16
MnS4-1Q
S       -0.321443000     -1.015983000     -1.646205000
C        0.884494000     -1.844486000     -0.693805000
C        0.884579000     -1.845814000      0.690241000
S       -0.321187000     -1.019171000      1.644422000
H        1.667714000     -2.359501000     -1.238323000
H        1.667847000     -2.361879000      1.233696000
Mn      -1.926126000     -0.368278000     -0.000219000
Mn       1.040708000      0.137742000      0.000089000
C        2.225722000      0.525305000      1.271754000
C       -3.534223000      0.600285000      0.000624000
C        2.225181000      0.528081000     -1.271254000
C        0.344426000      1.796351000      0.002060000
O        2.995595000      0.756867000      2.082808000
O       -0.108085000      2.844929000      0.003300000
O       -4.519404000      1.197530000      0.000941000
O        2.994508000      0.761786000     -2.082213000
16
MnS4-2Q
S        0.186725000     -1.114549000     -1.613194000
C        1.566187000     -1.668848000     -0.693802000
C        1.566263000     -1.668840000      0.693558000
S        0.186887000     -1.114607000      1.613124000
H        2.427577000     -2.020702000     -1.250310000
H        2.427721000     -2.020689000      1.249964000
Mn      -1.255856000     -0.341825000      0.000072000
Mn       1.299428000      0.284233000     -0.000129000
C        3.059747000      0.947304000      0.000193000
C        0.413949000      1.864090000     -0.000319000
C       -2.514927000      0.191998000      1.209168000
C       -2.515245000      0.191804000     -1.208797000
O        4.137105000      1.307483000      0.000345000
O       -0.131389000      2.871776000     -0.000527000
O       -3.338732000      0.535711000      1.923430000
O       -3.339264000      0.535361000     -1.922887000
16
MnS4-3T
C        0.935127000      1.723844000      0.962632000
C        0.544584000      0.749791000      1.856794000
H        1.817786000      2.328472000      1.133446000
H        1.109769000      0.556796000      2.761616000
S        0.033447000      2.027224000     -0.503054000
S       -0.885799000     -0.234357000      1.573668000
C       -3.139990000     -0.523879000     -0.272806000
C        0.360272000     -1.162291000     -1.359140000
C        2.469875000      0.265021000     -0.848796000
O       -4.055685000     -1.227436000     -0.230467000
O       -0.036730000     -1.801352000     -2.219648000
O        3.443111000      0.543886000     -1.377554000
C        1.745567000     -1.532377000      0.803666000
O        2.257389000     -2.404790000      1.333834000
Mn      -1.747652000      0.569107000     -0.314325000
Mn       0.961764000     -0.152077000     -0.002807000
16
MnS4-4T
S       -0.907847000     -0.673015000     -1.645919000
C       -2.325544000     -1.024939000     -0.692964000
C       -2.325576000     -1.025051000      0.692727000
S       -0.907919000     -0.673287000      1.645803000
H       -3.252084000     -1.199486000     -1.231665000
H       -3.252142000     -1.199682000      1.231357000
Mn      -1.579195000      0.822380000      0.000051000
Mn       0.712271000     -0.235078000      0.000020000
C        1.481792000     -1.827737000     -0.000059000
C        1.792680000      0.395724000     -1.279116000
C       -0.425715000      2.184244000      0.000174000
O        1.930977000     -2.878895000     -0.000584000
O        2.481575000      0.802210000     -2.095060000
O        0.266960000      3.108804000      0.000254000
C        1.792624000      0.395504000      1.279304000
O        2.481490000      0.801753000      2.095390000
18
MnS5-1Q
C        0.924388000      2.142707000      0.675817000
C        0.925656000      2.142107000     -0.675225000
H        1.409259000      2.941859000      1.227281000
H        1.411544000      2.940747000     -1.226528000
S        0.256192000      0.829523000      1.657036000
S        0.259442000      0.827907000     -1.656459000
Mn       1.905162000      0.037091000      0.001675000
Mn      -1.121603000     -0.264896000     -0.000401000
C       -2.067647000      1.336777000     -0.001940000
C       -2.138280000     -0.922092000     -1.325087000
C       -2.141536000     -0.920515000      1.322454000
C       -0.141204000     -1.817235000      0.002677000
O        0.393335000     -2.825835000      0.005074000
C        3.644576000     -0.695259000     -0.000261000
O       -2.627775000      2.321335000     -0.002871000
O       -2.778831000     -1.325905000     -2.177286000
O       -2.784754000     -1.322829000      2.173367000
O        4.711070000     -1.134927000     -0.002339000
18
MnS5-2T
S       -1.856978000     -0.840002000      0.533859000
C       -0.819910000      0.092125000     -0.524549000
C        0.463583000      0.421369000     -0.152242000
S        1.112643000     -0.079789000      1.394799000
H       -1.227984000      0.395818000     -1.481766000
H        1.113020000      0.996023000     -0.802625000
Mn       0.285337000     -1.683116000     -0.221579000
Mn      -0.572884000     -1.273206000      2.374388000
C        0.371790000     -1.660012000      3.887670000
C       -1.866874000     -2.226772000      3.239580000
C        0.448850000     -3.268896000      0.614414000
C        1.898314000     -1.819372000     -0.964924000
C       -0.470755000     -2.426347000     -1.652895000
O        0.915113000     -1.930776000      4.856835000
O       -2.640760000     -2.829821000      3.827080000
O       -0.956136000     -2.884733000     -2.578873000
O        0.563315000     -4.287214000      1.118802000
O        2.929318000     -1.889279000     -1.449973000
18
MnS5-3Q
Mn      -1.041991000     -0.260437000     -0.077354000
Mn       1.151425000      1.028770000      0.434301000
S        0.773060000     -1.148611000      1.184131000
S        3.327874000      0.661839000     -0.187693000
C        2.086675000     -1.813276000      0.192250000
C        3.097377000     -1.076539000     -0.294287000
H        3.891929000     -1.590051000     -0.829093000
H        2.066230000     -2.889696000      0.067293000
C       -1.844616000      0.021664000      1.559840000
C       -1.743560000     -1.899432000     -0.245037000
C       -0.343292000      2.246040000      0.041985000
C       -2.383623000      0.576064000     -0.918951000
C       -0.113633000     -0.428271000     -1.651913000
O       -2.160146000     -2.955245000     -0.338467000
O       -1.056267000      3.117167000     -0.164261000
O       -2.341150000      0.189418000      2.569177000
O       -3.236277000      1.114745000     -1.453873000
O        0.438726000     -0.553301000     -2.638600000
18
MnS5-4Q
Mn      -0.920558000     -0.266128000     -0.009522000
Mn       1.632894000      0.247573000      0.216279000
S        0.253829000      0.969149000     -1.700529000
S       -0.020930000      1.259321000      1.623878000
C        0.764915000      2.383245000     -0.775300000
C        0.659547000      2.505006000      0.562024000
H        1.045062000      3.384738000      1.066831000
H        1.242299000      3.167040000     -1.354971000
C       -2.270542000      0.954618000     -0.206439000
C       -1.608694000     -1.298394000     -1.301687000
C        0.437344000     -1.662738000      0.144349000
C       -1.802588000     -1.113354000      1.300452000
C        3.278883000     -0.736568000      0.005444000
O        0.714108000     -2.774800000      0.243174000
O       -2.054191000     -1.943194000     -2.130604000
O       -3.098075000      1.721842000     -0.331112000
O        4.230360000     -1.342894000     -0.169381000
O       -2.364115000     -1.652742000      2.134493000
18
MnS5-5T
C        0.233216000      0.183998000     -0.166144000
C        0.090958000     -0.459323000      1.059207000
H        1.039698000      0.885588000     -0.346136000
H        0.782583000     -0.279999000      1.874398000
S       -0.886508000     -0.115296000     -1.462552000
S       -1.214268000     -1.574190000      1.335248000
Mn      -2.415361000     -1.575703000     -0.601173000
Mn       0.349588000     -1.882206000     -0.449825000
C       -3.042539000     -1.837523000     -2.259052000
C       -0.123338000     -3.400528000     -1.323833000
O       -3.435528000     -2.010278000     -3.317717000
C        2.194351000     -2.114267000     -0.312985000
O        3.323003000     -2.184565000     -0.190211000
C       -3.721812000     -0.475707000     -0.190699000
C       -3.311896000     -3.004037000      0.003355000
O       -4.529207000      0.279262000      0.102573000
O       -3.876750000     -3.919693000      0.387477000
O       -0.435191000     -4.351535000     -1.876931000
18
MnS5-6Q
Mn      -1.751833000     -2.040644000      0.712446000
Mn       0.872937000     -2.336804000      0.272737000
S       -0.102759000     -0.318094000      0.691226000
S        1.215600000     -1.645260000     -1.827044000
C       -0.210174000      0.447268000     -0.880252000
C        0.403049000     -0.120599000     -1.928819000
H        0.412647000      0.358872000     -2.903065000
H       -0.710918000      1.407350000     -0.923040000
C       -2.782846000     -2.748220000      2.264459000
C       -3.170222000     -2.226437000     -0.692332000
C        2.304590000     -3.399736000      0.082804000
C        0.863774000     -2.588226000      2.051766000
C       -0.134635000     -3.696302000     -0.144408000
O       -3.959128000     -2.310535000     -1.502639000
O       -0.784810000     -4.595396000     -0.470401000
O        3.226704000     -4.059989000     -0.034652000
O       -3.351962000     -3.148186000      3.162257000
O        0.889986000     -2.730062000      3.186958000
18
MnS5-7S
C       -1.243970000      2.051513000      0.652990000
C       -1.483745000      1.770455000     -0.676059000
H       -1.896165000      2.713011000      1.213031000
H       -2.330045000      2.204135000     -1.197092000
S        0.072706000      1.289793000      1.508363000
S       -0.488553000      0.645881000     -1.558480000
Mn       1.133635000      0.021450000     -0.087442000
Mn      -1.520692000     -0.015024000      0.431491000
C        2.092994000     -0.751415000      1.216831000
C       -1.020897000     -1.724232000      0.585457000
O        2.706179000     -1.246557000      2.043723000
C       -3.109919000     -0.481344000     -0.230436000
O       -4.146520000     -0.747529000     -0.633329000
C        2.450219000      1.090813000     -0.552837000
C        1.649291000     -1.241025000     -1.248481000
O        3.266098000      1.832915000     -0.855256000
O        1.973278000     -2.050571000     -1.986007000
O       -0.729993000     -2.830403000      0.643357000
18
MnS5-8Q
S        2.888070000      1.003563000      0.952490000
C        1.982987000      1.875860000     -0.224909000
C        0.603831000      2.029120000     -0.095687000
S       -0.150285000      1.475615000      1.394129000
H        2.465747000      2.240199000     -1.128114000
H        0.018299000      2.542750000     -0.849994000
Mn      -1.668135000      0.042534000      0.310413000
Mn       1.033749000     -0.011203000     -0.091269000
C        2.260555000     -0.721743000     -1.187592000
C       -2.683946000     -1.473604000      1.092016000
C       -3.117706000      0.796198000     -0.843084000
C       -0.087968000     -0.412372000     -1.401135000
C        0.927567000     -1.501361000      0.917079000
O        3.042706000     -1.160406000     -1.890707000
O        0.873666000     -2.410031000      1.604285000
O       -3.943707000      1.270982000     -1.460481000
O       -0.636184000     -0.714025000     -2.375485000
O       -3.250942000     -2.348167000      1.544719000
18
MnS5-9S
S       -0.567326000     -0.161237000     -1.596625000
C        0.588607000      1.146810000     -1.687591000
C        0.783800000      1.979115000     -0.603917000
S       -0.128718000      1.752629000      0.863186000
H        1.158885000      1.260239000     -2.602395000
H        1.499390000      2.792081000     -0.627229000
Mn       1.238364000      0.000154000     -0.028715000
Mn      -1.508864000      0.025803000      0.369022000
C       -3.052988000      0.799531000      0.092229000
C       -2.258242000     -1.588934000      0.230147000
C        0.915673000     -1.345092000      1.113501000
C        2.654356000      0.561195000      0.901094000
C        2.278635000     -1.006955000     -1.072826000
O       -4.034863000      1.337993000     -0.159678000
O       -2.748783000     -2.620842000      0.147343000
O        2.950249000     -1.634335000     -1.749790000
O        0.740339000     -2.193899000      1.859436000
O        3.565796000      0.931392000      1.480332000
18
MnS5-10T
C       -1.180768000      0.686889000     -1.985320000
C       -1.180790000     -0.687348000     -1.985126000
H       -1.901257000      1.272320000     -2.543920000
H       -1.901291000     -1.272910000     -2.543578000
S        0.040902000      1.573288000     -1.086558000
S        0.040866000     -1.573519000     -1.086124000
Mn       1.346402000      0.000017000     -0.112683000
Mn      -1.450318000      0.000059000      0.004651000
C        2.550624000     -1.294405000      0.173220000
C        2.550304000      1.294747000      0.173495000
C       -2.350673000      1.401497000      0.761947000
C        0.902004000     -0.000230000      1.581565000
C       -2.350781000     -1.401246000      0.762056000
O        3.319578000     -2.124753000      0.324706000
O        3.318852000      2.125417000      0.325511000
O       -2.904230000      2.302872000      1.183569000
O        0.601766000     -0.000629000      2.689933000
O       -2.904387000     -2.302537000      1.183806000
18
MnS5-11Q
Mn       0.745611000     -0.505074000     -0.034481000
Mn      -1.872042000      0.270322000     -0.231026000
S        1.990767000      1.089259000      1.215795000
S       -0.134674000      1.329515000     -1.339417000
C        1.284339000      2.571736000      0.636291000
C        0.400962000      2.703643000     -0.355645000
H        0.045709000      3.672027000     -0.688940000
H        1.638274000      3.460577000      1.152684000
C        2.153845000     -0.369293000     -1.237544000
C        1.555503000     -1.834685000      0.856194000
C       -0.187337000     -1.678122000     -1.008979000
C       -0.315064000     -0.262796000      1.448663000
C       -3.687856000     -0.080700000      0.144437000
O        2.076545000     -2.680349000      1.414281000
O        3.028920000     -0.238193000     -1.944901000
O       -4.795508000     -0.267486000      0.373026000
O       -0.859207000     -0.147386000      2.452613000
O       -0.756632000     -2.449445000     -1.638595000
18
MnS5-12S
S       -0.058522000      1.583972000      1.209113000
C        1.287449000      0.688385000      1.865685000
C        1.287283000     -0.691048000      1.864793000
S       -0.058921000     -1.585436000      1.207076000
H        2.125894000      1.255274000      2.253931000
H        2.125592000     -1.258645000      2.252296000
Mn       1.131067000     -0.000018000     -0.129569000
Mn      -1.531069000     -0.000126000      0.459490000
C       -2.523375000      1.274871000     -0.306948000
C       -2.524102000     -1.274098000     -0.307689000
C        0.217090000      0.001223000     -1.679191000
O       -3.156617000      2.086254000     -0.807319000
O       -3.157887000     -2.084865000     -0.808374000
O       -0.291398000      0.002064000     -2.702979000
C        2.233354000      1.279249000     -0.706679000
C        2.232911000     -1.278892000     -0.708395000
O        2.951064000      2.092967000     -1.060679000
O        2.950335000     -2.092385000     -1.063492000
18
MnS5-13S
S       -0.153752000     -1.588338000     -1.103452000
C        1.189009000     -0.690969000     -1.777036000
C        1.188999000      0.690214000     -1.777291000
S       -0.153828000      1.587802000     -1.104121000
H        1.984585000     -1.263423000     -2.240144000
H        1.984558000      1.262506000     -2.240629000
Mn       1.230269000     -0.000039000      0.175909000
Mn      -1.438828000     -0.000035000     -0.105020000
C       -2.622970000      1.295122000      0.296477000
C       -2.623302000     -1.294875000      0.296543000
C       -0.621060000     -0.000004000      1.408969000
C        2.402204000     -1.269285000      0.605100000
O       -3.369571000      2.121351000      0.542535000
C        2.401707000      1.269782000      0.604791000
O        3.164311000      2.087332000      0.839543000
O       -3.370177000     -2.120870000      0.542540000
O        0.195031000      0.000013000      2.245869000
O        3.165226000     -2.086396000      0.840064000
18
MnS5-14T
S       -1.911381000     -1.494640000      0.282558000
C       -1.555956000      0.079037000     -0.412077000
C       -0.321257000      0.654397000     -0.230088000
S        0.915486000     -0.177527000      0.698898000
H       -2.354104000      0.566928000     -0.958781000
H       -0.068206000      1.632462000     -0.621592000
Mn      -0.078705000     -1.176890000     -1.274399000
Mn      -0.016867000     -2.138400000      1.342207000
C        1.320908000     -2.293776000      2.522897000
C       -0.999997000     -3.382872000      2.174553000
C        0.709712000     -3.359515000      0.316382000
C       -1.041426000     -2.051021000     -2.562337000
O        2.164620000     -2.366195000      3.289026000
C        1.474938000     -0.873045000     -2.192440000
O        2.446279000     -0.633310000     -2.736192000
O       -1.643230000     -4.154415000      2.717703000
O        1.185848000     -4.159726000     -0.355852000
O       -1.687663000     -2.569493000     -3.343465000
18
MnS5-15Q
C        0.902412000     -0.692994000      1.454876000
C        0.902368000      0.693040000      1.454868000
H        0.310343000     -1.176639000      2.227253000
H        0.310243000      1.176664000      2.227217000
S        2.045227000     -1.776506000      0.660697000
S        2.045109000      1.776593000      0.660653000
Mn       2.241446000      0.000025000     -0.805108000
Mn      -1.077898000     -0.000022000      0.055716000
C       -2.124111000      0.000048000      1.559929000
C       -1.098264000      1.851661000     -0.032232000
C        0.208362000     -0.000084000     -1.494548000
C       -2.466423000     -0.000041000     -1.072480000
C       -1.098267000     -1.851704000     -0.032084000
O       -2.774541000      0.000110000      2.495187000
O       -1.183991000      2.979582000     -0.125310000
O        0.166580000     -0.000154000     -2.673538000
O       -3.337969000     -0.000037000     -1.807662000
O       -1.183969000     -2.979633000     -0.125083000
20
MnS6-1S
S       -0.096274000     -1.005468000      1.567964000
C        1.050511000     -1.978981000      0.689928000
C        1.050499000     -1.979429000     -0.688642000
S       -0.096310000     -1.006487000     -1.567268000
H        1.764280000     -2.560068000      1.262389000
H        1.764257000     -2.560885000     -1.260742000
Mn       1.409262000     -0.008212000      0.000006000
Mn      -1.393267000     -0.028285000      0.000041000
C       -2.824886000     -1.049562000      0.000389000
C       -2.059535000      1.043540000      1.275393000
C        2.635600000      0.244607000     -1.272260000
C        2.635746000      0.245362000      1.271985000
O        3.427024000      0.386546000     -2.082232000
O        3.427314000      0.387755000      2.081749000
O       -2.477690000      1.730813000      2.085897000
O       -3.716027000     -1.766277000      0.000622000
C       -2.059531000      1.042600000     -1.276107000
O       -2.477662000      1.729218000     -2.087185000
C        0.942562000      1.726695000     -0.000475000
O        0.682931000      2.838902000     -0.000753000
20
MnS6-2Q
S       -1.324516000     -0.352498000      0.447796000
C       -0.304055000      1.005328000     -0.077661000
C        1.031399000      0.965814000      0.035494000
S        1.871973000     -0.446584000      0.711076000
H       -0.811339000      1.833821000     -0.560209000
H        1.657136000      1.761275000     -0.355400000
Mn       0.364210000     -1.373439000     -1.023827000
Mn       0.117520000     -1.173296000      2.228674000
C        0.116958000      0.566331000      2.872231000
C       -1.304259000     -1.552519000      3.252913000
C        0.101619000     -2.921558000      1.644524000
C        0.264750000     -0.777715000     -2.948102000
C        0.702696000     -3.300378000     -1.458491000
O        0.148395000     -0.463949000     -4.034381000
O        0.959984000     -4.377354000     -1.721976000
O        0.064030000     -4.043819000      1.448976000
O       -2.222784000     -1.780806000      3.889775000
O        0.110917000      1.610564000      3.314565000
C        1.340540000     -1.633995000      3.456161000
O        2.137826000     -1.915224000      4.221862000
20
MnS6-3T
S       -1.318156000     -1.461581000      0.787157000
C       -1.072143000     -0.024200000     -0.178918000
C        0.162250000      0.595469000     -0.196104000
S        1.495548000     -0.034796000      0.748731000
H       -1.902142000      0.336076000     -0.775586000
H        0.348468000      1.473132000     -0.804597000
Mn       0.371147000     -1.361778000     -0.918154000
Mn       0.404705000     -1.354704000      2.346169000
C       -0.510420000     -0.347856000      3.693347000
C        0.522112000     -3.210841000      2.539342000
C        1.497366000     -0.806818000     -2.183337000
C       -0.767378000     -1.968706000     -2.146416000
O        2.209904000     -0.433467000     -2.994566000
O       -1.507184000     -2.340288000     -2.934017000
O        0.578849000     -4.334752000      2.707691000
O       -1.089423000      0.241721000      4.470425000
C        1.882846000     -1.313850000      3.389786000
O        2.825525000     -1.293715000      4.037998000
C        1.191197000     -2.954679000     -0.738507000
O        1.707928000     -3.960367000     -0.585444000
20
MnS6-4T
S       -1.307278000     -0.663129000      0.504206000
C       -0.394287000      0.615851000     -0.262767000
C        0.996299000      0.638290000     -0.156174000
S        1.823157000     -0.610379000      0.746035000
H       -0.935691000      1.371373000     -0.820503000
H        1.591741000      1.412352000     -0.626574000
Mn       0.399328000     -1.080480000     -1.128663000
Mn       0.133783000     -1.218772000      2.348949000
C        0.069050000      0.567874000      2.808392000
C       -1.264272000     -1.590452000      3.411929000
C        0.208030000     -2.973122000      1.777447000
C        0.531607000     -0.450300000     -2.875483000
C        0.450423000     -2.880535000     -1.457256000
O        0.610631000      0.003184000     -3.917519000
O        0.480622000     -4.003873000     -1.655881000
O        0.250993000     -4.065285000      1.468402000
O       -2.166500000     -1.818528000      4.071717000
O        0.030825000      1.669724000      3.077215000
C        1.360261000     -1.546887000      3.618123000
O        2.154276000     -1.746905000      4.412406000
20
MnS6-5T
C        1.014292000     -1.934773000      0.707974000
C        1.011927000     -1.949164000     -0.667898000
H        1.700060000     -2.545335000      1.284158000
H        1.695332000     -2.572180000     -1.233470000
S       -0.085179000     -0.899801000      1.596372000
S       -0.091191000     -0.933796000     -1.574401000
Mn      -1.509737000     -0.008266000      0.004864000
Mn       1.495434000     -0.009315000     -0.001676000
C        2.734655000      0.181358000      1.263165000
C        2.730490000      0.153205000     -1.274508000
C        1.105716000      1.749187000     -0.020937000
C       -2.949008000     -1.421991000      0.015541000
C       -2.182840000      1.216527000      1.200388000
C       -2.200246000      1.176761000     -1.218118000
O        3.533959000      0.284084000      2.072714000
O        3.527235000      0.238037000     -2.088632000
O        0.856720000      2.862782000     -0.033347000
O       -3.618781000     -2.332856000      0.021323000
O       -2.624398000      1.996713000      1.907060000
O       -2.650459000      1.934732000     -1.943562000
22
MnS7-1S
C       -0.834562000      1.744092000      0.692732000
C       -0.834517000      1.744909000     -0.690876000
H       -1.328994000      2.511524000      1.276764000
H       -1.328928000      2.513021000     -1.274034000
S       -0.015764000      0.440350000      1.528753000
S       -0.015673000      0.442176000     -1.528423000
Mn       1.763584000     -0.066972000     -0.000034000
Mn      -1.826832000      0.046217000     -0.000140000
C       -3.065623000      0.249624000     -1.269177000
C       -1.999113000     -1.751128000     -0.001314000
C        2.948072000     -0.383661000     -1.315146000
O       -3.852273000      0.404198000     -2.083298000
O       -2.113315000     -2.885277000     -0.001403000
O        3.683424000     -0.576633000     -2.165079000
C        1.243264000     -1.840709000     -0.001032000
C        2.185093000      1.726982000      0.000880000
O        2.430178000      2.835574000      0.001446000
C        2.947901000     -0.384947000      1.314914000
O        3.683113000     -0.578718000      2.164776000
C       -3.065192000      0.247399000      1.269683000
O       -3.851574000      0.400445000      2.084369000
O        0.969220000     -2.942269000     -0.001765000
22
MnS7-2S
S       -0.000016000      1.147720000     -1.522172000
C       -0.000020000      2.706965000     -0.663193000
C       -0.000022000      2.707097000      0.662646000
S       -0.000024000      1.148015000      1.521940000
H       -0.000014000      3.601381000     -1.274911000
H       -0.000020000      3.601630000      1.274193000
Mn       1.271160000     -0.151787000      0.000024000
Mn      -1.271189000     -0.151797000      0.000018000
C       -2.623173000      1.051394000      0.000114000
O       -3.458347000      1.822402000      0.000189000
C        2.076356000     -1.064961000      1.324837000
C        2.623065000      1.051504000      0.000049000
O        3.458059000      1.822689000      0.000009000
C        2.076578000     -1.065088000     -1.324565000
C        0.000002000     -1.706373000     -0.000196000
C       -2.076533000     -1.065056000     -1.324645000
O       -2.591969000     -1.623062000     -2.174506000
O        2.591833000     -1.622876000      2.174654000
O        2.592159000     -1.623176000     -2.174242000
C       -2.076275000     -1.065060000      1.324838000
O       -2.591542000     -1.623114000      2.174773000
O        0.000002000     -2.858827000     -0.000368000
22
MnS7-3S
C       -0.090036000     -2.166451000      0.912083000
C       -0.735747000     -1.066096000      1.458977000
H       -0.535483000     -3.150381000      1.050982000
H       -1.399443000     -1.236456000      2.301651000
S        1.381309000     -2.114943000      0.091533000
S        0.009250000      0.520989000      1.308959000
Mn       1.868629000      0.139642000      0.020876000
Mn      -1.879419000      0.039174000     -0.049220000
C       -2.396808000      1.472934000     -0.997928000
C       -3.198716000     -1.052255000     -0.562406000
C        1.956205000      1.900232000     -0.303807000
O       -2.706363000      2.398935000     -1.587582000
O       -4.020562000     -1.784525000     -0.865059000
O        1.996470000      3.020804000     -0.523530000
C       -0.891632000     -0.496549000     -1.514514000
C        3.147943000      0.224762000      1.229741000
O        3.943196000      0.244983000      2.050703000
C        3.051210000     -0.216645000     -1.280743000
O        3.784050000     -0.443398000     -2.126419000
C       -2.912877000      0.667721000      1.352651000
O       -3.559503000      1.064888000      2.196638000
O       -0.389978000     -0.774966000     -2.496779000
22
MnS7-4S
S        0.007086000      0.796419000      1.559842000
C       -0.328869000      2.498189000      1.290872000
C       -1.392232000      2.836080000      0.555237000
S       -2.369614000      1.643856000     -0.254204000
H        0.312972000      3.209819000      1.797493000
H       -1.686254000      3.871583000      0.414338000
Mn      -1.413127000     -0.315174000      0.167684000
Mn       1.400046000     -0.035336000     -0.086150000
C        1.813507000     -1.449118000      1.038350000
O        2.145166000     -2.298152000      1.713198000
C        1.011925000      1.378453000     -1.230103000
C       -2.981804000     -1.007517000     -0.360865000
O       -3.981915000     -1.446557000     -0.684810000
C       -1.103784000     -1.795453000      1.130006000
C        2.168120000     -0.927833000     -1.452440000
C        2.904100000      0.774191000      0.396650000
O        3.842554000      1.320155000      0.745525000
C       -0.788961000     -0.928381000     -1.370395000
O       -0.586197000     -1.303786000     -2.439395000
O        0.858186000      2.238455000     -1.951192000
O        2.656685000     -1.493605000     -2.311143000
O       -0.973386000     -2.720849000      1.787282000
22
MnS7-5S
C        0.780619000     -1.755964000      1.109387000
C       -0.017359000     -2.587111000      0.319673000
H        1.561162000     -2.230999000      1.696125000
H        0.318376000     -3.611193000      0.159854000
S        0.088736000     -0.275800000      1.801608000
S       -1.457739000     -2.138981000     -0.390658000
Mn      -1.352316000      0.173645000      0.094900000
Mn       1.424363000      0.038593000      0.014199000
C        0.222626000     -0.038686000     -1.496142000
C       -2.805737000      0.039406000      1.125036000
O       -3.715554000     -0.071601000      1.802825000
C        1.727729000      1.746547000     -0.462130000
C       -2.385082000      0.484663000     -1.345281000
O       -3.052568000      0.674922000     -2.249909000
C        2.808327000      0.212977000      1.186648000
O        3.678590000      0.336342000      1.907650000
C        2.528968000     -0.745495000     -1.153401000
O        3.216697000     -1.296256000     -1.877095000
O        1.943584000      2.829552000     -0.747654000
C       -1.199196000      1.930809000      0.415801000
O       -1.121911000      3.049942000      0.630700000
O        0.083405000     -0.091670000     -2.636041000
22
MnS7-6S
S        0.009207000     -0.878809000      1.560787000
C        0.924531000     -1.901914000      0.458562000
C        2.304174000     -1.759540000      0.435319000
S        3.101725000     -0.543504000      1.357752000
H        0.424945000     -2.646732000     -0.149083000
H        2.872309000     -2.374200000     -0.259203000
Mn      -1.534764000     -0.015538000      0.061187000
Mn       1.343402000      0.069085000     -0.103071000
C        1.400636000      1.820689000      0.334338000
C        2.656414000      0.314401000     -1.307083000
C       -1.748282000     -1.635385000     -0.811924000
C       -2.998747000     -0.402718000      0.999415000
O       -1.971748000     -2.622290000     -1.327895000
O       -3.914295000     -0.668910000      1.624070000
O        1.503800000      2.910227000      0.650815000
O        3.485922000      0.449314000     -2.075274000
C       -1.427813000      1.580843000      0.989518000
C       -2.432538000      0.833509000     -1.258604000
O       -3.002681000      1.363913000     -2.088596000
C        0.341418000      0.100702000     -1.589856000
O        0.035515000      0.109554000     -2.704111000
O       -1.437376000      2.550160000      1.578574000
24
MnS8-1S
C        0.729494000     -1.393095000     -0.882754000
C        0.181934000     -0.800166000     -2.019274000
H        1.245119000     -2.340319000     -1.008912000
H        0.655594000     -1.013438000     -2.977089000
S        0.063477000     -1.015138000      0.708142000
S       -1.180223000      0.179117000     -2.077829000
Mn      -2.028758000      0.012295000      0.155267000
Mn       2.115003000     -0.027724000      0.049874000
C        1.444013000      1.515114000     -0.705282000
C        3.525071000      0.143650000     -1.034130000
C       -2.605879000     -0.239773000      1.837390000
C       -3.588424000      0.716015000     -0.390082000
O        3.433174000     -2.408097000      1.276305000
C        2.717048000      0.952911000      1.428360000
O        1.160622000      2.511650000     -1.173715000
O        4.411414000      0.227900000     -1.750701000
C       -1.382869000      1.675077000      0.613186000
O       -4.573391000      1.166512000     -0.748042000
O       -2.964205000     -0.407390000      2.907274000
C        2.912919000     -1.512786000      0.809067000
C       -2.549253000     -1.691995000     -0.343804000
O       -2.844677000     -2.740629000     -0.661165000
O        3.071138000      1.570586000      2.320246000
O       -1.005725000      2.695232000      0.941850000
24
MnS8-2S
C       -0.943965000     -0.380359000     -1.688652000
C       -1.362467000     -1.564077000     -1.086673000
H       -1.173797000     -0.177660000     -2.728793000
H       -1.949497000     -2.257801000     -1.683505000
S       -0.032651000      0.842825000     -0.816016000
S       -1.098283000     -1.902067000      0.581502000
Mn       2.105350000      0.056544000      0.032225000
Mn      -2.181470000      0.092954000     -0.057880000
C        2.715085000      0.542246000     -1.645874000
C        3.744562000     -0.399029000      0.618372000
C       -2.331570000      0.801914000      1.586608000
C        1.321616000     -0.349697000      1.685017000
C       -2.898258000      1.502140000     -0.889179000
C       -3.780672000     -0.691308000     -0.002785000
O       -3.364803000      2.394708000     -1.431751000
O       -4.799660000     -1.208711000      0.014817000
O        0.948975000     -0.493242000      2.744452000
O       -2.361581000      1.238741000      2.641139000
O        3.072135000      0.847164000     -2.677617000
O        4.782156000     -0.689857000      0.987023000
C        2.307821000      1.806994000      0.599901000
C        1.814508000     -1.673093000     -0.602192000
O        1.745677000     -2.710876000     -1.049729000
O        2.427260000      2.881011000      0.941495000
24
MnS8-3S
S       -0.077415000      0.564498000      0.924904000
C       -0.133378000      2.307763000      0.730418000
C       -1.171824000      2.854075000      0.087109000
S       -2.459691000      1.930508000     -0.628810000
H        0.650161000      2.890109000      1.203616000
H       -1.254515000      3.933293000     -0.005730000
Mn      -2.055098000     -0.192885000     -0.026305000
Mn       2.033589000     -0.124133000     -0.074063000
C        2.023261000      1.433289000     -1.088295000
C        2.783094000      0.788879000      1.359556000
C        3.645046000     -0.636341000     -0.699611000
C        1.849284000     -1.645237000      0.984640000
C       -2.904297000     -0.501715000      1.483709000
C       -3.488973000     -0.641232000     -0.998061000
C       -1.429706000     -1.856203000     -0.082806000
C        1.160808000     -0.952581000     -1.490735000
O        2.019452000      2.365698000     -1.728736000
O        3.222734000      1.358101000      2.234198000
O        4.664662000     -0.957820000     -1.089475000
O        1.725842000     -2.552112000      1.648384000
O       -3.455035000     -0.639391000      2.477518000
O       -4.392366000     -0.927755000     -1.636124000
O       -1.008971000     -2.924394000     -0.149395000
O        0.690664000     -1.437607000     -2.399087000
24
MnS8-4S
S        0.159421000      0.850669000     -1.492556000
C        0.327477000      2.526387000     -1.048997000
C        1.020063000      2.858911000      0.058270000
S        1.754160000      1.702664000      1.096743000
H       -0.142849000      3.255202000     -1.699159000
H        1.121000000      3.900415000      0.351114000
Mn       1.502818000     -0.267762000     -0.055659000
Mn      -1.568585000     -0.128522000      0.061075000
C       -2.575671000      0.901772000     -1.090938000
C       -3.019071000     -0.720047000      0.926183000
C        3.033180000      0.004689000     -0.881942000
C       -0.569501000     -1.165893000      1.287782000
C        1.293898000     -1.815087000     -0.924713000
C        2.336474000     -1.073067000      1.314977000
C       -1.462942000      1.330390000      1.223160000
O        4.008637000      0.226870000     -1.433220000
O       -1.550347000      2.207266000      1.932030000
O        2.867698000     -1.576186000      2.191531000
O        1.231173000     -2.811516000     -1.488572000
O       -0.339623000     -1.864989000      2.159259000
O       -3.210731000      1.541650000     -1.779354000
O       -3.946885000     -1.095535000      1.468829000
C       -1.691141000     -1.534959000     -1.147574000
O       -1.823408000     -2.375114000     -1.894453000
24
MnS8-5S
Mn       1.468786000     -0.085331000     -0.006725000
Mn      -1.296803000     -0.365903000     -0.028543000
S       -0.031903000      0.767405000     -1.588331000
S       -1.648683000      1.713130000      1.067725000
C       -0.351014000      2.460000000     -1.216284000
C       -1.019480000      2.814231000     -0.110353000
H       -1.179669000      3.866501000      0.109672000
H        0.024257000      3.176071000     -1.937862000
C        1.467335000      1.463040000      1.048692000
C        2.800672000      0.651606000     -0.954621000
C        2.568988000     -0.845788000      1.197220000
C        1.651473000     -1.612758000     -1.029292000
C       -1.193877000     -1.910902000     -0.939027000
C       -2.446449000     -1.096128000      1.147014000
C       -0.084750000     -0.825643000      1.410706000
C       -2.740252000      0.204074000     -0.983185000
O       -3.177028000     -1.544517000      1.895702000
O       -3.634346000      0.581964000     -1.570190000
O        1.867987000     -2.536001000     -1.652909000
O        3.279688000     -1.326232000      1.946416000
O        3.625863000      1.138897000     -1.569598000
O        1.675129000      2.375624000      1.686312000
O        0.056426000     -1.205570000      2.488680000
O       -1.215053000     -2.891751000     -1.522616000
24
MnS8-6S
S       -0.052164000      0.711143000      1.479458000
C       -0.028619000      2.309129000      0.664497000
C        0.028599000      2.309071000     -0.664764000
S        0.052149000      0.711022000     -1.479586000
H       -0.050787000      3.201507000      1.280444000
H        0.050766000      3.201396000     -1.280790000
Mn      -1.811331000     -0.124013000     -0.005431000
Mn       1.811334000     -0.123997000      0.005404000
C        2.600233000      1.540277000      0.252466000
C        1.327536000     -1.853170000     -0.398925000
C        2.790006000     -0.742358000      1.382722000
C        3.050797000     -0.376813000     -1.263009000
C       -2.600271000      1.540258000     -0.252387000
C       -2.790165000     -0.742360000     -1.382644000
C       -3.050658000     -0.376865000      1.263105000
C       -1.327453000     -1.853175000      0.398841000
O       -3.216970000      2.482278000     -0.400137000
O       -3.370226000     -1.136928000     -2.280758000
O       -3.825458000     -0.508036000      2.089708000
O       -1.233340000     -2.929934000      0.756110000
O        3.825711000     -0.507939000     -2.089512000
O        3.216902000      2.482296000      0.400349000
O        1.233489000     -2.929926000     -0.756220000
O        3.369911000     -1.136966000      2.280919000
24
MnS8-7S
S       -0.016927000     -0.371617000      1.242728000
C        0.226161000     -2.122998000      1.193798000
C        1.083417000     -2.697081000      0.341046000
S        2.076002000     -1.889331000     -0.827414000
H       -0.375782000     -2.697118000      1.889680000
H        1.177226000     -3.780642000      0.341439000
Mn       1.803003000      0.375093000     -0.129655000
Mn      -1.972233000      0.115073000     -0.116290000
C       -2.004495000     -1.647954000     -0.728680000
C       -3.035401000     -0.312731000      1.255407000
C       -3.352067000      0.564521000     -1.194426000
C       -1.830260000      1.854662000      0.521834000
C        2.951832000     -0.177434000      1.246050000
C        3.125735000      0.812649000     -1.272731000
C        1.663978000      2.050966000      0.492973000
C        0.456478000      0.534290000     -1.269880000
O       -2.059592000     -2.713716000     -1.103263000
O       -3.685192000     -0.599075000      2.146107000
O       -4.226357000      0.848087000     -1.865960000
O       -1.770348000      2.906488000      0.939486000
O        3.622283000     -0.551849000      2.078715000
O        3.946823000      1.078633000     -2.016762000
O        1.575955000      3.121704000      0.881650000
O       -0.557093000      0.565407000     -1.839956000
24
MnS8-8S
C        0.200820000     -1.283697000     -1.285831000
C        0.487993000      0.079930000     -1.462844000
H        0.863149000     -2.028407000     -1.724919000
H        1.065304000      0.323245000     -2.354362000
S       -1.216989000     -1.849643000     -0.586768000
S       -0.780332000      1.255242000     -1.086643000
Mn      -2.430668000      0.053664000     -0.159989000
Mn       2.229449000      0.043186000      0.081011000
C       -2.514979000     -0.207724000      1.577315000
C       -3.928081000     -0.880900000     -0.411948000
C       -3.336156000      1.592690000     -0.041872000
C        1.987974000     -1.684329000      0.722803000
C        1.036592000      0.654116000      1.391737000
C        3.295469000     -0.598859000     -1.283741000
C        2.376460000      1.777356000     -0.586189000
C        3.641817000      0.285841000      1.174850000
O        3.931316000     -1.000946000     -2.133072000
O        2.486613000      2.828169000     -0.990681000
O        4.538975000      0.448729000      1.855599000
O        1.884588000     -2.724425000      1.161054000
O       -3.911841000      2.577759000      0.029779000
O       -2.496866000     -0.367441000      2.713179000
O       -4.882011000     -1.475240000     -0.628786000
O        0.395691000      1.011865000      2.250755000
24
MnS8-9T
S        0.069866000      0.574239000     -1.031958000
C        0.254033000      2.302420000     -0.721224000
C        1.190916000      2.762065000      0.122836000
S        2.264179000      1.782899000      1.069281000
H       -0.399306000      2.966509000     -1.277388000
H        1.279559000      3.835241000      0.274232000
Mn       2.064533000     -0.240315000     -0.017637000
Mn      -2.018535000     -0.112982000      0.026485000
C       -2.774782000      1.247180000     -0.981215000
C       -3.601382000     -0.588725000      0.743119000
C        3.427564000      0.142647000     -1.323961000
C       -1.123552000     -1.428200000      0.978550000
C        1.815218000     -1.884324000     -0.733850000
C        2.522757000     -1.150901000      1.525733000
C       -1.626942000      1.098000000      1.385436000
O        4.255649000      0.431865000     -2.042042000
O       -1.392061000      1.836999000      2.208002000
O        2.829532000     -1.712035000      2.470479000
O        1.648854000     -2.937203000     -1.161101000
O       -0.620807000     -2.244786000      1.582185000
O       -3.217980000      2.083165000     -1.604970000
O       -4.603248000     -0.883508000      1.196638000
C       -2.180404000     -1.266548000     -1.417397000
O       -2.249374000     -1.960151000     -2.309613000
24
MnS8-10S
C       -0.438005000     -0.693127000      1.534234000
C       -0.438002000      0.692959000      1.534296000
H       -1.099357000     -1.197943000      2.234500000
H       -1.099349000      1.197710000      2.234612000
S        0.881277000     -1.658441000      0.946210000
S        0.881301000      1.658306000      0.946358000
Mn       2.142327000     -0.000012000     -0.216238000
Mn      -2.097914000      0.000012000     -0.137605000
C        3.017536000     -1.306999000     -1.091053000
C        3.275186000     -0.000087000      1.273120000
C        3.017473000      1.307147000     -1.090858000
C       -2.113069000     -1.868939000     -0.164238000
C        0.655485000     -0.000003000     -1.173729000
C       -3.367800000      0.000055000      1.117217000
C       -2.112936000      1.868967000     -0.164246000
C       -3.289086000      0.000038000     -1.494976000
O       -4.153439000      0.000082000      1.943917000
O       -2.200069000      2.997729000     -0.194929000
O       -4.052626000      0.000041000     -2.338294000
O       -0.443073000     -0.000006000     -1.564181000
O       -2.200269000     -2.997700000     -0.194916000
O        3.550505000      2.141271000     -1.657723000
O        3.550625000     -2.140984000     -1.658073000
O        3.904152000     -0.000137000      2.216357000
22
MnS5N-1S
S       -0.530952000     -0.188400000     -1.665393000
C        0.598930000      1.139046000     -1.717091000
C        0.732302000      1.977105000     -0.627351000
S       -0.247331000      1.711074000      0.787507000
H        1.207018000      1.262859000     -2.605955000
H        1.437064000      2.800054000     -0.616029000
Mn       1.208847000      0.004469000     -0.031977000
Mn      -1.609490000     -0.046265000      0.273052000
C       -3.112826000      0.745512000     -0.100184000
C       -2.351198000     -1.631859000     -0.002826000
C        0.863546000     -1.310111000      1.120264000
C        2.580067000      0.603551000      0.933695000
C        2.298461000     -0.993570000     -1.035166000
O       -4.077578000      1.302859000     -0.394920000
O       -2.846657000     -2.654715000     -0.181606000
O        2.998561000     -1.619036000     -1.685208000
O        0.653465000     -2.119468000      1.907895000
O        3.464251000      0.997123000      1.541807000
N       -1.914528000     -0.203554000      2.334325000
H       -1.737872000      0.644508000      2.867272000
H       -2.872087000     -0.468855000      2.540290000
H       -1.327711000     -0.925347000      2.747808000
22
MnS5N-2S
C       -1.348458000      1.863818000      0.729670000
C       -1.536649000      1.712531000     -0.625157000
H       -2.021609000      2.466141000      1.330415000
H       -2.371842000      2.176409000     -1.138055000
S        0.002992000      1.101981000      1.529894000
S       -0.451070000      0.738352000     -1.574710000
Mn       1.121938000      0.007249000     -0.124255000
Mn      -1.582909000     -0.202168000      0.299433000
C        2.031567000     -0.882755000      1.134328000
C       -0.986180000     -1.876707000      0.347260000
O        2.604995000     -1.456052000      1.941431000
C       -2.983704000     -0.695432000     -0.666081000
O       -3.905338000     -1.001553000     -1.278367000
C        2.449560000      1.115399000     -0.432366000
C        1.685809000     -1.138233000     -1.378949000
O        3.274375000      1.883154000     -0.634480000
O        2.044361000     -1.872739000     -2.178028000
O       -0.645204000     -2.974531000      0.369312000
N       -2.645192000     -0.426252000      2.069925000
H       -2.104593000     -0.047848000      2.844138000
H       -3.547659000      0.040155000      2.081419000
H       -2.829430000     -1.397967000      2.299450000
22
MnS5N-3S
S       -0.036157000      1.579854000      1.162492000
C        1.314882000      0.689441000      1.820092000
C        1.314677000     -0.691912000      1.819275000
S       -0.036635000     -1.581145000      1.160643000
H        2.159081000      1.254805000      2.198446000
H        2.158709000     -1.257975000      2.196957000
Mn       1.171704000     -0.000036000     -0.171935000
Mn      -1.557509000     -0.000047000      0.482142000
C       -2.493211000      1.253108000     -0.347418000
C       -2.493698000     -1.252014000     -0.348653000
C        0.274349000      0.001012000     -1.732486000
O       -3.106358000      2.061787000     -0.889559000
O       -3.107180000     -2.059926000     -0.891560000
O       -0.235250000      0.001693000     -2.754873000
C        2.287177000      1.272071000     -0.728537000
C        2.286804000     -1.271821000     -0.730018000
O        3.017254000      2.082868000     -1.067959000
O        3.016652000     -2.082432000     -1.070378000
N       -2.732049000     -0.000676000      2.154851000
H       -3.334467000      0.812235000      2.236678000
H       -3.334226000     -0.813814000      2.236206000
H       -2.138483000     -0.000822000      2.979753000
24
MnS6N-1S
C       -1.566381000      1.416431000      0.549072000
C       -0.330529000      1.967320000      0.232510000
H       -2.435554000      2.032301000      0.752925000
H       -0.176207000      3.039269000      0.173068000
S       -1.733230000     -0.326739000      0.590128000
S        1.011255000      0.895166000     -0.111434000
Mn       0.481069000     -1.038878000      1.228041000
Mn      -1.037139000      0.870379000     -1.386669000
C       -2.716298000      1.136226000     -1.921449000
C        0.618781000     -2.116027000     -0.194035000
C       -0.769857000     -0.440609000     -2.605097000
C       -0.114236000     -2.393569000      2.224909000
O       -0.514454000     -3.249535000      2.872279000
O       -3.797533000      1.323418000     -2.242998000
C       -0.456916000      2.136378000     -2.499089000
O       -0.085325000      2.967554000     -3.190806000
C        2.183880000     -1.351651000      1.656643000
O        3.280518000     -1.523155000      1.939508000
O        0.732857000     -2.822392000     -1.085277000
O       -0.610563000     -1.256309000     -3.384334000
N        0.280016000      0.295128000      2.863910000
H        1.155717000      0.487748000      3.340118000
H       -0.080940000      1.191228000      2.546743000
H       -0.366157000     -0.042206000      3.570695000
24
MnS6N-2S
C       -0.608816000      0.725366000      1.821039000
C        0.015129000      1.561738000      0.911791000
H       -0.877718000      1.052622000      2.819432000
H        0.254571000      2.594248000      1.139511000
S       -0.924616000     -0.941391000      1.356762000
S        0.437316000      0.933493000     -0.667961000
Mn       0.889744000     -1.368022000     -0.160932000
Mn      -1.804052000      0.972074000      0.135445000
C       -2.664771000      0.399719000     -1.329917000
C        2.229104000     -1.457074000     -1.351456000
C       -0.340132000     -1.876857000     -1.442531000
C        1.085232000     -3.066957000      0.384611000
O        1.196129000     -4.143511000      0.748383000
O       -3.181445000      0.066861000     -2.298192000
C       -2.179775000      2.646500000     -0.256173000
O       -2.427607000      3.750699000     -0.468130000
C        2.027048000     -0.760777000      1.154014000
O        2.716088000     -0.372621000      1.969385000
O        3.079957000     -1.491296000     -2.111554000
O       -1.072123000     -2.222206000     -2.239345000
N       -3.493737000      0.788964000      1.344719000
H       -3.607494000      1.538459000      2.020341000
H       -4.361878000      0.749053000      0.820540000
H       -3.433969000     -0.080280000      1.870950000
24
MnS6N-3Q
S       -1.250606000     -0.537358000     -0.685158000
C       -1.135758000     -2.132259000     -1.456006000
C       -1.125468000     -3.295543000     -0.781868000
S       -1.142824000     -3.516250000      0.958371000
H       -1.123785000     -2.125076000     -2.541628000
H       -1.090842000     -4.216387000     -1.360169000
Mn      -2.276688000     -1.454897000      1.341884000
Mn       1.048611000      0.236268000     -0.489076000
C        1.183546000     -0.150445000     -2.294087000
C        2.758928000      0.759892000     -0.400982000
C        0.447101000      1.892112000     -0.885918000
C       -4.278264000     -1.477036000      1.305587000
C       -2.087139000     -0.543910000      3.088951000
O       -5.415478000     -1.515589000      1.300075000
O       -1.983841000     -0.054115000      4.114589000
O        0.046769000      2.929497000     -1.133405000
O        3.854331000      1.081433000     -0.346565000
O        1.254495000     -0.384463000     -3.403253000
C        0.802606000      0.572314000      1.312563000
O        0.683612000      0.825647000      2.414036000
N        1.549890000     -1.753664000     -0.019758000
H        0.821312000     -2.193486000      0.558777000
H        2.430481000     -1.880600000      0.469217000
H        1.586863000     -2.346919000     -0.843120000
24
MnS6N-4S
S        2.138266000     -1.142993000     -1.467701000
C        1.574613000     -2.528404000     -0.589587000
C        0.781840000     -2.439758000      0.486183000
S        0.387955000     -0.867898000      1.143099000
H        1.882771000     -3.492672000     -0.983130000
H        0.421829000     -3.300658000      1.037142000
Mn       1.234592000      0.602136000     -0.378122000
Mn      -1.342954000      0.381763000      0.165657000
C       -1.131458000     -0.124555000     -1.546295000
C        1.643024000      1.564516000     -1.842424000
C        2.690863000      1.050452000      0.508394000
C        0.455356000      2.053301000      0.312471000
O        1.905157000      2.167520000     -2.774379000
O       -1.159564000     -0.426642000     -2.648231000
C       -2.677158000     -0.780288000      0.332699000
O       -3.504718000     -1.557583000      0.466622000
C       -2.438369000      1.680252000     -0.408820000
O        0.166252000      3.083436000      0.755917000
O       -3.139214000      2.504759000     -0.777117000
O        3.637218000      1.287414000      1.101154000
N       -1.548502000      1.070584000      2.156535000
H       -1.336304000      2.062856000      2.235960000
H       -2.481218000      0.939492000      2.534987000
H       -0.910215000      0.575686000      2.778489000
31
MnS5P-1S
S       -0.535331000      0.107654000     -1.851184000
C        0.617285000      1.413019000     -1.776419000
C        0.831585000      2.079301000     -0.587487000
S       -0.089208000      1.626528000      0.825354000
H        1.174798000      1.653758000     -2.674477000
H        1.557183000      2.878430000     -0.492997000
Mn       1.297374000      0.031259000     -0.325790000
Mn      -1.515093000      0.007818000      0.164874000
C       -3.052306000      0.758398000     -0.137366000
C       -2.165410000     -1.592750000     -0.206599000
C        1.029094000     -1.542093000      0.485892000
C        2.684035000      0.443844000      0.714224000
C        2.374738000     -0.709544000     -1.533412000
O       -4.050622000      1.294874000     -0.350668000
O       -2.576309000     -2.642918000     -0.435380000
O        3.071586000     -1.164703000     -2.316137000
O        0.893592000     -2.562918000      0.985822000
O        3.575924000      0.723438000      1.372539000
P       -2.105052000     -0.278433000      2.320196000
C       -0.902010000     -1.063134000      3.458694000
H       -0.652179000     -2.063364000      3.099322000
H        0.016470000     -0.471849000      3.486428000
H       -1.312208000     -1.134186000      4.469849000
C       -3.610863000     -1.280552000      2.585385000
H       -3.463793000     -2.285657000      2.185411000
H       -3.859546000     -1.343627000      3.647829000
H       -4.442926000     -0.819826000      2.047305000
C       -2.540691000      1.265378000      3.204569000
H       -2.866397000      1.057397000      4.227277000
H       -1.684111000      1.942264000      3.230277000
H       -3.348857000      1.760976000      2.661180000
31
MnS5P-2S
C        0.725570000     -2.166556000      0.420415000
C        0.793981000     -1.940174000     -0.936377000
H        1.291679000     -2.960979000      0.893284000
H        1.393818000     -2.562729000     -1.588744000
S       -0.254223000     -1.160466000      1.445640000
S       -0.122122000     -0.638926000     -1.650691000
Mn      -1.248158000      0.324591000      0.062043000
Mn       1.456496000     -0.206315000      0.093228000
C       -2.859059000     -0.351189000     -0.126201000
C       -1.730282000      1.280989000      1.497990000
C        2.707942000     -0.437855000      1.314518000
C       -1.599454000      1.710400000     -1.013218000
O        3.532332000     -0.599740000      2.098057000
O       -1.806840000      2.598009000     -1.705190000
O       -2.033400000      1.895912000      2.412546000
O       -3.884243000     -0.844001000     -0.256948000
C        1.330503000      1.514473000      0.502114000
O        1.301997000      2.628729000      0.788711000
P        3.016294000      0.323279000     -1.437320000
C        4.653549000      0.809906000     -0.781602000
H        5.090770000     -0.021308000     -0.224827000
H        5.327154000      1.100211000     -1.591620000
H        4.536110000      1.651584000     -0.094951000
C        3.471896000     -0.943703000     -2.680247000
H        2.592442000     -1.220284000     -3.265850000
H        4.238769000     -0.560040000     -3.358692000
H        3.857664000     -1.834340000     -2.178499000
C        2.586530000      1.750260000     -2.498777000
H        2.415323000      2.629229000     -1.873595000
H        3.383417000      1.967509000     -3.215043000
H        1.662999000      1.531229000     -3.038665000
31
MnS5P-3S
S        0.044759000      1.613565000      0.619931000
C        1.563347000      1.001155000      1.221438000
C        1.713972000     -0.345749000      1.482545000
S        0.386045000     -1.444929000      1.214410000
H        2.378171000      1.703441000      1.355532000
H        2.653705000     -0.757813000      1.832170000
Mn       1.247677000     -0.087612000     -0.563499000
Mn      -1.364693000     -0.168393000      0.528331000
C       -2.494532000      0.800757000     -0.420946000
C       -2.227334000     -1.642740000      0.080021000
C        0.164018000     -0.480032000     -1.945349000
O       -3.232619000      1.430221000     -1.041287000
O       -2.789058000     -2.602826000     -0.216604000
O       -0.481401000     -0.731196000     -2.853393000
C        2.140422000      1.132168000     -1.505463000
C        2.420844000     -1.346319000     -1.023163000
O        2.728957000      1.915763000     -2.093417000
O        3.189082000     -2.144795000     -1.303068000
P       -2.650405000      0.070147000      2.289247000
C       -4.429553000     -0.274197000      2.055439000
H       -4.987026000     -0.134313000      2.985108000
H       -4.829246000      0.396244000      1.290989000
H       -4.557562000     -1.301273000      1.706481000
C       -2.684751000      1.747476000      3.022024000
H       -3.040412000      2.455198000      2.269491000
H       -3.344279000      1.784186000      3.893427000
H       -1.675851000      2.043860000      3.315450000
C       -2.239468000     -0.992530000      3.722551000
H       -2.312848000     -2.040152000      3.421515000
H       -1.212165000     -0.802403000      4.039563000
H       -2.919476000     -0.807452000      4.558679000
33
MnS6P-1S
C       -0.103851000      0.979885000      1.031636000
C        0.308587000      1.325469000     -0.245383000
H       -0.029464000      1.658825000      1.873633000
H        0.699307000      2.306715000     -0.488821000
S       -0.689802000     -0.652819000      1.302452000
S        0.193910000      0.126156000     -1.516131000
Mn       0.580101000     -1.904617000     -0.304969000
Mn      -1.712063000      0.871259000     -0.282220000
C       -3.053753000     -0.056845000     -1.010127000
C        1.518455000     -2.642092000     -1.646358000
C       -1.000291000     -2.587658000     -0.978584000
C        0.771391000     -3.321401000      0.780685000
O        0.885284000     -4.210518000      1.487926000
O       -3.908929000     -0.652056000     -1.490318000
C       -2.037547000      2.258306000     -1.311070000
O       -2.251234000      3.189470000     -1.955603000
C        2.089652000     -1.111541000      0.386357000
O        3.010876000     -0.607455000      0.820211000
O        2.114375000     -3.089127000     -2.511117000
O       -1.953192000     -3.049205000     -1.389139000
P       -3.076640000      1.818705000      1.219285000
C       -4.802311000      2.067247000      0.663271000
H       -5.256137000      1.102768000      0.425865000
H       -5.399149000      2.569390000      1.429027000
H       -4.801524000      2.674162000     -0.245426000
C       -2.613451000      3.525199000      1.705042000
H       -3.333232000      3.950794000      2.409390000
H       -1.622435000      3.530765000      2.164081000
H       -2.576311000      4.148237000      0.808376000
C       -3.304577000      0.991529000      2.836803000
H       -2.341451000      0.865331000      3.334898000
H       -3.973894000      1.571793000      3.477765000
H       -3.725867000     -0.003177000      2.677284000
33
MnS6P-2S
C       -1.553672000      1.217257000     -0.074646000
C       -0.373592000      1.933972000      0.046154000
H       -2.525187000      1.699023000     -0.103044000
H       -0.356887000      3.016120000      0.119105000
S       -1.462113000     -0.523447000     -0.225095000
S        1.140843000      1.055823000      0.036447000
Mn       0.539563000     -1.068939000      1.004447000
Mn      -0.413269000      0.967345000     -1.799151000
C       -1.887764000      1.108094000     -2.791392000
C        1.208001000     -1.919163000     -0.440175000
C        0.376605000     -0.144424000     -2.986156000
C       -0.129045000     -2.600064000      1.613523000
O       -0.584279000     -3.581423000      1.994796000
O       -2.846203000      1.212055000     -3.406894000
C        0.274630000      2.417147000     -2.576192000
O        0.705832000      3.362667000     -3.053975000
C        2.090419000     -1.259048000      1.850874000
O        3.094373000     -1.355624000      2.398209000
O        1.665177000     -2.514483000     -1.300063000
O        0.868212000     -0.834052000     -3.749039000
P       -0.229604000     -0.079633000      2.985049000
C       -2.019772000      0.243938000      3.179938000
H       -2.341630000      1.019708000      2.484396000
H       -2.577609000     -0.668095000      2.955720000
H       -2.239764000      0.561934000      4.202556000
C        0.111622000     -1.119005000      4.453234000
H       -0.228208000     -0.623826000      5.366230000
H       -0.398576000     -2.079310000      4.353635000
H        1.184550000     -1.309248000      4.527086000
C        0.544035000      1.501830000      3.482687000
H        0.318691000      2.283321000      2.756203000
H        0.186703000      1.808655000      4.469206000
H        1.628315000      1.371726000      3.515291000
33
MnS6P-3S
S        2.190223000     -1.253213000     -1.431890000
C        1.658910000     -2.495688000     -0.344607000
C        0.925017000     -2.248929000      0.747965000
S        0.591625000     -0.595789000      1.221060000
H        1.942213000     -3.509094000     -0.614619000
H        0.594144000     -3.022267000      1.431344000
Mn       1.313741000      0.632692000     -0.560742000
Mn      -1.190638000      0.484720000      0.120656000
C       -1.000350000     -0.210781000     -1.539520000
C        1.675700000      1.368955000     -2.161784000
C        2.782366000      1.225967000      0.214532000
C        0.530653000      2.186747000     -0.116743000
O        1.913935000      1.830982000     -3.177172000
O       -1.101589000     -0.625236000     -2.599884000
C       -2.495834000     -0.672339000      0.438656000
O       -3.310146000     -1.445733000      0.660706000
C       -2.312070000      1.684028000     -0.572703000
O        0.273934000      3.299371000      0.071518000
O       -3.036129000      2.456436000     -1.007474000
O        3.734559000      1.563926000      0.746841000
P       -1.552790000      1.431434000      2.255164000
C       -2.714868000      2.840897000      2.315915000
H       -2.333186000      3.651830000      1.691596000
H       -3.690405000      2.539993000      1.927886000
H       -2.829486000      3.198475000      3.342129000
C       -2.255637000      0.261566000      3.470817000
H       -2.398379000      0.753861000      4.436046000
H       -3.214935000     -0.119587000      3.115470000
H       -1.571500000     -0.580986000      3.592239000
C       -0.093019000      2.091969000      3.138490000
H        0.683825000      1.327086000      3.193932000
H        0.298800000      2.959426000      2.605890000
H       -0.377844000      2.390395000      4.150753000