084000
H        0.974409000     -1.257795000     -2.181023000
H        0.974429000      1.251615000     -2.184238000
C        0.792422000      0.004782000      1.507120000
O        0.074751000      0.008212000      2.398119000
C        3.297960000     -0.003228000     -1.316486000
O        4.064843000     -0.004968000     -2.163524000
C        3.431284000      0.000261000      1.318077000
O        4.291564000      0.000089000      2.076437000
Co      -2.332492000     -0.000315000     -0.194716000
28
CoCr5-3
S        0.205669000     -1.216931000      0.523552000
S        0.968466000      1.016013000     -1.593751000
C       -0.555824000     -1.243205000     -1.072294000
C       -0.489125000     -0.016429000     -1.727254000
H        3.406757000     -0.748721000     -2.241055000
C        3.524967000     -0.696628000     -1.169427000
C        3.166846000     -1.697213000     -0.249768000
H        4.288129000      1.386533000     -0.858980000
H        2.736127000     -2.657310000     -0.492180000
C        3.383386000     -1.191932000      1.069195000
H        3.186461000     -1.716682000      1.992412000
C        3.909992000      0.116447000      0.943363000
H        4.162912000      0.777294000      1.761050000
C        3.963461000      0.446528000     -0.437764000
Cr      -1.932859000     -0.112916000     -0.002436000
C       -2.738604000     -1.783500000      0.263509000
C       -1.671724000      1.741323000     -0.155414000
O       -1.629774000      2.878324000     -0.270510000
O       -3.313405000     -2.764713000      0.397397000
H       -0.948785000      0.083871000     -2.707410000
H       -0.856424000     -2.183789000     -1.517004000
C        1.350168000      1.326398000      1.066419000
O        0.929103000      2.162228000      1.703313000
C       -3.413685000      0.215950000     -1.011327000
O       -4.325326000      0.400198000     -1.688184000
C       -2.590025000      0.274053000      1.688192000
O       -2.946183000      0.509818000      2.750909000
Co       2.032332000      0.020218000      0.105809000
22
CoFe2-1
Co       1.117180000     -0.230922000      0.001624000
S       -0.135487000     -0.972233000      1.583030000
S       -0.132534000     -0.981404000     -1.578452000
C       -1.338467000     -1.841851000      0.694695000
C       -1.337371000     -1.845708000     -0.687598000
H        3.574895000     -1.587422000     -0.008008000
C        3.119880000     -0.608172000     -0.005119000
C        2.743772000      0.143969000      1.139589000
H        2.838674000     -0.168859000     -2.173500000
H        2.851462000     -0.175882000      2.166298000
C        2.157391000      1.367448000      0.710701000
H        1.747183000      2.136281000      1.348855000
C        2.153530000      1.369792000     -0.708992000
H        1.739301000      2.140368000     -1.342405000
C        2.737081000      0.147763000     -1.145162000
Fe      -1.297044000      0.128517000     -0.001846000
H       -2.145306000     -2.307651000     -1.242829000
H       -2.147476000     -2.300449000      1.251129000
C       -0.932779000      1.831044000     -0.002332000
O       -0.705812000      2.957661000     -0.000777000
C       -2.990982000      0.509982000     -0.001775000
O       -4.104619000      0.788545000     -0.003305000
22
CoFe2-2
Co      -1.197444000     -0.082377000      0.082887000
S       -0.007788000     -1.870541000      0.228170000
S       -0.055296000      0.869140000      1.657598000
C        1.221047000     -1.494337000      1.406959000
C        1.218777000     -0.266884000      2.032681000
H       -3.839644000     -0.939943000      0.573525000
C       -3.219903000     -0.326274000     -0.063570000
C       -2.553151000     -0.747381000     -1.250269000
H       -3.189642000      1.635255000      0.994372000
H       -2.565853000     -1.747179000     -1.660605000
C       -1.826298000      0.353506000     -1.777413000
H       -1.195546000      0.339676000     -2.653066000
C       -2.022715000      1.457949000     -0.900898000
H       -1.568675000      2.433212000     -0.995914000
C       -2.886856000      1.034023000      0.148887000
Fe       1.263739000      0.028183000     -0.006537000
C        2.270533000     -0.629714000     -1.258649000
C        1.996078000      1.567898000     -0.326645000
O        2.505223000      2.574673000     -0.539789000
O        2.963257000     -1.032405000     -2.080104000
H        1.940490000      0.013790000      2.789126000
H        1.969076000     -2.251836000      1.604947000
24
CoFe3-1
Co       1.113216000      0.168701000     -0.001279000
S       -0.236527000      1.147511000     -1.487432000
S       -0.232837000      1.143309000      1.490440000
C       -0.600410000      2.680256000     -0.658104000
C       -0.598949000      2.678341000      0.666713000
H        3.290358000      1.273573000      1.345013000
C        2.998310000      0.453772000      0.705014000
C        2.999698000      0.456084000     -0.702948000
H        2.301547000     -1.094144000      2.170689000
H        3.293389000      1.277781000     -1.339709000
C        2.466432000     -0.796307000     -1.146623000
H        2.306705000     -1.087639000     -2.174903000
C        2.177622000     -1.583389000     -0.003038000
H        1.756376000     -2.578247000     -0.005101000
C        2.464140000     -0.800043000      1.143629000
Fe      -1.121082000     -0.372848000      0.000663000
C       -2.849032000      0.021653000     -0.007166000
O       -3.962933000      0.259990000     -0.015412000
H       -0.802274000      3.541145000      1.289936000
H       -0.804943000      3.545005000     -1.278214000
C       -1.029587000     -1.595804000     -1.253503000
O       -0.925018000     -2.377978000     -2.079426000
C       -1.041226000     -1.593006000      1.258441000
O       -0.944802000     -2.372113000      2.088211000
24
CoFe3-2
Co      -1.198385000      0.070701000      0.001159000
S       -0.061899000     -1.033964000     -1.604219000
S       -0.063544000     -1.059765000      1.589026000
C        1.069487000     -2.032230000     -0.701033000
C        1.069189000     -2.042593000      0.670947000
H       -3.387614000     -1.422076000      1.310829000
C       -3.197234000     -0.563125000      0.683442000
C       -3.195001000     -0.548303000     -0.700000000
H       -2.666608000      1.037218000      2.178746000
H       -3.382914000     -1.393699000     -1.346279000
C       -2.752374000      0.754445000     -1.134313000
H       -2.660521000      1.083731000     -2.159412000
C       -2.593476000      1.563389000      0.015171000
H       -2.262289000      2.590962000      0.026568000
C       -2.755705000      0.730044000      1.146552000
Fe       1.395705000     -0.069740000     -0.000349000
C        2.464332000      0.513928000      1.248691000
C        0.188911000      1.375594000      0.011067000
O        0.214908000      2.548663000      0.019967000
O        3.162524000      0.900583000      2.063238000
H        1.784131000     -2.626343000      1.238757000
H        1.784486000     -2.607186000     -1.277670000
C        2.462971000      0.532685000     -1.241343000
O        3.160057000      0.930552000     -2.051426000
24
CoFe3-3
Co      -1.793509000     -0.085560000     -0.210690000
S       -0.046744000      0.996848000     -1.006464000
S       -0.791211000     -1.882868000     -0.337956000
C        1.025733000     -0.247292000     -1.671712000
C        0.843506000     -1.443212000     -0.915795000
H       -3.932148000      0.768274000     -1.770145000
C       -3.612488000      0.637993000     -0.746142000
C       -2.927737000      1.597217000      0.035916000
H       -4.198899000     -1.478388000     -0.300012000
H       -2.621979000      2.580064000     -0.292077000
C       -2.603024000      0.997855000      1.280176000
H       -2.021731000      1.446468000      2.073202000
C       -3.135111000     -0.328181000      1.281584000
H       -3.012653000     -1.056469000      2.069958000
C       -3.754088000     -0.552014000      0.032664000
Fe       1.817396000      0.073641000      0.053370000
C        2.703809000      1.615564000     -0.038737000
C        1.370341000     -0.124703000      1.770450000
O        1.029194000     -0.261754000      2.852886000
O        3.250818000      2.614519000     -0.122187000
H        1.405844000     -2.330878000     -1.194691000
H        1.467737000     -0.125592000     -2.653371000
C        3.297906000     -0.852615000      0.031215000
O        4.250047000     -1.482189000     -0.040555000
26
CoFe4-1
Co      -1.188904000     -0.099106000     -0.028212000
S       -1.432783000      1.960282000      0.754103000
S        0.081658000      0.610860000     -1.640758000
C       -0.705506000      2.901767000     -0.494503000
C       -0.041159000      2.353314000     -1.524537000
H       -3.364714000     -0.156013000     -1.727678000
C       -2.904585000     -0.676101000     -0.901038000
C       -3.125379000     -0.419165000      0.476920000
H       -1.555521000     -2.154203000     -1.904960000
H       -3.762031000      0.356386000      0.875239000
C       -2.285697000     -1.272220000      1.237541000
H       -2.198019000     -1.294553000      2.313759000
C       -1.580746000     -2.100614000      0.319714000
H       -0.863055000     -2.862648000      0.585010000
C       -1.953916000     -1.735783000     -0.992139000
Fe       1.363031000     -0.252069000      0.084081000
C        1.529173000      1.342720000      0.918670000
C        1.269235000     -1.810121000     -0.790393000
O        1.235794000     -2.796949000     -1.359302000
O        1.784820000      2.311743000      1.449986000
H        0.419306000      2.923573000     -2.322234000
H       -0.803352000      3.979202000     -0.398360000
C        1.018967000     -1.010923000      1.630484000
O        0.859985000     -1.519141000      2.645277000
C        3.073375000     -0.160583000     -0.310099000
O        4.199951000     -0.142416000     -0.496262000
26
CoFe4-2
S       -1.268864000     -2.139701000     -0.489369000
S        0.075696000     -0.156549000      1.675800000
C        0.211033000     -2.461172000      0.192244000
C        0.918454000     -1.564504000      1.017558000
H       -3.225690000      0.472946000      2.360691000
C       -3.119889000      0.674186000      1.304452000
C       -3.637156000     -0.097406000      0.261276000
H       -1.804329000      2.496032000      1.267664000
H       -4.217802000     -1.002739000      0.369571000
C       -3.178710000      0.458037000     -0.979487000
H       -3.392294000      0.078042000     -1.967617000
C       -2.439072000      1.629741000     -0.683312000
H       -1.946816000      2.262848000     -1.406360000
C       -2.337478000      1.729758000      0.722899000
Fe       1.616531000      0.152778000      0.035942000
C        2.502878000     -0.466041000     -1.363163000
C        1.660636000      1.886180000     -0.315009000
O        1.681996000      3.007739000     -0.520223000
O        3.031337000     -0.892283000     -2.276370000
H        1.674325000     -2.007598000      1.659045000
H        0.651353000     -3.436516000     -0.007653000
C       -0.029082000      0.221058000     -1.103820000
O       -0.131098000      0.410893000     -2.267122000
C        3.060419000      0.159521000      1.142862000
O        3.975990000      0.214413000      1.815240000
Co      -1.511699000     -0.038425000      0.096891000
26
CoFe4-3
Co       1.377754000     -0.144485000     -0.001697000
S        0.030972000      0.941777000     -1.507718000
S        0.040962000      0.916806000      1.530737000
C        0.066185000      2.508377000     -0.638855000
C        0.070098000      2.497219000      0.688480000
H        3.364748000      1.525215000      1.316207000
C        3.264438000      0.656677000      0.681325000
C        3.257025000      0.653534000     -0.707982000
H        2.910890000     -0.999636000      2.161469000
H        3.350848000      1.519090000     -1.348010000
C        2.973806000     -0.686101000     -1.150825000
H        2.890091000     -1.008649000     -2.178406000
C        2.897346000     -1.515186000     -0.007258000
H        2.659759000     -2.568559000     -0.004072000
C        2.985784000     -0.681436000      1.131874000
Fe      -1.422964000     -0.173825000      0.006461000
C       -2.631321000      1.216584000     -0.000401000
C        0.067583000     -1.468280000     -0.006172000
O        0.117320000     -2.648945000     -0.013947000
O       -3.429687000      2.021582000     -0.036185000
H        0.103206000      3.390641000      1.302267000
H        0.095104000      3.412408000     -1.237030000
C       -2.168925000     -1.100342000     -1.295737000
O       -2.614764000     -1.698117000     -2.154038000
C       -2.171988000     -1.111702000      1.300105000
O       -2.621378000     -1.724937000      2.145391000
26
CoFe4-4
Co      -2.119016000      0.000105000     -0.217362000
S       -0.786165000      1.542385000     -0.801140000
S       -0.787084000     -1.547316000     -0.788827000
C        0.680479000      0.699048000     -1.302770000
C        0.680026000     -0.709100000     -1.297925000
H       -4.383976000      0.040786000     -1.770811000
C       -4.052273000      0.022757000     -0.742470000
C       -3.755511000      1.162318000      0.056263000
H       -3.851868000     -2.164510000     -0.325955000
H       -3.820149000      2.192971000     -0.260068000
C       -3.252319000      0.699571000      1.295029000
H       -2.861869000      1.315016000      2.092376000
C       -3.263545000     -0.727685000      1.274027000
H       -2.883796000     -1.372944000      2.052709000
C       -3.771857000     -1.145076000      0.021661000
Fe       2.085129000     -0.001933000      0.136064000
C        2.755485000      1.505348000      0.787149000
C        2.743711000     -1.513748000      0.788919000
O        3.181804000     -2.473021000      1.228372000
O        3.204609000      2.460885000      1.223891000
H        1.239801000     -1.262323000     -2.044888000
H        1.241425000      1.246563000     -2.053064000
C        0.865487000      0.009728000      1.459917000
O        0.162818000      0.021544000      2.355035000
C        3.351266000      0.000150000     -1.138386000
O        4.151619000      0.004454000     -1.948323000
26
CoFe4-5
S        0.729176000     -1.434649000     -1.623764000
S        0.699509000      1.660028000     -1.400656000
C       -0.760763000     -0.562467000     -1.963544000
C       -0.767925000      0.815361000     -1.875040000
H        3.090479000      2.156146000      0.233681000
C        2.974938000      1.114656000      0.498330000
C        3.290787000      0.008453000     -0.336550000
H        1.989785000      1.218783000      2.489635000
H        3.688902000      0.058113000     -1.338260000
C        2.946770000     -1.175889000      0.374651000
H        3.040018000     -2.184878000     -0.000814000
C        2.363644000     -0.803925000      1.599670000
H        1.961455000     -1.472427000      2.345629000
C        2.378592000      0.626214000      1.675844000
Fe      -1.428421000     -0.015427000      0.091798000
C       -3.165092000     -0.100402000      0.279606000
C       -0.427014000     -0.036721000      1.557105000
O       -0.279107000     -0.058129000      2.707093000
O       -4.293361000     -0.172368000      0.442690000
H       -1.554786000      1.389198000     -2.356301000
H       -1.540433000     -1.079038000     -2.515855000
C       -1.501220000     -1.827389000      0.197450000
O       -1.654861000     -2.942681000      0.341877000
C       -1.656597000      1.770182000      0.341069000
O       -1.904442000      2.857026000      0.558932000
Co       1.281555000      0.009997000      0.024072000
22
IrCr2-1
Ir       0.833992000     -0.167034000     -0.083459000
S       -0.266073000     -1.293407000      1.636340000
S       -0.818128000     -0.854777000     -1.518035000
C       -1.669866000     -1.955821000      0.821543000
C       -1.892035000     -1.808195000     -0.527995000
H        2.987085000     -0.877050000     -1.945598000
C        2.751746000     -0.180024000     -1.155130000
C        3.004263000     -0.372797000      0.231111000
H        1.802667000      1.541436000     -2.251081000
H        3.466111000     -1.240581000      0.677686000
C        2.527155000      0.789860000      0.933008000
H        2.579444000      0.952698000      1.999463000
C        2.000551000      1.703511000     -0.025450000
H        1.548165000      2.659597000      0.192912000
C        2.112540000      1.098926000     -1.315975000
Cr      -1.754703000      0.140962000      0.427968000
H       -2.767591000     -2.226687000     -1.010455000
H       -2.377569000     -2.492421000      1.445850000
C       -1.208267000      1.834850000      0.832453000
O       -0.854803000      2.904878000      1.090320000
C       -3.137217000      0.863906000     -0.534962000
O       -4.011304000      1.306017000     -1.140094000
24
IrCr3-1
Ir      -1.096936000     -0.168601000      0.000087000
S        0.251078000     -1.109272000     -1.592859000
S        0.250512000     -1.108449000      1.593560000
C        1.475917000     -1.959609000     -0.686435000
C        1.475647000     -1.959221000      0.688071000
H       -3.561293000     -0.948417000      1.347421000
C       -3.153145000     -0.174503000      0.714594000
C       -3.152550000     -0.174050000     -0.716196000
H       -2.364368000      1.333795000      2.182187000
H       -3.560208000     -0.947571000     -1.349823000
C       -2.519587000      1.035354000     -1.156735000
H       -2.362571000      1.335079000     -2.182259000
C       -2.133105000      1.777286000      0.000188000
H       -1.597226000      2.715210000      0.000663000
C       -2.520456000      1.034628000      1.156358000
Cr       1.649168000      0.091286000      0.000204000
C        2.909604000      0.427453000     -1.289827000
C        1.209766000      1.864297000     -0.001208000
O        0.937625000      2.986153000     -0.002099000
O        3.708585000      0.626184000     -2.091602000
H        2.231806000     -2.479982000      1.262954000
H        2.232243000     -2.480671000     -1.260820000
C        2.909046000      0.429765000      1.290133000
O        3.707963000      0.630055000      2.091600000
26
IrCr4-1
Ir      -1.083863000     -0.052371000     -0.107454000
S        0.421478000     -0.523166000     -1.802673000
S       -0.883899000     -2.289468000      0.603583000
C        1.228045000     -1.928116000     -1.080497000
C        0.592983000     -2.688346000     -0.138861000
H       -3.833806000     -0.752933000      0.558271000
C       -3.237077000      0.105281000      0.283825000
C       -2.980014000      0.545021000     -1.049981000
H       -2.541354000      0.891647000      2.268918000
H       -3.372506000      0.103205000     -1.953338000
C       -2.122390000      1.697819000     -0.964313000
H       -1.744973000      2.273656000     -1.796704000
C       -1.867022000      1.957557000      0.411713000
H       -1.238887000      2.747549000      0.797800000
C       -2.551190000      0.970616000      1.192230000
Cr       1.652375000      0.176493000     -0.022975000
C        3.129123000      0.551174000     -1.124312000
C        0.584423000      0.161829000      1.537481000
O        0.291245000      0.264703000      2.656823000
O        4.040920000      0.847765000     -1.746604000
H        1.025867000     -3.645831000      0.143676000
H        2.080712000     -2.319732000     -1.622747000
C        1.651328000      1.967211000      0.263807000
O        1.598582000      3.107702000      0.421499000
C        2.914085000     -0.369530000      1.201053000
O        3.665544000     -0.760395000      1.971036000
26
IrCr4-2
Ir       1.054393000     -0.008058000      0.000021000
S       -0.275695000     -1.264231000      1.517946000
S       -0.275428000     -1.263950000     -1.518526000
C       -0.426945000     -2.817303000      0.662313000
C       -0.426843000     -2.817171000     -0.663156000
H        2.968858000     -0.215004000     -2.179146000
C        2.916643000      0.114064000     -1.151188000
C        3.137914000     -0.709989000      0.000357000
H        2.356434000      2.271950000     -1.353219000
H        3.422853000     -1.750783000      0.000466000
C        2.916382000      0.114238000      1.151700000
H        2.968516000     -0.214628000      2.179729000
C        2.580054000      1.427674000      0.718770000
H        2.356243000      2.272112000      1.353306000
C        2.580178000      1.427551000     -0.718603000
Cr      -1.560916000      0.220075000     -0.000054000
C       -3.197895000     -0.734204000      0.000327000
C       -0.435536000      1.714067000     -0.000438000
O       -0.123303000      2.836353000     -0.000658000
O       -4.205836000     -1.265953000      0.000656000
H       -0.536354000     -3.702287000     -1.279641000
H       -0.536531000     -3.702521000      1.278638000
C       -2.295172000      1.161370000      1.387279000
O       -2.723925000      1.750792000      2.273059000
C       -2.295880000      1.161577000     -1.386917000
O       -2.725148000      1.751240000     -2.272284000
26
IrCr4-3
Ir      -1.568788000     -0.055344000     -0.172366000
S        0.161945000      0.614060000     -1.515146000
S       -0.597296000     -2.075895000     -0.044637000
C        1.195379000     -0.788830000     -1.658717000
C        0.973068000     -1.847470000     -0.808654000
H       -4.308537000     -0.633671000     -0.883832000
C       -3.723259000      0.005174000     -0.238750000
C       -3.226754000      1.315766000     -0.580312000
H       -3.557635000     -1.192353000      1.651412000
H       -3.372129000      1.821175000     -1.523339000
C       -2.496484000      1.804092000      0.534084000
H       -1.970553000      2.745593000      0.592974000
C       -2.535165000      0.800236000      1.563542000
H       -2.041690000      0.861971000      2.522944000
C       -3.336905000     -0.288366000      1.103971000
Cr       2.214585000      0.072371000      0.058186000
C        2.602684000      1.668066000      0.876889000
C        3.627204000     -0.832085000      0.760109000
O        4.510068000     -1.436668000      1.184235000
O        2.801863000      2.680823000      1.382336000
H        1.566989000     -2.752440000     -0.885819000
H        1.847295000     -0.839314000     -2.520986000
C        1.313493000     -0.354644000      1.650747000
O        0.883515000     -0.574637000      2.690805000
C        3.429499000      0.634785000     -1.254493000
O        4.243546000      0.980809000     -1.983829000
28
IrCr5-1
Ir      -1.141438000      0.015462000      0.021384000
S       -1.102378000     -2.073594000     -1.023543000
S        0.264998000     -0.898469000      1.613445000
C       -0.288594000     -3.077021000      0.123557000
C        0.285439000     -2.612365000      1.242696000
H       -3.347681000     -0.112703000      1.901342000
C       -2.975052000      0.481203000      1.080153000
C       -3.270974000      0.280356000     -0.306884000
H       -1.718723000      2.054130000      2.089999000
H       -3.872650000     -0.521249000     -0.710463000
C       -2.592933000      1.282956000     -1.064253000
H       -2.607735000      1.396253000     -2.137863000
C       -1.889457000      2.119408000     -0.134685000
H       -1.265995000      2.963128000     -0.394109000
C       -2.122786000      1.636824000      1.179539000
Cr       1.669010000      0.292658000     -0.004302000
C        2.108693000     -1.329769000     -0.907705000
C        1.268648000      1.893613000      0.892396000
O        1.038172000      2.882660000      1.421772000
O        2.485865000     -2.250527000     -1.460629000
H        0.785732000     -3.245739000      1.965969000
H       -0.253336000     -4.133297000     -0.127864000
C        0.568613000      0.718664000     -1.512086000
O        0.268373000      1.086345000     -2.567017000
C        3.063368000     -0.064172000      1.224018000
O        3.919276000     -0.274239000      1.947459000
C        2.916847000      1.198989000     -1.008110000
O        3.673570000      1.776515000     -1.644157000
28
IrCr5-2
Ir      -1.932111000      0.000115000     -0.154957000
S       -0.505868000      1.569485000     -0.924651000
S       -0.505170000     -1.567508000     -0.926875000
C        0.879853000      0.689359000     -1.510171000
C        0.880172000     -0.685956000     -1.511238000
H       -4.591634000     -0.003870000     -1.311379000
C       -4.089983000     -0.002456000     -0.354744000
C       -3.715602000      1.161950000      0.393585000
H       -3.870909000     -2.190518000      0.098090000
H       -3.875609000      2.186915000      0.094120000
C       -3.041975000      0.721984000      1.566278000
H       -2.602239000      1.350524000      2.326518000
C       -3.040297000     -0.721106000      1.567481000
H       -2.599051000     -1.347325000      2.328774000
C       -3.713167000     -1.164648000      0.395648000
Cr       2.615194000     -0.000162000      0.133766000
C        2.662137000      1.887259000      0.207386000
C        2.664539000     -1.887766000      0.201825000
O        2.726309000     -3.025658000      0.283247000
O        2.722436000      3.024984000      0.292305000
H        1.536808000     -1.246569000     -2.166305000
H        1.536491000      1.251336000     -2.164070000
C        1.348435000     -0.003035000      1.538586000
O        0.636399000     -0.004771000      2.432409000
C        3.859068000      0.002777000     -1.285216000
O        4.626156000      0.004598000     -2.132865000
C        3.992806000     -0.001117000      1.345044000
O        4.855542000     -0.001721000      2.101553000
28
IrCr5-3
S        0.289750000     -1.133199000     -0.730741000
S       -0.460718000      0.569905000      1.908511000
C        1.075375000     -1.483518000      0.815206000
C        0.996519000     -0.451632000      1.739032000
H       -3.491974000     -0.370364000      2.203782000
C       -3.470032000     -0.534727000      1.136215000
C       -2.939554000     -1.684395000      0.487844000
H       -4.327972000      1.364557000      0.328044000
H       -2.540906000     -2.562157000      0.973032000
C       -3.050659000     -1.471938000     -0.927882000
H       -2.731289000     -2.158720000     -1.698254000
C       -3.626528000     -0.193892000     -1.140520000
H       -3.844287000      0.251997000     -2.100231000
C       -3.877041000      0.400430000      0.146019000
Cr       2.424575000     -0.127439000     -0.021515000
C        3.297806000     -1.686688000     -0.584623000
C        2.039139000      1.647588000      0.452211000
O        1.907383000      2.745608000      0.745316000
O        3.914042000     -2.600862000     -0.897435000
H        1.495061000     -0.564479000      2.699094000
H        1.407241000     -2.491910000      1.028776000
C       -0.990041000      1.624116000     -0.883727000
O       -0.625350000      2.573912000     -1.393435000
C        3.896568000      0.089911000      1.032621000
O        4.803774000      0.197800000      1.731990000
C        3.072694000      0.592105000     -1.599216000
O        3.432180000      1.035022000     -2.593433000
Ir      -1.654830000      0.076705000     -0.085004000
22
IrFe2-1
Ir      -0.916647000     -0.195672000      0.000165000
S        0.524240000     -0.962388000     -1.602464000
S        0.525881000     -0.961367000      1.601732000
C        1.746032000     -1.786497000     -0.690237000
C        1.746587000     -1.786288000      0.688664000
H       -3.376186000     -1.067468000     -1.350736000
C       -2.995461000     -0.283290000     -0.713789000
C       -2.399378000      0.947898000     -1.151799000
H       -3.378056000     -1.073288000      1.344426000
H       -2.259385000      1.255246000     -2.177684000
C       -2.052435000      1.710677000      0.003809000
H       -1.572815000      2.678536000      0.006216000
C       -2.400810000      0.942831000      1.155510000
H       -2.261556000      1.245316000      2.182942000
C       -2.996520000     -0.286358000      0.711397000
Fe       1.694671000      0.189277000     -0.000973000
C        1.345148000      1.902837000     -0.002277000
C        3.400309000      0.550265000      0.001423000
O        4.514974000      0.826262000      0.003673000
O        1.118118000      3.029634000     -0.003026000
H        2.571101000     -2.215751000      1.245702000
H        2.569789000     -2.216558000     -1.247921000
22
IrFe2-2
S       -0.440539000     -1.804861000      0.622180000
S       -0.410112000      0.048735000     -1.914799000
C       -1.692714000     -1.946797000     -0.595001000
C       -1.688785000     -1.133742000     -1.702306000
H        3.721394000     -1.030597000     -0.507473000
C        3.150189000     -0.245808000     -0.035625000
C        2.644269000     -0.248965000      1.303536000
H        2.949486000      1.289585000     -1.651320000
H        2.762231000     -1.049314000      2.019788000
C        1.962141000      0.984557000      1.541981000
H        1.487222000      1.282769000      2.464259000
C        2.023068000      1.755591000      0.332380000
H        1.605381000      2.739723000      0.183586000
C        2.745221000      0.986676000     -0.634425000
Fe      -1.684909000      0.056394000      0.009180000
C       -2.550814000      0.107086000      1.518283000
C       -2.352432000      1.625144000     -0.331109000
O       -2.799761000      2.665575000     -0.538155000
O       -3.133058000      0.166146000      2.514727000
H       -2.429342000     -1.199142000     -2.489487000
H       -2.452153000     -2.698337000     -0.418822000
Ir       0.932409000     -0.086482000     -0.043587000
24
IrFe3-1
Ir      -0.940656000     -0.129737000     -0.000627000
S        0.588636000     -1.141374000     -1.494261000
S        0.585351000     -1.147211000      1.492563000
C        1.049459000     -2.658405000     -0.664479000
C        1.049262000     -2.660407000      0.657767000
H       -3.397750000     -1.418678000      1.025378000
C       -3.048149000     -0.519632000      0.540871000
C       -2.950613000     -0.303663000     -0.858440000
H       -2.519461000      0.826543000      2.264483000
H       -3.203659000     -1.018334000     -1.627877000
C       -2.441119000      1.024741000     -1.082414000
H       -2.286258000      1.492734000     -2.043105000
C       -2.237402000      1.631935000      0.196053000
H       -1.870644000      2.631886000      0.375335000
C       -2.576115000      0.672484000      1.196813000
Fe       1.505362000      0.402503000      0.001921000
C        3.254927000      0.052549000      0.010951000
O        4.379295000     -0.132897000      0.017705000
H        1.319046000     -3.504424000      1.282002000
H        1.319702000     -3.500170000     -1.291519000
C        1.410594000      1.629941000     -1.256031000
O        1.311026000      2.412755000     -2.081332000
C        1.390573000      1.634081000      1.253442000
O        1.276906000      2.421481000      2.072826000
24
IrFe3-2
Ir      -0.967658000     -0.032952000     -0.000703000
S        0.321059000      1.118779000      1.640871000
S        0.322164000      1.131532000     -1.632345000
C        1.487350000      2.042219000      0.692424000
C        1.487645000      2.047576000     -0.675802000
H       -3.497424000      1.411769000     -1.320679000
C       -3.245364000      0.573792000     -0.686110000
C       -3.244049000      0.567026000      0.694359000
H       -2.668770000     -1.026766000     -2.179749000
H       -3.494811000      1.398802000      1.337546000
C       -2.716831000     -0.714855000      1.145037000
H       -2.664898000     -1.048142000      2.171213000
C       -2.527780000     -1.534905000     -0.006850000
H       -2.218309000     -2.570013000     -0.012185000
C       -2.719014000     -0.703599000     -1.150258000
Fe       1.767389000      0.040423000      0.000641000
C        2.821783000     -0.572440000     -1.241882000
C        0.524097000     -1.389949000     -0.007037000
O        0.508806000     -2.567526000     -0.013107000
O        3.512905000     -0.972485000     -2.056875000
H        2.229543000      2.602925000     -1.238649000
H        2.228815000      2.593324000      1.259975000
C        2.818516000     -0.584607000      1.239849000
O        3.507501000     -0.992756000      2.052633000
24
IrFe3-3
Ir      -1.444019000     -0.078840000     -0.125412000
S        0.423596000      1.020131000     -0.993938000
S       -0.256264000     -1.931507000     -0.275941000
C        1.504709000     -0.226806000     -1.647983000
C        1.362279000     -1.419018000     -0.884134000
H       -4.050674000     -1.209759000     -0.728151000
C       -3.593567000     -0.399986000     -0.178633000
C       -3.306025000      0.916153000     -0.703397000
H       -3.234033000     -1.287028000      1.842145000
H       -3.517983000      1.258025000     -1.705332000
C       -2.718130000      1.681004000      0.338709000
H       -2.362635000      2.697655000      0.256939000
C       -2.578128000      0.839168000      1.481281000
H       -2.137381000      1.121600000      2.426191000
C       -3.163055000     -0.443694000      1.171679000
Fe       2.325905000      0.108540000      0.061737000
C        3.196591000      1.663284000     -0.022401000
C        1.909128000     -0.128049000      1.784223000
O        1.598266000     -0.300089000      2.870313000
O        3.740890000      2.665599000     -0.090735000
H        1.930251000     -2.296727000     -1.184110000
H        1.925496000     -0.106167000     -2.639530000
C        3.819279000     -0.793546000      0.018305000
O        4.771734000     -1.425266000     -0.035131000
26
IrFe4-1
Ir       0.999311000     -0.031705000     -0.032685000
S        0.837100000     -2.215454000      0.771677000
S       -0.500919000     -0.677365000     -1.675062000
C       -0.060470000     -3.038490000     -0.450819000
C       -0.637006000     -2.416000000     -1.490961000
H        3.455364000     -0.116843000     -1.612836000
C        2.972105000      0.435457000     -0.821247000
C        3.071886000      0.165084000      0.581698000
H        1.874810000      2.071394000     -1.907632000
H        3.606381000     -0.664320000      1.022227000
C        2.307721000      1.138730000      1.295098000
H        2.199002000      1.211295000      2.366615000
C        1.740840000      2.029486000      0.321763000
H        1.117003000      2.884397000      0.538944000
C        2.145198000      1.602541000     -0.972642000
Fe      -1.661634000      0.400390000      0.062465000
C       -2.113300000     -1.169527000      0.855752000
C       -1.271247000      1.927825000     -0.795076000
O       -1.044136000      2.897613000     -1.349705000
O       -2.516149000     -2.097744000      1.368173000
H       -1.202985000     -2.928647000     -2.259774000
H       -0.153379000     -4.112814000     -0.319579000
C       -1.162219000      1.049853000      1.628189000
O       -0.918913000      1.507377000      2.649968000
C       -3.374700000      0.670197000     -0.262142000
O       -4.487351000      0.892864000     -0.395793000
26
IrFe4-2
Ir      -1.731916000      0.003732000     -0.173501000
S       -0.249444000      1.579254000     -0.817408000
S       -0.250446000     -1.572033000     -0.825730000
C        1.210649000      0.705841000     -1.289561000
C        1.210050000     -0.697826000     -1.294170000
H       -4.249928000     -0.369846000     -1.560115000
C       -3.850288000     -0.200768000     -0.570977000
C       -3.625419000      1.084435000      0.035050000
H       -3.539855000     -2.280104000      0.207458000
H       -3.822021000      2.042920000     -0.421484000
C       -3.062817000      0.862090000      1.320613000
H       -2.751953000      1.620740000      2.023384000
C       -2.959776000     -0.562940000      1.521568000
H       -2.559888000     -1.046482000      2.400625000
C       -3.485893000     -1.213946000      0.369470000
Fe       2.616488000     -0.001184000      0.164338000
C        3.279211000      1.505163000      0.822245000
C        3.275587000     -1.517588000      0.802682000
O        3.721904000     -2.476556000      1.236285000
O        3.728780000      2.456417000      1.269357000
H        1.785718000     -1.240780000     -2.036272000
H        1.786423000      1.253624000     -2.028034000
C        1.403533000     -0.006816000      1.499359000
O        0.720583000     -0.010077000      2.408844000
C        3.890954000      0.006956000     -1.100018000
O        4.699211000      0.012747000     -1.902750000
26
IrFe4-3
S        0.811758000     -2.263186000      0.530171000
S       -0.484710000     -0.244257000     -1.646297000
C       -0.703576000     -2.513268000     -0.105383000
C       -1.388204000     -1.597673000     -0.925263000
H        2.897363000      1.095126000     -2.355460000
C        2.915561000      1.008293000     -1.278246000
C        3.554853000      0.000275000     -0.547448000
H        1.718991000      2.803875000     -0.615810000
H        4.117063000     -0.826449000     -0.956004000
C        3.254182000      0.214667000      0.850678000
H        3.614239000     -0.381380000      1.676615000
C        2.507749000      1.420675000      0.962780000
H        2.146904000      1.855130000      1.883695000
C        2.236116000      1.892139000     -0.356716000
Fe      -2.034430000      0.199401000     -0.042999000
C       -2.947846000     -0.306185000      1.383640000
C       -1.992256000      1.949545000      0.201741000
O       -1.950000000      3.081982000      0.335201000
O       -3.488029000     -0.659961000      2.321063000
H       -2.159636000     -2.025406000     -1.559201000
H       -1.176725000     -3.466841000      0.120224000
C       -0.393736000      0.290610000      1.118308000
O       -0.304882000      0.553117000      2.274826000
C       -3.483586000      0.202997000     -1.146058000
O       -4.407994000      0.268689000     -1.806730000
Ir       1.251375000     -0.070681000     -0.067028000
26
IrFe4-4
S       -0.371290000      1.003607000     -1.512466000
S       -0.371341000      1.003404000      1.512835000
C       -0.533125000      2.580459000     -0.662511000
C       -0.533200000      2.580374000      0.663053000
H        3.441767000      1.595190000      1.325870000
C        3.294007000      0.732659000      0.691882000
C        3.292674000      0.727763000     -0.699539000
H        2.934660000     -0.928718000      2.181501000
H        3.439098000      1.585954000     -1.339741000
C        2.961501000     -0.610690000     -1.150546000
H        2.932071000     -0.943761000     -2.177425000
C        2.854349000     -1.441549000      0.003882000
H        2.644266000     -2.501203000      0.007650000
C        2.963158000     -0.602725000      1.152313000
Fe      -1.827924000     -0.194403000      0.000016000
C       -3.148306000      1.096478000      0.000026000
C       -0.259828000     -1.439099000      0.000191000
O       -0.180953000     -2.623755000      0.000191000
O       -4.046865000      1.790732000     -0.000004000
H       -0.628941000      3.469397000      1.276904000
H       -0.628803000      3.469535000     -1.276293000
C       -2.510645000     -1.179277000     -1.293001000
O       -2.916189000     -1.814696000     -2.145094000
C       -2.510855000     -1.179796000      1.292544000
O       -2.917044000     -1.816446000      2.143408000
Ir       1.175896000     -0.060758000      0.000227000
26
IrFe4-5
Ir       1.019267000     -0.000163000      0.004880000
S        0.235698000     -1.592799000     -1.610501000
S        0.236593000      1.584716000     -1.618042000
C       -1.228399000     -0.690749000     -2.021638000
C       -1.228075000      0.681604000     -2.024727000
H        2.999555000      2.180142000      0.068545000
C        2.890160000      1.152212000      0.384137000
C        3.227217000     -0.000824000     -0.395473000
H        2.033904000      1.358639000      2.439642000
H        3.632005000     -0.003092000     -1.395776000
C        2.890359000     -1.150481000      0.389212000
H        3.000000000     -2.179767000      0.078164000
C        2.370011000     -0.716687000      1.636994000
H        2.034092000     -1.347953000      2.445625000
C        2.369882000      0.723812000      1.633833000
Fe      -1.733718000      0.000537000      0.086960000
C       -3.418961000      0.002028000      0.550034000
C       -0.547957000      0.003226000      1.478036000
O       -0.432859000      0.005657000      2.642437000
O       -4.512284000      0.002911000      0.884711000
H       -2.039291000      1.228402000     -2.497721000
H       -2.039818000     -1.239325000     -2.492218000
C       -1.856905000     -1.808362000      0.307683000
O       -2.044782000     -2.901320000      0.551395000
C       -1.855425000      1.810351000      0.300179000
O       -2.042004000      2.904515000      0.539464000
22
RhCr2-1
Rh      -0.961505000     -0.210417000     -0.105679000
S        0.704552000     -0.839385000     -1.532678000
S        0.122473000     -1.330833000      1.616929000
C        1.757906000     -1.821622000     -0.550198000
C        1.524440000     -1.982597000      0.796523000
H       -3.574220000     -1.302874000      0.681881000
C       -3.134127000     -0.436237000      0.210682000
C       -2.892471000     -0.273133000     -1.171624000
H       -2.718261000      0.928610000      1.948739000
H       -3.112833000     -0.992621000     -1.946501000
C       -2.261214000      1.004340000     -1.359257000
H       -1.951318000      1.423888000     -2.305522000
C       -2.172185000      1.648701000     -0.092119000
H       -1.739219000      2.619006000      0.101534000
C       -2.667431000      0.745931000      0.884974000
Cr       1.584612000      0.119814000      0.420387000
C        2.945190000      0.902389000     -0.537054000
C        1.007645000      1.797822000      0.866980000
O        0.645375000      2.854633000      1.157698000
O        3.801028000      1.379888000     -1.138798000
H        2.240337000     -2.515133000      1.416240000
H        2.642383000     -2.233886000     -1.022790000
22
RhCr2-2
Rh       1.083102000     -0.213542000     -0.055159000
S       -0.305006000     -1.675173000      1.006082000
S       -0.540150000     -0.040209000     -1.680350000
C       -1.636156000     -1.964065000     -0.067267000
C       -1.761120000     -1.196618000     -1.217419000
H        3.358071000     -0.413618000     -1.930078000
C        3.105173000     -0.039887000     -0.949011000
C        3.197266000     -0.755734000      0.268119000
H        2.386586000      2.046110000     -1.366816000
H        3.540465000     -1.773541000      0.383579000
C        2.748210000      0.105561000      1.327801000
H        2.714822000     -0.148710000      2.377330000
C        2.405616000      1.363842000      0.761245000
H        2.034802000      2.227579000      1.293306000
C        2.578375000      1.260634000     -0.649849000
Cr      -1.567137000      0.152139000      0.376860000
H       -2.613680000     -1.299620000     -1.878923000
H       -2.375743000     -2.698994000      0.226548000
C       -1.155882000      1.973748000      0.342092000
O       -0.870520000      3.080486000      0.225752000
C       -3.386747000      0.392716000      0.340541000
O       -4.531921000      0.497486000      0.297166000
24
RhCr3-1
Rh      -1.253187000     -0.203979000     -0.000031000
S        0.088681000     -1.122994000     -1.595826000
S        0.088720000     -1.123837000      1.595264000
C        1.304741000     -1.980478000     -0.688202000
C        1.304759000     -1.980819000      0.687115000
H       -3.689578000     -1.057579000      1.347053000
C       -3.313881000     -0.269133000      0.711463000
C       -3.314278000     -0.269595000     -0.710361000
H       -2.557275000      1.252917000      2.177776000
H       -3.690369000     -1.058441000     -1.345219000
C       -2.710186000      0.952674000     -1.151013000
H       -2.558466000      1.251522000     -2.178027000
C       -2.360248000      1.712917000     -0.000332000
H       -1.856053000      2.668413000     -0.000781000
C       -2.709552000      0.953396000      1.151041000
Cr       1.445949000      0.075151000      0.000013000
C        2.701648000      0.439305000     -1.295817000
C        0.981447000      1.844063000      0.000729000
O        0.704750000      2.963922000      0.001157000
O        3.493891000      0.657672000     -2.097444000
H        2.069564000     -2.497637000      1.255226000
H        2.069520000     -2.497012000     -1.256604000
C        2.702069000      0.438206000      1.295764000
O        3.494576000      0.655822000      2.097327000
26
RhCr4-1
Rh       1.217276000     -0.017902000     -0.000679000
S       -0.118592000     -1.283484000      1.459648000
S       -0.105663000     -1.177059000     -1.564224000
C       -0.245447000     -2.809636000      0.554460000
C       -0.237725000     -2.762528000     -0.771661000
H        3.305856000     -0.730488000     -1.876183000
C        3.173836000     -0.163759000     -0.965516000
C        3.268778000     -0.680619000      0.353928000
H        2.677987000      1.888347000     -1.724548000
H        3.513798000     -1.695890000      0.627552000
C        2.972039000      0.397801000      1.256565000
H        2.937540000      0.327815000      2.334229000
C        2.725060000      1.563223000      0.492687000
H        2.446023000      2.531160000      0.882341000
C        2.820019000      1.218548000     -0.889449000
Cr      -1.385428000      0.238012000      0.011447000
C       -2.975153000     -0.794651000      0.117054000
C       -0.314260000      1.755436000     -0.132399000
O        0.024799000      2.860417000     -0.232495000
O       -3.953066000     -1.374318000      0.187125000
H       -0.325275000     -3.629224000     -1.417554000
H       -0.340315000     -3.718832000      1.137764000
C       -2.059205000      1.175421000      1.433539000
O       -2.448743000      1.762730000      2.338636000
C       -2.263711000      1.123558000     -1.336237000
O       -2.790497000      1.670215000     -2.194814000
26
RhCr4-2
Rh       1.274665000     -0.025886000     -0.000227000
S        0.022919000     -1.170207000      1.630995000
S        0.022182000     -1.166305000     -1.633612000
C       -1.125436000     -2.082220000      0.685888000
C       -1.125582000     -2.080824000     -0.690166000
H        3.725396000     -1.547263000     -1.331702000
C        3.515644000     -0.702838000     -0.690316000
C        3.515461000     -0.704351000      0.688969000
H        3.017134000      0.933537000     -2.170644000
H        3.725034000     -1.550186000      1.328556000
C        3.065865000      0.601884000      1.143831000
H        3.016463000      0.928768000      2.172735000
C        2.919067000      1.429668000      0.001572000
H        2.636441000      2.471936000      0.002665000
C        3.066151000      0.604384000     -1.142445000
Cr      -1.515237000     -0.004439000     -0.000219000
C       -3.308071000     -0.418701000     -0.000085000
C       -0.093910000      1.452771000      0.001266000
O        0.068848000      2.612811000      0.002510000
O       -4.428175000     -0.656629000      0.000081000
H       -1.869066000     -2.641224000     -1.247126000
H       -1.868856000     -2.643742000      1.241800000
C       -2.034247000      1.016509000      1.433738000
O       -2.335637000      1.636828000      2.345366000
C       -2.035174000      1.020099000     -1.431210000
O       -2.337160000      1.642676000     -2.341105000
26
RhCr4-3
Rh      -1.833590000     -0.135855000     -0.194253000
S       -0.057806000      0.246939000     -1.591034000
S       -0.825051000     -2.003910000      0.463627000
C        0.965434000     -1.155790000     -1.409450000
C        0.739867000     -1.978294000     -0.324966000
H       -4.504218000     -0.668512000     -1.167690000
C       -3.969107000      0.008482000     -0.517155000
C       -3.375440000      1.250189000     -0.910110000
H       -4.057718000     -1.028629000      1.468880000
H       -3.382763000      1.668925000     -1.905627000
C       -2.735708000      1.801330000      0.228387000
H       -2.165837000      2.718626000      0.261194000
C       -2.949956000      0.909391000      1.334367000
H       -2.556673000      1.039938000      2.332759000
C       -3.735380000     -0.183477000      0.878950000
Cr       2.001990000      0.079585000      0.031726000
C        2.449400000      1.835522000      0.329079000
C        3.344291000     -0.622468000      1.043153000
O        4.178483000     -1.103705000      1.672714000
O        2.690680000      2.945593000      0.500108000
H        1.336941000     -2.872034000     -0.171556000
H        1.605630000     -1.424713000     -2.240059000
C        1.016063000      0.214052000      1.625968000
O        0.513532000      0.363035000      2.645632000
C        3.282891000      0.158087000     -1.331445000
O        4.132310000      0.227481000     -2.098468000
28
RhCr5-1
Rh      -1.299304000      0.031309000      0.022147000
S       -1.314727000     -2.040758000     -1.017181000
S        0.088307000     -0.881318000      1.601211000
C       -0.531022000     -3.056205000      0.136768000
C        0.060170000     -2.596408000      1.250883000
H       -3.453593000     -0.070513000      1.941204000
C       -3.105208000      0.519084000      1.106090000
C       -3.427742000      0.301932000     -0.268891000
H       -1.826461000      2.093498000      2.072517000
H       -4.036566000     -0.504236000     -0.651986000
C       -2.766390000      1.294639000     -1.047599000
H       -2.796732000      1.391179000     -2.122758000
C       -2.049357000      2.139567000     -0.145849000
H       -1.428302000      2.978397000     -0.427125000
C       -2.253062000      1.669913000      1.175069000
Cr       1.512048000      0.280522000     -0.014689000
C        1.928861000     -1.352707000     -0.906274000
C        1.117184000      1.883859000      0.882275000
O        0.896638000      2.874167000      1.412703000
O        2.275640000     -2.290939000     -1.449124000
H        0.528769000     -3.240274000      1.986578000
H       -0.536713000     -4.118036000     -0.095227000
C        0.442947000      0.721024000     -1.531239000
O        0.115554000      1.072339000     -2.580234000
C        2.885006000     -0.103419000      1.232632000
O        3.730396000     -0.327467000      1.963714000
C        2.795392000      1.171724000     -0.989466000
O        3.578168000      1.737370000     -1.604327000
28
RhCr5-2
S       -0.784771000      1.564171000     -0.955904000
S       -0.784785000     -1.564346000     -0.955730000
C        0.598184000      0.688161000     -1.539584000
C        0.598180000     -0.688409000     -1.539498000
H       -4.841461000     -0.000531000     -1.375943000
C       -4.354298000     -0.000231000     -0.411405000
C       -3.980680000      1.159789000      0.336963000
H       -4.129149000     -2.185764000      0.034717000
H       -4.129316000      2.185579000      0.033471000
C       -3.326878000      0.719459000      1.515815000
H       -2.886941000      1.347587000      2.276762000
C       -3.326798000     -0.718731000      1.516209000
H       -2.886807000     -1.346393000      2.277510000
C       -3.980570000     -1.159789000      0.337611000
Cr       2.326469000      0.000016000      0.132402000
C        2.376629000      1.887789000      0.203997000
C        2.376381000     -1.887739000      0.204633000
O        2.441083000     -3.025071000      0.290188000
O        2.441457000      3.025141000      0.289188000
H        1.269333000     -1.249860000     -2.179977000
H        1.269317000      1.249525000     -2.180161000
C        1.045051000      0.000325000      1.523024000
O        0.318890000      0.000379000      2.405646000
C        3.581454000     -0.000324000     -1.277275000
O        4.355813000     -0.000594000     -2.118175000
C        3.693741000      0.000168000      1.354312000
O        4.550247000      0.000304000      2.117921000
Rh      -2.201103000     -0.000041000     -0.193441000
28
RhCr5-3
Rh       1.894798000      0.087551000      0.109631000
S       -0.045074000     -1.124705000      0.700043000
S        0.715024000      0.708594000     -1.835766000
C       -0.793991000     -1.424323000     -0.872599000
C       -0.720978000     -0.349744000     -1.746598000
H        3.820066000     -0.029235000     -2.124855000
C        3.743999000     -0.345504000     -1.094668000
C        3.173279000     -1.571614000     -0.643031000
H        4.566763000      1.398987000      0.023921000
H        2.785723000     -2.360882000     -1.269310000
C        3.240437000     -1.580158000      0.784341000
H        2.874682000     -2.366479000      1.429032000
C        3.800476000     -0.353450000      1.210520000
H        3.977876000     -0.056250000      2.234057000
C        4.112173000      0.419023000      0.038399000
Cr      -2.173198000     -0.129864000      0.017445000
C       -3.018038000     -1.726332000      0.520951000
C       -1.835952000      1.673044000     -0.386176000
O       -1.733352000      2.785997000     -0.630054000
O       -3.619313000     -2.660875000      0.799833000
H       -1.207943000     -0.424183000     -2.716622000
H       -1.113207000     -2.424999000     -1.136108000
C        1.222251000      1.617716000      0.958122000
O        0.842241000      2.550188000      1.478592000
C       -3.644873000      0.089446000     -1.039061000
O       -4.550113000      0.200344000     -1.739998000
C       -2.839974000      0.515670000      1.618426000
O       -3.210107000      0.913732000      2.627582000
28
RhCr5-4
Rh       1.350906000     -0.028162000     -0.057228000
S        0.724355000     -1.934222000      1.218953000
S        0.625462000     -1.360857000     -1.865446000
C       -0.789166000     -2.129512000      0.344822000
C       -0.813710000     -1.898673000     -1.013904000
H        3.831793000     -0.370446000     -1.609631000
C        3.474648000      0.164680000     -0.741400000
C        3.440829000     -0.339838000      0.583036000
H        2.747913000      2.102837000     -1.595331000
H        3.787385000     -1.312968000      0.899035000
C        2.862405000      0.671550000      1.430982000
H        2.707975000      0.594446000      2.497245000
C        2.536169000      1.773919000      0.614238000
H        2.060726000      2.687079000      0.943280000
C        2.887575000      1.460145000     -0.739096000
Cr      -1.552369000      0.103166000      0.096770000
C       -3.240662000     -0.626430000      0.488561000
C       -0.188276000      1.343484000     -0.626037000
O       -0.000551000      2.358507000     -1.157733000
O       -4.262720000     -1.068851000      0.732791000
H       -1.621937000     -2.302228000     -1.618960000
H       -1.563266000     -2.733331000      0.810089000
C       -1.109544000      0.173532000      1.960425000
O       -0.943301000      0.336473000      3.074805000
C       -2.132101000      0.208018000     -1.705029000
O       -2.540274000      0.330429000     -2.762403000
C       -2.335366000      1.735754000      0.428433000
O       -2.832954000      2.746864000      0.627635000
22
RhFe2-1
Rh      -1.057718000     -0.243254000     -0.000013000
S        0.385850000     -0.971568000     -1.608439000
S        0.385977000     -0.972528000      1.607881000
C        1.596522000     -1.803152000     -0.690695000
C        1.596568000     -1.803552000      0.689485000
H       -3.489598000     -1.187950000      1.347120000
C       -3.139700000     -0.389917000      0.709044000
C       -3.140530000     -0.390768000     -0.706901000
H       -2.437379000      1.158726000      2.175601000
H       -3.491057000     -1.189682000     -1.343523000
C       -2.573406000      0.852091000     -1.147749000
H       -2.439532000      1.155893000     -2.176041000
C       -2.264611000      1.634253000     -0.000602000
H       -1.820081000      2.618864000     -0.001516000
C       -2.572255000      0.853585000      1.147840000
Fe       1.512481000      0.175723000     -0.000015000
C        3.215261000      0.568137000      0.000537000
C        1.124301000      1.883611000     -0.000126000
O        0.886849000      3.006833000     -0.000335000
O        4.323818000      0.862397000      0.000932000
H        2.431556000     -2.226475000      1.237282000
H        2.431445000     -2.225805000     -1.238799000
22
RhFe2-2
Rh       1.098133000     -0.077872000     -0.099579000
S       -0.269939000     -1.913049000      0.009645000
S       -0.258277000      0.657742000     -1.798609000
C       -1.527977000     -1.661598000     -1.178747000
C       -1.527046000     -0.535678000     -1.968577000
H        3.708685000      0.415757000     -1.399481000
C        3.227530000      0.425997000     -0.432559000
C        3.145092000     -0.661273000      0.472307000
H        2.410588000      2.512454000     -0.291305000
H        3.551792000     -1.649944000      0.316393000
C        2.409238000     -0.228612000      1.624602000
H        2.179979000     -0.827976000      2.493573000
C        2.058796000      1.140724000      1.437692000
H        1.499346000      1.755540000      2.126675000
C        2.533447000      1.535357000      0.153242000
Fe      -1.498950000      0.038973000      0.039771000
C       -2.328332000     -0.394334000      1.511432000
C       -2.253669000      1.605120000      0.170638000
O       -2.761385000      2.628533000      0.277673000
O       -2.886907000     -0.655341000      2.478953000
H       -2.285646000     -0.343998000     -2.717868000
H       -2.292689000     -2.425691000     -1.250741000
24
RhFe3-1
Rh      -1.080857000     -0.177148000      0.000545000
S        0.464624000     -1.146511000     -1.495410000
S        0.464145000     -1.150846000      1.494941000
C        0.903390000     -2.666155000     -0.664061000
C        0.903982000     -2.667666000      0.659347000
H       -3.506362000     -1.412470000      1.146565000
C       -3.180354000     -0.539458000      0.600839000
C       -3.118754000     -0.405371000     -0.801834000
H       -2.613375000      0.896811000      2.234440000
H       -3.384999000     -1.161661000     -1.525944000
C       -2.610326000      0.906633000     -1.106981000
H       -2.463901000      1.312978000     -2.097263000
C       -2.398077000      1.592421000      0.121608000
H       -2.034461000      2.603343000      0.234318000
C       -2.695169000      0.686309000      1.177665000
Fe       1.321688000      0.401301000      0.001184000
C        3.071563000      0.074362000      0.005902000
O        4.195373000     -0.112269000      0.009334000
H        1.156358000     -3.519948000      1.280083000
H        1.155404000     -3.516778000     -1.287181000
C        1.218389000      1.626892000     -1.262307000
O        1.117670000      2.406896000     -2.089415000
C        1.207198000      1.629863000      1.260370000
O        1.098790000      2.413663000      2.083066000
24
RhFe3-2
Rh      -1.116939000      0.024699000      0.000536000
S        0.165977000     -1.103005000     -1.640701000
S        0.166856000     -1.131896000      1.621351000
C        1.345426000     -2.013808000     -0.703568000
C        1.345823000     -2.025896000      0.667502000
H       -3.615399000     -1.418754000      1.315017000
C       -3.371463000     -0.576569000      0.682807000
C       -3.370526000     -0.562275000     -0.695993000
H       -2.805230000      1.020989000      2.181361000
H       -3.613674000     -1.391205000     -1.345789000
C       -2.867753000      0.731162000     -1.135051000
H       -2.802816000      1.066024000     -2.160541000
C       -2.692532000      1.542397000      0.015666000
H       -2.372089000      2.573906000      0.026500000
C       -2.869251000      0.707526000      1.149065000
Fe       1.582249000     -0.023979000     -0.000528000
C        2.644318000      0.570273000      1.250468000
C        0.358793000      1.407340000      0.013488000
O        0.304126000      2.578323000      0.024870000
O        3.339031000      0.957317000      2.067503000
H        2.105099000     -2.564485000      1.224113000
H        2.104219000     -2.542599000     -1.270142000
C        2.641187000      0.595111000     -1.242086000
O        3.333620000      0.998729000     -2.053009000
24
RhFe3-3
Rh      -1.674419000     -0.112695000     -0.185927000
S        0.197279000      0.960718000     -1.058893000
S       -0.481455000     -1.946203000     -0.235244000
C        1.284270000     -0.306475000     -1.656098000
C        1.123901000     -1.476726000     -0.863567000
H       -4.318873000     -1.255131000     -0.647803000
C       -3.840552000     -0.425189000     -0.148077000
C       -3.564455000      0.860356000     -0.732866000
H       -3.390625000     -1.242733000      1.878482000
H       -3.807521000      1.162816000     -1.740842000
C       -2.922905000      1.656611000      0.248248000
H       -2.564139000      2.666429000      0.111118000
C       -2.752181000      0.864411000      1.418977000
H       -2.272184000      1.178008000      2.334848000
C       -3.350327000     -0.421789000      1.177751000
Fe       2.070664000      0.102772000      0.056320000
C        2.956432000      1.639589000     -0.098424000
C        1.612667000     -0.005646000      1.782131000
O        1.272505000     -0.079045000      2.870637000
O        3.511772000      2.631362000     -0.213278000
H        1.709885000     -2.359799000     -1.108837000
H        1.734832000     -0.222095000     -2.638229000
C        3.558920000     -0.812293000      0.096946000
O        4.507274000     -1.452016000      0.101357000
26
RhFe4-1
Rh       1.130650000     -0.030396000     -0.032000000
S        1.006906000     -2.204826000      0.771604000
S       -0.349794000     -0.671970000     -1.671684000
C        0.141048000     -3.033633000     -0.469356000
C       -0.447327000     -2.414757000     -1.505686000
H        3.519187000     -0.076619000     -1.700341000
C        3.079058000      0.460514000     -0.873492000
C        3.225304000      0.142996000      0.509409000
H        1.953599000      2.126776000     -1.870622000
H        3.767255000     -0.704395000      0.904084000
C        2.495009000      1.097509000      1.277116000
H        2.417203000      1.130661000      2.353632000
C        1.904736000      2.019663000      0.358331000
H        1.290875000      2.868548000      0.623958000
C        2.256245000      1.629775000     -0.960207000
Fe      -1.502254000      0.387672000      0.057649000
C       -1.952372000     -1.191077000      0.832984000
C       -1.111477000      1.921008000     -0.792501000
O       -0.891343000      2.895025000     -1.341804000
O       -2.353569000     -2.130331000      1.325710000
H       -0.986079000     -2.936373000     -2.288366000
H        0.080696000     -4.113295000     -0.359258000
C       -0.998258000      1.024713000      1.627598000
O       -0.755378000      1.465851000      2.656303000
C       -3.216597000      0.671547000     -0.246950000
O       -4.328387000      0.900982000     -0.373232000
26
RhFe4-2
S        0.996713000     -2.286781000      0.485230000
S       -0.298775000     -0.222007000     -1.675642000
C       -0.515194000     -2.513008000     -0.161564000
C       -1.199641000     -1.575618000     -0.963023000
H        3.314366000      0.738005000     -2.354386000
C        3.216684000      0.814081000     -1.280873000
C        3.749736000     -0.064548000     -0.339977000
H        1.945663000      2.659420000     -1.023386000
H        4.338336000     -0.945994000     -0.551536000
C        3.314748000      0.362614000      0.970774000
H        3.584824000     -0.097432000      1.910312000
C        2.589484000      1.572408000      0.816282000
H        2.144923000      2.147533000      1.615268000
C        2.446535000      1.814115000     -0.573292000
Fe      -1.814793000      0.204414000     -0.031731000
C       -2.741030000     -0.334935000      1.376013000
C       -1.773899000      1.952133000      0.249237000
O       -1.733141000      3.080486000      0.408195000
O       -3.294630000     -0.709327000      2.296948000
H       -1.984957000     -1.989291000     -1.590228000
H       -0.996480000     -3.469920000      0.035294000
C       -0.189502000      0.228683000      1.127536000
O       -0.060813000      0.433333000      2.285489000
C       -3.261912000      0.249813000     -1.138590000
O       -4.179812000      0.328552000     -1.805250000
Rh       1.422268000     -0.095895000     -0.092176000
26
RhFe4-3
S       -0.192666000      0.994626000     -1.531591000
S       -0.192936000      0.994603000      1.531906000
C       -0.315744000      2.563161000     -0.663147000
C       -0.315878000      2.563155000      0.663429000
H        3.604717000      1.563141000      1.326480000
C        3.450990000      0.703914000      0.689147000
C        3.449550000      0.699045000     -0.696715000
H        3.063600000     -0.952476000      2.175538000
H        3.601894000      1.553881000     -1.340293000
C        3.107802000     -0.638457000     -1.143184000
H        3.060526000     -0.967569000     -2.171233000
C        3.007974000     -1.468125000      0.003992000
H        2.780611000     -2.524068000      0.007814000
C        3.109718000     -0.630484000      1.145172000
Fe      -1.609502000     -0.212072000     -0.000011000
C       -2.905352000      1.106469000      0.000094000
C       -0.080876000     -1.466228000      0.000243000
O        0.029553000     -2.642721000      0.000201000
O       -3.780349000      1.828466000      0.000158000
H       -0.380771000      3.460745000      1.269315000
H       -0.380524000      3.460737000     -1.269063000
C       -2.322073000     -1.171508000     -1.299352000
O       -2.748107000     -1.787211000     -2.154917000
C       -2.322299000     -1.172046000      1.298815000
O       -2.748936000     -1.788835000      2.153297000
Rh       1.321477000     -0.073759000      0.000351000
26
RhFe4-4
Rh      -1.983373000      0.003428000     -0.212178000
S       -0.510607000      1.574350000     -0.846048000
S       -0.512361000     -1.567157000     -0.854723000
C        0.948011000      0.706340000     -1.313532000
C        0.947227000     -0.698508000     -1.317638000
H       -4.460775000     -0.416393000     -1.640881000
C       -4.088818000     -0.224644000     -0.644733000
C       -3.882888000      1.070317000     -0.061629000
H       -3.764252000     -2.282544000      0.175330000
H       -4.068477000      2.018581000     -0.544163000
C       -3.353082000      0.879188000      1.237478000
H       -3.056425000      1.655092000      1.927875000
C       -3.242566000     -0.535425000      1.468211000
H       -2.849364000     -0.998142000      2.361851000
C       -3.729431000     -1.212666000      0.318586000
Fe       2.341054000     -0.000802000      0.160587000
C        2.993398000      1.509526000      0.819503000
C        2.993582000     -1.515255000      0.809385000
O        3.438484000     -2.470200000      1.253267000
O        3.438178000      2.461526000      1.269746000
H        1.538203000     -1.243143000     -2.047038000
H        1.539324000      1.254968000     -2.039656000
C        1.111597000     -0.005399000      1.479715000
O        0.413171000     -0.008576000      2.377593000
C        3.630203000      0.002965000     -1.089207000
O        4.448951000      0.005305000     -1.881238000
26
RhFe4-5
Rh      -1.164229000     -0.000730000     -0.013284000
S       -0.415091000      1.626376000     -1.578026000
S       -0.401702000     -1.525507000     -1.663514000
C        1.066147000      0.754060000     -1.969893000
C        1.072830000     -0.620738000     -2.007439000
H       -3.233544000     -2.087890000     -0.199655000
C       -3.083418000     -1.114457000      0.246201000
C       -3.364062000      0.133826000     -0.376038000
H       -2.214478000     -1.615132000      2.245480000
H       -3.766528000      0.278555000     -1.367264000
C       -2.987796000      1.163388000      0.546534000
H       -3.062743000      2.227343000      0.370822000
C       -2.483971000      0.552477000      1.717614000
H       -2.110382000      1.061932000      2.593284000
C       -2.528295000     -0.869379000      1.530244000
Fe       1.564017000     -0.001202000      0.120277000
C        3.272509000      0.022332000      0.499393000
C        0.450049000     -0.089359000      1.536276000
O        0.272130000     -0.166881000      2.682922000
O        4.382097000      0.050764000      0.772895000
H        1.897247000     -1.152140000     -2.476172000
H        1.887393000      1.317024000     -2.406184000
C        1.640947000      1.805089000      0.386888000
O        1.788404000      2.895940000      0.662317000
C        1.711973000     -1.816346000      0.248731000
O        1.906884000     -2.917928000      0.434849000
