16
1
C       -1.871654000     -0.998666000     -0.023951000
C       -0.515854000     -1.293613000     -0.009568000
C        0.433776000     -0.271936000      0.020374000
C        0.003807000      1.050527000      0.030998000
C       -1.355814000      1.346746000      0.013622000
C       -2.296970000      0.326481000     -0.012671000
H       -2.599151000     -1.802733000     -0.047338000
H       -0.189270000     -2.329859000     -0.023114000
H        0.740405000      1.843623000      0.049468000
H       -1.678513000      2.382376000      0.020314000
H       -3.356182000      0.558409000     -0.026749000
C        1.899632000     -0.624761000      0.057081000
H        2.114507000     -1.125054000      1.012589000
H        2.110822000     -1.346122000     -0.745023000
O        2.684110000      0.540001000     -0.088528000
H        3.602959000      0.290685000      0.012768000

14
2
C       -1.326630000     -1.323163000      0.000005000
C        0.040212000     -1.099493000     -0.000012000
C        0.530306000      0.207991000     -0.000029000
C       -0.354607000      1.284842000     -0.000027000
C       -1.724882000      1.059577000     -0.000013000
C       -2.208312000     -0.243784000      0.000004000
H       -1.711853000     -2.336460000      0.000016000
H        0.745122000     -1.923197000     -0.000012000
H        0.034214000      2.298927000     -0.000038000
H       -2.415170000      1.895287000     -0.000015000
H       -3.278052000     -0.421935000      0.000016000
C        1.988245000      0.463795000     -0.000053000
H        2.268724000      1.537885000      0.000085000
O        2.836377000     -0.393637000      0.000088000

49
Mn1
C       -2.825866000      0.755506000     -1.134626000
C       -0.644170000      1.169576000     -1.987813000
C       -1.257733000      1.884215000     -3.076980000
C       -2.608245000      2.011345000     -3.146709000
C       -3.439824000      1.443468000     -2.149716000
C       -3.559839000      0.095294000     -0.028274000
C       -3.366449000     -1.224708000      1.866552000
C       -4.729307000     -1.192329000      2.094733000
C       -5.528699000     -0.476211000      1.214299000
C       -4.938598000      0.171599000      0.143028000
H       -0.614812000      2.315346000     -3.835072000
H       -3.059496000      2.550595000     -3.972847000
H       -4.513660000      1.548091000     -2.204968000
H       -2.702097000     -1.771171000      2.523998000
H       -5.146925000     -1.713981000      2.945900000
H       -6.600873000     -0.420827000      1.361407000
H       -5.543753000      0.737904000     -0.551489000
N       -1.484897000      0.607768000     -1.046158000
N       -2.788230000     -0.597701000      0.835048000
Mn      -0.774949000     -0.578963000      0.421594000
C        0.723691000      1.030527000     -1.836629000
H        1.410595000      1.482025000     -2.541224000
P        1.226698000      0.210031000     -0.361513000
C        1.942169000      1.468395000      0.783022000
C        2.652309000      1.058398000      1.914731000
C        1.715633000      2.827820000      0.579540000
C        3.134139000      1.994067000      2.819243000
H        2.836142000      0.002154000      2.085976000
C        2.197170000      3.764968000      1.488325000
H        1.165922000      3.148346000     -0.299719000
C        2.906923000      3.350999000      2.607860000
H        3.687757000      1.664541000      3.691631000
H        2.019430000      4.821177000      1.316969000
H        3.283288000      4.081700000      3.315327000
C        2.691109000     -0.824973000     -0.724450000
C        3.805349000     -0.259041000     -1.349796000
C        2.717233000     -2.174602000     -0.381045000
C        4.918432000     -1.034256000     -1.637914000
H        3.804360000      0.795704000     -1.605754000
C        3.835408000     -2.951741000     -0.668278000
H        1.865503000     -2.625156000      0.114503000
C        4.934021000     -2.384253000     -1.298185000
H        5.777413000     -0.585860000     -2.124697000
H        3.843905000     -4.001890000     -0.398488000
H        5.804923000     -2.989938000     -1.523487000
C       -0.109070000     -1.402288000      1.871264000
O        0.357147000     -1.930444000      2.783070000
C       -0.723025000     -2.086088000     -0.501480000
O       -0.743277000     -3.054524000     -1.120769000

65
Mn2
C        2.481957000     -0.716819000      1.169127000
C        0.588306000      0.489511000      1.921577000
C        1.394263000      1.000426000      2.993664000
C        2.693642000      0.616014000      3.126915000
C        3.277874000     -0.272605000      2.200301000
C        2.962601000     -1.616485000      0.093222000
C        2.385975000     -2.760119000     -1.835628000
C        3.676309000     -3.225763000     -2.012267000
C        4.641485000     -2.862359000     -1.083328000
C        4.280932000     -2.050501000     -0.021910000
H        0.942167000      1.689863000      3.696539000
H        3.289734000      1.001830000      3.947328000
H        4.308130000     -0.581178000      2.304619000
H        1.598478000     -3.019149000     -2.532077000
H        3.911543000     -3.858480000     -2.858264000
H        5.663938000     -3.207095000     -1.184803000
H        5.017519000     -1.751276000      0.711120000
N        1.195521000     -0.354410000      1.023063000
N        2.030713000     -1.974158000     -0.814280000
Mn       0.136242000     -1.222167000     -0.489949000
C       -0.756188000      0.802796000      1.754955000
H       -1.248941000      1.464657000      2.456454000
P       -1.543473000      0.087290000      0.360651000
C       -2.193756000      1.449237000     -0.708656000
C       -2.357160000      1.253410000     -2.082217000
C       -2.478541000      2.707718000     -0.174507000
C       -2.786002000      2.293240000     -2.904353000
H       -2.155630000      0.280978000     -2.520831000
C       -2.910494000      3.743301000     -0.991425000
H       -2.338638000      2.882484000      0.886201000
C       -3.060243000      3.540380000     -2.360287000
H       -2.905530000      2.123546000     -3.968685000
H       -3.125569000      4.714795000     -0.559859000
H       -3.390421000      4.352241000     -2.998683000
C       -3.103300000     -0.720420000      0.900877000
C       -3.312143000     -1.017479000      2.245716000
C       -4.053026000     -1.126212000     -0.039375000
C       -4.457926000     -1.696534000      2.646855000
H       -2.567066000     -0.721137000      2.976464000
C       -5.194706000     -1.805675000      0.361303000
H       -3.901992000     -0.914677000     -1.092743000
C       -5.401428000     -2.090319000      1.707486000
H       -4.610439000     -1.918769000      3.697450000
H       -5.923911000     -2.116587000     -0.378745000
H       -6.293928000     -2.621105000      2.020291000
C       -0.771917000     -1.941805000     -1.852973000
O       -1.383888000     -2.413431000     -2.711322000
C       -0.355786000     -2.579005000      0.551253000
O       -0.647812000     -3.461439000      1.226986000
O        0.763018000      0.433723000     -1.811720000
C        1.987202000      1.167100000     -1.837740000
H        2.781998000      0.426753000     -1.748416000
H        2.083769000      1.633024000     -2.825335000
C        2.118716000      2.210003000     -0.756066000
C        3.318337000      2.344551000     -0.063050000
C        1.067627000      3.074158000     -0.459381000
C        3.467058000      3.324197000      0.910209000
H        4.138138000      1.665475000     -0.274800000
C        1.207278000      4.043392000      0.523649000
H        0.119046000      2.988824000     -0.978933000
C        2.409057000      4.173005000      1.209834000
H        4.404540000      3.410965000      1.448243000
H        0.373348000      4.696844000      0.754790000
H        2.517858000      4.928870000      1.979682000
H        0.027693000      1.020237000     -2.013772000

65
Mn3
C        2.486040000     -0.664146000      1.147011000
C        0.608445000      0.505357000      1.861427000
C        1.291262000      0.963897000      2.983857000
C        2.604633000      0.578809000      3.179960000
C        3.218856000     -0.242673000      2.246731000
C        3.040946000     -1.485197000      0.045113000
C        2.609505000     -2.430080000     -2.015630000
C        3.914503000     -2.876576000     -2.141109000
C        4.806015000     -2.616595000     -1.111936000
C        4.364028000     -1.910399000     -0.004852000
H        0.792709000      1.628320000      3.678353000
H        3.154803000      0.927888000      4.045607000
H        4.251663000     -0.535468000      2.376067000
H        1.877550000     -2.611531000     -2.792135000
H        4.215261000     -3.416035000     -3.029875000
H        5.834151000     -2.953442000     -1.170701000
H        5.046701000     -1.686873000      0.803912000
N        1.201867000     -0.307415000      0.978755000
N        2.175294000     -1.755025000     -0.950371000
Mn       0.242207000     -1.085177000     -0.676776000
C       -0.793850000      0.959527000      1.566860000
H       -1.413530000      0.948527000      2.466361000
P       -1.549363000      0.004538000      0.164170000
C       -2.504202000      1.286764000     -0.727833000
C       -2.108735000      1.644816000     -2.016626000
C       -3.599944000      1.921757000     -0.137019000
C       -2.812345000      2.627329000     -2.707042000
H       -1.215476000      1.189050000     -2.434552000
C       -4.295099000      2.903250000     -0.829342000
H       -3.918879000      1.641643000      0.862052000
C       -3.903043000      3.253886000     -2.118053000
H       -2.501007000      2.904718000     -3.708187000
H       -5.146148000      3.391014000     -0.366841000
H       -4.448976000      4.018478000     -2.660318000
C       -2.862070000     -1.004112000      0.951973000
C       -2.698899000     -1.526365000      2.235052000
C       -3.978098000     -1.385523000      0.204029000
C       -3.642123000     -2.396379000      2.768715000
H       -1.823558000     -1.271295000      2.823863000
C       -4.919816000     -2.254358000      0.738219000
H       -4.114634000     -0.999353000     -0.800659000
C       -4.755867000     -2.760034000      2.022874000
H       -3.500727000     -2.796755000      3.766461000
H       -5.783062000     -2.539447000      0.147130000
H       -5.490303000     -3.441657000      2.437208000
C       -0.545323000     -1.644303000     -2.189282000
O       -1.070177000     -1.970026000     -3.159866000
C       -0.171155000     -2.610165000      0.150719000
O       -0.389469000     -3.621390000      0.662000000
O        0.704427000      0.648798000     -1.678817000
C        1.910582000      1.294654000     -1.646168000
H        2.781626000      0.625325000     -1.498832000
H        2.104141000      1.788059000     -2.620499000
C        2.015819000      2.388479000     -0.587858000
C        3.186188000      2.594137000      0.139083000
C        0.925596000      3.221388000     -0.335077000
C        3.268846000      3.596248000      1.100840000
H        4.043461000      1.951261000     -0.043306000
C        1.000564000      4.224317000      0.623057000
H        0.009242000      3.058219000     -0.892937000
C        2.173299000      4.413677000      1.349990000
H        4.188749000      3.734572000      1.660099000
H        0.141387000      4.862738000      0.804167000
H        2.231707000      5.194405000      2.100863000
H       -0.737319000      1.998685000      1.232219000

65
Mn4
C        1.591321000     -0.821990000      2.179653000
C       -0.670247000     -0.464817000      2.577938000
C       -0.425743000     -0.203146000      3.915631000
C        0.878440000     -0.273860000      4.387444000
C        1.899294000     -0.600283000      3.516947000
C        2.580720000     -1.201842000      1.150563000
C        2.897012000     -1.721220000     -1.078085000
C        4.245510000     -1.952349000     -0.885580000
C        4.769515000     -1.801700000      0.389909000
C        3.927647000     -1.420067000      1.418813000
H       -1.247361000      0.049680000      4.573744000
H        1.093091000     -0.073650000      5.430521000
H        2.921604000     -0.646518000      3.864852000
H        2.447740000     -1.820509000     -2.057267000
H        4.866381000     -2.234717000     -1.725425000
H        5.822666000     -1.971266000      0.579319000
H        4.316135000     -1.288586000      2.419341000
N        0.329013000     -0.762312000      1.730964000
N        2.074331000     -1.363369000     -0.086165000
Mn       0.095854000     -0.896043000     -0.291981000
C       -2.053280000     -0.464470000      1.993919000
H       -2.720430000      0.198063000      2.547204000
P       -1.950405000     -0.048498000      0.187673000
C       -2.232858000      1.763153000      0.176135000
C       -3.202824000      2.360413000     -0.629158000
C       -1.415664000      2.567346000      0.976955000
C       -3.369153000      3.740658000     -0.618954000
H       -3.835882000      1.752295000     -1.265301000
C       -1.592889000      3.944419000      0.988241000
H       -0.597445000      2.140237000      1.553665000
C       -2.571334000      4.533759000      0.195503000
H       -4.125847000      4.193758000     -1.249844000
H       -0.947591000      4.557348000      1.607412000
H       -2.703916000      5.610052000      0.204316000
C       -3.508339000     -0.734821000     -0.477140000
C       -4.727952000     -0.531078000      0.175809000
C       -3.483835000     -1.477710000     -1.655437000
C       -5.898236000     -1.066202000     -0.341559000
H       -4.765851000      0.056074000      1.087720000
C       -4.658895000     -2.008098000     -2.177234000
H       -2.544911000     -1.645502000     -2.169324000
C       -5.864732000     -1.804954000     -1.520886000
H       -6.839318000     -0.904904000      0.172125000
H       -4.627345000     -2.582008000     -3.096286000
H       -6.780097000     -2.221473000     -1.926171000
C       -0.008761000     -0.777450000     -2.075400000
O       -0.102916000     -0.699224000     -3.220785000
C       -0.490983000     -2.578786000     -0.315148000
O       -0.845713000     -3.673584000     -0.341753000
C        1.489779000      1.735251000      0.040862000
O        1.742697000      1.760970000      1.296162000
C        2.666411000      1.607457000     -0.924027000
C        2.480828000      1.542201000     -2.303586000
C        3.957512000      1.580532000     -0.414190000
C        3.568804000      1.429362000     -3.158912000
H        1.473164000      1.575696000     -2.707930000
C        5.052137000      1.475035000     -1.266359000
H        4.073472000      1.645693000      0.661691000
C        4.861423000      1.392723000     -2.640317000
H        3.411210000      1.372471000     -4.230986000
H        6.056981000      1.456188000     -0.855983000
H        5.712833000      1.309654000     -3.307726000
H        0.781278000      2.496732000     -0.358939000
H        0.760695000      0.753459000     -0.310597000
H       -2.461263000     -1.480038000      2.047592000

51
Mn5
C       -2.777743000      1.147890000     -0.920535000
C       -0.618506000      1.596025000     -1.652715000
C       -1.060868000      2.694079000     -2.376807000
C       -2.409712000      3.017294000     -2.361275000
C       -3.283909000      2.229908000     -1.632458000
C       -3.593629000      0.237932000     -0.097428000
C       -3.554875000     -1.569656000      1.333246000
C       -4.930213000     -1.551557000      1.473761000
C       -5.659677000     -0.587480000      0.791078000
C       -4.980788000      0.316357000     -0.005607000
H       -0.352297000      3.281871000     -2.947055000
H       -2.775998000      3.873751000     -2.914731000
H       -4.339777000      2.462983000     -1.608828000
H       -2.950544000     -2.303863000      1.850120000
H       -5.413366000     -2.283063000      2.108788000
H       -6.738609000     -0.541056000      0.877762000
H       -5.524415000      1.074073000     -0.554085000
N       -1.466534000      0.854835000     -0.921189000
N       -2.887739000     -0.696622000      0.568958000
Mn      -0.848888000     -0.623728000      0.360118000
C        0.809891000      1.134356000     -1.685785000
H        0.914602000      0.435351000     -2.523712000
P        1.183146000      0.147971000     -0.155967000
C        2.109342000      1.320173000      0.924253000
C        1.762635000      1.427220000      2.269038000
C        3.183587000      2.071888000      0.440760000
C        2.477654000      2.268352000      3.115630000
H        0.921588000      0.858384000      2.646808000
C        3.889793000      2.919283000      1.281966000
H        3.484713000      1.991650000     -0.598548000
C        3.538116000      3.017227000      2.624686000
H        2.199399000      2.339705000      4.161276000
H        4.719847000      3.498248000      0.892249000
H        4.093591000      3.674664000      3.284507000
C        2.544542000     -0.954695000     -0.714626000
C        3.420634000     -0.627808000     -1.751412000
C        2.706986000     -2.173218000     -0.054609000
C        4.437728000     -1.499267000     -2.119111000
H        3.314516000      0.310638000     -2.284944000
C        3.729016000     -3.041725000     -0.417041000
H        2.024938000     -2.447899000      0.742664000
C        4.595047000     -2.707461000     -1.450681000
H        5.108594000     -1.233676000     -2.928735000
H        3.841414000     -3.986095000      0.103516000
H        5.387396000     -3.389426000     -1.738553000
C       -0.395870000     -1.594969000      1.773457000
O       -0.102046000     -2.168291000      2.734514000
H       -0.900655000      0.515931000      1.497861000
C       -0.731791000     -1.982247000     -0.812283000
O       -0.622586000     -2.891889000     -1.516854000
H        1.492728000      1.968025000     -1.858505000

65
TSMn1-4
C        1.986470000     -1.431656000      0.972890000
C        0.062496000     -0.633256000      2.046190000
C        0.524163000     -1.144677000      3.265617000
C        1.728964000     -1.817312000      3.305178000
C        2.496120000     -1.949156000      2.150536000
C        2.720035000     -1.371085000     -0.312804000
C        2.666770000     -0.613116000     -2.495210000
C        3.947677000     -1.076224000     -2.740665000
C        4.628917000     -1.712921000     -1.715597000
C        4.007775000     -1.860122000     -0.486385000
H       -0.057848000     -0.986347000      4.164514000
H        2.095895000     -2.218368000      4.243120000
H        3.466154000     -2.424182000      2.186878000
H        2.097032000     -0.110981000     -3.266947000
H        4.393664000     -0.934032000     -3.716350000
H        5.633926000     -2.088173000     -1.866850000
H        4.524176000     -2.344064000      0.330939000
N        0.778356000     -0.851900000      0.925574000
N        2.060483000     -0.752184000     -1.313565000
Mn       0.103437000     -0.252420000     -0.906081000
C       -1.071929000      0.284948000      1.908732000
H       -0.381636000      1.384356000      1.826257000
P       -1.834248000      0.136723000      0.279335000
C       -2.883400000      1.631303000      0.062867000
C       -4.146941000      1.550837000     -0.526639000
C       -2.382352000      2.887004000      0.422128000
C       -4.892574000      2.700340000     -0.759176000
H       -4.567905000      0.591093000     -0.800191000
C       -3.136099000      4.031058000      0.191321000
H       -1.409521000      2.973897000      0.899784000
C       -4.388997000      3.944329000     -0.403278000
H       -5.872122000      2.617554000     -1.217063000
H       -2.735803000      4.996356000      0.481527000
H       -4.970732000      4.841473000     -0.584803000
C       -3.060329000     -1.229048000      0.317638000
C       -3.534874000     -1.756342000      1.517245000
C       -3.525973000     -1.761735000     -0.886925000
C       -4.459805000     -2.793895000      1.513309000
H       -3.179857000     -1.360379000      2.461914000
C       -4.456938000     -2.791304000     -0.891498000
H       -3.157354000     -1.367827000     -1.828987000
C       -4.924811000     -3.310332000      0.310470000
H       -4.819193000     -3.198455000      2.453035000
H       -4.810875000     -3.194466000     -1.833628000
H       -5.647449000     -4.118736000      0.308730000
C       -0.423331000      0.536881000     -2.432378000
O       -0.802979000      1.056810000     -3.384625000
C       -0.390866000     -1.848489000     -1.517448000
O       -0.633135000     -2.890718000     -1.934198000
C        1.080094000      2.312093000      0.466317000
O        0.459918000      2.389196000      1.655778000
C        2.564116000      1.989175000      0.525830000
C        3.373886000      2.121422000     -0.601277000
C        3.131998000      1.550506000      1.715587000
C        4.724962000      1.809061000     -0.544376000
H        2.936207000      2.471084000     -1.533009000
C        4.485477000      1.234663000      1.777736000
H        2.490973000      1.470922000      2.586033000
C        5.285793000      1.359866000      0.648720000
H        5.343416000      1.916420000     -1.429319000
H        4.916662000      0.892784000      2.713144000
H        6.342838000      1.120801000      0.697818000
H        0.944136000      3.212441000     -0.164007000
H        0.608176000      1.513327000     -0.228608000
H       -1.736442000      0.332542000      2.770431000

65
TSMn2-3
C        1.331356000     -2.376253000      1.289233000
C        0.014160000     -0.593956000      2.048762000
C        0.339091000     -0.913600000      3.377942000
C        1.158800000     -1.993278000      3.631716000
C        1.703132000     -2.726695000      2.576416000
C        1.963758000     -2.894874000      0.053195000
C        2.282914000     -2.520605000     -2.203344000
C        3.189588000     -3.562752000     -2.299090000
C        3.466962000     -4.307678000     -1.162587000
C        2.846613000     -3.967871000      0.028653000
H       -0.034066000     -0.291743000      4.182114000
H        1.416936000     -2.247405000      4.653712000
H        2.414964000     -3.518784000      2.764205000
H        2.021633000     -1.925494000     -3.069638000
H        3.657127000     -3.782728000     -3.250083000
H        4.159810000     -5.139925000     -1.200483000
H        3.046848000     -4.530112000      0.931101000
N        0.448521000     -1.397979000      1.054643000
N        1.674158000     -2.189504000     -1.061349000
Mn       0.051149000     -0.888937000     -0.892624000
C       -0.614488000      0.637104000      1.598439000
H       -0.994201000      1.303983000      2.369237000
P       -1.591816000      0.383403000      0.101274000
C       -2.020304000      2.082838000     -0.434970000
C       -3.212354000      2.704050000     -0.060998000
C       -1.096642000      2.788016000     -1.209958000
C       -3.473564000      4.012481000     -0.450642000
H       -3.943382000      2.165968000      0.532615000
C       -1.358136000      4.097287000     -1.592255000
H       -0.162745000      2.311875000     -1.487141000
C       -2.546937000      4.711438000     -1.214648000
H       -4.403492000      4.485887000     -0.155303000
H       -0.631411000      4.636598000     -2.189831000
H       -2.751213000      5.733007000     -1.516146000
C       -3.213209000     -0.354513000      0.517208000
C       -3.587634000     -0.612551000      1.833842000
C       -4.081275000     -0.702778000     -0.520621000
C       -4.815461000     -1.204811000      2.111385000
H       -2.917777000     -0.350304000      2.645535000
C       -5.308943000     -1.285891000     -0.242583000
H       -3.794954000     -0.515636000     -1.551089000
C       -5.677374000     -1.539148000      1.075352000
H       -5.096630000     -1.403377000      3.139769000
H       -5.976580000     -1.551603000     -1.054526000
H       -6.634082000     -2.001784000      1.291139000
C       -0.085671000     -0.272392000     -2.572363000
O       -0.180238000      0.131403000     -3.646118000
C       -1.042197000     -2.246707000     -1.274221000
O       -1.740267000     -3.124472000     -1.533407000
O        1.178081000      0.822613000     -0.238693000
C        2.539360000      0.739285000      0.036392000
H        2.739947000      0.065512000      0.888263000
H        3.058033000      0.301214000     -0.827732000
C        3.169001000      2.082912000      0.346089000
C        4.542962000      2.164278000      0.578636000
C        2.407958000      3.245252000      0.410976000
C        5.144072000      3.381442000      0.865934000
H        5.146325000      1.261304000      0.531829000
C        3.008196000      4.467231000      0.701098000
H        1.340924000      3.187348000      0.232332000
C        4.376041000      4.541215000      0.927546000
H        6.213665000      3.428831000      1.041423000
H        2.400833000      5.365103000      0.747628000
H        4.843991000      5.494000000      1.149723000
H        0.460021000      0.995818000      0.767340000

65
TSMn3-4
C        2.111562000     -1.204439000      1.186585000
C        0.163088000     -0.470960000      2.224679000
C        0.726416000     -0.699561000      3.477257000
C        2.011302000     -1.203655000      3.566534000
C        2.726777000     -1.447195000      2.404641000
C        2.798881000     -1.330669000     -0.119683000
C        2.591139000     -1.093666000     -2.408229000
C        3.923076000     -1.408574000     -2.613406000
C        4.711743000     -1.695391000     -1.510713000
C        4.142646000     -1.656371000     -0.248726000
H        0.156797000     -0.462169000      4.367262000
H        2.464872000     -1.383539000      4.534070000
H        3.746407000     -1.802117000      2.454445000
H        1.936592000     -0.859920000     -3.238438000
H        4.325120000     -1.421625000     -3.618017000
H        5.761112000     -1.937308000     -1.628786000
H        4.744434000     -1.862412000      0.625378000
N        0.844048000     -0.766641000      1.107496000
N        2.037232000     -1.051195000     -1.194330000
Mn       0.084714000     -0.548803000     -0.793797000
C       -1.190425000      0.170599000      2.103910000
H       -1.911676000     -0.297628000      2.776972000
P       -1.741318000      0.194629000      0.344820000
C       -2.684827000      1.733854000      0.078521000
C       -2.375239000      2.558308000     -1.000155000
C       -3.741575000      2.076027000      0.920035000
C       -3.113907000      3.708753000     -1.236915000
H       -1.543516000      2.307423000     -1.646721000
C       -4.469389000      3.238973000      0.694528000
H       -4.004952000      1.431020000      1.752454000
C       -4.158669000      4.054496000     -0.386368000
H       -2.865062000      4.343957000     -2.079786000
H       -5.282290000      3.503904000      1.361697000
H       -4.728073000      4.959949000     -0.565607000
C       -3.122683000     -1.039382000      0.319906000
C       -3.131949000     -2.154145000      1.159675000
C       -4.104059000     -0.945085000     -0.670669000
C       -4.108114000     -3.135922000      1.030462000
H       -2.366323000     -2.276443000      1.919131000
C       -5.077286000     -1.926115000     -0.803277000
H       -4.111821000     -0.094124000     -1.344242000
C       -5.085453000     -3.023403000      0.050748000
H       -4.099936000     -3.992366000      1.695956000
H       -5.832892000     -1.832397000     -1.575576000
H       -5.846833000     -3.788790000     -0.050746000
C       -0.565131000     -0.259155000     -2.440729000
O       -1.024490000     -0.095032000     -3.482504000
C       -0.452527000     -2.235765000     -0.915609000
O       -0.747023000     -3.340270000     -1.026110000
O        0.117350000      1.923269000      0.618109000
C        0.977284000      2.092724000     -0.395782000
H        0.870330000      1.332485000     -1.243601000
H        0.842429000      3.046306000     -0.966295000
C        2.461592000      2.028692000     -0.030480000
C        3.453794000      2.022848000     -1.012198000
C        2.840964000      1.950488000      1.303465000
C        4.794882000      1.926321000     -0.669550000
H        3.165971000      2.086061000     -2.059280000
C        4.184938000      1.857448000      1.654659000
H        2.050728000      1.951201000      2.046426000
C        5.166473000      1.839471000      0.671273000
H        5.554113000      1.915630000     -1.444997000
H        4.465249000      1.794144000      2.701755000
H        6.214406000      1.763924000      0.942328000
H       -1.070865000      1.219308000      2.382376000

65
TSMn4-5
C        1.644858000     -1.634800000      1.686388000
C       -0.593695000     -1.390813000      2.257386000
C       -0.314642000     -1.664925000      3.587584000
C        0.992735000     -1.943101000      3.959386000
C        1.986020000     -1.939225000      2.998476000
C        2.606924000     -1.584416000      0.567903000
C        2.877553000     -1.147712000     -1.681815000
C        4.226492000     -1.445717000     -1.628433000
C        4.775669000     -1.833662000     -0.415259000
C        3.955894000     -1.898172000      0.697129000
H       -1.115113000     -1.660980000      4.316775000
H        1.232805000     -2.157417000      4.994044000
H        3.012890000     -2.141657000      3.269668000
H        2.411051000     -0.832942000     -2.605876000
H        4.827829000     -1.364347000     -2.524312000
H        5.829387000     -2.071933000     -0.333136000
H        4.361158000     -2.187835000      1.657074000
N        0.378364000     -1.370345000      1.331301000
N        2.075047000     -1.222919000     -0.614758000
Mn       0.088483000     -0.753585000     -0.596047000
C       -1.990016000     -1.135541000      1.764525000
H       -2.610176000     -0.674446000      2.535366000
P       -1.922967000     -0.152519000      0.190810000
C       -2.199085000      1.570433000      0.754782000
C       -2.982510000      2.455266000      0.013151000
C       -1.543778000      2.034433000      1.897578000
C       -3.123644000      3.777005000      0.418338000
H       -3.489968000      2.114985000     -0.882984000
C       -1.693604000      3.354237000      2.303817000
H       -0.866006000      1.389024000      2.447878000
C       -2.486527000      4.227131000      1.568014000
H       -3.735750000      4.454067000     -0.167117000
H       -1.173679000      3.702288000      3.189271000
H       -2.599819000      5.258176000      1.884284000
C       -3.515913000     -0.559695000     -0.614344000
C       -4.727218000     -0.460098000      0.076717000
C       -3.524097000     -0.966599000     -1.946405000
C       -5.922281000     -0.771143000     -0.554285000
H       -4.737503000     -0.124533000      1.108796000
C       -4.723868000     -1.271866000     -2.581130000
H       -2.590470000     -1.043684000     -2.491012000
C       -5.921342000     -1.176599000     -1.886308000
H       -6.857463000     -0.691571000     -0.011363000
H       -4.718235000     -1.584297000     -3.619186000
H       -6.856758000     -1.414310000     -2.380673000
C       -0.052261000      0.064306000     -2.173358000
O       -0.163309000      0.623828000     -3.177011000
C       -0.463001000     -2.327926000     -1.243784000
O       -0.801094000     -3.337766000     -1.687672000
C        1.476861000      1.711049000      0.802283000
O        1.700149000      1.266854000      1.941106000
C        2.603404000      1.897460000     -0.188724000
C        2.358720000      2.391634000     -1.468002000
C        3.908684000      1.617753000      0.196023000
C        3.404365000      2.587353000     -2.358699000
H        1.337283000      2.608675000     -1.765639000
C        4.960530000      1.819530000     -0.690892000
H        4.079226000      1.247749000      1.200493000
C        4.711334000      2.300511000     -1.970659000
H        3.203809000      2.967181000     -3.354776000
H        5.978012000      1.601834000     -0.382631000
H        5.530355000      2.457329000     -2.664585000
H        0.656065000      2.436380000      0.641091000
H        0.636109000      0.726534000     -0.028914000
H       -2.447828000     -2.093896000      1.495021000

18
3
C       -1.943808000     -0.000188000      1.553991000
S       -1.467540000      0.000015000     -0.166622000
O       -1.900462000      1.262542000     -0.750231000
O       -1.900441000     -1.262357000     -0.750570000
C        0.319705000      0.000014000     -0.094195000
C        0.993991000      1.213918000     -0.054312000
C        0.993979000     -1.213902000     -0.054455000
C        2.379774000      1.206894000      0.033480000
H        0.442700000      2.144886000     -0.109886000
C        2.379763000     -1.206903000      0.033329000
H        0.442691000     -2.144864000     -0.110157000
C        3.068755000     -0.000010000      0.080345000
H        2.921103000      2.145178000      0.059101000
H        2.921081000     -2.145196000      0.058836000
H        4.150649000     -0.000019000      0.148613000
H       -3.034680000     -0.000217000      1.574251000
H       -1.554291000     -0.898997000      2.031182000
H       -1.554352000      0.898569000      2.031334000

21
4
C        1.455896000     -0.757088000      1.543503000
S        0.661830000     -1.205301000      0.023318000
O        0.337868000     -2.625206000      0.004929000
O        1.510987000     -0.698337000     -1.074021000
C       -0.862547000     -0.270603000      0.011545000
C       -2.050540000     -0.956985000     -0.202005000
C       -0.815037000      1.110227000      0.187855000
C       -3.236404000     -0.235126000     -0.249691000
H       -2.040283000     -2.033139000     -0.326292000
C       -2.015173000      1.809666000      0.145070000
H        0.142885000      1.620193000      0.380887000
C       -3.216926000      1.144208000     -0.076527000
H       -4.174334000     -0.751366000     -0.417978000
H       -2.009098000      2.884423000      0.288643000
H       -4.145880000      1.702820000     -0.109697000
H        2.361772000     -1.364429000      1.598807000
H        1.697112000      0.326835000      1.479555000
H        0.784294000     -1.002295000      2.366711000
O        2.014612000      2.057560000      0.714703000
H        2.064791000      2.755981000      1.362389000
Na       2.569647000      1.291624000     -1.119954000

21
5
C       -1.455706000      0.539600000      1.469198000
S       -0.627502000      1.157477000      0.097539000
O       -0.256250000      2.577014000      0.102028000
O       -1.395995000      0.746640000     -1.118829000
C        0.915574000      0.230015000      0.046896000
C        2.103480000      0.930175000     -0.104854000
C        0.901433000     -1.160188000      0.113966000
C        3.300073000      0.227459000     -0.192826000
H        2.079427000      2.012303000     -0.149939000
C        2.102119000     -1.851629000      0.030448000
H       -0.033274000     -1.692173000      0.253476000
C        3.299650000     -1.160015000     -0.125697000
H        4.233091000      0.766444000     -0.311155000
H        2.103585000     -2.934268000      0.090333000
H        4.234885000     -1.704765000     -0.191541000
H       -2.355615000      1.158437000      1.567088000
H       -1.977359000     -1.033620000      1.166054000
H       -0.813778000      0.700820000      2.340169000
O       -2.356752000     -1.922589000      0.751162000
H       -2.360721000     -2.595910000      1.429553000
Na      -2.727088000     -0.994358000     -1.186576000

18
6
C        1.817995000      0.208925000      1.338923000
S        1.082262000     -0.689061000      0.074166000
O        1.060437000     -2.154926000      0.162412000
O        1.675441000     -0.178526000     -1.205996000
C       -0.641868000     -0.161608000      0.073613000
C       -1.616391000     -1.117679000     -0.176790000
C       -0.982917000      1.174324000      0.257332000
C       -2.949169000     -0.729708000     -0.249585000
H       -1.324185000     -2.153018000     -0.303664000
C       -2.317275000      1.552373000      0.192813000
H       -0.216746000      1.907082000      0.481404000
C       -3.299504000      0.602144000     -0.066236000
H       -3.713917000     -1.472497000     -0.445398000
H       -2.589925000      2.590382000      0.346339000
H       -4.340394000      0.900800000     -0.120802000
H        2.778016000     -0.292862000      1.518040000
H        1.203633000      0.122960000      2.237654000
Na       2.630461000      1.719738000     -0.433816000

32
7
C        0.953862000     -0.068650000     -0.395194000
H        0.442205000     -1.029086000     -0.628153000
C        2.428901000     -0.441422000     -0.178519000
C        2.799471000     -1.591606000      0.518524000
C        3.425425000      0.386249000     -0.682352000
C        4.138909000     -1.898773000      0.721839000
H        2.031321000     -2.260885000      0.898058000
C        4.768096000      0.084200000     -0.480784000
H        3.119042000      1.257666000     -1.249487000
C        5.129584000     -1.057046000      0.225264000
H        4.411707000     -2.799096000      1.262410000
H        5.535690000      0.739059000     -0.880676000
H        6.176292000     -1.294553000      0.381573000
C        0.426303000      0.342028000      1.019349000
S       -1.276545000      0.924974000      1.084583000
O       -1.370316000      2.219505000      0.382104000
O       -1.710973000      0.904353000      2.476558000
C       -2.274899000     -0.249612000      0.175250000
C       -2.080291000     -0.411882000     -1.193817000
C       -3.258013000     -0.944947000      0.866257000
C       -2.898778000     -1.299615000     -1.877591000
H       -1.267922000      0.117522000     -1.689980000
C       -4.075954000     -1.821478000      0.163470000
H       -3.381662000     -0.791151000      1.931125000
C       -3.896796000     -1.996729000     -1.203172000
H       -2.753298000     -1.449962000     -2.940983000
H       -4.853384000     -2.366019000      0.686498000
H       -4.535525000     -2.683717000     -1.746968000
H        0.467044000     -0.467761000      1.751459000
O        0.746453000      0.875944000     -1.329134000
Na      -0.072029000      2.804275000     -1.349129000
H        0.989301000      1.198641000      1.404845000

35
8
C        0.310098000     -0.360123000     -0.214280000
S       -1.179879000     -0.018356000     -1.167548000
O       -1.185161000     -0.863953000     -2.354683000
O       -1.349467000      1.428518000     -1.371931000
C       -2.500898000     -0.536188000     -0.080051000
C       -2.728274000      0.190550000      1.085428000
C       -3.264924000     -1.641545000     -0.422022000
C       -3.755060000     -0.213754000      1.926206000
H       -2.101752000      1.043464000      1.335819000
C       -4.294768000     -2.028905000      0.427848000
H       -3.058178000     -2.179042000     -1.339643000
C       -4.536759000     -1.318072000      1.596674000
H       -3.946291000      0.333806000      2.841782000
H       -4.905574000     -2.887571000      0.174841000
H       -5.337723000     -1.626609000      2.259018000
C        1.546289000      0.485666000     -0.648456000
O        1.455240000      1.765950000     -0.203667000
H        0.444459000     -1.436734000     -0.335340000
H        0.083365000     -0.139636000      0.830889000
H        0.581899000      2.066532000      1.045007000
C        2.781966000     -0.260417000     -0.124845000
C        3.160447000     -1.500290000     -0.641172000
C        3.552066000      0.311149000      0.880354000
C        4.279222000     -2.160865000     -0.151025000
H        2.578812000     -1.949353000     -1.442487000
C        4.672455000     -0.348141000      1.376236000
H        3.260897000      1.288832000      1.245846000
C        5.038309000     -1.586972000      0.865027000
H        4.563819000     -3.122224000     -0.565566000
H        5.265335000      0.110543000      2.160956000
H        5.913594000     -2.100116000      1.248379000
H        1.604887000      0.424108000     -1.753441000
O       -0.193350000      2.479987000      1.558498000
H        0.133241000      2.728727000      2.422543000
Na      -0.143802000      3.187491000     -0.702646000

35
9
C        0.352608000     -0.323518000     -0.119749000
S       -1.116539000     -0.252157000     -1.159887000
O       -1.050377000     -1.316908000     -2.151973000
O       -1.301710000      1.118986000     -1.661097000
C       -2.456328000     -0.585298000     -0.027148000
C       -2.653407000      0.282662000      1.044345000
C       -3.278956000     -1.676764000     -0.265158000
C       -3.717172000      0.030171000      1.899789000
H       -1.965524000      1.116474000      1.218089000
C       -4.343592000     -1.905946000      0.598336000
H       -3.087005000     -2.327683000     -1.109699000
C       -4.560156000     -1.054883000      1.675373000
H       -3.888786000      0.684961000      2.746443000
H       -5.001445000     -2.750128000      0.428287000
H       -5.388848000     -1.240992000      2.349453000
C        1.560169000      0.447066000     -0.697186000
O        1.455033000      1.815561000     -0.448629000
H        0.548977000     -1.390092000     -0.007394000
H        0.084249000      0.120804000      0.841838000
H        0.903671000      1.990784000      0.415518000
C        2.823870000     -0.165233000     -0.103908000
C        3.345608000     -1.342515000     -0.638482000
C        3.455132000      0.422188000      0.986680000
C        4.477891000     -1.927334000     -0.087251000
H        2.862764000     -1.801927000     -1.496879000
C        4.587196000     -0.164335000      1.542580000
H        3.061876000      1.346614000      1.393010000
C        5.101451000     -1.339266000      1.008538000
H        4.878627000     -2.838959000     -0.516967000
H        5.071144000      0.301623000      2.394181000
H        5.986897000     -1.793174000      1.439644000
H        1.601997000      0.294060000     -1.782633000
O       -0.255346000      2.368966000      1.242234000
H       -0.090751000      2.636449000      2.143641000
Na      -0.605445000      3.055534000     -0.785744000

32
10
C        0.917204000      0.218758000     -0.512446000
H        0.274760000     -0.539942000     -0.988547000
C        2.246690000     -0.441041000     -0.226519000
C        2.273613000     -1.618227000      0.522516000
C        3.445864000      0.091893000     -0.687072000
C        3.477223000     -2.243337000      0.813922000
H        1.341030000     -2.047666000      0.876012000
C        4.654316000     -0.532998000     -0.392151000
H        3.431573000      0.988181000     -1.294568000
C        4.675090000     -1.699714000      0.359244000
H        3.481436000     -3.160361000      1.393029000
H        5.581654000     -0.106581000     -0.759453000
H        5.616524000     -2.188358000      0.584475000
C        0.326708000      0.787956000      0.763476000
S       -1.312060000      1.213833000      0.635664000
O       -1.392535000      2.179747000     -0.503129000
O       -1.847434000      1.647330000      1.927116000
C       -2.315430000     -0.184882000      0.103452000
C       -2.632100000     -0.357562000     -1.237906000
C       -2.674472000     -1.139606000      1.050624000
C       -3.320329000     -1.499823000     -1.634959000
H       -2.364880000      0.407757000     -1.955805000
C       -3.364665000     -2.272886000      0.646451000
H       -2.431226000     -0.984283000      2.095492000
C       -3.683555000     -2.456350000     -0.696446000
H       -3.573620000     -1.637839000     -2.680001000
H       -3.658202000     -3.014130000      1.380916000
H       -4.220815000     -3.344924000     -1.008320000
H        0.511208000      0.216414000      1.668140000
O        1.118555000      1.249682000     -1.516912000
Na       0.870418000      3.093252000     -0.009221000
H        0.243312000      1.437464000     -1.870258000

32
11
C       -1.172934000     -0.061846000     -0.372202000
H       -0.820256000      0.949429000     -0.097291000
C       -2.557935000     -0.323457000      0.030389000
C       -3.245870000      0.727776000      0.645825000
C       -3.214382000     -1.542963000     -0.169061000
C       -4.562097000      0.563152000      1.056549000
H       -2.722339000      1.669218000      0.788193000
C       -4.527342000     -1.704567000      0.242594000
H       -2.700163000     -2.369320000     -0.647584000
C       -5.203643000     -0.652691000      0.856670000
H       -5.085874000      1.384538000      1.532366000
H       -5.028648000     -2.653050000      0.085699000
H       -6.231387000     -0.784913000      1.176530000
C       -0.348775000     -0.922368000     -0.970530000
S        1.290532000     -0.432824000     -1.404555000
O        1.266903000      0.960689000     -1.876929000
O        1.830864000     -1.447568000     -2.297247000
C        2.235991000     -0.444169000      0.113965000
C        1.992090000      0.533143000      1.076375000
C        3.196249000     -1.432034000      0.283457000
C        2.750617000      0.502909000      2.239271000
H        1.216329000      1.299173000      0.940921000
C        3.946115000     -1.440404000      1.453491000
H        3.356651000     -2.172331000     -0.490744000
C        3.723009000     -0.475330000      2.427681000
H        2.578235000      1.251640000      3.004258000
H        4.703828000     -2.201256000      1.600252000
H        4.307538000     -0.485808000      3.341032000
H       -0.550884000     -1.955102000     -1.231375000
O       -0.304920000      2.652994000      0.573300000
Na       0.591131000      2.986283000     -1.242962000
H       -0.583320000      2.852030000      1.463378000

29
12
C       -0.290944000      0.653592000     -0.508807000
S        1.232582000      1.422372000     -0.045870000
O        1.089245000      1.980772000      1.291770000
C       -1.317911000      0.635935000      0.337258000
C       -2.644755000      0.058377000      0.095900000
C       -3.007268000     -0.531656000     -1.120499000
C       -3.584212000      0.097634000      1.129832000
C       -4.271253000     -1.071928000     -1.290204000
H       -2.300425000     -0.566047000     -1.941856000
C       -4.851332000     -0.443919000      0.959249000
H       -3.315876000      0.557972000      2.075123000
C       -5.196802000     -1.030948000     -0.250778000
H       -4.538716000     -1.526537000     -2.237254000
H       -5.568907000     -0.406014000      1.770804000
H       -6.184839000     -1.455726000     -0.387532000
H       -0.276199000      0.237918000     -1.509616000
H       -1.169901000      1.097903000      1.310982000
O        1.653963000      2.264933000     -1.156353000
C        2.356850000      0.034021000      0.044565000
C        3.146677000     -0.269558000     -1.056342000
C        2.395358000     -0.728567000      1.206350000
C        3.998267000     -1.365354000     -0.987894000
H        3.106179000      0.354708000     -1.940744000
C        3.249141000     -1.820691000      1.261299000
H        1.776871000     -0.461687000      2.054966000
C        4.046306000     -2.138827000      0.165869000
H        4.626878000     -1.611411000     -1.835672000
H        3.295629000     -2.421439000      2.162018000
H        4.713587000     -2.991894000      0.214577000

32
13
C        0.889183000      1.831275000     -0.751646000
S       -0.683081000      0.980624000     -0.152519000
O       -1.657849000      2.067535000     -0.593573000
O       -0.451312000      1.021230000      1.347903000
C        4.866929000     -1.069218000      0.836514000
C        4.928150000     -0.832837000     -0.529963000
C        3.816841000     -0.327864000     -1.198293000
C        2.639726000     -0.047223000     -0.511553000
C        2.585901000     -0.286377000      0.863236000
C        3.691515000     -0.794041000      1.530157000
H        5.728942000     -1.468674000      1.359641000
H        5.838482000     -1.047194000     -1.079395000
H        1.672380000     -0.063846000      1.405827000
H        3.636865000     -0.977826000      2.597956000
C        1.442111000      0.505806000     -1.248350000
H        1.658340000      0.522867000     -2.321429000
O        0.259189000     -0.260536000     -1.022958000
H        1.422648000      2.325923000      0.059066000
H        0.650082000      2.537013000     -1.545483000
H        3.866367000     -0.154205000     -2.269189000
C       -1.972493000     -0.374601000     -0.144066000
C       -1.871104000     -1.406413000      0.782582000
C       -3.021422000     -0.358244000     -1.054668000
C       -2.830214000     -2.412190000      0.808081000
H       -1.049093000     -1.410597000      1.487582000
C       -3.976471000     -1.370392000     -1.031076000
H       -3.092138000      0.452034000     -1.769850000
C       -3.884533000     -2.397304000     -0.099132000
H       -2.750938000     -3.212309000      1.536428000
H       -4.792534000     -1.355596000     -1.745806000
H       -4.630608000     -3.184248000     -0.080780000
Na      -2.386768000      2.250779000      1.585801000

16
14
C       -1.953435000     -0.525706000     -0.067030000
H       -2.193466000     -1.575590000     -0.222351000
C       -0.510556000     -0.220730000     -0.039087000
C        0.403354000     -1.277467000      0.002673000
C       -0.009724000      1.086151000     -0.055811000
C        1.771776000     -1.041884000      0.041006000
H        0.032474000     -2.297782000      0.009078000
C        1.355724000      1.323126000     -0.018587000
H       -0.692446000      1.926893000     -0.108501000
C        2.253353000      0.260608000      0.032067000
H        2.462576000     -1.877117000      0.075600000
H        1.724500000      2.342927000     -0.034911000
H        3.320763000      0.448979000      0.059739000
C       -2.955630000      0.335631000      0.088985000
H       -2.798115000      1.394737000      0.266804000
H       -3.985465000     -0.001424000      0.049248000

21
TS4-5
C       -1.467643000      0.531455000      1.474948000
S       -0.646292000      1.146594000      0.083483000
O       -0.303237000      2.570622000      0.095923000
O       -1.419935000      0.713671000     -1.116966000
C        0.904525000      0.237069000      0.039391000
C        2.082374000      0.948833000     -0.135667000
C        0.902399000     -1.151491000      0.139889000
C        3.285480000      0.257006000     -0.216281000
H        2.046507000      2.029458000     -0.203693000
C        2.111348000     -1.829800000      0.064943000
H       -0.028967000     -1.687258000      0.298646000
C        3.299787000     -1.128629000     -0.116340000
H        4.211986000      0.802625000     -0.353459000
H        2.126145000     -2.910455000      0.151747000
H        4.240509000     -1.664608000     -0.175616000
H       -2.359322000      1.159427000      1.583489000
H       -1.893364000     -0.862764000      1.188872000
H       -0.813527000      0.685908000      2.337604000
O       -2.264340000     -1.867705000      0.763824000
H       -2.302985000     -2.516912000      1.463640000
Na      -2.699622000     -1.081844000     -1.188592000

35
TS8-9
C        0.334027000     -0.365467000     -0.212981000
S       -1.164813000     -0.122979000     -1.187095000
O       -1.166098000     -1.069041000     -2.295190000
O       -1.334110000      1.299337000     -1.521881000
C       -2.476394000     -0.550867000     -0.052031000
C       -2.631350000      0.209728000      1.104357000
C       -3.313383000     -1.612039000     -0.362825000
C       -3.663870000     -0.120658000      1.970957000
H       -1.938208000      1.022936000      1.328094000
C       -4.347613000     -1.920987000      0.512925000
H       -3.156381000     -2.176787000     -1.273962000
C       -4.519594000     -1.178436000      1.674681000
H       -3.800544000      0.448875000      2.883014000
H       -5.016484000     -2.742929000      0.286376000
H       -5.323545000     -1.427287000      2.358312000
C        1.548384000      0.465974000     -0.695085000
O        1.438757000      1.791434000     -0.323131000
H        0.507274000     -1.440709000     -0.270035000
H        0.096724000     -0.080870000      0.813526000
H        0.799851000      1.945352000      0.624366000
C        2.800003000     -0.206895000     -0.130483000
C        3.271569000     -1.403616000     -0.670255000
C        3.479027000      0.364618000      0.939026000
C        4.397486000     -2.022061000     -0.143065000
H        2.755702000     -1.851666000     -1.515644000
C        4.604839000     -0.254704000      1.471655000
H        3.123969000      1.306677000      1.338931000
C        5.066988000     -1.449149000      0.934027000
H        4.757677000     -2.948880000     -0.576470000
H        5.125325000      0.201467000      2.307055000
H        5.947495000     -1.929562000      1.346304000
H        1.608872000      0.386811000     -1.790895000
O       -0.145837000      2.289280000      1.381566000
H        0.142181000      2.483533000      2.271088000
Na      -0.421391000      3.140906000     -0.646625000

35
TS9-10
C        0.230362000     -0.021670000     -0.144980000
S       -1.211670000      0.487532000     -1.016715000
O       -1.242512000      0.090010000     -2.427659000
O       -1.425392000      1.933448000     -0.758069000
C       -2.532578000     -0.382418000     -0.173396000
C       -2.734174000     -0.159880000      1.185302000
C       -3.344474000     -1.238051000     -0.902600000
C       -3.775968000     -0.820701000      1.821141000
H       -2.071223000      0.502419000      1.733599000
C       -4.389651000     -1.886815000     -0.254696000
H       -3.157884000     -1.383868000     -1.959631000
C       -4.603461000     -1.678636000      1.102174000
H       -3.944990000     -0.662361000      2.880132000
H       -5.035949000     -2.554010000     -0.813202000
H       -5.419519000     -2.186962000      1.603729000
C        1.493428000      0.380418000     -0.888187000
O        1.656668000      1.810372000     -0.743315000
H        0.166215000     -1.110558000     -0.081051000
H        0.182107000      0.593836000      1.155515000
C        2.694510000     -0.344603000     -0.320857000
C        3.426461000     -1.230477000     -1.105466000
C        3.085030000     -0.119331000      1.000476000
C        4.534294000     -1.888813000     -0.579905000
H        3.128954000     -1.407103000     -2.134736000
C        4.190844000     -0.773486000      1.523760000
H        2.501814000      0.562178000      1.611188000
C        4.919163000     -1.659652000      0.734408000
H        5.098688000     -2.576084000     -1.200536000
H        4.485946000     -0.595377000      2.552215000
H        5.784264000     -2.168666000      1.144936000
H        1.424701000      0.162454000     -1.962190000
O        0.143726000      1.316415000      2.101171000
H        0.298390000      0.822036000      2.903830000
Na       0.116613000      2.897827000      0.609759000
H        2.439823000      2.068194000     -1.233772000

32
TS10-11
C        0.921048000      0.141832000     -0.137002000
H        0.399502000     -0.125339000     -1.046594000
C        2.268435000     -0.435268000      0.016177000
C        2.620642000     -1.555403000     -0.736546000
C        3.201101000      0.102105000      0.905995000
C        3.870388000     -2.143282000     -0.586377000
H        1.907593000     -1.968209000     -1.442480000
C        4.449606000     -0.483048000      1.053447000
H        2.952044000      0.997876000      1.463233000
C        4.787436000     -1.611038000      0.311137000
H        4.128662000     -3.017512000     -1.173791000
H        5.166562000     -0.054785000      1.745351000
H        5.764114000     -2.067245000      0.427721000
C        0.231089000      0.647887000      0.911942000
S       -1.425365000      1.146600000      0.757374000
O       -1.554104000      2.152617000     -0.319057000
O       -1.914352000      1.507059000      2.082250000
C       -2.328362000     -0.286542000      0.182667000
C       -2.550695000     -0.463416000     -1.176510000
C       -2.755309000     -1.220189000      1.119525000
C       -3.212875000     -1.607773000     -1.604577000
H       -2.223003000      0.288577000     -1.883272000
C       -3.419677000     -2.355921000      0.679612000
H       -2.578244000     -1.052615000      2.175125000
C       -3.644035000     -2.550946000     -0.679642000
H       -3.395108000     -1.758575000     -2.662195000
H       -3.764090000     -3.089058000      1.399435000
H       -4.161231000     -3.441393000     -1.018534000
H        0.627594000      0.809123000      1.905916000
O        1.703327000      1.723689000     -1.557936000
Na       0.259310000      3.137224000     -1.228921000
H        2.617303000      1.483171000     -1.690932000

32
TS13-14
C        1.194346000      2.026782000     -0.538814000
S       -0.890779000      0.926167000      0.015128000
O       -1.616782000      2.099029000     -0.531353000
O       -0.559377000      0.967557000      1.467544000
C        4.475490000     -1.720176000      0.603196000
C        4.540053000     -1.358181000     -0.735882000
C        3.519538000     -0.602182000     -1.303509000
C        2.430779000     -0.190345000     -0.540313000
C        2.371621000     -0.559308000      0.805378000
C        3.385855000     -1.319345000      1.371007000
H        5.266810000     -2.314589000      1.046668000
H        5.382073000     -1.670333000     -1.344282000
H        1.526491000     -0.241567000      1.407288000
H        3.326163000     -1.601169000      2.416959000
C        1.357280000      0.673734000     -1.153808000
H        1.483823000      0.685890000     -2.239811000
O        0.053755000      0.017367000     -0.965463000
H        2.020886000      2.280719000      0.135204000
H        1.072505000      2.812377000     -1.292231000
H        3.571411000     -0.329224000     -2.353181000
C       -2.157889000     -0.365845000     -0.026138000
C       -1.902023000     -1.582120000      0.598193000
C       -3.371861000     -0.127339000     -0.650577000
C       -2.877341000     -2.567900000      0.593587000
H       -0.948533000     -1.755722000      1.082120000
C       -4.346108000     -1.121148000     -0.649607000
H       -3.547139000      0.828093000     -1.127881000
C       -4.100827000     -2.338647000     -0.029788000
H       -2.683137000     -3.518360000      1.077631000
H       -5.297736000     -0.939695000     -1.136476000
H       -4.861436000     -3.111426000     -0.030940000
Na      -0.199452000      3.299711000      1.117591000

31
15
C       -1.006043000     -0.137467000     -0.571911000
H       -0.453561000      0.807509000     -0.528827000
C       -2.447062000      0.133172000     -0.190592000
C       -3.219069000      0.932846000     -1.037643000
C       -3.037930000     -0.364724000      0.968014000
C       -4.540235000      1.226296000     -0.736292000
H       -2.774144000      1.326765000     -1.946587000
C       -4.365077000     -0.073369000      1.272419000
H       -2.472285000     -0.990893000      1.648865000
C       -5.120490000      0.721987000      0.423918000
H       -5.121574000      1.847323000     -1.408943000
H       -4.806435000     -0.474939000      2.177948000
H       -6.154897000      0.945695000      0.659047000
C       -0.304435000     -1.171147000      0.293157000
S        1.373406000     -1.528114000     -0.253804000
O        1.343874000     -1.794503000     -1.686580000
O        1.917079000     -2.518660000      0.665854000
C        2.245615000      0.011638000      0.004615000
C        2.420283000      0.882514000     -1.063194000
C        2.717168000      0.310531000      1.277546000
C        3.077203000      2.086796000     -0.844938000
H        2.057587000      0.610481000     -2.047007000
C        3.370401000      1.517701000      1.482777000
H        2.592113000     -0.399797000      2.086248000
C        3.546484000      2.403582000      0.424772000
H        3.225460000      2.775838000     -1.668026000
H        3.750514000      1.762712000      2.467524000
H        4.058362000      3.344770000      0.590028000
H       -0.800264000     -2.145242000      0.255774000
H       -0.973280000     -0.471769000     -1.612567000
H       -0.210596000     -0.865465000      1.337329000

80
Mn6¦Á
C        0.160776000     -2.688504000      1.048902000
C       -1.402478000     -1.286284000      2.061950000
C       -1.092209000     -1.790641000      3.313131000
C       -0.130468000     -2.788759000      3.415286000
C        0.496280000     -3.252445000      2.276635000
C        0.717140000     -3.123298000     -0.242576000
C        0.572789000     -2.914361000     -2.546575000
C        1.539695000     -3.875148000     -2.745936000
C        2.127102000     -4.468300000     -1.634008000
C        1.712472000     -4.090360000     -0.373291000
H       -1.581033000     -1.391817000      4.192068000
H        0.130136000     -3.196896000      4.384026000
H        1.252561000     -4.022079000      2.342792000
H        0.103901000     -2.409622000     -3.380906000
H        1.838357000     -4.134371000     -3.752790000
H        2.903002000     -5.215282000     -1.751667000
H        2.159916000     -4.533848000      0.505743000
N       -0.803800000     -1.746810000      0.949479000
N        0.160737000     -2.540366000     -1.325547000
Mn      -1.196204000     -1.077623000     -0.922598000
C       -2.447553000     -0.217761000      1.886256000
H       -3.439798000     -0.669388000      1.975096000
P       -2.320751000      0.535833000      0.195298000
C       -1.513548000      2.160885000      0.437570000
C       -0.602258000      2.606920000     -0.519808000
C       -1.794615000      2.971220000      1.540134000
C        0.035518000      3.833379000     -0.364313000
H       -0.376155000      1.992586000     -1.385295000
C       -1.152340000      4.190447000      1.697444000
H       -2.521178000      2.657197000      2.281486000
C       -0.231135000      4.620449000      0.747615000
H        0.748884000      4.165607000     -1.109527000
H       -1.370482000      4.806589000      2.562342000
H        0.275476000      5.570308000      0.875269000
C       -4.048375000      0.991346000     -0.223491000
C       -5.056436000      0.027961000     -0.130172000
C       -4.364553000      2.254162000     -0.724760000
C       -6.356563000      0.328577000     -0.510527000
H       -4.834346000     -0.969565000      0.233165000
C       -5.666430000      2.550017000     -1.112891000
H       -3.597323000      3.014528000     -0.813377000
C       -6.664693000      1.591679000     -1.003127000
H       -7.127790000     -0.428894000     -0.429215000
H       -5.896720000      3.535210000     -1.502498000
H       -7.679992000      1.824569000     -1.303738000
C       -1.352712000     -0.315417000     -2.552068000
O       -1.530837000      0.180220000     -3.571240000
H        0.635543000     -0.276760000     -0.602997000
C       -2.628614000     -2.062705000     -1.251802000
O       -3.515040000     -2.757717000     -1.487738000
H       -2.365021000      0.523511000      2.682618000
C        2.249505000     -0.613423000      0.894462000
H        2.874858000     -1.467512000      0.669465000
C        2.008214000     -0.249523000      2.241554000
C        2.568947000     -0.997701000      3.310836000
C        1.162483000      0.831424000      2.619969000
C        2.284109000     -0.709668000      4.634402000
H        3.242278000     -1.816283000      3.072538000
C        0.881845000      1.103950000      3.944730000
H        0.703501000      1.454010000      1.860475000
C        1.422281000      0.331316000      4.974365000
H        2.737198000     -1.311794000      5.416956000
H        0.225250000      1.936508000      4.182789000
H        1.200711000      0.552166000      6.012342000
C        1.644421000      0.107217000     -0.200603000
S        2.603607000      0.126260000     -1.730379000
O        1.719105000      0.594862000     -2.797841000
O        3.304196000     -1.143150000     -1.892550000
C        3.816714000      1.407572000     -1.432993000
C        3.660038000      2.638614000     -2.055143000
C        4.874060000      1.153816000     -0.567448000
C        4.591050000      3.639609000     -1.806766000
H        2.830816000      2.795545000     -2.734360000
C        5.791646000      2.165578000     -0.319847000
H        4.973634000      0.184601000     -0.095949000
C        5.650039000      3.403757000     -0.937642000
H        4.488226000      4.602667000     -2.293246000
H        6.618403000      1.985508000      0.357168000
H        6.372776000      4.188065000     -0.742554000
H        1.442243000      1.160783000      0.004035000

80
Mn6¦Â
C        0.267918000      1.781826000     -2.476934000
C       -0.421989000     -0.439703000     -2.548011000
C        0.224983000     -0.621511000     -3.766613000
C        0.888641000      0.440775000     -4.343783000
C        0.919096000      1.664186000     -3.689252000
C        0.276277000      3.003224000     -1.641756000
C       -0.450500000      3.960299000      0.336244000
C        0.257568000      5.123889000      0.091245000
C        0.997372000      5.215354000     -1.077587000
C        1.008224000      4.141991000     -1.953396000
H        0.215784000     -1.597924000     -4.233035000
H        1.402431000      0.317056000     -5.289269000
H        1.461650000      2.496706000     -4.114654000
H       -1.031671000      3.840370000      1.241192000
H        0.229896000      5.929908000      0.812647000
H        1.566876000      6.108824000     -1.304073000
H        1.593238000      4.185990000     -2.861358000
N       -0.412150000      0.749755000     -1.938615000
N       -0.449051000      2.923829000     -0.507071000
Mn      -1.435837000      1.153988000     -0.221849000
C       -1.114244000     -1.592360000     -1.871700000
H       -1.836725000     -2.044909000     -2.554474000
P       -1.979072000     -1.044412000     -0.327262000
C       -1.398330000     -2.104927000      1.048698000
C       -2.183023000     -2.125438000      2.207595000
C       -0.184688000     -2.786807000      1.032411000
C       -1.762159000     -2.824107000      3.328120000
H       -3.128363000     -1.593342000      2.238282000
C        0.230195000     -3.490611000      2.160552000
H        0.468171000     -2.751305000      0.167003000
C       -0.551214000     -3.510798000      3.306173000
H       -2.378737000     -2.831816000      4.219985000
H        1.180607000     -4.012139000      2.138090000
H       -0.218635000     -4.054661000      4.183252000
C       -3.699512000     -1.641660000     -0.533258000
C       -3.946606000     -2.937168000     -0.995945000
C       -4.774100000     -0.833335000     -0.170143000
C       -5.247069000     -3.402797000     -1.116697000
H       -3.119960000     -3.592555000     -1.251450000
C       -6.078498000     -1.304027000     -0.284391000
H       -4.599757000      0.164690000      0.213438000
C       -6.315992000     -2.584451000     -0.763253000
H       -5.427708000     -4.407762000     -1.481092000
H       -6.906345000     -0.664972000      0.000924000
H       -7.332297000     -2.950347000     -0.857581000
C       -2.234901000      1.465198000      1.364967000
O       -2.801362000      1.641353000      2.348356000
H        0.160681000      0.408804000      0.601171000
C       -2.877664000      1.726745000     -1.093307000
O       -3.771377000      2.144486000     -1.681758000
H       -0.348365000     -2.338761000     -1.648636000
C        1.244317000      0.702234000      0.885076000
H        1.540085000      1.466529000      0.167678000
C        1.135012000      1.292510000      2.266984000
C        1.772645000      2.490722000      2.580844000
C        0.396603000      0.644425000      3.255858000
C        1.664586000      3.038591000      3.854185000
H        2.356106000      2.996091000      1.817244000
C        0.290185000      1.186321000      4.530331000
H       -0.106094000     -0.288780000      3.017368000
C        0.921447000      2.388168000      4.832881000
H        2.162295000      3.975355000      4.082439000
H       -0.293051000      0.671822000      5.286462000
H        0.833076000      2.816481000      5.825378000
C        2.183881000     -0.434239000      0.812732000
S        2.699628000     -0.922080000     -0.705406000
O        2.829859000      0.252209000     -1.594264000
O        1.962106000     -2.061471000     -1.324151000
C        4.356513000     -1.603943000     -0.453597000
C        5.253708000     -0.945415000      0.378681000
C        4.734981000     -2.746483000     -1.146514000
C        6.542753000     -1.442282000      0.521523000
H        4.922116000     -0.068009000      0.922289000
C        6.027044000     -3.238313000     -0.999520000
H        4.011750000     -3.243911000     -1.780777000
C        6.930195000     -2.587556000     -0.167249000
H        7.244441000     -0.936828000      1.175779000
H        6.325862000     -4.134406000     -1.532315000
H        7.935541000     -2.977140000     -0.049084000
H        2.077737000     -1.258189000      1.510010000

80
Mn7¦Â
C        1.494688000     -1.435569000      2.121664000
C       -0.509945000     -0.252654000      2.147346000
C       -0.325915000      0.074684000      3.487975000
C        0.806529000     -0.371967000      4.143586000
C        1.740701000     -1.129726000      3.451600000
C        2.416592000     -2.226126000      1.271527000
C        2.746421000     -3.171807000     -0.809501000
C        4.012204000     -3.615976000     -0.463485000
C        4.483820000     -3.344167000      0.811244000
C        3.676648000     -2.639247000      1.689593000
H       -1.058299000      0.695261000      3.988696000
H        0.971054000     -0.125687000      5.185880000
H        2.636559000     -1.476690000      3.947455000
H        2.339214000     -3.351209000     -1.796029000
H        4.608388000     -4.157718000     -1.186059000
H        5.470442000     -3.669905000      1.118632000
H        4.033505000     -2.405268000      2.683309000
N        0.379884000     -1.016713000      1.497300000
N        1.966371000     -2.491049000      0.031620000
Mn       0.132180000     -1.671452000     -0.443815000
C       -1.640499000      0.329702000      1.355593000
P       -1.841866000     -0.528876000     -0.265203000
C       -2.476525000      0.775340000     -1.371909000
C       -1.695409000      1.189727000     -2.445200000
C       -3.717431000      1.377598000     -1.144855000
C       -2.139465000      2.212625000     -3.276848000
H       -0.725910000      0.742685000     -2.620064000
C       -4.161491000      2.391867000     -1.979321000
H       -4.337934000      1.051288000     -0.316399000
C       -3.369355000      2.812348000     -3.045830000
H       -1.513763000      2.539368000     -4.098904000
H       -5.124732000      2.857016000     -1.800608000
H       -3.715854000      3.608306000     -3.696041000
C       -3.307656000     -1.608843000     -0.060452000
C       -3.730146000     -2.063285000      1.187212000
C       -3.940402000     -2.091155000     -1.208941000
C       -4.777108000     -2.973355000      1.287295000
H       -3.239281000     -1.723394000      2.092761000
C       -4.984461000     -2.998736000     -1.107407000
H       -3.615102000     -1.753686000     -2.188150000
C       -5.406702000     -3.441102000      0.142094000
H       -5.096408000     -3.319953000      2.263945000
H       -5.467263000     -3.365067000     -2.006403000
H       -6.219893000     -4.153975000      0.220284000
C       -0.062824000     -2.132349000     -2.177407000
O       -0.229762000     -2.406901000     -3.279194000
H        0.674505000      3.937666000     -0.681625000
C       -0.664751000     -3.187062000      0.053317000
O       -1.094582000     -4.207569000      0.362046000
H       -1.329638000      1.344502000      1.083854000
C        0.786052000      3.525224000      0.324623000
H        1.632486000      4.046349000      0.798790000
C       -0.469212000      3.812594000      1.118752000
C       -1.717652000      3.845800000      0.494506000
C       -0.417724000      3.953631000      2.505104000
C       -2.879838000      4.014349000      1.235811000
H       -1.776976000      3.710305000     -0.581470000
C       -1.580409000      4.114735000      3.252957000
H        0.547005000      3.930879000      3.004050000
C       -2.817298000      4.145249000      2.620162000
H       -3.839015000      4.039465000      0.729803000
H       -1.517619000      4.225874000      4.330729000
H       -3.725783000      4.277624000      3.197806000
C        0.982882000      2.031567000      0.229761000
S        1.676388000      1.364205000     -1.106691000
O        1.310448000      2.083862000     -2.335655000
O        1.461366000     -0.119451000     -1.106414000
C        3.493122000      1.438605000     -1.083231000
C        4.097670000      2.670979000     -1.319995000
C        4.262035000      0.341692000     -0.716397000
C        5.473119000      2.800529000     -1.187845000
H        3.492164000      3.518498000     -1.621049000
C        5.639972000      0.476823000     -0.585826000
H        3.779953000     -0.613575000     -0.557584000
C        6.247398000      1.704879000     -0.816257000
H        5.943732000      3.758861000     -1.378140000
H        6.240071000     -0.383873000     -0.309565000
H        7.321746000      1.810019000     -0.713232000
H        1.266057000      1.502119000      1.135049000
H       -2.561475000      0.406346000      1.935964000

80
Mn8
C        1.407330000     -1.153922000      2.330709000
C       -0.689288000     -0.053689000      2.324624000
C       -0.324725000      0.554649000      3.575502000
C        0.888103000      0.300017000      4.142537000
C        1.805437000     -0.570976000      3.516130000
C        2.274432000     -2.061588000      1.538753000
C        2.545555000     -3.155564000     -0.479905000
C        3.799117000     -3.619996000     -0.123128000
C        4.283450000     -3.307723000      1.138917000
C        3.513472000     -2.520024000      1.976809000
H       -1.032729000      1.225053000      4.048837000
H        1.153873000      0.771568000      5.083164000
H        2.771674000     -0.768874000      3.957349000
H        2.113501000     -3.394106000     -1.443768000
H        4.368786000     -4.223951000     -0.817294000
H        5.249829000     -3.672808000      1.466894000
H        3.869607000     -2.265206000      2.965948000
N        0.218212000     -0.918030000      1.756046000
N        1.792763000     -2.403064000      0.327869000
Mn      -0.129241000     -1.757084000     -0.074309000
C       -1.883474000      0.204069000      1.667821000
P       -2.102761000     -0.582580000      0.105969000
C       -2.533671000      0.727233000     -1.114501000
C       -1.999690000      0.697717000     -2.399903000
C       -3.363132000      1.791705000     -0.751685000
C       -2.282606000      1.713790000     -3.307957000
H       -1.334971000     -0.105099000     -2.693145000
C       -3.642085000      2.808493000     -1.653127000
H       -3.785190000      1.833787000      0.246756000
C       -3.100112000      2.771845000     -2.935610000
H       -1.846685000      1.680625000     -4.299968000
H       -4.281545000      3.632395000     -1.355452000
H       -3.316289000      3.567678000     -3.640243000
C       -3.668920000     -1.544190000      0.142831000
C       -4.291967000     -1.851035000      1.349405000
C       -4.201978000     -2.046858000     -1.046375000
C       -5.438507000     -2.638884000      1.368375000
H       -3.869901000     -1.472725000      2.274859000
C       -5.344522000     -2.834041000     -1.026805000
H       -3.721254000     -1.821932000     -1.993554000
C       -5.967075000     -3.130424000      0.182167000
H       -5.917626000     -2.868894000      2.313980000
H       -5.749959000     -3.219738000     -1.955906000
H       -6.860332000     -3.745489000      0.196956000
C       -0.366087000     -2.392405000     -1.732029000
O       -0.540170000     -2.819914000     -2.789393000
H       -0.476106000      2.087686000      0.077605000
C       -0.876602000     -3.223152000      0.594196000
O       -1.336579000     -4.181772000      1.031941000
H        2.016074000      2.485811000      0.226263000
C       -0.008558000      2.937954000     -0.422533000
H       -0.541314000      3.105055000     -1.361259000
C       -0.106779000      4.147970000      0.471089000
C       -0.001862000      3.996181000      1.854188000
C       -0.283953000      5.425519000     -0.055115000
C       -0.065349000      5.100754000      2.693572000
H        0.119650000      3.000933000      2.273074000
C       -0.350278000      6.532838000      0.783584000
H       -0.382313000      5.552284000     -1.128897000
C       -0.238347000      6.373344000      2.159481000
H        0.014364000      4.966637000      3.766915000
H       -0.493856000      7.521118000      0.360568000
H       -0.291640000      7.236008000      2.814433000
C        1.456392000      2.598990000     -0.704998000
S        1.582520000      1.016895000     -1.550767000
O        1.255649000      1.161635000     -2.961722000
O        0.805262000      0.090887000     -0.729290000
C        3.299119000      0.543163000     -1.422741000
C        4.020214000      0.330821000     -2.588948000
C        3.861300000      0.352295000     -0.165137000
C        5.342273000     -0.085733000     -2.489513000
H        3.548159000      0.484195000     -3.551556000
C        5.185218000     -0.050355000     -0.081144000
H        3.277863000      0.507680000      0.735453000
C        5.921926000     -0.271966000     -1.240993000
H        5.916972000     -0.262235000     -3.390955000
H        5.639656000     -0.199782000      0.890754000
H        6.955107000     -0.592038000     -1.168486000
H        1.956032000      3.334279000     -1.339299000
H       -2.610090000      0.875608000      2.109492000

64
Mn9
C        0.379682000     -2.873875000      1.241608000
C       -0.798583000     -1.094703000      2.173874000
C       -0.893519000     -1.758044000      3.390783000
C       -0.336554000     -3.020882000      3.512758000
C        0.323755000     -3.584928000      2.432119000
C        1.094233000     -3.327292000      0.025912000
C        1.601364000     -2.834084000     -2.168279000
C        2.440575000     -3.931061000     -2.272570000
C        2.596325000     -4.753939000     -1.168755000
C        1.915740000     -4.446132000     -0.002082000
H       -1.383273000     -1.278521000      4.229070000
H       -0.401382000     -3.558130000      4.451490000
H        0.784145000     -4.559132000      2.521047000
H        1.453720000     -2.159894000     -3.002155000
H        2.960453000     -4.123324000     -3.202171000
H        3.249268000     -5.617674000     -1.208198000
H        2.045398000     -5.056594000      0.880958000
N       -0.208471000     -1.672824000      1.118215000
N        0.935747000     -2.539574000     -1.052204000
Mn      -0.298889000     -0.903128000     -0.798457000
C       -1.259175000      0.324561000      1.993647000
H       -2.110357000      0.570918000      2.631282000
P       -1.542614000      0.708814000      0.199931000
C       -1.196705000      2.502016000      0.109443000
C       -0.056021000      2.934614000     -0.566023000
C       -2.032627000      3.437710000      0.726141000
C        0.244223000      4.292284000     -0.622127000
H        0.607422000      2.204421000     -1.015776000
C       -1.728708000      4.789907000      0.667175000
H       -2.929611000      3.110127000      1.241985000
C       -0.589180000      5.217876000     -0.009024000
H        1.137051000      4.619511000     -1.142622000
H       -2.382309000      5.511641000      1.144473000
H       -0.355115000      6.275826000     -0.057603000
C       -3.355882000      0.616556000     -0.019476000
C       -4.153117000     -0.188601000      0.792312000
C       -3.933155000      1.259168000     -1.117303000
C       -5.509451000     -0.333639000      0.523690000
H       -3.722779000     -0.719850000      1.634794000
C       -5.287275000      1.114153000     -1.382577000
H       -3.321234000      1.878160000     -1.765815000
C       -6.079218000      0.318548000     -0.561401000
H       -6.119730000     -0.962526000      1.162161000
H       -5.724552000      1.619591000     -2.236272000
H       -7.136556000      0.202531000     -0.771164000
C       -0.318632000     -0.191994000     -2.451140000
O       -0.353873000      0.288438000     -3.494279000
C       -1.740563000     -1.877167000     -1.198217000
O       -2.641876000     -2.534995000     -1.480155000
H       -0.429503000      0.973301000      2.296132000
S        2.245250000      0.167309000      0.877116000
O        1.456343000      0.163637000     -0.466539000
O        3.149197000     -1.026200000      0.957079000
C        3.351469000      1.554051000      0.485170000
C        4.390349000      1.368113000     -0.418058000
C        3.132205000      2.788591000      1.076220000
C        5.209646000      2.439520000     -0.742142000
H        4.549549000      0.383457000     -0.843861000
C        3.958519000      3.861532000      0.751097000
H        2.318248000      2.917228000      1.783561000
C        4.993009000      3.687195000     -0.159646000
H        6.021423000      2.305804000     -1.449168000
H        3.793537000      4.830146000      1.210369000
H        5.637985000      4.521444000     -0.413634000

52
Mn10
C       -2.736279000      0.854411000      1.139050000
C       -0.594949000      1.139305000      1.993091000
C       -1.065728000      2.020058000      2.961068000
C       -2.416866000      2.324104000      2.991906000
C       -3.274306000      1.714255000      2.088460000
C       -3.536994000      0.065739000      0.172953000
C       -3.472229000     -1.542820000     -1.478622000
C       -4.852069000     -1.549694000     -1.598908000
C       -5.591430000     -0.693363000     -0.797866000
C       -4.924456000      0.123450000      0.100719000
H       -0.380348000      2.438562000      3.687686000
H       -2.806643000      3.011028000      3.733902000
H       -4.338134000      1.903432000      2.133990000
H       -2.853616000     -2.185109000     -2.093101000
H       -5.326736000     -2.212288000     -2.311135000
H       -6.672077000     -0.660942000     -0.868997000
H       -5.482258000      0.794081000      0.740476000
N       -1.417480000      0.630054000      1.069192000
N       -2.822137000     -0.754064000     -0.621138000
Mn      -0.766041000     -0.578829000     -0.469245000
C        0.812418000      0.616729000      1.986157000
H        1.525889000      1.298727000      2.450805000
P        1.283107000      0.021340000      0.300201000
C        2.637841000     -1.156996000      0.662406000
C        2.261013000     -2.448955000      1.041371000
C        3.990056000     -0.824055000      0.580923000
C        3.236251000     -3.392494000      1.337468000
H        1.194274000     -2.669401000      1.109146000
C        4.959437000     -1.776731000      0.873477000
H        4.292461000      0.173706000      0.282196000
C        4.584278000     -3.060591000      1.251100000
H        2.942064000     -4.394401000      1.631300000
H        6.009639000     -1.515119000      0.803160000
H        5.342726000     -3.802460000      1.476838000
C        2.134772000      1.417013000     -0.521435000
C        2.319832000      2.670278000      0.057367000
C        2.564207000      1.208759000     -1.836023000
C        2.935017000      3.693366000     -0.657960000
H        1.983113000      2.867960000      1.068427000
C        3.188383000      2.224492000     -2.543693000
H        2.403754000      0.243990000     -2.308107000
C        3.375280000      3.471359000     -1.954931000
H        3.069448000      4.665281000     -0.196217000
H        3.519012000      2.047114000     -3.560846000
H        3.855897000      4.269031000     -2.510302000
C       -0.202594000     -1.785097000     -1.661290000
O        0.194721000     -2.578428000     -2.397508000
C       -0.791805000      0.706431000     -1.709880000
O       -0.841029000      1.509469000     -2.537647000
O       -0.792673000     -1.968651000      1.020204000
H        0.803152000     -0.304639000      2.578647000
H       -1.222498000     -2.762715000      0.702022000

80
TSMn5-6¦Á
C        0.104582000     -2.660670000      1.257077000
C       -1.419140000     -1.119599000      2.100172000
C       -1.154022000     -1.524922000      3.398808000
C       -0.234950000     -2.539723000      3.617181000
C        0.403930000     -3.117685000      2.535649000
C        0.709891000     -3.192480000      0.022027000
C        0.706199000     -3.091722000     -2.284997000
C        1.665699000     -4.080425000     -2.378815000
C        2.172959000     -4.630892000     -1.210832000
C        1.689004000     -4.181023000      0.003350000
H       -1.651614000     -1.035076000      4.226022000
H       -0.012053000     -2.868513000      4.624981000
H        1.132042000     -3.903194000      2.685476000
H        0.298333000     -2.620451000     -3.169127000
H        2.017448000     -4.394563000     -3.352756000
H        2.938688000     -5.396439000     -1.245344000
H        2.072096000     -4.592164000      0.927619000
N       -0.809252000     -1.693393000      1.049665000
N        0.233106000     -2.648210000     -1.114093000
Mn      -1.117570000     -1.142324000     -0.881426000
C       -2.411729000     -0.026506000      1.813148000
H       -3.422440000     -0.411478000      1.975815000
P       -2.283945000      0.524969000      0.038623000
C       -1.580994000      2.219390000      0.135085000
C       -0.623475000      2.608470000     -0.800405000
C       -1.987335000      3.133468000      1.110398000
C       -0.059064000      3.879082000     -0.743700000
H       -0.305020000      1.907550000     -1.564545000
C       -1.418817000      4.397793000      1.172112000
H       -2.757196000      2.862155000      1.825222000
C       -0.447653000      4.770187000      0.247672000
H        0.690642000      4.166376000     -1.472165000
H       -1.735459000      5.095878000      1.938969000
H        0.001807000      5.755437000      0.300244000
C       -4.032811000      0.876841000     -0.415643000
C       -5.008703000     -0.100434000     -0.202331000
C       -4.394130000      2.053962000     -1.071598000
C       -6.318659000      0.106248000     -0.610939000
H       -4.749555000     -1.040063000      0.273582000
C       -5.705118000      2.256304000     -1.488095000
H       -3.652911000      2.821648000     -1.261254000
C       -6.671250000      1.287065000     -1.254918000
H       -7.063215000     -0.661982000     -0.434721000
H       -5.968215000      3.177120000     -1.996731000
H       -7.693790000      1.446608000     -1.578321000
C       -1.138647000     -0.481547000     -2.543643000
O       -1.199708000     -0.025517000     -3.599533000
H        0.297043000     -0.227355000     -0.632421000
C       -2.536763000     -2.166468000     -1.227341000
O       -3.425493000     -2.850513000     -1.503944000
H       -2.270254000      0.796168000      2.516854000
C        2.178906000     -0.315276000      1.116944000
H        2.787944000     -1.211137000      1.061685000
C        1.801227000      0.163472000      2.434639000
C        2.328177000     -0.455948000      3.578245000
C        0.904272000      1.228655000      2.628169000
C        1.973837000     -0.038284000      4.853170000
H        3.028199000     -1.276766000      3.455770000
C        0.547050000      1.639830000      3.901527000
H        0.465914000      1.731913000      1.774175000
C        1.073661000      1.007163000      5.025241000
H        2.401868000     -0.533552000      5.718567000
H       -0.150160000      2.463550000      4.017871000
H        0.794771000      1.333312000      6.021084000
C        1.744580000      0.251520000     -0.044213000
S        2.691569000     -0.088933000     -1.518754000
O        1.896938000      0.183251000     -2.708681000
O        3.357235000     -1.378347000     -1.371297000
C        3.940426000      1.197529000     -1.424283000
C        3.834677000      2.302980000     -2.256296000
C        4.980351000      1.068466000     -0.511634000
C        4.797925000      3.302103000     -2.171447000
H        3.019608000      2.364736000     -2.967285000
C        5.933530000      2.072819000     -0.433381000
H        5.039501000      0.195448000      0.126824000
C        5.841219000      3.188031000     -1.261099000
H        4.733408000      4.167377000     -2.821064000
H        6.749106000      1.986161000      0.275043000
H        6.589646000      3.969851000     -1.197285000
H        1.375332000      1.271538000     -0.067823000

80
TSMn5-6¦Â
C        0.314640000      2.232692000     -2.111122000
C       -0.453625000      0.104476000     -2.642691000
C        0.243017000      0.131722000     -3.845537000
C        0.967697000      1.258343000     -4.185019000
C        1.011749000      2.326254000     -3.303734000
C        0.332645000      3.263451000     -1.055374000
C       -0.466897000      3.861820000      1.029054000
C        0.266092000      5.034374000      1.028654000
C        1.068947000      5.318355000     -0.067674000
C        1.102641000      4.421267000     -1.120415000
H        0.216324000     -0.733111000     -4.496281000
H        1.513931000      1.298361000     -5.119605000
H        1.597496000      3.204446000     -3.537300000
H       -1.098029000      3.596464000      1.867130000
H        0.206988000      5.704503000      1.876701000
H        1.661357000      6.224917000     -0.101337000
H        1.727903000      4.613637000     -1.981601000
N       -0.428217000      1.150846000     -1.808517000
N       -0.439094000      2.987609000      0.015877000
Mn      -1.469505000      1.227753000     -0.052480000
C       -1.265778000     -1.099704000     -2.245274000
H       -2.084446000     -1.230194000     -2.958706000
P       -2.015139000     -0.872455000     -0.558785000
C       -2.135183000      1.193073000      1.603612000
O       -2.567698000      1.134978000      2.671576000
H       -0.086375000      0.503315000      0.585265000
C       -2.930465000      1.989828000     -0.750742000
O       -3.862522000      2.511411000     -1.188069000
H       -0.640340000     -1.992315000     -2.307302000
C        1.441454000      0.487611000      1.049745000
H        1.643843000      1.409188000      0.512593000
C        1.111072000      0.642667000      2.491343000
C        1.348497000      1.858489000      3.128246000
C        0.562102000     -0.410352000      3.222726000
C        1.048623000      2.018717000      4.476979000
H        1.775722000      2.682030000      2.565352000
C        0.263011000     -0.251033000      4.566560000
H        0.341291000     -1.348220000      2.725157000
C        0.505270000      0.964557000      5.199679000
H        1.239550000      2.969852000      4.962327000
H       -0.175449000     -1.075286000      5.118356000
H        0.266146000      1.090483000      6.249825000
C        2.118918000     -0.629505000      0.625102000
S        2.786542000     -0.706427000     -0.957887000
O        2.922765000      0.647551000     -1.499028000
O        2.096283000     -1.707537000     -1.786259000
C        4.437657000     -1.360683000     -0.692924000
C        5.431177000     -0.507204000     -0.226695000
C        4.691980000     -2.702679000     -0.936058000
C        6.703897000     -1.012541000     -0.005742000
H        5.208225000      0.537783000     -0.046685000
C        5.970335000     -3.200356000     -0.708127000
H        3.900925000     -3.338858000     -1.313807000
C        6.972401000     -2.357644000     -0.243911000
H        7.488347000     -0.355864000      0.352588000
H        6.181469000     -4.246592000     -0.897333000
H        7.968406000     -2.748773000     -0.068988000
H        2.139612000     -1.568410000      1.161545000
C       -1.367789000     -2.224979000      0.500888000
C       -2.071015000     -2.515769000      1.674996000
C       -0.182951000     -2.905649000      0.235019000
C       -1.601084000     -3.474768000      2.559142000
H       -2.992793000     -1.990001000      1.901656000
C        0.285280000     -3.870088000      1.124366000
H        0.406255000     -2.675515000     -0.644933000
C       -0.418690000     -4.157281000      2.285075000
H       -2.156690000     -3.688713000      3.465402000
H        1.212422000     -4.389439000      0.906003000
H       -0.049918000     -4.906511000      2.976889000
C       -3.739737000     -1.465966000     -0.788254000
C       -4.004948000     -2.668297000     -1.449753000
C       -4.798982000     -0.741517000     -0.247688000
C       -5.307523000     -3.124498000     -1.584622000
H       -3.187316000     -3.258591000     -1.851965000
C       -6.105770000     -1.203195000     -0.375787000
H       -4.604618000      0.185339000      0.279494000
C       -6.361332000     -2.390664000     -1.046836000
H       -5.502039000     -4.057724000     -2.101501000
H       -6.922184000     -0.630963000      0.050204000
H       -7.379411000     -2.749749000     -1.149688000

80
TSMn7¦Â-8
C       -1.097603000     -1.308669000     -2.259016000
C        0.495741000      0.369640000     -1.895655000
C        0.157943000      0.963461000     -3.123437000
C       -0.811846000      0.385456000     -3.910634000
C       -1.469654000     -0.767292000     -3.475629000
C       -1.762157000     -2.470499000     -1.621673000
C       -1.829657000     -3.836501000      0.240660000
C       -2.960048000     -4.492484000     -0.217412000
C       -3.495990000     -4.113740000     -1.439009000
C       -2.890640000     -3.089288000     -2.148569000
H        0.642403000      1.887350000     -3.414691000
H       -1.083142000      0.837609000     -4.857766000
H       -2.250280000     -1.213822000     -4.075620000
H       -1.375604000     -4.097536000      1.187829000
H       -3.402661000     -5.280875000      0.377211000
H       -4.378056000     -4.603948000     -1.833631000
H       -3.300782000     -2.765502000     -3.095671000
N       -0.122523000     -0.767816000     -1.509005000
N       -1.240026000     -2.850059000     -0.438461000
Mn       0.416068000     -1.787298000      0.197288000
C        1.297347000      1.026451000     -0.882694000
P        2.010013000     -0.135451000      0.296834000
C        2.416042000      0.899874000      1.748340000
C        1.789028000      0.679391000      2.970119000
C        3.349085000      1.935115000      1.631294000
C        2.084427000      1.487628000      4.063923000
H        1.052652000     -0.108261000      3.067392000
C        3.642501000      2.739210000      2.721454000
H        3.855345000      2.103671000      0.685997000
C        3.008481000      2.514556000      3.941346000
H        1.581079000      1.314602000      5.008011000
H        4.369198000      3.538416000      2.624511000
H        3.238205000      3.143550000      4.794587000
C        3.677531000     -0.607741000     -0.301501000
C        4.102718000     -0.328128000     -1.597218000
C        4.507294000     -1.347561000      0.544958000
C        5.344161000     -0.774292000     -2.040319000
H        3.462729000      0.236957000     -2.266175000
C        5.745573000     -1.789206000      0.103215000
H        4.180732000     -1.578799000      1.554692000
C        6.166553000     -1.503227000     -1.192342000
H        5.665613000     -0.552632000     -3.052139000
H        6.381610000     -2.363437000      0.767644000
H        7.132320000     -1.853491000     -1.539625000
C        0.842068000     -2.627540000      1.731317000
O        1.150170000     -3.154340000      2.705691000
H       -0.920135000      3.556164000      1.317820000
C        1.509211000     -2.870173000     -0.697612000
O        2.173439000     -3.604685000     -1.281145000
H        0.248121000      1.447837000     -0.167864000
C       -1.474975000      3.174866000      0.457437000
H       -2.539376000      3.390087000      0.630754000
C       -1.027036000      3.877949000     -0.802967000
C        0.270644000      4.372157000     -0.929550000
C       -1.881392000      3.963457000     -1.902082000
C        0.703279000      4.938594000     -2.122998000
H        0.949488000      4.301132000     -0.085196000
C       -1.453782000      4.527999000     -3.097841000
H       -2.892989000      3.577019000     -1.817338000
C       -0.157429000      5.016843000     -3.213128000
H        1.714498000      5.323688000     -2.202005000
H       -2.135630000      4.588756000     -3.939535000
H        0.178796000      5.462487000     -4.142958000
C       -1.191944000      1.689984000      0.279300000
S       -1.630720000      0.676249000      1.584641000
O       -1.307293000      1.288835000      2.872301000
O       -1.094870000     -0.686988000      1.322955000
C       -3.411932000      0.419216000      1.567188000
C       -4.227398000      1.261588000      2.312743000
C       -3.954914000     -0.559605000      0.741977000
C       -5.607954000      1.117091000      2.228152000
H       -3.783638000      2.004035000      2.965089000
C       -5.333269000     -0.696552000      0.664726000
H       -3.299725000     -1.217669000      0.185187000
C       -6.160278000      0.143305000      1.404764000
H       -6.251386000      1.763779000      2.813721000
H       -5.761920000     -1.464543000      0.030487000
H       -7.237085000      0.032429000      1.343643000
H       -1.701474000      1.279442000     -0.597813000
H        1.908637000      1.860288000     -1.221412000

52
TSMn10-1
C        2.691830000      1.070655000     -0.959775000
C        0.525277000      1.238874000     -1.837966000
C        0.954417000      2.245350000     -2.717886000
C        2.270113000      2.661255000     -2.678351000
C        3.176416000      2.049617000     -1.812073000
C        3.528494000      0.171737000     -0.129294000
C        3.566409000     -1.817847000      1.043607000
C        4.930075000     -1.718398000      1.264527000
C        5.601949000     -0.606050000      0.780418000
C        4.892132000      0.349291000      0.070845000
H        0.255194000      2.664811000     -3.430602000
H        2.612345000      3.438108000     -3.352956000
H        4.225099000      2.312143000     -1.833972000
H        2.998092000     -2.658588000      1.421725000
H        5.443770000     -2.497103000      1.813382000
H        6.665111000     -0.483144000      0.949471000
H        5.392060000      1.224798000     -0.322351000
N        1.393759000      0.749876000     -0.927395000
N        2.870251000     -0.895921000      0.373235000
Mn       0.784616000     -0.752246000      0.330259000
C       -0.740396000      0.520998000     -1.902252000
H       -1.473490000      0.890447000     -2.616270000
P       -1.297700000      0.027838000     -0.255369000
C       -2.738885000     -1.059230000     -0.570378000
C       -2.495732000     -2.381021000     -0.953532000
C       -4.055450000     -0.612382000     -0.455065000
C       -3.556390000     -3.236662000     -1.219386000
H       -1.471867000     -2.724486000     -1.061066000
C       -5.114145000     -1.474363000     -0.718011000
H       -4.259919000      0.409136000     -0.154319000
C       -4.866922000     -2.786858000     -1.099493000
H       -3.357799000     -4.260843000     -1.515423000
H       -6.133572000     -1.116738000     -0.622094000
H       -5.693231000     -3.459521000     -1.302299000
C       -2.025704000      1.458091000      0.623537000
C       -2.218492000      2.689213000      0.000844000
C       -2.367260000      1.314643000      1.970727000
C       -2.751767000      3.760145000      0.710806000
H       -1.952564000      2.813699000     -1.043319000
C       -2.906323000      2.380778000      2.676260000
H       -2.210306000      0.362755000      2.468643000
C       -3.098286000      3.606768000      2.046947000
H       -2.896243000      4.715233000      0.217837000
H       -3.167282000      2.257542000      3.721406000
H       -3.513520000      4.442151000      2.599794000
C        0.291400000     -2.233584000      1.217785000
O       -0.039792000     -3.183802000      1.775857000
C        0.854706000      0.175954000      1.851814000
O        0.911693000      0.761643000      2.842023000
O        0.531810000     -1.704605000     -1.574228000
H        1.372953000     -1.774747000     -2.028603000
H       -0.147263000     -0.732514000     -2.032929000

73
TSMn5-6¦Á_CH3
C       -0.071604000      2.733293000      1.451154000
C        1.611639000      1.332507000      2.257398000
C        1.404185000      1.774052000      3.550581000
C        0.434383000      2.745817000      3.787212000
C       -0.304539000      3.237764000      2.730637000
C       -0.755515000      3.193627000      0.233485000
C       -0.858884000      3.007057000     -2.067661000
C       -1.842171000      3.968766000     -2.151250000
C       -2.302083000      4.560157000     -0.979733000
C       -1.751882000      4.169209000      0.223749000
H        2.004398000      1.374988000      4.358796000
H        0.265718000      3.117190000      4.791173000
H       -1.063861000      3.990321000      2.895487000
H       -0.484970000      2.509574000     -2.952657000
H       -2.250128000      4.234479000     -3.117529000
H       -3.079538000      5.314218000     -1.007899000
H       -2.091694000      4.612337000      1.150381000
N        0.882087000      1.809288000      1.226514000
N       -0.314346000      2.619715000     -0.904276000
Mn       1.059677000      1.148259000     -0.672927000
C        2.679391000      0.339198000      1.892156000
H        3.591903000      0.885126000      1.626248000
P        2.178170000     -0.508045000      0.323961000
C        1.193474000     -1.959243000      0.851144000
C        0.748380000     -2.825848000     -0.151590000
C        0.761952000     -2.161361000      2.160164000
C       -0.100761000     -3.878190000      0.154834000
H        1.050564000     -2.662518000     -1.180909000
C       -0.098626000     -3.213213000      2.464705000
H        1.069720000     -1.489874000      2.953485000
C       -0.531835000     -4.071857000      1.464712000
H       -0.436228000     -4.543868000     -0.632480000
H       -0.435414000     -3.352956000      3.485959000
H       -1.208593000     -4.885149000      1.701062000
C        3.732519000     -1.278626000     -0.260782000
C        4.307509000     -0.823973000     -1.445735000
C        4.357696000     -2.304079000      0.453984000
C        5.497994000     -1.376229000     -1.905810000
H        3.822002000     -0.040958000     -2.015630000
C        5.546188000     -2.853098000     -0.005359000
H        3.905665000     -2.684977000      1.364395000
C        6.118440000     -2.387873000     -1.185961000
H        5.935238000     -1.016148000     -2.830080000
H        6.024580000     -3.650027000      0.553104000
H        7.044409000     -2.821784000     -1.546826000
C        0.993369000      0.400250000     -2.303943000
O        1.031192000     -0.080427000     -3.348913000
H       -0.397016000      0.294511000     -0.225391000
C        2.493145000      2.101618000     -1.113323000
O        3.406042000      2.745558000     -1.411576000
H        2.930426000     -0.327295000      2.719625000
C       -2.279767000      0.631312000      1.367605000
H       -2.907084000      1.460682000      1.059557000
C       -1.685802000     -0.138668000      0.402937000
S       -2.554393000     -0.279173000     -1.162191000
O       -1.698847000     -0.887595000     -2.172488000
O       -3.225542000      0.984266000     -1.453064000
C       -3.812843000     -1.492373000     -0.752151000
C       -3.553891000     -2.834469000     -0.991239000
C       -5.005794000     -1.072026000     -0.178671000
C       -4.513655000     -3.777697000     -0.644275000
H       -2.619031000     -3.126954000     -1.453060000
C       -5.959065000     -2.021851000      0.161441000
H       -5.181767000     -0.016514000     -0.011242000
C       -5.711462000     -3.371816000     -0.067736000
H       -4.327104000     -4.829265000     -0.829816000
H       -6.896914000     -1.707994000      0.605076000
H       -6.458711000     -4.109979000      0.201078000
H       -1.288123000     -1.113140000      0.678534000
C       -2.155747000      0.334120000      2.827338000
H       -1.673740000      1.142726000      3.392393000
H       -3.143976000      0.187838000      3.282162000
H       -1.577893000     -0.578591000      2.996384000

73
TSMn5-6¦Â_CH3
C       -0.075559000      2.615996000      1.440533000
C        0.386016000      0.490225000      2.254730000
C       -0.365509000      0.739972000      3.396788000
C       -0.964236000      1.974683000      3.557223000
C       -0.821088000      2.930187000      2.564710000
C        0.119330000      3.522583000      0.294060000
C        1.168744000      3.809990000     -1.742700000
C        0.593758000      5.054020000     -1.921647000
C       -0.263639000      5.539069000     -0.943186000
C       -0.500961000      4.764147000      0.177208000
H       -0.479231000     -0.038495000      4.140194000
H       -1.553239000      2.189006000      4.440781000
H       -1.298868000      3.894721000      2.663584000
H        1.841644000      3.395816000     -2.482493000
H        0.814959000      5.622969000     -2.815535000
H       -0.741037000      6.505441000     -1.052444000
H       -1.172688000      5.113885000      0.949418000
N        0.532651000      1.422397000      1.305244000
N        0.938345000      3.047682000     -0.666238000
Mn       1.652144000      1.152049000     -0.387701000
C        1.090448000     -0.823462000      2.057440000
H        1.970803000     -0.853094000      2.708154000
P        1.726959000     -0.968579000      0.320976000
C        2.367466000      0.890222000     -1.991394000
O        2.802018000      0.704951000     -3.048207000
H        0.219682000      0.654484000     -1.076201000
C        3.205042000      1.648918000      0.358142000
O        4.212506000      1.976641000      0.815569000
H        0.432797000     -1.638629000      2.359140000
C       -1.309517000      0.678463000     -1.574280000
H       -1.467375000      1.646790000     -1.106825000
C       -2.022223000     -0.368246000     -1.055483000
S       -2.763566000     -0.240759000      0.495625000
O       -2.863219000      1.171910000      0.872787000
O       -2.170584000     -1.167893000      1.467803000
C       -4.430836000     -0.846454000      0.210837000
C       -5.397656000      0.032449000     -0.262153000
C       -4.720099000     -2.184940000      0.437774000
C       -6.678842000     -0.441757000     -0.506720000
H       -5.147752000      1.074267000     -0.423720000
C       -6.004663000     -2.651747000      0.184298000
H       -3.951150000     -2.843150000      0.823191000
C       -6.980970000     -1.782371000     -0.287125000
H       -7.443445000      0.236605000     -0.867770000
H       -6.242087000     -3.694683000      0.360654000
H       -7.982929000     -2.149162000     -0.480148000
H       -2.025756000     -1.367934000     -1.473461000
C        0.699305000     -2.225672000     -0.538543000
C        0.849913000     -2.303619000     -1.925052000
C       -0.183687000     -3.097470000      0.092406000
C        0.128853000     -3.229905000     -2.664994000
H        1.529195000     -1.628383000     -2.433347000
C       -0.910220000     -4.022720000     -0.649498000
H       -0.350977000     -3.042283000      1.159286000
C       -0.758769000     -4.090665000     -2.027855000
H        0.257115000     -3.275750000     -3.740794000
H       -1.602638000     -4.687213000     -0.144473000
H       -1.330740000     -4.808633000     -2.605180000
C        3.283871000     -1.919485000      0.538612000
C        3.328797000     -3.081205000      1.313707000
C        4.438655000     -1.491504000     -0.111725000
C        4.513688000     -3.790169000      1.447520000
H        2.432238000     -3.440378000      1.809345000
C        5.625088000     -2.206656000      0.016317000
H        4.411862000     -0.595890000     -0.721887000
C        5.664704000     -3.352611000      0.798345000
H        4.539644000     -4.689241000      2.053378000
H        6.517704000     -1.862815000     -0.494041000
H        6.590638000     -3.907425000      0.902200000
C       -0.953930000      0.699384000     -3.038372000
H       -0.198399000      1.456113000     -3.252486000
H       -0.577392000     -0.270772000     -3.368175000
H       -1.853901000      0.930122000     -3.618669000

70
TSMn5-6¦Á_H
C        0.233796000     -2.666290000      1.577150000
C       -1.363109000     -1.176294000      2.382425000
C       -1.088616000     -1.542571000      3.687250000
C       -0.155111000     -2.547859000      3.930366000
C        0.504144000     -3.125799000      2.867843000
C        0.882374000     -3.180229000      0.357933000
C        0.976336000     -3.030101000     -1.944863000
C        1.937768000     -4.015451000     -2.020361000
C        2.388340000     -4.601242000     -0.843356000
C        1.854649000     -4.178952000      0.357894000
H       -1.620904000     -1.067278000      4.501833000
H        0.050762000     -2.868771000      4.944654000
H        1.240659000     -3.900184000      3.033155000
H        0.607973000     -2.538365000     -2.835263000
H        2.333474000     -4.305080000     -2.984886000
H        3.147664000     -5.373823000     -0.864137000
H        2.194104000     -4.614044000      1.288254000
N       -0.710327000     -1.736858000      1.344013000
N        0.447251000     -2.615880000     -0.784997000
Mn      -0.919575000     -1.128849000     -0.574912000
C       -2.444807000     -0.192286000      2.037499000
H       -3.393016000     -0.735503000      1.967750000
P       -2.129355000      0.524005000      0.352965000
C       -1.368420000      2.164576000      0.665898000
C       -0.433024000      2.640455000     -0.252689000
C       -1.735139000      2.974099000      1.743549000
C        0.129035000      3.902381000     -0.092062000
H       -0.121895000      2.019821000     -1.085471000
C       -1.160877000      4.226946000      1.911276000
H       -2.485367000      2.641067000      2.452378000
C       -0.227295000      4.693852000      0.992089000
H        0.848708000      4.262014000     -0.818722000
H       -1.448447000      4.843045000      2.756023000
H        0.218893000      5.673690000      1.121592000
C       -3.815103000      0.994140000     -0.218519000
C       -4.809627000      0.013928000     -0.282371000
C       -4.108169000      2.278391000     -0.678086000
C       -6.072170000      0.316507000     -0.771671000
H       -4.600521000     -1.001265000      0.035733000
C       -5.371087000      2.577357000     -1.177717000
H       -3.352021000      3.053938000     -0.652740000
C       -6.356501000      1.601061000     -1.221854000
H       -6.831234000     -0.456530000     -0.811861000
H       -5.580107000      3.579592000     -1.534966000
H       -7.340156000      1.835330000     -1.613260000
C       -0.842856000     -0.407877000     -2.214640000
O       -0.848065000      0.064298000     -3.263721000
H        0.519776000     -0.242773000     -0.152736000
C       -2.311988000     -2.129309000     -1.045122000
O       -3.173863000     -2.818228000     -1.387767000
H       -2.564519000      0.555108000      2.822537000
C        2.343488000     -0.698564000      1.477690000
H        2.996195000     -1.507081000      1.177073000
C        1.793277000      0.153231000      0.562337000
S        2.699492000      0.373130000     -0.975528000
O        1.899068000      1.132416000     -1.929818000
O        3.267361000     -0.910758000     -1.371577000
C        4.050238000      1.442563000     -0.473078000
C        3.908815000      2.814814000     -0.621560000
C        5.202272000      0.884026000      0.065179000
C        4.946218000      3.647042000     -0.218993000
H        3.005989000      3.218535000     -1.062315000
C        6.233175000      1.724027000      0.462625000
H        5.289330000     -0.190913000      0.162546000
C        6.103838000      3.102512000      0.323390000
H        4.850074000      4.720292000     -0.335651000
H        7.139693000      1.301718000      0.880490000
H        6.911854000      3.754622000      0.635657000
H        1.364278000      1.097571000      0.889658000
H        2.098929000     -0.590836000      2.526683000

70
TSMn5-6¦Â_H
C       -0.410274000      2.273545000      1.489035000
C        0.743999000      0.435396000      2.321304000
C       -0.021559000      0.441820000      3.476590000
C       -1.008765000      1.402631000      3.627051000
C       -1.205391000      2.335703000      2.625754000
C       -0.510746000      3.202265000      0.348738000
C        0.377151000      3.801449000     -1.696843000
C       -0.529149000      4.835162000     -1.842444000
C       -1.471642000      5.042409000     -0.843892000
C       -1.459255000      4.216554000      0.264782000
H        0.154015000     -0.304348000      4.241273000
H       -1.628703000      1.416717000      4.515254000
H       -1.979171000      3.084386000      2.718472000
H        1.121629000      3.598910000     -2.456176000
H       -0.495689000      5.456915000     -2.727978000
H       -2.207942000      5.832494000     -0.929857000
H       -2.190256000      4.344667000      1.050688000
N        0.538276000      1.334538000      1.345110000
N        0.390021000      2.990177000     -0.631773000
Mn       1.552120000      1.316530000     -0.440072000
C        1.866017000     -0.536483000      2.089538000
H        2.799688000     -0.090053000      2.450436000
P        2.114816000     -0.727947000      0.265747000
C        2.130554000      1.158360000     -2.113378000
O        2.451315000      1.007403000     -3.213829000
H        0.219607000      0.548207000     -1.067767000
C        3.030829000      2.138960000      0.150548000
O        3.996525000      2.675474000      0.488130000
H        1.722701000     -1.473223000      2.630685000
C       -1.224859000      0.305888000     -1.754934000
H       -1.487129000      1.352788000     -1.649226000
C       -1.973381000     -0.640015000     -1.122656000
S       -2.948742000     -0.211732000      0.239319000
O       -3.181428000      1.235449000      0.232820000
O       -2.447210000     -0.824019000      1.473378000
C       -4.517603000     -1.019505000     -0.102022000
C       -5.379732000     -0.465090000     -1.041333000
C       -4.831623000     -2.197578000      0.559870000
C       -6.579454000     -1.105447000     -1.316009000
H       -5.113309000      0.457327000     -1.543970000
C       -6.035550000     -2.832968000      0.276665000
H       -4.144363000     -2.595363000      1.296245000
C       -6.905960000     -2.289050000     -0.659382000
H       -7.262497000     -0.681575000     -2.043266000
H       -6.292807000     -3.752286000      0.790411000
H       -7.844597000     -2.786018000     -0.877756000
H       -1.848372000     -1.705847000     -1.260016000
C        1.031678000     -2.125272000     -0.216589000
C        1.131681000     -2.599441000     -1.528216000
C        0.088592000     -2.689362000      0.637050000
C        0.323609000     -3.638047000     -1.964512000
H        1.848436000     -2.153228000     -2.211168000
C       -0.719205000     -3.735551000      0.199642000
H       -0.058847000     -2.301717000      1.636743000
C       -0.600522000     -4.215510000     -1.096103000
H        0.414725000     -4.000286000     -2.982461000
H       -1.451613000     -4.161729000      0.875774000
H       -1.232744000     -5.027926000     -1.436894000
C        3.774061000     -1.498110000      0.163293000
C        4.024961000     -2.750718000      0.729758000
C        4.805476000     -0.822325000     -0.484605000
C        5.291993000     -3.310033000      0.658862000
H        3.221829000     -3.295974000      1.215480000
C        6.075165000     -1.386701000     -0.559634000
H        4.614982000      0.144554000     -0.936553000
C        6.319302000     -2.627222000      0.013501000
H        5.478526000     -4.281866000      1.102164000
H        6.871267000     -0.855337000     -1.068841000
H        7.308097000     -3.068312000     -0.047044000
H       -0.716895000      0.030044000     -2.672082000

84
TSMn5-6¦Á_OMe
C       -0.053595000      0.345410000     -2.879351000
C        1.500372000      1.463138000     -1.558825000
C        1.300254000      2.637288000     -2.267037000
C        0.394415000      2.649307000     -3.317065000
C       -0.293904000      1.491685000     -3.629041000
C       -0.709675000     -0.953613000     -3.114812000
C       -0.816829000     -3.168401000     -2.469208000
C       -1.772337000     -3.451190000     -3.424937000
C       -2.216921000     -2.427053000     -4.249009000
C       -1.678883000     -1.163819000     -4.091591000
H        1.839544000      3.532135000     -1.982903000
H        0.217806000      3.559294000     -3.877696000
H       -1.015036000      1.482937000     -4.434734000
H       -0.458463000     -3.931024000     -1.791105000
H       -2.170397000     -4.454282000     -3.503881000
H       -2.975991000     -2.609411000     -5.000120000
H       -2.011038000     -0.348153000     -4.719970000
N        0.845321000      0.334087000     -1.876693000
N       -0.289135000     -1.948101000     -2.309382000
Mn       1.068425000     -1.423807000     -0.884007000
C        2.468649000      1.402225000     -0.409217000
H        3.489967000      1.417738000     -0.800839000
P        2.249745000     -0.179405000      0.548322000
C        1.511429000      0.337289000      2.149360000
C        0.544717000     -0.483029000      2.729919000
C        1.889939000      1.508576000      2.810722000
C       -0.050856000     -0.128598000      3.935883000
H        0.242582000     -1.394834000      2.226729000
C        1.286937000      1.868642000      4.008100000
H        2.664287000      2.145991000      2.396632000
C        0.310493000      1.052217000      4.570325000
H       -0.805075000     -0.773778000      4.371850000
H        1.580889000      2.786087000      4.505750000
H       -0.163816000      1.336188000      5.502977000
C        3.972312000     -0.594194000      1.049266000
C        4.957141000     -0.708901000      0.064227000
C        4.306819000     -0.891653000      2.370398000
C        6.250795000     -1.085091000      0.395746000
H        4.715682000     -0.517289000     -0.975670000
C        5.601795000     -1.276674000      2.700253000
H        3.558833000     -0.825003000      3.151661000
C        6.577322000     -1.369160000      1.717363000
H        7.002413000     -1.165804000     -0.381466000
H        5.844288000     -1.503336000      3.732556000
H        7.587293000     -1.666919000      1.976262000
C        1.028908000     -2.888822000      0.143095000
O        1.056366000     -3.812177000      0.830874000
H       -0.350335000     -0.919518000     -0.082307000
C        2.474316000     -2.045758000     -1.787402000
O        3.349498000     -2.500949000     -2.388628000
H        2.356635000      2.290064000      0.216142000
C       -2.170918000      0.794484000     -0.609158000
H       -2.788386000      0.540215000     -1.463824000
C       -1.744861000      2.175074000     -0.468553000
C       -2.223004000      3.149800000     -1.356203000
C       -0.842992000      2.594238000      0.524823000
C       -1.806033000      4.470902000     -1.277854000
H       -2.930114000      2.858440000     -2.126521000
C       -0.423855000      3.909982000      0.608346000
H       -0.452396000      1.879905000      1.239715000
C       -0.895266000      4.853933000     -0.302252000
H       -2.180110000      5.217131000     -1.970171000
H        0.264334000      4.216125000      1.389651000
C       -1.765259000     -0.208568000      0.222625000
S       -2.762810000     -1.690275000      0.244899000
O       -1.984929000     -2.825168000      0.723831000
O       -3.488379000     -1.796033000     -1.016296000
C       -3.936932000     -1.290989000      1.543411000
C       -3.798059000     -1.899936000      2.782642000
C       -4.946812000     -0.369817000      1.292706000
C       -4.696095000     -1.578982000      3.794180000
H       -3.007445000     -2.623509000      2.940165000
C       -5.835742000     -0.055464000      2.310314000
H       -5.032901000      0.094180000      0.317663000
C       -5.708971000     -0.657501000      3.558855000
H       -4.602885000     -2.051904000      4.764949000
H       -6.627388000      0.662296000      2.129676000
H       -6.406322000     -0.406906000      4.350292000
H       -1.401277000      0.004736000      1.222640000
O       -0.506897000      6.167738000     -0.223685000
C        0.831165000      6.404857000     -0.621225000
H        0.976749000      6.163465000     -1.682099000
H        1.023346000      7.467568000     -0.469749000
H        1.544447000      5.827634000     -0.020448000

84
TSMn5-6¦Â_OMe
C       -0.815178000     -2.853850000      1.293902000
C        0.332754000     -3.006637000     -0.722320000
C       -0.495887000     -4.035594000     -1.145726000
C       -1.501940000     -4.482199000     -0.306006000
C       -1.664725000     -3.889444000      0.933258000
C       -0.892816000     -2.117951000      2.570484000
C        0.058239000     -0.457604000      3.866509000
C       -0.881090000     -0.631493000      4.866126000
C       -1.869779000     -1.590655000      4.691763000
C       -1.873813000     -2.342261000      3.531062000
H       -0.349469000     -4.473567000     -2.124964000
H       -2.165550000     -5.278489000     -0.620556000
H       -2.454693000     -4.213667000      1.595267000
H        0.840409000      0.285409000      3.954691000
H       -0.835335000     -0.020234000      5.758386000
H       -2.630028000     -1.747154000      5.447623000
H       -2.642675000     -3.083526000      3.364328000
N        0.163257000     -2.429821000      0.476697000
N        0.056604000     -1.175577000      2.736768000
Mn       1.305106000     -0.867995000      1.149495000
C        1.488346000     -2.521051000     -1.553279000
H        2.331283000     -3.205321000     -1.407043000
P        2.074370000     -0.864579000     -0.947065000
C        2.114602000      0.644234000      1.654954000
O        2.662439000      1.617020000      1.942917000
H        0.034035000      0.104509000      0.574342000
C        2.621848000     -1.897055000      1.787105000
O        3.464905000     -2.552501000      2.225285000
H        1.244249000     -2.526750000     -2.617498000
C       -1.312946000      0.919337000      0.678051000
H       -1.624162000      0.357766000      1.553582000
C       -0.666153000      2.225198000      0.965190000
C       -0.668462000      2.736199000      2.263909000
C       -0.033925000      2.959956000     -0.030365000
C       -0.062873000      3.945493000      2.555543000
H       -1.154268000      2.177001000      3.057338000
C        0.583866000      4.172521000      0.245799000
H        0.005859000      2.568938000     -1.040569000
C        0.572755000      4.671845000      1.547916000
H       -0.063342000      4.346749000      3.562308000
H        1.077263000      4.705338000     -0.556722000
C       -2.102073000      0.777332000     -0.442608000
S       -3.093348000     -0.608809000     -0.642059000
O       -3.355788000     -1.218834000      0.666156000
O       -2.599381000     -1.488894000     -1.711860000
C       -4.646872000      0.061176000     -1.252774000
C       -5.410696000      0.867079000     -0.415268000
C       -5.059943000     -0.235445000     -2.542833000
C       -6.610476000      1.381093000     -0.883610000
H       -5.063169000      1.091195000      0.586686000
C       -6.264657000      0.285387000     -3.004193000
H       -4.444014000     -0.871453000     -3.166650000
C       -7.036629000      1.091105000     -2.177494000
H       -7.214714000      2.010573000     -0.240462000
H       -6.597568000      0.060544000     -4.011117000
H       -7.973517000      1.498300000     -2.541060000
H       -2.007244000      1.383898000     -1.332761000
C        1.410472000      0.321690000     -2.176220000
C        2.134048000      1.468935000     -2.511014000
C        0.143349000      0.129412000     -2.724985000
C        1.604925000      2.399098000     -3.395024000
H        3.115966000      1.636426000     -2.081573000
C       -0.380658000      1.060659000     -3.615692000
H       -0.462222000     -0.728034000     -2.448277000
C        0.346663000      2.194847000     -3.953402000
H        2.176858000      3.284452000     -3.650401000
H       -1.367304000      0.898492000     -4.036157000
H       -0.064268000      2.919487000     -4.647694000
C        3.852650000     -0.886615000     -1.396112000
C        4.263394000     -1.208699000     -2.693320000
C        4.812599000     -0.568009000     -0.439025000
C        5.611093000     -1.223021000     -3.019790000
H        3.524670000     -1.438831000     -3.454522000
C        6.164638000     -0.575345000     -0.768692000
H        4.506301000     -0.311520000      0.568279000
C        6.564394000     -0.905284000     -2.056046000
H        5.919600000     -1.475854000     -4.028169000
H        6.902543000     -0.323399000     -0.015631000
H        7.618174000     -0.913720000     -2.311920000
O        1.148439000      5.838192000      1.928720000
C        1.816340000      6.601385000      0.946207000
H        2.203067000      7.481254000      1.459313000
H        2.654389000      6.049616000      0.505120000
H        1.132999000      6.924371000      0.152139000

80
TSMn5-6¦Á_C6F5
C       -0.315400000     -1.983803000      1.907931000
C        0.953403000     -2.328655000     -0.011163000
C        0.340078000     -3.556311000     -0.225172000
C       -0.610131000     -4.007937000      0.676908000
C       -0.949528000     -3.210996000      1.756534000
C       -0.604146000     -1.029595000      2.994116000
C        0.010819000      0.964148000      3.977135000
C       -0.964623000      0.841944000      4.947624000
C       -1.802945000     -0.262573000      4.917851000
C       -1.620975000     -1.210128000      3.927057000
H        0.611417000     -4.144576000     -1.093606000
H       -1.092492000     -4.967710000      0.533060000
H       -1.698587000     -3.538795000      2.463601000
H        0.668657000      1.822707000      3.952324000
H       -1.070811000      1.614050000      5.698249000
H       -2.589656000     -0.382327000      5.653077000
H       -2.269400000     -2.074436000      3.873582000
N        0.642909000     -1.573882000      1.054478000
N        0.195434000      0.054264000      3.014015000
Mn       1.552075000      0.194471000      1.497685000
C        1.977764000     -1.796467000     -0.977078000
H        2.843765000     -2.462923000     -0.999047000
P        2.522203000     -0.079642000     -0.493610000
C        2.051713000      0.957360000     -1.933158000
C        1.503070000      2.218566000     -1.709602000
C        2.261023000      0.528193000     -3.246102000
C        1.159347000      3.033399000     -2.784265000
H        1.325308000      2.562776000     -0.697213000
C        1.906139000      1.336279000     -4.316323000
H        2.711679000     -0.440175000     -3.438702000
C        1.352609000      2.592097000     -4.086314000
H        0.740299000      4.015894000     -2.597094000
H        2.064801000      0.988460000     -5.330979000
H        1.077173000      3.225059000     -4.922753000
C        4.351371000     -0.163802000     -0.676176000
C        5.052656000     -1.204083000     -0.061487000
C        5.069304000      0.845293000     -1.318005000
C        6.438753000     -1.250162000     -0.112325000
H        4.518456000     -1.981761000      0.474572000
C        6.458511000      0.802664000     -1.360684000
H        4.548441000      1.670452000     -1.790040000
C        7.145747000     -0.246080000     -0.764439000
H        6.966678000     -2.067086000      0.366749000
H        7.002185000      1.594756000     -1.863523000
H        8.228916000     -0.279527000     -0.801845000
C        2.145303000      1.858395000      1.770499000
O        2.560572000      2.921931000      1.920669000
H        0.300442000      0.905019000      0.657445000
C        2.909056000     -0.482039000      2.446314000
O        3.780121000     -0.872480000      3.095546000
H        1.554832000     -1.797214000     -1.984201000
C       -2.178801000     -0.003631000      0.196661000
H       -2.751760000      0.009424000      1.115518000
C       -2.359799000     -1.170682000     -0.645092000
C       -3.261642000     -2.164543000     -0.250403000
C       -1.695694000     -1.420311000     -1.849517000
C       -3.491492000     -3.313120000     -0.982865000
C       -1.900394000     -2.566228000     -2.594260000
C       -2.807027000     -3.520809000     -2.167598000
C       -1.329010000      1.025114000     -0.037880000
S       -1.640082000      2.548794000      0.845177000
O       -0.485559000      3.427875000      0.742125000
O       -2.211767000      2.231798000      2.147418000
C       -2.931907000      3.264677000     -0.170969000
C       -2.569723000      4.048557000     -1.258338000
C       -4.262078000      2.999348000      0.127199000
C       -3.567015000      4.577219000     -2.067281000
H       -1.524042000      4.250007000     -1.455384000
C       -5.250334000      3.536646000     -0.686210000
H       -4.514569000      2.391913000      0.987891000
C       -4.903040000      4.319678000     -1.782379000
H       -3.299483000      5.193830000     -2.917458000
H       -6.293567000      3.344902000     -0.463859000
H       -5.678941000      4.734263000     -2.416008000
H       -0.840214000      1.204229000     -0.985436000
F       -3.921405000     -2.030691000      0.906953000
F       -4.344563000     -4.234718000     -0.538150000
F       -2.997065000     -4.633575000     -2.871862000
F       -1.200534000     -2.767449000     -3.710730000
F       -0.782460000     -0.558061000     -2.311734000

80
TSMn5-6¦Â_C6F5
C        0.103889000     -0.088152000     -3.170968000
C       -1.201380000     -1.824545000     -2.336900000
C       -0.624480000     -2.718446000     -3.229570000
C        0.332260000     -2.263155000     -4.120150000
C        0.697904000     -0.928470000     -4.099956000
C        0.426504000      1.345066000     -3.013958000
C       -0.018833000      3.269962000     -1.814218000
C        0.870107000      4.009367000     -2.571103000
C        1.565474000      3.372775000     -3.589488000
C        1.339530000      2.026523000     -3.813643000
H       -0.926727000     -3.758016000     -3.216373000
H        0.799601000     -2.946259000     -4.818688000
H        1.455521000     -0.561219000     -4.777423000
H       -0.579925000      3.724065000     -1.007407000
H        1.018141000      5.058861000     -2.352818000
H        2.275262000      3.917430000     -4.200234000
H        1.869607000      1.510411000     -4.602709000
N       -0.827561000     -0.536788000     -2.310224000
N       -0.238211000      1.965248000     -2.017978000
Mn      -1.520916000      0.803911000     -0.932681000
C       -2.308317000     -2.237569000     -1.405306000
H       -3.247231000     -2.236468000     -1.969627000
P       -2.533872000     -0.984378000     -0.052006000
C       -1.873415000      1.901935000      0.423842000
O       -2.098916000      2.587599000      1.326225000
H       -0.159631000      0.284611000     -0.065896000
C       -2.949702000      1.324073000     -1.879107000
O       -3.852665000      1.684513000     -2.498825000
H       -2.156910000     -3.252159000     -1.032132000
C        1.458581000      0.205186000      0.199330000
H        1.671634000      0.387950000     -0.847665000
C        1.448898000      1.428428000      1.036794000
C        2.099271000      2.567605000      0.583970000
C        0.805609000      1.514266000      2.263022000
C        2.067992000      3.761202000      1.283734000
C        0.767837000      2.692403000      2.987265000
C        1.398032000      3.822829000      2.493194000
C        1.891690000     -0.991388000      0.696569000
S        2.507385000     -2.190367000     -0.390108000
O        2.558963000     -1.624077000     -1.738951000
O        1.846121000     -3.484072000     -0.201263000
C        4.200051000     -2.414282000      0.167273000
C        5.118649000     -1.392471000     -0.049534000
C        4.562088000     -3.590027000      0.807260000
C        6.425537000     -1.560080000      0.381995000
H        4.810654000     -0.479724000     -0.546862000
C        5.875648000     -3.747732000      1.236580000
H        3.824810000     -4.369785000      0.953228000
C        6.803410000     -2.736257000      1.025346000
H        7.152385000     -0.772986000      0.217485000
H        6.171540000     -4.663552000      1.735211000
H        7.826299000     -2.862319000      1.362031000
H        1.877501000     -1.280390000      1.738142000
C       -1.867031000     -1.776218000      1.455907000
C       -2.367842000     -1.399876000      2.704586000
C       -0.810159000     -2.679229000      1.388898000
C       -1.826242000     -1.931603000      3.865172000
H       -3.182716000     -0.686746000      2.772814000
C       -0.270021000     -3.212572000      2.554560000
H       -0.376713000     -2.970975000      0.439857000
C       -0.776437000     -2.842213000      3.792511000
H       -2.222953000     -1.631941000      4.828732000
H        0.554012000     -3.913337000      2.481320000
H       -0.354277000     -3.258600000      4.700583000
C       -4.335743000     -1.069385000      0.281543000
C       -4.973975000     -2.300363000      0.457397000
C       -5.077905000      0.103398000      0.396484000
C       -6.333719000     -2.354630000      0.724380000
H       -4.403041000     -3.221501000      0.396014000
C       -6.440676000      0.049184000      0.673295000
H       -4.592564000      1.064623000      0.274016000
C       -7.069335000     -1.177589000      0.832437000
H       -6.820525000     -3.314550000      0.855685000
H       -7.006869000      0.969364000      0.762634000
H       -8.132041000     -1.220692000      1.043919000
F        0.157212000      0.458631000      2.746039000
F        0.114705000      2.752608000      4.143469000
F        1.358543000      4.961783000      3.177163000
F        2.680156000      4.842444000      0.801759000
F        2.778035000      2.533315000     -0.568623000

3 
NaOH
O        0.006154000      1.029244000      0.000000000
H       -0.116929000      1.972510000      0.000000000
Na       0.006154000     -0.927860000      0.000000000

19
NaOH.BnOH
O       -2.420889000      1.343218000     -0.107138000
H       -3.211618000      1.734688000     -0.466117000
Na      -0.871242000      0.998248000      1.243971000
C        0.241685000     -0.811315000     -0.518013000
C        1.089217000     -1.222445000      0.515793000
C        2.240134000     -0.505061000      0.823825000
C        2.561463000      0.639531000      0.098102000
C        1.732131000      1.052739000     -0.939099000
C        0.580293000      0.331945000     -1.243840000
H        0.833955000     -2.109681000      1.087681000
H        2.889857000     -0.840236000      1.625044000
H        3.458103000      1.200913000      0.336235000
H        1.976785000      1.943028000     -1.507969000
H       -0.087638000      0.678776000     -2.023943000
C       -1.106015000     -1.482653000     -0.702391000
H       -0.986412000     -2.568233000     -0.612466000
H       -1.478655000     -1.271690000     -1.714020000
O       -2.014915000     -1.051647000      0.279239000
H       -2.357733000     -0.097300000      0.008814000

35
NaOH.2BnOH
O       -0.401704000     -1.952373000     -1.307476000
H       -0.155024000     -2.638251000     -1.924377000
Na       0.093542000      0.076179000     -0.813642000
C        2.359668000     -0.791421000      0.535549000
C        2.169648000      0.424335000      1.200017000
C        2.500675000      1.629170000      0.590545000
C        3.032869000      1.636303000     -0.697360000
C        3.245177000      0.432319000     -1.360907000
C        2.909782000     -0.772023000     -0.746305000
H        1.735317000      0.420327000      2.194449000
H        2.342913000      2.564342000      1.116105000
H        3.286834000      2.575076000     -1.176372000
H        3.665357000      0.429641000     -2.360469000
H        3.050104000     -1.707746000     -1.277131000
C        1.810575000     -2.069938000      1.136793000
H        2.133579000     -2.153204000      2.179454000
H        2.226480000     -2.930774000      0.594889000
O        0.405704000     -2.075242000      1.124210000
H        0.094974000     -2.187875000      0.169460000
C       -2.113225000      2.160828000     -0.962620000
C       -2.629426000      0.876220000     -0.815837000
C       -2.439756000      0.161944000      0.369413000
C       -1.735189000      0.767804000      1.411012000
C       -1.219867000      2.053467000      1.268762000
C       -1.400142000      2.752427000      0.078440000
H       -2.264370000      2.698478000     -1.892472000
H       -3.153391000      0.391349000     -1.631157000
H       -1.561780000      0.214748000      2.328120000
H       -0.667062000      2.505253000      2.085005000
H       -0.989676000      3.749221000     -0.037206000
C       -2.938740000     -1.268820000      0.482146000
H       -2.306101000     -1.791792000      1.213755000
H       -3.956794000     -1.252773000      0.890178000
O       -2.978215000     -1.930122000     -0.744332000
H       -2.028905000     -2.017779000     -1.039275000

51
NaOH.3BnOH
O       -0.218722000     -0.046880000      3.438810000
H       -0.269345000     -0.053767000      4.393031000
Na      -0.082641000     -0.027036000      0.547245000
C        0.853769000      2.672655000      0.348186000
C        0.056008000      2.447175000     -0.776855000
C        0.626879000      2.315009000     -2.037766000
C        2.003797000      2.429204000     -2.195124000
C        2.803882000      2.665356000     -1.082726000
C        2.232521000      2.777342000      0.179852000
H       -1.019371000      2.354520000     -0.656433000
H       -0.007957000      2.124697000     -2.896326000
H        2.452060000      2.329471000     -3.177446000
H        3.879380000      2.746933000     -1.196141000
H        2.866410000      2.928668000      1.047423000
C        0.218487000      2.763789000      1.721446000
H       -0.171703000      3.780096000      1.867066000
H        0.988822000      2.596152000      2.482778000
O       -0.833864000      1.833377000      1.860144000
H       -0.635344000      1.210325000      2.630973000
C        1.872994000     -1.423734000     -2.044944000
C        2.175709000     -1.133038000     -0.719470000
C        1.862309000     -2.037872000      0.298959000
C        1.248340000     -3.241370000     -0.040713000
C        0.960935000     -3.541522000     -1.367930000
C        1.267735000     -2.632097000     -2.373469000
H        2.113226000     -0.703503000     -2.819067000
H        2.639677000     -0.184398000     -0.466270000
H        0.974216000     -3.940897000      0.741894000
H        0.479097000     -4.481588000     -1.614013000
H        1.034630000     -2.861509000     -3.407384000
C        2.146802000     -1.676263000      1.743733000
H        1.560489000     -2.331307000      2.397885000
H        3.208035000     -1.862351000      1.956296000
O        1.848117000     -0.318882000      1.993172000
H        1.148314000     -0.250148000      2.717181000
C       -3.439489000      0.500500000     -0.054381000
C       -3.483815000      1.077522000     -1.319853000
C       -2.846246000      0.463191000     -2.390670000
C       -2.170410000     -0.737286000     -2.192481000
C       -2.143442000     -1.320871000     -0.931743000
C       -2.775961000     -0.705759000      0.153870000
H       -3.908867000      1.002887000      0.784620000
H       -4.001241000      2.019711000     -1.463792000
H       -2.871808000      0.919294000     -3.374116000
H       -1.664361000     -1.222449000     -3.019879000
H       -1.607131000     -2.252526000     -0.778261000
C       -2.660737000     -1.323527000      1.533298000
H       -3.062222000     -0.625050000      2.276228000
H       -3.271986000     -2.234337000      1.572508000
O       -1.318634000     -1.654404000      1.825811000
H       -0.986451000     -1.101114000      2.604646000

67
NaOH.4BnOH
O       -1.672223000      1.757194000     -0.300636000
H       -2.422259000      2.314716000     -0.091551000
Na      -0.259447000     -0.903683000     -1.381475000
C        2.027273000      0.428391000     -2.274782000
C        2.248777000     -0.242724000     -3.480263000
C        2.950340000     -1.441867000     -3.506074000
C        3.439935000     -1.987500000     -2.322517000
C        3.232282000     -1.324143000     -1.119225000
C        2.530718000     -0.122252000     -1.094951000
H        1.858046000      0.177866000     -4.401702000
H        3.115308000     -1.951185000     -4.449348000
H        3.982940000     -2.926108000     -2.340076000
H        3.606459000     -1.742787000     -0.192076000
H        2.341528000      0.375545000     -0.151300000
C        1.128879000      1.642292000     -2.243062000
H        1.394723000      2.332033000     -3.052565000
H        1.241356000      2.169077000     -1.293605000
O       -0.220755000      1.209788000     -2.408724000
H       -0.794346000      1.631029000     -1.719759000
C        0.588039000     -4.136111000      0.604396000
C       -0.092803000     -2.959416000      0.889621000
C        0.479012000     -1.981775000      1.707175000
C        1.740925000     -2.212695000      2.244441000
C        2.421530000     -3.395262000      1.972742000
C        1.850939000     -4.355004000      1.146715000
H        0.130502000     -4.887989000     -0.029253000
H       -1.092300000     -2.804094000      0.488888000
H        2.198753000     -1.455086000      2.871648000
H        3.403389000     -3.562387000      2.401889000
H        2.382738000     -5.274771000      0.930825000
C       -0.223851000     -0.663653000      1.905803000
H       -1.281449000     -0.833544000      2.147171000
H        0.224390000     -0.125598000      2.750145000
O       -0.092207000      0.070585000      0.711021000
H       -0.793901000      0.771607000      0.593102000
C       -5.527450000     -0.746755000      1.061375000
C       -6.754495000     -0.123767000      1.242524000
C       -7.201121000      0.816162000      0.319092000
C       -6.412724000      1.122913000     -0.782565000
C       -5.186145000      0.492041000     -0.966889000
C       -4.733597000     -0.447399000     -0.045596000
H       -5.178669000     -1.472565000      1.790891000
H       -7.360285000     -0.365905000      2.109068000
H       -8.156591000      1.308701000      0.461316000
H       -6.752141000      1.856723000     -1.505536000
H       -4.570887000      0.731795000     -1.826478000
C       -3.412927000     -1.164843000     -0.230208000
H       -2.930182000     -1.259502000      0.753669000
H       -3.608378000     -2.182561000     -0.586895000
O       -2.552293000     -0.560989000     -1.161268000
H       -2.333923000      0.364633000     -0.841384000
C        3.927187000      1.156437000      2.257202000
C        2.634405000      1.648841000      2.395740000
C        2.142672000      2.620691000      1.526970000
C        2.979014000      3.103126000      0.522409000
C        4.270845000      2.611577000      0.378120000
C        4.749540000      1.634006000      1.243144000
H        4.292423000      0.395936000      2.939625000
H        1.995246000      1.268938000      3.187617000
H        2.597720000      3.855031000     -0.159006000
H        4.904711000      2.988194000     -0.417370000
H        5.753897000      1.243015000      1.124276000
C        0.738868000      3.167545000      1.694048000
H        0.115083000      2.398400000      2.167076000
H        0.782836000      4.011751000      2.395319000
O        0.168338000      3.625189000      0.496887000
H       -0.456098000      2.942337000      0.171046000

31
PhSO2Na.BnOH_a
S       -1.488402000     -1.834012000     -0.895810000
O       -0.462782000     -1.435557000     -1.956827000
O       -0.734530000     -2.403927000      0.314747000
C       -2.008823000     -0.206915000     -0.253633000
C       -2.100277000      0.872582000     -1.122993000
C       -2.327753000     -0.065999000      1.091353000
C       -2.497227000      2.112227000     -0.635116000
H       -1.833722000      0.742961000     -2.165621000
C       -2.721247000      1.177043000      1.575567000
H       -2.247467000     -0.920565000      1.753895000
C       -2.803731000      2.266180000      0.713412000
H       -2.562202000      2.960636000     -1.307783000
H       -2.960378000      1.296973000      2.626555000
H       -3.110344000      3.234606000      1.092977000
Na       1.418060000     -1.641309000     -0.743732000
C        1.369440000      2.117312000     -0.737933000
C        1.017329000      1.412764000      0.409592000
C        1.913274000      0.525345000      0.999450000
C        3.179709000      0.362106000      0.424595000
C        3.529855000      1.058770000     -0.725701000
C        2.620379000      1.936883000     -1.311576000
H        0.654472000      2.795838000     -1.188691000
H        0.030059000      1.543400000      0.839181000
H        3.890090000     -0.319724000      0.883631000
H        4.513690000      0.924937000     -1.161904000
H        2.890658000      2.477879000     -2.211274000
C        1.502971000     -0.353971000      2.159573000
H        2.261029000     -0.315305000      2.946206000
H        0.558712000      0.003086000      2.582905000
O        1.397740000     -1.712641000      1.749743000
H        0.484352000     -1.895088000      1.443106000

47
PhSO2Na.2BnOH_a
S       -2.478183000      1.261225000     -1.719283000
O       -1.396095000      2.315259000     -1.877826000
O       -1.866749000     -0.140850000     -1.923370000
C       -2.729836000      1.223427000      0.089700000
C       -1.958394000      2.014737000      0.926045000
C       -3.688721000      0.360999000      0.608539000
C       -2.130658000      1.925644000      2.304124000
H       -1.243306000      2.701525000      0.486771000
C       -3.866784000      0.283031000      1.984198000
H       -4.292475000     -0.249893000     -0.055837000
C       -3.081895000      1.059760000      2.832497000
H       -1.529728000      2.541303000      2.964652000
H       -4.614142000     -0.386556000      2.395248000
H       -3.221134000      0.995679000      3.905882000
Na       0.236975000     -0.668845000     -1.461812000
C        0.832591000     -1.051914000      1.560238000
C       -0.476431000     -1.446316000      1.290452000
C       -0.733904000     -2.527634000      0.448079000
C        0.347459000     -3.213435000     -0.116166000
C        1.655043000     -2.821725000      0.152401000
C        1.900823000     -1.734583000      0.989985000
H        1.017579000     -0.201392000      2.206709000
H       -1.305921000     -0.894500000      1.719861000
H        0.155143000     -4.050951000     -0.779076000
H        2.485198000     -3.360272000     -0.291128000
H        2.918122000     -1.416559000      1.186042000
C       -2.148039000     -2.902449000      0.059088000
H       -2.317918000     -3.961194000      0.275595000
H       -2.851232000     -2.323549000      0.670460000
O       -2.385217000     -2.732066000     -1.319319000
H       -2.363772000     -1.777706000     -1.522669000
C        4.786921000      0.776872000      1.438150000
C        3.597473000      1.439226000      1.163891000
C        2.998383000      1.334369000     -0.090707000
C        3.613518000      0.557181000     -1.068592000
C        4.801005000     -0.113339000     -0.793745000
C        5.390892000     -0.007171000      0.459666000
H        5.241207000      0.867470000      2.418681000
H        3.124110000      2.039171000      1.935820000
H        3.157947000      0.480659000     -2.048982000
H        5.268644000     -0.716543000     -1.564422000
H        6.317343000     -0.528203000      0.673711000
C        1.703414000      2.054758000     -0.369162000
H        1.086781000      2.041818000      0.540600000
H        1.916122000      3.107107000     -0.601985000
O        1.029423000      1.444706000     -1.444823000
H        0.167579000      1.905254000     -1.616843000

63
PhSO2Na.3BnOH_a
S       -1.645857000     -2.611856000     -1.018058000
O       -1.142604000     -1.859066000     -2.257081000
O       -0.668618000     -2.402038000      0.148480000
C       -3.042735000     -1.566456000     -0.502467000
C       -3.903506000     -1.054900000     -1.466417000
C       -3.277557000     -1.352215000      0.849455000
C       -5.012017000     -0.317921000     -1.066911000
H       -3.696769000     -1.216768000     -2.517926000
C       -4.385964000     -0.610887000      1.242231000
H       -2.582739000     -1.752943000      1.577741000
C       -5.256081000     -0.099960000      0.285472000
H       -5.683431000      0.090954000     -1.813406000
H       -4.569214000     -0.431139000      2.295672000
H       -6.122461000      0.474972000      0.593006000
Na       1.354448000     -1.355056000      0.006113000
C        0.284763000      0.734336000      2.555825000
C        0.223584000     -0.637515000      2.774515000
C        1.383824000     -1.412439000      2.772900000
C        2.613686000     -0.783667000      2.558437000
C        2.678829000      0.588229000      2.338503000
C        1.512617000      1.347002000      2.331591000
H       -0.625545000      1.323004000      2.538576000
H       -0.736321000     -1.119095000      2.922951000
H        3.522953000     -1.377609000      2.549511000
H        3.636903000      1.063434000      2.164731000
H        1.558244000      2.414337000      2.151257000
C        1.307987000     -2.920738000      2.822831000
H        2.160393000     -3.324962000      3.372995000
H        0.393294000     -3.237560000      3.335184000
O        1.370744000     -3.474788000      1.512900000
H        0.495678000     -3.373219000      1.093970000
C       -3.019238000      3.492304000      0.559010000
C       -2.453796000      2.363287000     -0.014653000
C       -1.080662000      2.298632000     -0.248156000
C       -0.287701000      3.391909000      0.083835000
C       -0.850275000      4.527475000      0.660260000
C       -2.216866000      4.578056000      0.902018000
H       -4.088185000      3.527604000      0.740598000
H       -3.075007000      1.516233000     -0.284804000
H        0.780712000      3.351872000     -0.106557000
H       -0.221173000      5.373297000      0.916298000
H       -2.658040000      5.460908000      1.351510000
C       -0.490396000      1.048356000     -0.845557000
H        0.607826000      1.136509000     -0.823751000
H       -0.774851000      0.196850000     -0.211651000
O       -0.951679000      0.852979000     -2.161902000
H       -1.113277000     -0.103698000     -2.272026000
C        4.115479000      2.233382000     -1.036487000
C        3.141093000      1.664130000     -1.849135000
C        3.083917000      0.282914000     -2.027747000
C        4.016085000     -0.521118000     -1.367377000
C        4.985336000      0.046219000     -0.548473000
C        5.039790000      1.426002000     -0.384252000
H        4.149355000      3.309863000     -0.909302000
H        2.414874000      2.297260000     -2.349719000
H        3.984673000     -1.597447000     -1.505233000
H        5.704110000     -0.590744000     -0.044568000
H        5.798929000      1.869512000      0.250521000
C        2.029453000     -0.342588000     -2.908572000
H        1.224201000      0.375343000     -3.090506000
H        2.470209000     -0.618509000     -3.874820000
O        1.523501000     -1.503107000     -2.260792000
H        0.590788000     -1.665757000     -2.505479000

79
PhSO2Na.4BnOH_a
S       -2.590304000     -0.307125000     -1.930387000
O       -1.336524000      0.530277000     -1.654645000
O       -2.578487000     -1.488283000     -0.952278000
C       -3.897429000      0.752274000     -1.242652000
C       -3.790345000      2.130569000     -1.376021000
C       -5.011699000      0.176728000     -0.645852000
C       -4.804890000      2.944406000     -0.887879000
H       -2.905235000      2.558512000     -1.832086000
C       -6.021374000      0.996968000     -0.153648000
H       -5.081583000     -0.901312000     -0.552267000
C       -5.918515000      2.378695000     -0.274614000
H       -4.723605000      4.021612000     -0.981884000
H       -6.889553000      0.555258000      0.322752000
H       -6.708324000      3.016107000      0.107063000
Na      -0.326480000     -0.948587000     -0.035148000
C       -1.797698000      2.649826000      1.689990000
C       -2.721339000      1.622544000      1.850125000
C       -2.316653000      0.362379000      2.278693000
C       -0.961187000      0.146100000      2.547311000
C       -0.032288000      1.163646000      2.368353000
C       -0.453233000      2.421216000      1.944233000
H       -2.131972000      3.623821000      1.349991000
H       -3.768365000      1.800792000      1.628066000
H       -0.623391000     -0.825455000      2.896566000
H        1.016905000      0.979006000      2.566892000
H        0.272254000      3.216916000      1.819063000
C       -3.324653000     -0.753634000      2.439046000
H       -3.336455000     -1.101504000      3.475560000
H       -4.325487000     -0.373058000      2.205964000
O       -3.035727000     -1.894177000      1.646055000
H       -3.024293000     -1.643682000      0.695033000
C        4.047332000      4.195497000      0.119169000
C        2.729882000      3.853683000     -0.151375000
C        2.412305000      3.041695000     -1.240612000
C        3.440082000      2.582719000     -2.058874000
C        4.762834000      2.921077000     -1.787117000
C        5.071763000      3.725835000     -0.698077000
H        4.277677000      4.824445000      0.972231000
H        1.936331000      4.219245000      0.493482000
H        3.197834000      1.957262000     -2.909703000
H        5.553305000      2.554466000     -2.433080000
H        6.102779000      3.986186000     -0.486484000
C        0.972558000      2.683003000     -1.507731000
H        0.501785000      2.361887000     -0.570770000
H        0.435904000      3.578265000     -1.851471000
O        0.883084000      1.658561000     -2.477722000
H       -0.016749000      1.274952000     -2.403277000
C        3.838960000      0.851654000      2.610095000
C        3.728212000      0.606457000      1.245369000
C        3.096577000     -0.545344000      0.782540000
C        2.558521000     -1.440886000      1.708015000
C        2.664981000     -1.197684000      3.071462000
C        3.312367000     -0.052412000      3.525859000
H        4.337778000      1.750273000      2.956602000
H        4.136555000      1.316093000      0.532899000
H        2.049022000     -2.332902000      1.357185000
H        2.246308000     -1.904371000      3.779771000
H        3.402460000      0.135687000      4.590097000
C        2.947123000     -0.816653000     -0.693830000
H        3.652603000     -0.202904000     -1.261151000
H        3.165763000     -1.868527000     -0.900518000
O        1.618287000     -0.567573000     -1.128778000
H        1.562519000      0.239435000     -1.673638000
C        2.667609000     -4.789808000     -1.137299000
C        1.699526000     -4.796028000     -0.139750000
C        0.456165000     -4.205354000     -0.356110000
C        0.196911000     -3.604237000     -1.587843000
C        1.165353000     -3.587153000     -2.582250000
C        2.401992000     -4.182878000     -2.359759000
H        3.630605000     -5.255836000     -0.959657000
H        1.909215000     -5.265292000      0.816678000
H       -0.772571000     -3.142297000     -1.758034000
H        0.955884000     -3.105918000     -3.530631000
H        3.157931000     -4.173333000     -3.137203000
C       -0.581012000     -4.155842000      0.733214000
H       -1.573443000     -4.332635000      0.305548000
H       -0.385042000     -4.936294000      1.477264000
O       -0.547815000     -2.874123000      1.358283000
H       -1.454194000     -2.648261000      1.645569000

31
PhSO2Na.BnOH_b
S       -1.780520000     -0.718885000      0.034515000
O       -3.057827000     -0.423739000      0.823423000
O       -2.137717000     -0.720306000     -1.451965000
C       -0.842972000      0.826639000      0.213272000
C       -0.713563000      1.393801000      1.476269000
C       -0.227536000      1.395436000     -0.892316000
C        0.034979000      2.553718000      1.628581000
H       -1.210312000      0.940263000      2.327100000
C        0.513448000      2.561094000     -0.733758000
H       -0.337968000      0.922475000     -1.860695000
C        0.646919000      3.137653000      0.523431000
H        0.137376000      3.006488000      2.608711000
H        0.997692000      3.011568000     -1.593025000
H        1.229791000      4.044149000      0.644672000
Na      -4.263277000     -0.014696000     -1.052292000
C        3.323684000      0.602205000     -0.274563000
C        2.693752000     -0.082675000      0.754170000
C        1.945136000     -1.229652000      0.490519000
C        1.827512000     -1.670224000     -0.823332000
C        2.451168000     -0.979328000     -1.857680000
C        3.203862000      0.155336000     -1.587141000
H        3.896299000      1.496832000     -0.054739000
H        2.773998000      0.283016000      1.773850000
H        1.242299000     -2.557796000     -1.033137000
H        2.345365000     -1.332547000     -2.877884000
H        3.690069000      0.693560000     -2.393568000
C        1.284099000     -1.974028000      1.633284000
H        2.053697000     -2.499707000      2.207405000
H        0.826150000     -1.240827000      2.313725000
O        0.355693000     -2.950909000      1.232492000
H       -0.384226000     -2.483879000      0.824539000

47
PhSO2Na.2BnOH_b
S        0.376955000     -1.432462000      0.248286000
O        0.889179000     -1.793381000     -1.139932000
O        1.577910000     -1.478382000      1.210991000
C        0.075891000      0.353947000      0.125960000
C        0.169236000      0.997329000     -1.098210000
C       -0.278526000      1.045587000      1.279151000
C       -0.077762000      2.364975000     -1.167985000
H        0.431689000      0.420647000     -1.978113000
C       -0.529463000      2.408661000      1.201804000
H       -0.358340000      0.528007000      2.228500000
C       -0.425191000      3.068286000     -0.019994000
H       -0.005127000      2.879488000     -2.119889000
H       -0.803517000      2.957177000      2.095586000
H       -0.622290000      4.132992000     -0.077244000
Na       3.089595000     -1.841052000     -0.530260000
C        4.691328000      0.274747000     -1.992069000
C        3.911437000      0.958429000     -1.060933000
C        4.087358000      0.751145000      0.307258000
C        5.063406000     -0.155563000      0.730677000
C        5.844940000     -0.840009000     -0.195348000
C        5.658161000     -0.630129000     -1.562224000
H        4.536504000      0.442293000     -3.051969000
H        3.142936000      1.645727000     -1.399324000
H        5.187825000     -0.331796000      1.792960000
H        6.601016000     -1.537686000      0.147650000
H        6.266248000     -1.163507000     -2.284027000
C        3.220935000      1.464736000      1.325537000
H        3.781777000      2.311751000      1.734872000
H        2.342779000      1.879324000      0.813017000
O        2.864278000      0.652550000      2.409904000
H        2.340973000     -0.092331000      2.058364000
C       -6.632014000      0.765953000     -1.202270000
C       -5.260497000      0.606981000     -1.061554000
C       -4.740524000     -0.339783000     -0.178466000
C       -5.617447000     -1.118009000      0.569767000
C       -6.992728000     -0.954910000      0.434057000
C       -7.504855000     -0.016543000     -0.452374000
H       -7.021326000      1.505037000     -1.894267000
H       -4.582657000      1.226022000     -1.642785000
H       -5.213679000     -1.846274000      1.261873000
H       -7.665316000     -1.565990000      1.026569000
H       -8.576764000      0.109454000     -0.557984000
C       -3.245618000     -0.510021000     -0.074623000
H       -2.883546000     -0.995004000     -0.992497000
H       -2.778085000      0.482939000     -0.029471000
O       -2.908660000     -1.275542000      1.063244000
H       -2.027997000     -1.634131000      0.925821000

63
PhSO2Na.3BnOH_b
S        0.117065000     -1.199915000      0.667833000
O       -0.590322000     -0.668076000      1.917522000
O       -0.946179000     -1.700613000     -0.318398000
C        0.729337000      0.306857000     -0.125135000
C        1.181385000      1.350491000      0.673095000
C        0.883851000      0.339316000     -1.505643000
C        1.796996000      2.444340000      0.078540000
H        1.042649000      1.305866000      1.747156000
C        1.500067000      1.437744000     -2.092844000
H        0.524764000     -0.487689000     -2.107260000
C        1.962292000      2.484069000     -1.300949000
H        2.135038000      3.271164000      0.692002000
H        1.624707000      1.475099000     -3.169276000
H        2.442039000      3.339863000     -1.762405000
Na      -2.858918000     -1.383184000      1.176842000
C       -4.882233000     -0.464242000     -1.603101000
C       -4.169402000     -1.658072000     -1.641193000
C       -4.442845000     -2.676818000     -0.728170000
C       -5.445804000     -2.477036000      0.225354000
C       -6.152128000     -1.279906000      0.271498000
C       -5.869029000     -0.270248000     -0.643404000
H       -4.658892000      0.318542000     -2.319046000
H       -3.382132000     -1.795752000     -2.374685000
H       -5.667071000     -3.264513000      0.939772000
H       -6.925704000     -1.136529000      1.017490000
H       -6.416970000      0.664373000     -0.607680000
C       -3.568772000     -3.906941000     -0.653419000
H       -4.162903000     -4.777114000     -0.365954000
H       -3.115491000     -4.112380000     -1.628471000
O       -2.564326000     -3.745539000      0.343790000
H       -1.830852000     -3.224835000     -0.038564000
C       -0.748764000      4.710214000     -0.994423000
C       -1.423105000      3.497361000     -0.986474000
C       -1.832566000      2.921226000      0.214436000
C       -1.551062000      3.575320000      1.409421000
C       -0.865809000      4.785539000      1.403903000
C       -0.465264000      5.358255000      0.203260000
H       -0.431050000      5.144832000     -1.935970000
H       -1.619363000      2.982998000     -1.922668000
H       -1.865956000      3.128812000      2.345441000
H       -0.648702000      5.283743000      2.342668000
H        0.066863000      6.303167000      0.199456000
C       -2.588980000      1.613438000      0.188873000
H       -3.621309000      1.798015000     -0.120955000
H       -2.136435000      0.949581000     -0.561088000
O       -2.666520000      0.965674000      1.445348000
H       -1.767951000      0.662733000      1.694240000
C        7.516187000     -0.035284000     -0.367146000
C        6.137551000      0.042833000     -0.222802000
C        5.391947000     -1.088986000      0.107239000
C        6.048468000     -2.303192000      0.281348000
C        7.428977000     -2.383708000      0.131190000
C        8.167513000     -1.251963000     -0.190782000
H        8.082863000      0.853051000     -0.625113000
H        5.630419000      0.992159000     -0.371798000
H        5.467196000     -3.183436000      0.526527000
H        7.928369000     -3.337295000      0.265743000
H        9.243430000     -1.317583000     -0.309991000
C        3.901198000     -0.967195000      0.294579000
H        3.708977000     -0.496356000      1.269647000
H        3.501854000     -0.290865000     -0.472925000
O        3.290456000     -2.238301000      0.221681000
H        2.401772000     -2.161625000      0.580059000

79
PhSO2Na.4BnOH_b
S        1.643628000      0.366491000     -1.368374000
O        0.394976000     -0.295116000     -0.764823000
O        1.229679000      1.500111000     -2.289082000
C        2.323856000      1.237351000      0.070253000
C        2.352778000      0.600568000      1.304312000
C        2.900409000      2.488052000     -0.103512000
C        2.962860000      1.230080000      2.381331000
H        1.884778000     -0.370066000      1.422388000
C        3.501992000      3.118160000      0.981002000
H        2.866364000      2.960872000     -1.078400000
C        3.537033000      2.488150000      2.220337000
H        2.987610000      0.741396000      3.348995000
H        3.949821000      4.097599000      0.855630000
H        4.013366000      2.976880000      3.062938000
Na      -1.586190000      0.623669000     -1.422929000
C       -0.650839000      1.922096000      2.868603000
C       -0.326062000      2.678471000      1.747120000
C       -1.240375000      2.837994000      0.710922000
C       -2.491781000      2.223922000      0.819084000
C       -2.815106000      1.458902000      1.931879000
C       -1.892078000      1.307921000      2.962975000
H        0.076569000      1.807221000      3.664364000
H        0.653152000      3.140387000      1.675427000
H       -3.228972000      2.356502000      0.031385000
H       -3.789696000      0.988156000      1.993437000
H       -2.142570000      0.718073000      3.838153000
C       -0.898996000      3.641362000     -0.525374000
H       -1.612852000      4.463713000     -0.632770000
H        0.098113000      4.079350000     -0.415776000
O       -0.974676000      2.866207000     -1.714486000
H       -0.079857000      2.513140000     -1.927833000
C       -4.952693000     -2.692341000      2.508947000
C       -3.689381000     -2.166541000      2.275851000
C       -2.904729000     -2.638357000      1.222757000
C       -3.403359000     -3.656072000      0.415331000
C       -4.672550000     -4.180114000      0.643633000
C       -5.452373000     -3.698970000      1.687132000
H       -5.551798000     -2.313889000      3.330013000
H       -3.306073000     -1.376180000      2.913935000
H       -2.793875000     -4.038613000     -0.394659000
H       -5.049465000     -4.969774000      0.002788000
H       -6.440828000     -4.107864000      1.863546000
C       -1.540778000     -2.043424000      0.984719000
H       -1.604878000     -0.950371000      1.068366000
H       -0.854834000     -2.380574000      1.773644000
O       -1.043956000     -2.424179000     -0.283653000
H       -0.303585000     -1.817077000     -0.494222000
C       -5.864152000      0.653162000      0.037849000
C       -5.229780000     -0.431787000     -0.558061000
C       -4.589830000     -0.288882000     -1.787363000
C       -4.582027000      0.964901000     -2.404645000
C       -5.209374000      2.051742000     -1.807848000
C       -5.855510000      1.895453000     -0.584961000
H       -6.366649000      0.524472000      0.990347000
H       -5.238830000     -1.399812000     -0.068054000
H       -4.091453000      1.086356000     -3.366570000
H       -5.198990000      3.018060000     -2.299396000
H       -6.348755000      2.741569000     -0.119815000
C       -3.871857000     -1.449990000     -2.431777000
H       -4.202952000     -2.389006000     -1.981343000
H       -4.104110000     -1.485843000     -3.499722000
O       -2.458605000     -1.310091000     -2.310145000
H       -2.105999000     -1.906048000     -1.621059000
C        8.338349000     -1.038612000      1.102455000
C        7.028091000     -0.704190000      0.793648000
C        6.418178000     -1.205616000     -0.357193000
C        7.141382000     -2.047375000     -1.194399000
C        8.456904000     -2.382330000     -0.885476000
C        9.059347000     -1.880992000      0.260643000
H        8.800960000     -0.639386000      1.998726000
H        6.467143000     -0.042552000      1.448527000
H        6.667962000     -2.433574000     -2.088468000
H        9.013223000     -3.037716000     -1.547142000
H       10.085504000     -2.140345000      0.496899000
C        4.992401000     -0.818913000     -0.650973000
H        4.356020000     -1.190020000      0.165986000
H        4.921178000      0.277668000     -0.636712000
O        4.574475000     -1.340133000     -1.891679000
H        3.670462000     -1.044018000     -2.031630000

16
PhSO3Na
S        1.065774000     -0.334314000      0.447129000
O        1.654292000      1.024099000      0.628767000
O        1.157432000     -1.199508000      1.613370000
C       -0.673220000     -0.068778000      0.109297000
C       -1.282098000      1.118415000      0.493059000
C       -1.401717000     -1.084849000     -0.500160000
C       -2.642224000      1.290226000      0.261607000
H       -0.692579000      1.896018000      0.963100000
C       -2.758926000     -0.904418000     -0.726429000
H       -0.908190000     -2.002275000     -0.798325000
C       -3.379585000      0.281340000     -0.345851000
H       -3.124921000      2.214677000      0.557856000
H       -3.333165000     -1.691748000     -1.201451000
H       -4.440327000      0.418511000     -0.523755000
O        1.628412000     -0.921955000     -0.803687000
Na       2.977485000      0.863740000     -1.218929000

32
PhSO3Na.BnOH
S       -1.344199000     -1.560650000      0.588417000
O       -0.375213000     -1.286530000      1.682818000
O       -2.486539000     -2.371747000      0.974950000
C       -1.950888000      0.048053000      0.082418000
C       -2.103222000      1.048748000      1.033917000
C       -2.261027000      0.275697000     -1.252566000
C       -2.560326000      2.299262000      0.637559000
H       -1.847843000      0.852288000      2.068134000
C       -2.715212000      1.530403000     -1.641073000
H       -2.133516000     -0.517430000     -1.979459000
C       -2.861433000      2.542193000     -0.698447000
H       -2.678152000      3.086077000      1.374120000
H       -2.952711000      1.717057000     -2.682210000
H       -3.214168000      3.520592000     -1.004895000
O       -0.601083000     -2.076806000     -0.598800000
Na       1.574754000     -1.694928000      0.585495000
C        1.468862000      1.939062000      0.951615000
C        1.244140000      1.364240000     -0.295427000
C        2.231221000      0.596560000     -0.910129000
C        3.458661000      0.424862000     -0.259490000
C        3.683324000      0.996440000      0.987548000
C        2.683771000      1.751259000      1.597118000
H        0.684709000      2.520870000      1.421492000
H        0.285114000      1.499085000     -0.784357000
H        4.238707000     -0.161533000     -0.736572000
H        4.639265000      0.860287000      1.481001000
H        2.855455000      2.194004000      2.571502000
C        1.946757000     -0.170519000     -2.179786000
H        1.086109000      0.260984000     -2.699318000
H        2.806056000     -0.127526000     -2.852609000
O        1.719853000     -1.550329000     -1.887979000
H        0.771946000     -1.684406000     -1.719403000

48
PhSO3Na.2BnOH
S       -2.307177000     -1.576007000     -0.817731000
O       -1.367966000     -2.564784000     -0.245813000
O       -3.398712000     -2.128968000     -1.602388000
C       -3.030128000     -0.717020000      0.577793000
C       -2.574037000     -0.962797000      1.864163000
C       -4.003087000      0.247728000      0.334195000
C       -3.090343000     -0.222401000      2.922955000
H       -1.824311000     -1.727528000      2.025310000
C       -4.510180000      0.984661000      1.394944000
H       -4.363108000      0.414652000     -0.674558000
C       -4.049325000      0.754975000      2.688925000
H       -2.741473000     -0.411182000      3.932085000
H       -5.268724000      1.737563000      1.213478000
H       -4.447508000      1.332539000      3.515522000
O       -1.551605000     -0.503704000     -1.536362000
Na       0.623309000      0.068108000     -1.498506000
C        0.305728000      1.296659000      1.871003000
C       -0.540895000      1.816934000      0.896723000
C       -0.018755000      2.475585000     -0.214764000
C        1.369377000      2.610533000     -0.330780000
C        2.216773000      2.083396000      0.636255000
C        1.682544000      1.424786000      1.740172000
H       -0.117416000      0.785732000      2.728256000
H       -1.614186000      1.695916000      0.996231000
H        1.784946000      3.122270000     -1.194181000
H        2.344346000      1.012426000      2.492419000
C       -0.908886000      2.897973000     -1.359722000
H       -1.936298000      3.040608000     -1.009763000
H       -0.560650000      3.842331000     -1.783083000
O       -0.864715000      1.940652000     -2.416461000
H       -1.461952000      1.208653000     -2.191064000
C        5.140959000     -0.253018000      1.083735000
C        4.035720000     -1.088075000      1.177339000
C        5.510621000      0.281727000     -0.146403000
C        3.287561000     -1.409371000      0.046010000
H        3.744481000     -1.491511000      2.142523000
C        4.775305000     -0.038462000     -1.280582000
H        6.369246000      0.939675000     -0.219275000
C        3.674659000     -0.884458000     -1.185748000
C        2.087500000     -2.315060000      0.164248000
H        5.063298000      0.362951000     -2.246078000
H        3.125324000     -1.158132000     -2.080631000
H        2.414460000     -3.362670000      0.121191000
H        1.612121000     -2.158509000      1.140157000
O        1.178280000     -2.047025000     -0.884013000
H        0.297855000     -2.417442000     -0.662574000
H        5.710463000     -0.011479000      1.974541000
H        3.291095000      2.178379000      0.528295000

64
PhSO3Na.3BnOH
S        1.035633000      1.213249000     -0.449327000
O       -0.416410000      1.547001000     -0.403735000
O        1.873723000      2.410544000     -0.548688000
C        1.371166000      0.459016000      1.137699000
C        0.741198000      0.963824000      2.269855000
C        2.264598000     -0.599075000      1.224780000
C        1.000945000      0.388238000      3.505594000
H        0.046408000      1.789957000      2.179775000
C        2.515821000     -1.171650000      2.466488000
H        2.751789000     -0.974472000      0.332961000
C        1.885550000     -0.681893000      3.603933000
H        0.512658000      0.775194000      4.392740000
H        3.213423000     -1.997925000      2.538182000
H        2.084267000     -1.132325000      4.569988000
O        1.314286000      0.184923000     -1.469696000
Na      -2.072444000      0.424829000     -1.455791000
C       -1.115750000     -2.057903000      1.228354000
C       -0.581688000     -2.197831000     -0.046508000
C       -1.414748000     -2.303985000     -1.159494000
C       -2.799357000     -2.294016000     -0.970007000
C       -3.337585000     -2.150366000      0.304754000
C       -2.494646000     -2.023943000      1.404360000
H       -0.449454000     -1.957356000      2.078446000
H        0.493005000     -2.192700000     -0.186485000
H       -3.460668000     -2.383544000     -1.827894000
H       -2.915699000     -1.898944000      2.395573000
C       -0.833512000     -2.223789000     -2.550234000
H        0.143740000     -2.713430000     -2.592521000
H       -1.491077000     -2.710742000     -3.273279000
O       -0.718343000     -0.856274000     -2.950955000
H        0.098839000     -0.497356000     -2.551037000
C        4.671951000     -1.437931000     -1.582587000
C        4.680060000     -0.054773000     -1.429040000
C        5.183295000     -2.257859000     -0.584640000
C        5.192001000      0.523703000     -0.273942000
H        4.270266000      0.586580000     -2.198726000
C        5.707692000     -1.684036000      0.571515000
H        5.178481000     -3.335805000     -0.705654000
C        5.707709000     -0.304792000      0.724142000
C        5.183597000      2.028763000     -0.079618000
H        6.112785000     -2.315314000      1.355643000
H        6.104669000      0.137420000      1.633966000
H        4.708144000      2.248288000      0.887846000
H        6.220177000      2.376547000     -0.007977000
O        4.579866000      2.743255000     -1.119914000
H        3.620663000      2.650064000     -1.017130000
C       -6.156471000      0.093369000     -0.941483000
C       -5.111523000      1.010511000     -0.855760000
C       -6.690525000     -0.466993000      0.210331000
C       -4.582997000      1.365136000      0.382773000
H       -4.723457000      1.474315000     -1.756270000
C       -6.170615000     -0.110969000      1.452162000
H       -7.507482000     -1.176688000      0.145104000
C       -5.121794000      0.792660000      1.535668000
C       -3.459492000      2.365902000      0.507559000
H       -6.581589000     -0.545283000      2.356793000
H       -4.713604000      1.058672000      2.506104000
H       -3.856764000      3.309631000      0.901202000
H       -2.723052000      1.989731000      1.227585000
O       -2.844939000      2.587619000     -0.752747000
H       -1.907304000      2.764490000     -0.595568000
H       -4.412642000     -2.124230000      0.437484000
H       -6.561935000     -0.169101000     -1.912442000
H        4.257397000     -1.873226000     -2.485515000

80
PhSO3Na.4BnOH
S       -1.019764000     -0.220694000     -1.393136000
O       -0.942253000     -1.639299000     -1.830523000
O       -1.968470000      0.584795000     -2.148227000
C       -1.532507000     -0.294098000      0.319173000
C       -2.294794000     -1.371115000      0.756913000
C       -1.181190000      0.737961000      1.180076000
C       -2.710232000     -1.411512000      2.081045000
H       -2.569939000     -2.161693000      0.070780000
C       -1.602079000      0.686926000      2.502913000
H       -0.580746000      1.568007000      0.826569000
C       -2.364350000     -0.384759000      2.953254000
H       -3.313004000     -2.243562000      2.424383000
H       -1.330440000      1.489142000      3.179023000
H       -2.692584000     -0.420127000      3.986092000
O        0.342407000      0.387217000     -1.342381000
Na       2.153470000     -0.343152000     -0.202190000
C        6.424884000     -1.196083000     -0.132443000
C        5.922083000      0.096394000     -0.022744000
C        4.948905000      0.555517000     -0.906235000
C        4.478191000     -0.308319000     -1.899658000
C        4.963572000     -1.605674000     -1.999314000
C        5.942755000     -2.050441000     -1.115910000
H        7.188976000     -1.538114000      0.557034000
H        6.289753000      0.757705000      0.755532000
H        3.725461000      0.040585000     -2.602475000
H        6.330999000     -3.059357000     -1.199337000
C        4.343232000      1.927937000     -0.755000000
H        4.968735000      2.544477000     -0.101528000
H        4.282990000      2.419663000     -1.730938000
O        3.035358000      1.815920000     -0.196374000
H        2.419227000      2.334517000     -0.752280000
C        1.694698000     -0.922660000      3.249879000
C        1.107522000     -1.765238000      2.311288000
C        3.078648000     -0.849977000      3.351287000
C        1.896569000     -2.545118000      1.465763000
H        0.027206000     -1.805625000      2.223564000
C        3.874699000     -1.631931000      2.519476000
H        3.536958000     -0.185601000      4.074981000
C        3.287623000     -2.474940000      1.583475000
C        1.277694000     -3.306985000      0.320351000
H        4.954484000     -1.579471000      2.594966000
H        3.912029000     -3.066821000      0.921675000
H        1.759183000     -4.282636000      0.199890000
H        0.212387000     -3.469448000      0.506487000
O        1.467150000     -2.544443000     -0.872223000
H        0.606943000     -2.391846000     -1.303758000
C       -5.450009000      0.400539000      0.271519000
C       -4.913917000     -0.087732000     -0.916255000
C       -6.045711000     -0.467536000      1.176027000
C       -4.966738000     -1.446464000     -1.213417000
H       -4.411251000      0.585200000     -1.601725000
C       -6.103020000     -1.828932000      0.887888000
H       -6.460658000     -0.088751000      2.103890000
C       -5.566181000     -2.312488000     -0.297073000
C       -4.357694000     -1.997443000     -2.486027000
H       -6.568002000     -2.513264000      1.590002000
H       -5.598958000     -3.375439000     -0.514890000
H       -5.145723000     -2.466891000     -3.084857000
H       -3.940085000     -1.173596000     -3.074482000
O       -3.382423000     -2.996384000     -2.242729000
H       -2.522491000     -2.558198000     -2.164111000
C       -2.336711000      4.029029000      0.702425000
C       -1.700034000      3.898973000     -0.527384000
C       -1.591050000      4.253423000      1.851987000
C       -0.314852000      4.001259000     -0.623196000
H       -2.283500000      3.702412000     -1.420381000
C       -0.203972000      4.340713000      1.769510000
H       -2.086782000      4.355141000      2.811096000
C        0.427647000      4.217724000      0.539378000
C        0.382375000      3.872058000     -1.957167000
H        0.383916000      4.514044000      2.664398000
H        1.508980000      4.292670000      0.479169000
H       -0.360620000      3.761395000     -2.753977000
H        0.960092000      4.776341000     -2.165475000
O        1.307397000      2.794068000     -2.003908000
H        0.809965000      1.957140000     -1.926165000
H        1.066281000     -0.316565000      3.892322000
H        4.581205000     -2.267149000     -2.767903000
H       -3.415563000      3.942289000      0.762890000
H       -5.387037000      1.460177000      0.493891000

49
Mn1.triplet
C        2.843052000      0.755568000      1.164748000
C        0.657974000      1.146632000      2.003668000
C        1.255297000      1.843186000      3.109215000
C        2.606086000      1.985274000      3.189322000
C        3.445251000      1.452067000      2.185310000
C        3.589748000      0.159919000      0.031423000
C        3.417156000     -0.980900000     -1.980757000
C        4.783803000     -0.951500000     -2.178936000
C        5.576136000     -0.344783000     -1.212553000
C        4.975610000      0.213372000     -0.098435000
H        0.603044000      2.263360000      3.865501000
H        3.045694000      2.521119000      4.023911000
H        4.514922000      1.596426000      2.229126000
H        2.755664000     -1.448856000     -2.699064000
H        5.211873000     -1.396654000     -3.067480000
H        6.652934000     -0.304973000     -1.328109000
H        5.577846000      0.688139000      0.663810000
N        1.508472000      0.567394000      1.087188000
N        2.828923000     -0.441548000     -0.905853000
Mn       0.807983000     -0.627421000     -0.395121000
C       -0.715068000      1.051980000      1.819653000
H       -1.388885000      1.531253000      2.519436000
P       -1.250392000      0.276583000      0.337053000
C       -2.060797000      1.525557000     -0.744833000
C       -2.838678000      1.118860000     -1.831324000
C       -1.837212000      2.884778000     -0.538095000
C       -3.387721000      2.059392000     -2.691555000
H       -3.019332000      0.062933000     -2.005856000
C       -2.389255000      3.826093000     -1.400736000
H       -1.228921000      3.201573000      0.303193000
C       -3.164309000      3.416294000     -2.477917000
H       -3.991671000      1.732980000     -3.531131000
H       -2.212480000      4.882316000     -1.228603000
H       -3.592567000      4.150288000     -3.151682000
C       -2.649130000     -0.845954000      0.717451000
C       -3.659860000     -0.431437000      1.588168000
C       -2.729440000     -2.111531000      0.139900000
C       -4.724164000     -1.270966000      1.881303000
H       -3.614298000      0.553451000      2.040773000
C       -3.799933000     -2.952196000      0.430450000
H       -1.956934000     -2.444724000     -0.544047000
C       -4.795768000     -2.534632000      1.302307000
H       -5.500122000     -0.940047000      2.562704000
H       -3.851698000     -3.934290000     -0.026173000
H       -5.627365000     -3.191390000      1.532775000
C        0.160144000     -1.350833000     -1.919719000
O       -0.277927000     -1.796720000     -2.892532000
C        0.793181000     -2.431402000      0.445758000
O        0.740954000     -3.486288000      0.866395000

65
Mn2.triplet
C        2.654433000     -0.670158000      1.221482000
C        0.536768000     -0.092611000      2.171654000
C        1.172347000      0.254033000      3.391520000
C        2.556038000      0.153620000      3.486991000
C        3.309544000     -0.299271000      2.419726000
C        3.266683000     -1.224593000      0.076884000
C        2.912840000     -2.110000000     -2.079250000
C        4.245923000     -2.346553000     -2.272808000
C        5.148593000     -2.002734000     -1.227077000
C        4.662473000     -1.458246000     -0.078002000
H        0.570561000      0.599571000      4.222275000
H        3.051386000      0.426510000      4.413049000
H        4.382739000     -0.400589000      2.511034000
H        2.195678000     -2.361286000     -2.852792000
H        4.591696000     -2.784253000     -3.199828000
H        6.212251000     -2.177094000     -1.343946000
H        5.335931000     -1.195839000      0.728721000
N        1.289806000     -0.529925000      1.119235000
N        2.396217000     -1.556880000     -0.961065000
Mn       0.462266000     -1.178249000     -0.566926000
C       -0.850584000      0.008803000      1.985172000
H       -1.493774000      0.275073000      2.816107000
P       -1.473859000     -0.328589000      0.379066000
C       -2.126170000      1.211410000     -0.391137000
C       -2.384577000      1.248575000     -1.765612000
C       -2.293111000      2.371546000      0.362225000
C       -2.829150000      2.420445000     -2.368231000
H       -2.241556000      0.357597000     -2.370829000
C       -2.744121000      3.538795000     -0.239956000
H       -2.051353000      2.363281000      1.419482000
C       -3.014900000      3.565641000     -1.603142000
H       -3.027285000      2.436957000     -3.434140000
H       -2.870606000      4.435647000      0.355498000
H       -3.360285000      4.480677000     -2.071050000
C       -2.967401000     -1.378354000      0.584336000
C       -2.962380000     -2.323253000      1.612905000
C       -4.062521000     -1.326296000     -0.279346000
C       -4.027066000     -3.200602000      1.771387000
H       -2.121689000     -2.366789000      2.297544000
C       -5.125067000     -2.207618000     -0.120949000
H       -4.101514000     -0.591003000     -1.074167000
C       -5.109585000     -3.147790000      0.902030000
H       -4.008258000     -3.927931000      2.575244000
H       -5.968877000     -2.156068000     -0.800097000
H       -5.938843000     -3.835992000      1.022085000
C       -0.240192000     -1.776773000     -2.152882000
O       -0.704046000     -2.165852000     -3.122304000
C        0.141837000     -2.821392000      0.181793000
O       -0.007526000     -3.845211000      0.656083000
O        0.779153000      0.772099000     -1.509361000
C        1.867963000      1.690699000     -1.293071000
H        2.650662000      1.123498000     -0.793918000
H        2.239198000      2.008707000     -2.271936000
C        1.437267000      2.875839000     -0.474882000
C        1.612678000      2.893297000      0.907145000
C        0.813154000      3.958936000     -1.093353000
C        1.163720000      3.970329000      1.659556000
H        2.105903000      2.060790000      1.394633000
C        0.366211000      5.039283000     -0.343149000
H        0.676998000      3.957009000     -2.171270000
C        0.539280000      5.044947000      1.035879000
H        1.306371000      3.968726000      2.734471000
H       -0.116389000      5.876477000     -0.835128000
H        0.192702000      5.888273000      1.623235000
H       -0.028773000      1.282741000     -1.636663000

65
Mn3.triplet
C        2.681930000     -0.208695000      1.129840000
C        0.559391000      0.438574000      1.936047000
C        1.058839000      0.705298000      3.193666000
C        2.440102000      0.507774000      3.419614000
C        3.243260000      0.069193000      2.405526000
C        3.401386000     -0.652050000     -0.005967000
C        3.261952000     -1.310317000     -2.261919000
C        4.623210000     -1.448214000     -2.377462000
C        5.414697000     -1.180996000     -1.234193000
C        4.815310000     -0.792144000     -0.071542000
H        0.407626000      1.093051000      3.966044000
H        2.863425000      0.709283000      4.397457000
H        4.301023000     -0.085950000      2.574981000
H        2.610687000     -1.505540000     -3.107097000
H        5.063837000     -1.752607000     -3.317139000
H        6.493357000     -1.280681000     -1.282993000
H        5.414448000     -0.571307000      0.802926000
N        1.326186000     -0.029413000      0.936202000
N        2.645154000     -0.932822000     -1.131716000
Mn       0.642920000     -0.684915000     -0.883067000
C       -0.873001000      0.737845000      1.579692000
H       -1.544731000      0.673773000      2.437760000
P       -1.403111000     -0.331822000      0.183676000
C       -2.781367000      0.538867000     -0.624058000
C       -2.542426000      1.194253000     -1.831981000
C       -4.050221000      0.586750000     -0.042461000
C       -3.573571000      1.887956000     -2.455431000
H       -1.541231000      1.181796000     -2.252712000
C       -5.073091000      1.284815000     -0.668668000
H       -4.242391000      0.071648000      0.893048000
C       -4.835526000      1.933180000     -1.876746000
H       -3.387405000      2.394092000     -3.396053000
H       -6.057068000      1.321356000     -0.215067000
H       -5.638460000      2.472822000     -2.366820000
C       -2.151833000     -1.818242000      0.931613000
C       -1.877037000     -2.196852000      2.245133000
C       -2.915585000     -2.662052000      0.119915000
C       -2.374673000     -3.395636000      2.744774000
H       -1.266249000     -1.569545000      2.884972000
C       -3.414339000     -3.854000000      0.624157000
H       -3.125243000     -2.383524000     -0.908259000
C       -3.145240000     -4.222216000      1.938685000
H       -2.157319000     -3.680322000      3.767936000
H       -4.012413000     -4.497932000     -0.010537000
H       -3.534206000     -5.154789000      2.331534000
C       -0.081466000     -1.274721000     -2.469630000
O       -0.577032000     -1.615533000     -3.438499000
C        0.734190000     -2.516239000     -0.261699000
O        0.861906000     -3.591418000      0.065602000
O        0.614885000      1.049788000     -1.657518000
C        1.495883000      2.073827000     -1.315168000
H        2.444699000      1.692053000     -0.912006000
H        1.751569000      2.631618000     -2.230722000
C        0.903586000      3.047964000     -0.316694000
C        1.527939000      3.311397000      0.898667000
C       -0.315469000      3.672791000     -0.589497000
C        0.945628000      4.165790000      1.830134000
H        2.465911000      2.816894000      1.133453000
C       -0.903105000      4.524131000      0.336210000
H       -0.811344000      3.472873000     -1.532979000
C       -0.274082000      4.770586000      1.554576000
H        1.440532000      4.344934000      2.778725000
H       -1.854503000      4.994423000      0.110910000
H       -0.732795000      5.432106000      2.281618000
H       -0.927172000      1.760924000      1.193681000

65
Mn4.triplet
C        1.380218000      0.556402000      2.174311000
C       -0.909313000      0.947594000      2.368229000
C       -0.698787000      1.984133000      3.252259000
C        0.610425000      2.281485000      3.633766000
C        1.655098000      1.561535000      3.106469000
C        2.408169000     -0.323256000      1.587245000
C        2.810863000     -2.108444000      0.167567000
C        4.156597000     -2.112826000      0.462621000
C        4.631972000     -1.182361000      1.381592000
C        3.753719000     -0.284292000      1.950358000
H       -1.539270000      2.547758000      3.635958000
H        0.802518000      3.084883000      4.335517000
H        2.676302000      1.803724000      3.361536000
H        2.393100000     -2.812537000     -0.540706000
H        4.814980000     -2.819828000     -0.023735000
H        5.684076000     -1.153138000      1.639406000
H        4.107704000      0.455405000      2.654290000
N        0.115137000      0.230502000      1.859757000
N        1.945161000     -1.248661000      0.725754000
Mn      -0.106895000     -1.164814000      0.377869000
C       -2.274757000      0.553562000      1.884600000
H       -3.001060000      1.348825000      2.056795000
P       -2.123283000      0.095311000      0.092097000
C       -2.133009000      1.716992000     -0.752539000
C       -3.187397000      2.118482000     -1.574521000
C       -1.041309000      2.570254000     -0.557290000
C       -3.159367000      3.366904000     -2.184272000
H       -4.030257000      1.459481000     -1.748552000
C       -1.029080000      3.819192000     -1.165016000
H       -0.168347000      2.278833000      0.029230000
C       -2.084236000      4.221649000     -1.975197000
H       -3.979666000      3.668357000     -2.826220000
H       -0.173566000      4.467534000     -1.011638000
H       -2.062610000      5.194467000     -2.453947000
C       -3.721170000     -0.686724000     -0.301252000
C       -4.920533000     -0.238240000      0.259544000
C       -3.743043000     -1.760955000     -1.190641000
C       -6.118992000     -0.858274000     -0.064247000
H       -4.924583000      0.601646000      0.945694000
C       -4.945885000     -2.375244000     -1.519538000
H       -2.819610000     -2.118948000     -1.630779000
C       -6.132753000     -1.926422000     -0.955367000
H       -7.044007000     -0.505144000      0.377172000
H       -4.951761000     -3.206657000     -2.214923000
H       -7.070314000     -2.409095000     -1.207432000
C       -0.142913000     -2.135132000     -1.151445000
O       -0.163735000     -2.744053000     -2.130377000
C       -0.871874000     -2.746869000      1.310052000
O       -1.324698000     -3.704360000      1.723434000
C        1.869613000      1.304228000     -0.989402000
O        1.989889000      1.866851000      0.224836000
C        3.155687000      0.733503000     -1.583991000
C        3.132415000     -0.235138000     -2.587240000
C        4.387240000      1.177753000     -1.115095000
C        4.313045000     -0.750970000     -3.108616000
H        2.174643000     -0.599146000     -2.952383000
C        5.572623000      0.669370000     -1.634783000
H        4.379974000      1.913835000     -0.318876000
C        5.540751000     -0.299888000     -2.631987000
H        4.277353000     -1.509580000     -3.884180000
H        6.526053000      1.028082000     -1.258565000
H        6.463924000     -0.701961000     -3.036326000
H        1.457179000      2.000987000     -1.758381000
H        1.125335000      0.452419000     -1.023310000
H       -2.614276000     -0.347934000      2.407419000

51
Mn5.triplet
C       -2.803517000      1.151082000     -0.876155000
C       -0.629247000      1.634257000     -1.644833000
C       -1.062165000      2.733353000     -2.358482000
C       -2.439363000      3.046489000     -2.322501000
C       -3.299424000      2.267178000     -1.601787000
C       -3.581463000      0.266787000     -0.089770000
C       -3.575144000     -1.633735000      1.297173000
C       -4.940181000     -1.621835000      1.440721000
C       -5.662687000     -0.589295000      0.794015000
C       -4.994665000      0.336788000      0.046896000
H       -0.362210000      3.324568000     -2.934207000
H       -2.813529000      3.905585000     -2.868330000
H       -4.354637000      2.506098000     -1.571851000
H       -2.980014000     -2.396686000      1.786838000
H       -5.433104000     -2.375918000      2.039216000
H       -6.741144000     -0.532320000      0.892362000
H       -5.540907000      1.126990000     -0.452295000
N       -1.455003000      0.872605000     -0.914420000
N       -2.887690000     -0.737986000      0.569519000
Mn      -0.877198000     -0.591740000      0.394378000
C        0.800709000      1.163983000     -1.706102000
H        0.882602000      0.461007000     -2.542800000
P        1.210829000      0.201606000     -0.186031000
C        2.157114000      1.343057000      0.893162000
C        1.788629000      1.555276000      2.218647000
C        3.295896000      1.978717000      0.389792000
C        2.545146000      2.396130000      3.029025000
H        0.906984000      1.068291000      2.617202000
C        4.043642000      2.822357000      1.196437000
H        3.610822000      1.807693000     -0.634510000
C        3.668590000      3.031684000      2.520165000
H        2.250514000      2.553156000      4.060380000
H        4.923523000      3.311925000      0.794611000
H        4.256377000      3.687275000      3.152921000
C        2.516649000     -0.970160000     -0.717501000
C        3.243308000     -0.828860000     -1.900060000
C        2.796263000     -2.047774000      0.126200000
C        4.227283000     -1.752062000     -2.234177000
H        3.050878000     -0.000866000     -2.572986000
C        3.784930000     -2.963770000     -0.205105000
H        2.240117000     -2.171853000      1.049720000
C        4.499920000     -2.819293000     -1.388476000
H        4.780267000     -1.634672000     -3.159306000
H        3.992540000     -3.794234000      0.459945000
H        5.266537000     -3.539110000     -1.651746000
C       -0.485439000     -1.568989000      1.849846000
O       -0.235854000     -2.108264000      2.832126000
H       -0.681915000      0.512513000      1.469831000
C       -0.641120000     -2.038978000     -0.885958000
O       -0.527009000     -2.933450000     -1.573185000
H        1.493598000      1.987023000     -1.888243000

65
TSMn2-3.triplet
C        1.078096000     -2.479182000      1.282166000
C        0.056146000     -0.485074000      2.031612000
C        0.352242000     -0.814417000      3.352736000
C        0.994211000     -2.020974000      3.624446000
C        1.382230000     -2.857554000      2.594070000
C        1.550391000     -3.125385000      0.081610000
C        1.947191000     -2.870181000     -2.214214000
C        2.475007000     -4.126536000     -2.313808000
C        2.502789000     -4.949939000     -1.163621000
C        2.031933000     -4.442113000      0.021381000
H        0.100050000     -0.121928000      4.145851000
H        1.227915000     -2.284973000      4.650135000
H        1.951756000     -3.756682000      2.790426000
H        1.888051000     -2.222048000     -3.081504000
H        2.860025000     -4.475268000     -3.263601000
H        2.880049000     -5.963826000     -1.220479000
H        2.019314000     -5.051947000      0.917080000
N        0.356346000     -1.359565000      1.038457000
N        1.486596000     -2.335585000     -1.052693000
Mn       0.066099000     -0.860840000     -0.903537000
C       -0.447028000      0.807268000      1.572037000
H       -0.732303000      1.520384000      2.342182000
P       -1.529365000      0.627212000      0.156277000
C       -1.860312000      2.321374000     -0.440098000
C       -3.044911000      2.998720000     -0.148651000
C       -0.873853000      2.959872000     -1.197391000
C       -3.239578000      4.295682000     -0.609730000
H       -3.820355000      2.515770000      0.435441000
C       -1.069750000      4.258296000     -1.647708000
H        0.054446000      2.441654000     -1.414426000
C       -2.253990000      4.927195000     -1.358152000
H       -4.164690000      4.812907000     -0.380429000
H       -0.295883000      4.745446000     -2.230407000
H       -2.408854000      5.938628000     -1.717294000
C       -3.162889000     -0.042394000      0.622126000
C       -3.457278000     -0.369683000      1.944009000
C       -4.114813000     -0.283374000     -0.372594000
C       -4.690503000     -0.924737000      2.268858000
H       -2.720578000     -0.194078000      2.720293000
C       -5.347100000     -0.829906000     -0.045117000
H       -3.892154000     -0.037771000     -1.406877000
C       -5.635862000     -1.152658000      1.277611000
H       -4.910699000     -1.176866000      3.300181000
H       -6.081572000     -1.009953000     -0.822010000
H       -6.596239000     -1.587078000      1.531802000
C        0.019692000     -0.258135000     -2.633604000
O       -0.001624000      0.153462000     -3.698917000
C       -1.284141000     -2.105176000     -1.355676000
O       -2.096551000     -2.839040000     -1.653775000
O        1.305239000      0.798179000     -0.319472000
C        2.662549000      0.570182000     -0.065009000
H        2.791692000     -0.161463000      0.748044000
H        3.120126000      0.122128000     -0.955972000
C        3.418842000      1.830016000      0.298517000
C        4.797459000      1.761004000      0.506825000
C        2.779065000      3.055990000      0.446385000
C        5.520803000      2.892486000      0.854919000
H        5.306361000      0.807513000      0.394396000
C        3.502826000      4.192421000      0.797266000
H        1.708892000      3.120350000      0.288394000
C        4.873781000      4.116264000      1.002131000
H        6.591648000      2.820650000      1.012847000
H        2.989186000      5.141216000      0.910993000
H        5.436366000      5.002421000      1.274902000
H        0.648877000      1.036783000      0.671270000

65
TSMn3-4.triplet
C        1.359760000     -0.046768000      2.095742000
C       -0.869563000      0.533126000      2.445700000
C       -0.521543000      1.417086000      3.450019000
C        0.820416000      1.539486000      3.794392000
C        1.770963000      0.800105000      3.121738000
C        2.279581000     -0.884393000      1.299970000
C        2.464856000     -2.387551000     -0.452005000
C        3.818935000     -2.550344000     -0.244585000
C        4.411331000     -1.855970000      0.803664000
C        3.635553000     -1.025223000      1.587427000
H       -1.285466000      2.004605000      3.942576000
H        1.120711000      2.228480000      4.575175000
H        2.820368000      0.918932000      3.349296000
H        1.956137000     -2.907640000     -1.254186000
H        4.393351000     -3.198807000     -0.892249000
H        5.472329000     -1.954500000      0.998662000
H        4.083413000     -0.471762000      2.400514000
N        0.058419000     -0.198200000      1.801996000
N        1.704685000     -1.584985000      0.304272000
Mn      -0.335677000     -1.273776000      0.103722000
C       -2.283513000      0.353393000      1.971588000
H       -2.919274000      1.176388000      2.300662000
P       -2.230202000      0.179467000      0.122724000
C       -2.138776000      1.900494000     -0.480332000
C       -3.252812000      2.565410000     -0.997543000
C       -0.907179000      2.556075000     -0.388031000
C       -3.139929000      3.885752000     -1.414466000
H       -4.206240000      2.056939000     -1.087689000
C       -0.814053000      3.881665000     -0.798415000
H        0.006992000      2.058992000     -0.026969000
C       -1.921416000      4.547019000     -1.310149000
H       -4.005410000      4.394859000     -1.824001000
H        0.143702000      4.385099000     -0.724546000
H       -1.834243000      5.577565000     -1.637454000
C       -3.885822000     -0.428416000     -0.334634000
C       -5.023384000     -0.160264000      0.430305000
C       -4.011072000     -1.175307000     -1.507087000
C       -6.264661000     -0.635872000      0.027249000
H       -4.948465000      0.424670000      1.340309000
C       -5.254888000     -1.641403000     -1.912792000
H       -3.134797000     -1.392439000     -2.107053000
C       -6.381646000     -1.373800000     -1.145151000
H       -7.142776000     -0.425252000      0.627168000
H       -5.340919000     -2.216948000     -2.827184000
H       -7.351561000     -1.743109000     -1.458900000
C       -0.508575000     -1.922873000     -1.578980000
O       -0.610252000     -2.329387000     -2.652481000
C       -1.239793000     -2.916951000      0.749047000
O       -1.790261000     -3.879114000      1.001906000
C        2.173799000      1.180542000     -1.095314000
O        1.838098000      1.453822000      0.185686000
C        3.669720000      0.961604000     -1.319960000
C        4.157131000      0.224534000     -2.397517000
C        4.581127000      1.482535000     -0.405366000
C        5.521546000      0.006414000     -2.556779000
H        3.454648000     -0.196927000     -3.113027000
C        5.945880000      1.272644000     -0.559040000
H        4.176146000      2.029550000      0.439093000
C        6.423088000      0.527915000     -1.634269000
H        5.882948000     -0.576338000     -3.398434000
H        6.643605000      1.685179000      0.163785000
H        7.487919000      0.357638000     -1.754801000
H        1.865724000      1.986166000     -1.806784000
H        1.668167000      0.271034000     -1.512220000
H       -2.694843000     -0.584237000      2.363021000

65
TSMn4-5.triplet
C       -1.589079000      0.716393000     -2.253949000
C        0.690713000      1.097127000     -2.305125000
C        0.530302000      2.177360000     -3.162559000
C       -0.747848000      2.520870000     -3.572838000
C       -1.822352000      1.774320000     -3.126785000
C       -2.682453000     -0.144302000     -1.728656000
C       -3.225461000     -1.888803000     -0.328309000
C       -4.563623000     -1.832845000     -0.678575000
C       -4.957632000     -0.882629000     -1.608360000
C       -4.008372000     -0.025327000     -2.139399000
H        1.396958000      2.732446000     -3.499241000
H       -0.904422000      3.362783000     -4.236990000
H       -2.826455000      2.031098000     -3.433552000
H       -2.867155000     -2.613289000      0.394995000
H       -5.272188000     -2.516211000     -0.228966000
H       -5.994351000     -0.803455000     -1.914176000
H       -4.302550000      0.721415000     -2.863769000
N       -0.355096000      0.400127000     -1.845903000
N       -2.309042000     -1.071352000     -0.842144000
Mn      -0.163977000     -1.050199000     -0.109130000
C        2.059904000      0.635977000     -1.884116000
H        2.803154000      1.415448000     -2.058658000
P        2.072309000      0.041615000     -0.129514000
C        2.429502000      1.572467000      0.813608000
C        3.523053000      1.696723000      1.672022000
C        1.523626000      2.632996000      0.704617000
C        3.719725000      2.870005000      2.392359000
H        4.228310000      0.880846000      1.782229000
C        1.729927000      3.804021000      1.421207000
H        0.625426000      2.546849000      0.098112000
C        2.828871000      3.927763000      2.264156000
H        4.572569000      2.952842000      3.057192000
H        1.013857000      4.613233000      1.330040000
H        2.984558000      4.842369000      2.825681000
C        3.636344000     -0.903879000     -0.057077000
C        4.831902000     -0.419428000     -0.596354000
C        3.625104000     -2.157360000      0.552583000
C        5.990706000     -1.179510000     -0.530060000
H        4.861879000      0.559943000     -1.062342000
C        4.788704000     -2.916017000      0.625485000
H        2.700210000     -2.545061000      0.965501000
C        5.969999000     -2.428937000      0.083193000
H        6.912002000     -0.796511000     -0.954516000
H        4.767088000     -3.889471000      1.101873000
H        6.876822000     -3.021297000      0.135056000
C       -0.250365000     -2.231656000      1.369057000
O       -0.218222000     -2.999638000      2.219197000
C        0.407096000     -2.532074000     -1.001737000
O        0.765050000     -3.500807000     -1.521985000
C       -1.517508000      1.540775000      1.197797000
O       -1.645437000      2.320355000      0.240960000
C       -2.717434000      0.823016000      1.771168000
C       -2.585603000     -0.088420000      2.816563000
C       -3.981310000      1.110385000      1.271552000
C       -3.703543000     -0.716563000      3.346073000
H       -1.595659000     -0.312951000      3.203228000
C       -5.105021000      0.488140000      1.803925000
H       -4.062055000      1.828770000      0.463928000
C       -4.969002000     -0.429612000      2.838253000
H       -3.591865000     -1.431532000      4.154224000
H       -6.088714000      0.717437000      1.407544000
H       -5.844392000     -0.917148000      3.253883000
H       -0.722527000      1.710542000      1.949922000
H       -0.704809000      0.271509000      0.780809000
H        2.333693000     -0.236410000     -2.488394000

80
TSMn5-6¦Á_2
C        0.742507000     -1.172451000      2.473069000
C       -1.076966000      0.275298000      2.423525000
C       -0.690614000      0.841931000      3.630592000
C        0.439914000      0.365871000      4.271629000
C        1.169790000     -0.656205000      3.688534000
C        1.444747000     -2.236350000      1.731559000
C        1.427444000     -3.550349000     -0.165651000
C        2.602299000     -4.179736000      0.201612000
C        3.222326000     -3.803245000      1.385492000
C        2.635775000     -2.817390000      2.159182000
H       -1.270385000      1.653625000      4.050829000
H        0.758266000      0.797501000      5.212685000
H        2.060584000     -1.036252000      4.169759000
H        0.927126000     -3.799721000     -1.090332000
H        3.021053000     -4.943271000     -0.441125000
H        4.147349000     -4.270440000      1.701805000
H        3.098048000     -2.502456000      3.084973000
N       -0.367156000     -0.715314000      1.861070000
N        0.851352000     -2.596955000      0.575883000
Mn      -0.836413000     -1.568882000      0.066158000
C       -2.333448000      0.713392000      1.724552000
H       -3.187441000      0.279071000      2.254710000
P       -2.383061000      0.055331000     -0.012907000
C       -2.175750000      1.522610000     -1.098497000
C       -1.487574000      1.356441000     -2.297152000
C       -2.734924000      2.768785000     -0.806170000
C       -1.350988000      2.414734000     -3.187751000
H       -1.031673000      0.402795000     -2.531830000
C       -2.596972000      3.827475000     -1.692641000
H       -3.282788000      2.925740000      0.116825000
C       -1.903159000      3.651795000     -2.886407000
H       -0.794267000      2.267144000     -4.105264000
H       -3.033244000      4.791156000     -1.453443000
H       -1.793948000      4.479741000     -3.578204000
C       -4.169991000     -0.295816000     -0.266668000
C       -5.178752000      0.498958000      0.282719000
C       -4.525207000     -1.374778000     -1.074612000
C       -6.514345000      0.215771000      0.033184000
H       -4.927873000      1.349487000      0.907912000
C       -5.862691000     -1.654195000     -1.330792000
H       -3.753961000     -2.002339000     -1.506167000
C       -6.858556000     -0.861917000     -0.775746000
H       -7.288008000      0.839148000      0.467726000
H       -6.123734000     -2.496282000     -1.961760000
H       -7.902192000     -1.081386000     -0.971668000
C       -1.013860000     -2.151722000     -1.614879000
O       -1.146662000     -2.511723000     -2.701463000
H        0.235619000     -0.401290000     -0.589018000
C       -1.977786000     -2.786738000      0.704724000
O       -2.707525000     -3.591029000      1.094619000
H       -2.431343000      1.799020000      1.779571000
C        1.229838000      1.864821000     -0.414483000
H        0.872217000      2.394552000     -1.290159000
C        1.208041000      2.580481000      0.854600000
C        0.308182000      3.642389000      1.047155000
C        2.094049000      2.283691000      1.902377000
C        0.275454000      4.350703000      2.239059000
H       -0.376780000      3.896599000      0.244895000
C        2.068271000      3.002409000      3.088733000
H        2.834532000      1.501579000      1.767710000
C        1.153869000      4.034330000      3.271922000
H       -0.435995000      5.161318000      2.361013000
H        2.775646000      2.759445000      3.875198000
H        1.137451000      4.595649000      4.199662000
C        1.474102000      0.524894000     -0.521923000
S        2.168151000     -0.065971000     -2.072614000
O        1.732654000      0.801546000     -3.160365000
O        2.002918000     -1.508308000     -2.198392000
C        3.911137000      0.224006000     -1.763952000
C        4.445547000      1.487810000     -1.977850000
C        4.681505000     -0.821741000     -1.273144000
C        5.788292000      1.703045000     -1.699757000
H        3.817622000      2.284569000     -2.357617000
C        6.024062000     -0.594093000     -0.997373000
H        4.233238000     -1.797666000     -1.127057000
C        6.574469000      0.664775000     -1.209487000
H        6.221959000      2.682275000     -1.865448000
H        6.641531000     -1.402105000     -0.621955000
H        7.623167000      0.838301000     -0.995713000
H        1.933360000     -0.014027000      0.303417000

80
TSMn5-6¦Â_2
C       -3.454465000      0.735850000     -0.016061000
C       -2.136331000      2.326018000      1.054686000
C       -3.143383000      2.584724000      1.973209000
C       -4.336678000      1.885578000      1.879812000
C       -4.505552000      0.960612000      0.863394000
C       -3.498531000     -0.205737000     -1.151704000
C       -2.298579000     -1.144089000     -2.887791000
C       -3.368708000     -1.935876000     -3.263332000
C       -4.554666000     -1.837753000     -2.549576000
C       -4.618518000     -0.961454000     -1.480704000
H       -2.991892000      3.333736000      2.740506000
H       -5.134217000      2.066176000      2.590477000
H       -5.436566000      0.419967000      0.767175000
H       -1.355885000     -1.193142000     -3.416796000
H       -3.263038000     -2.616137000     -4.098277000
H       -5.414858000     -2.439518000     -2.817352000
H       -5.526422000     -0.876752000     -0.899292000
N       -2.285977000      1.386508000      0.107599000
N       -2.353178000     -0.290611000     -1.857589000
Mn      -0.791536000      0.847255000     -1.189405000
C       -0.853492000      3.103987000      1.004894000
H       -0.981421000      3.927878000      0.293068000
P        0.464211000      2.044950000      0.249411000
C        1.260135000      1.185294000      1.653766000
C        2.114288000      0.132734000      1.326202000
C        1.055925000      1.502210000      2.997457000
C        2.776426000     -0.573712000      2.320286000
H        2.253038000     -0.144289000      0.287479000
C        1.701099000      0.778583000      3.993862000
H        0.381620000      2.300385000      3.285230000
C        2.566147000     -0.255773000      3.656618000
H        3.441347000     -1.383530000      2.044517000
H        1.526798000      1.023440000      5.035801000
H        3.070658000     -0.816959000      4.435188000
C        1.738903000      3.276111000     -0.222565000
C        2.424959000      4.020379000      0.740940000
C        2.024027000      3.482207000     -1.570819000
C        3.367537000      4.963363000      0.358100000
H        2.234469000      3.853143000      1.796003000
C        2.971082000      4.426046000     -1.953683000
H        1.510836000      2.901673000     -2.327638000
C        3.640598000      5.168617000     -0.990951000
H        3.895646000      5.535231000      1.112971000
H        3.184372000      4.576101000     -3.005900000
H        4.380324000      5.903203000     -1.288944000
C        0.505145000      0.279456000     -2.276589000
O        1.344947000     -0.021628000     -3.007461000
H       -0.437909000     -0.556807000     -0.219036000
C       -1.120488000      2.223712000     -2.281400000
O       -1.336905000      3.083945000     -3.018578000
H       -0.600303000      3.552614000      1.965825000
C       -0.653432000     -2.051441000      0.178538000
C       -1.710955000     -1.839572000      1.210700000
C       -1.476783000     -1.066019000      2.345257000
C       -2.939682000     -2.482739000      1.075031000
C       -2.453118000     -0.930221000      3.321895000
H       -0.522080000     -0.566133000      2.453276000
C       -3.917551000     -2.352117000      2.054332000
H       -3.125324000     -3.096893000      0.199904000
C       -3.678848000     -1.573050000      3.180062000
H       -2.254221000     -0.321787000      4.197816000
H       -4.866927000     -2.864127000      1.937485000
H       -4.441112000     -1.471042000      3.944894000
C        0.484481000     -2.721106000      0.579339000
S        1.405551000     -3.650665000     -0.537722000
O        0.907913000     -3.399632000     -1.892203000
O        1.505876000     -5.031620000     -0.061984000
C        3.082462000     -3.007250000     -0.450781000
C        3.450783000     -1.945398000     -1.265882000
C        3.974554000     -3.556171000      0.463334000
C        4.726985000     -1.409871000     -1.146493000
H        2.746769000     -1.552103000     -1.987952000
C        5.250504000     -3.016794000      0.572473000
H        3.672235000     -4.403083000      1.067402000
C        5.623370000     -1.939140000     -0.224256000
H        5.019794000     -0.578511000     -1.777708000
H        5.954796000     -3.439780000      1.280047000
H        6.617391000     -1.516053000     -0.131835000
H        0.797910000     -2.814516000      1.610584000
H       -1.017867000     -2.288351000     -0.815255000

80
Mn11¦Á
C        0.091314000     -2.712350000      1.307985000
C       -1.218574000     -1.031088000      2.228097000
C       -1.028283000     -1.549013000      3.504047000
C       -0.265200000     -2.691797000      3.666470000
C        0.308567000     -3.283738000      2.553796000
C        0.685834000     -3.218607000      0.054190000
C        0.800328000     -2.956941000     -2.235906000
C        1.680436000     -4.016118000     -2.365286000
C        2.081787000     -4.690517000     -1.221287000
C        1.572309000     -4.289642000      0.001888000
H       -1.472714000     -1.047883000      4.354896000
H       -0.110254000     -3.114469000      4.651894000
H        0.916363000     -4.171787000      2.660133000
H        0.464904000     -2.403078000     -3.103314000
H        2.043315000     -4.294745000     -3.346066000
H        2.778591000     -5.518044000     -1.279641000
H        1.866137000     -4.802996000      0.907334000
N       -0.679418000     -1.621671000      1.152440000
N        0.323568000     -2.545723000     -1.055293000
Mn      -0.967537000     -0.969051000     -0.775003000
C       -1.990281000      0.241690000      2.019148000
H       -2.908011000      0.246213000      2.611093000
P       -2.317790000      0.551417000      0.216593000
C       -2.159886000      2.370479000      0.063061000
C       -1.623560000      2.912697000     -1.103153000
C       -2.575049000      3.229072000      1.084220000
C       -1.480252000      4.289084000     -1.239406000
H       -1.304467000      2.262664000     -1.908341000
C       -2.428835000      4.602243000      0.949858000
H       -3.015927000      2.826624000      1.990327000
C       -1.875787000      5.133696000     -0.211365000
H       -1.045950000      4.694758000     -2.145592000
H       -2.747830000      5.260258000      1.750566000
H       -1.753947000      6.206211000     -0.313660000
C       -4.137097000      0.325769000      0.084579000
C       -4.742267000     -0.765920000      0.710947000
C       -4.916503000      1.167169000     -0.708725000
C       -6.101153000     -1.003413000      0.558070000
H       -4.149747000     -1.447374000      1.313966000
C       -6.275865000      0.924231000     -0.866412000
H       -4.465933000      2.020220000     -1.203906000
C       -6.871719000     -0.158423000     -0.232316000
H       -6.557066000     -1.855485000      1.049778000
H       -6.870258000      1.585660000     -1.486811000
H       -7.932272000     -0.346010000     -0.357093000
C       -1.114119000     -0.344721000     -2.435340000
O       -1.214432000      0.074758000     -3.506431000
C       -2.332164000     -2.085254000     -1.082787000
O       -3.158747000     -2.838568000     -1.360060000
H       -1.364246000      1.062725000      2.377744000
C        0.839491000      0.400771000     -0.609484000
H        0.454237000      1.371388000     -0.918971000
C        1.366474000      0.534375000      0.773597000
C        1.011264000      1.638490000      1.564138000
C        2.223955000     -0.407655000      1.363842000
C        1.459674000      1.780836000      2.870604000
H        0.385522000      2.411370000      1.127935000
C        2.677512000     -0.267787000      2.666838000
H        2.561562000     -1.261700000      0.785968000
C        2.294527000      0.824854000      3.438191000
H        1.167323000      2.656668000      3.442131000
H        3.348257000     -1.014535000      3.080168000
H        2.657050000      0.938487000      4.453881000
C        1.870173000     -0.012875000     -1.631546000
S        3.157025000      1.214937000     -2.048909000
O        2.542055000      2.535483000     -2.170776000
O        3.908835000      0.666308000     -3.180333000
C        4.272093000      1.259907000     -0.646640000
C        4.138177000      2.264383000      0.300187000
C        5.227295000      0.259762000     -0.518332000
C        4.974353000      2.258530000      1.408220000
H        3.383346000      3.029034000      0.169477000
C        6.056002000      0.260827000      0.595344000
H        5.326406000     -0.498661000     -1.285993000
C        5.925660000      1.256149000      1.558030000
H        4.874493000      3.032332000      2.160093000
H        6.808730000     -0.511209000      0.707881000
H        6.572690000      1.252476000      2.428274000
H        1.438722000     -0.168266000     -2.624237000
H        2.439349000     -0.911851000     -1.384587000

80
Mn11¦Â
C        0.829351000     -1.942444000      1.922149000
C       -0.819347000     -0.408828000      2.501967000
C       -0.262515000     -0.249488000      3.765185000
C        0.879844000     -0.957211000      4.095196000
C        1.426761000     -1.830672000      3.169526000
C        1.318577000     -2.826262000      0.841098000
C        1.049600000     -3.445264000     -1.367532000
C        2.080199000     -4.366619000     -1.283114000
C        2.750747000     -4.508047000     -0.078368000
C        2.366416000     -3.726414000      0.999215000
H       -0.720287000      0.431604000      4.471545000
H        1.344627000     -0.828884000      5.064996000
H        2.316707000     -2.394014000      3.412815000
H        0.519814000     -3.278779000     -2.294678000
H        2.349648000     -4.948935000     -2.154628000
H        3.562640000     -5.218427000      0.023933000
H        2.873712000     -3.822558000      1.949672000
N       -0.253225000     -1.214404000      1.594724000
N        0.670529000     -2.692996000     -0.332771000
Mn      -0.816903000     -1.253920000     -0.380517000
C       -2.106877000      0.269515000      2.120249000
H       -2.923962000     -0.328195000      2.537204000
P       -2.339049000      0.307518000      0.270880000
C       -2.316625000      2.091926000     -0.172750000
C       -1.749169000      2.452818000     -1.392075000
C       -2.893821000      3.076905000      0.632051000
C       -1.742708000      3.784374000     -1.793509000
H       -1.270446000      1.710487000     -2.019498000
C       -2.882760000      4.405500000      0.231783000
H       -3.367935000      2.814503000      1.572193000
C       -2.304131000      4.761337000     -0.983071000
H       -1.285004000      4.050259000     -2.739420000
H       -3.329646000      5.163665000      0.865533000
H       -2.293764000      5.800171000     -1.294422000
C       -4.137617000     -0.027895000      0.072494000
C       -5.087372000      0.335267000      1.029384000
C       -4.570273000     -0.617022000     -1.115402000
C       -6.438229000      0.102059000      0.807778000
H       -4.782899000      0.807874000      1.957015000
C       -5.922314000     -0.843841000     -1.340298000
H       -3.849596000     -0.903174000     -1.872271000
C       -6.858517000     -0.488507000     -0.378254000
H       -7.164114000      0.385628000      1.561721000
H       -6.241060000     -1.305040000     -2.268105000
H       -7.913303000     -0.670514000     -0.551095000
C       -1.212998000     -1.234158000     -2.136181000
O       -1.551822000     -1.251601000     -3.235078000
H        0.002857000      1.648662000      0.700389000
C       -2.034461000     -2.537790000     -0.118712000
O       -2.770098000     -3.410237000      0.039681000
H       -2.166832000      1.259781000      2.574197000
C        0.985089000      1.431043000      0.279144000
H        1.173759000      2.291573000     -0.373342000
C        1.967079000      1.493638000      1.435269000
C        1.650430000      2.290359000      2.538948000
C        3.185887000      0.817284000      1.453513000
C        2.512273000      2.406046000      3.621283000
H        0.705654000      2.827267000      2.545666000
C        4.053914000      0.927840000      2.534308000
H        3.477706000      0.199915000      0.613091000
C        3.721402000      1.719309000      3.625868000
H        2.238220000      3.032505000      4.463833000
H        4.999249000      0.395697000      2.515535000
H        4.399847000      1.806629000      4.467568000
C        0.940598000      0.124239000     -0.533711000
S        1.542086000      0.352092000     -2.174160000
O        0.806484000      1.420186000     -2.858999000
O        1.653789000     -0.952873000     -2.834329000
C        3.240069000      0.940498000     -2.011728000
C        3.503352000      2.299861000     -1.908218000
C        4.262146000      0.003342000     -1.908327000
C        4.805835000      2.723692000     -1.671058000
H        2.699419000      3.016504000     -2.024477000
C        5.561726000      0.435287000     -1.680666000
H        4.033244000     -1.050731000     -2.015791000
C        5.831522000      1.794045000     -1.550732000
H        5.017578000      3.783011000     -1.581457000
H        6.365059000     -0.289237000     -1.606898000
H        6.846018000      2.129131000     -1.365766000
H        1.691581000     -0.560947000     -0.138857000

51
Mn12
C       -2.391745000     -1.199318000     -0.965413000
C       -0.155812000     -0.958344000     -1.555472000
C       -0.157569000     -2.201221000     -2.175797000
C       -1.320284000     -2.955721000     -2.175437000
C       -2.456463000     -2.450725000     -1.566120000
C       -3.536130000     -0.523021000     -0.326761000
C       -4.288674000      1.422112000      0.664427000
C       -5.555772000      0.900118000      0.843896000
C       -5.809874000     -0.397583000      0.422024000
C       -4.786425000     -1.114653000     -0.170338000
H        0.742780000     -2.565763000     -2.654657000
H       -1.343067000     -3.927073000     -2.654589000
H       -3.377385000     -3.017587000     -1.571819000
H       -4.049813000      2.427455000      0.986195000
H       -6.322537000      1.505007000      1.310555000
H       -6.788164000     -0.844085000      0.552924000
H       -4.957012000     -2.129225000     -0.504108000
N       -1.255685000     -0.481126000     -0.958932000
N       -3.290440000      0.735041000      0.094588000
Mn      -1.388463000      1.392085000     -0.170938000
C        1.033064000     -0.042794000     -1.540554000
H        1.112021000      0.450203000     -2.514518000
P        2.651261000     -0.911689000     -1.194420000
C        2.259323000     -1.655221000      0.441683000
C        2.374319000     -3.037697000      0.582759000
C        1.816716000     -0.896497000      1.528034000
C        2.052166000     -3.654076000      1.787857000
H        2.718745000     -3.635661000     -0.255045000
C        1.489140000     -1.510220000      2.727756000
H        1.731889000      0.181321000      1.437646000
C        1.608404000     -2.890793000      2.859223000
H        2.150206000     -4.729271000      1.888636000
H        1.134771000     -0.910561000      3.557704000
H        1.355582000     -3.369054000      3.799119000
C        3.687762000      0.530225000     -0.708849000
C        3.537155000      1.782946000     -1.307540000
C        4.718292000      0.350198000      0.218804000
C        4.385382000      2.833547000     -0.974496000
H        2.754123000      1.955488000     -2.037436000
C        5.561863000      1.400728000      0.551590000
H        4.854367000     -0.614026000      0.697602000
C        5.397714000      2.647037000     -0.043018000
H        4.247726000      3.801019000     -1.444404000
H        6.348211000      1.245839000      1.282140000
H        6.055740000      3.467504000      0.220235000
C       -1.664820000      3.128604000      0.127639000
O       -1.876999000      4.253084000      0.265020000
H       -1.627677000      1.887848000     -1.716071000
C       -0.999020000      1.059788000      1.568456000
O       -0.828465000      0.968303000      2.705444000
H        0.876478000      0.740821000     -0.789768000

80
Mn13
C        2.865780000      0.801021000     -1.881398000
C        0.572061000      0.851606000     -2.033368000
C        0.648198000      1.053731000     -3.414422000
C        1.878036000      1.086598000     -4.033691000
C        3.014730000      0.996520000     -3.244657000
C        4.029497000      0.794958000     -0.972670000
C        4.818686000      0.287137000      1.127512000
C        6.052040000      0.852983000      0.863016000
C        6.270142000      1.412057000     -0.386624000
C        5.241948000      1.389079000     -1.311717000
H       -0.266381000      1.189747000     -3.978175000
H        1.959091000      1.209759000     -5.106973000
H        3.998240000      1.056311000     -3.689808000
H        4.614724000     -0.150333000      2.095998000
H        6.815935000      0.854822000      1.629460000
H        7.219380000      1.872891000     -0.632156000
H        5.370317000      1.850278000     -2.281252000
N        1.664432000      0.645635000     -1.287374000
N        3.825166000      0.245890000      0.232261000
Mn       1.985573000     -0.676122000      0.570957000
C       -0.765230000      0.913975000     -1.362450000
H       -1.444099000      0.176134000     -1.797391000
P       -1.563283000      2.594508000     -1.616697000
C       -0.899840000      3.500374000     -0.164461000
C       -0.320465000      4.751018000     -0.378129000
C       -0.940931000      2.984567000      1.134172000
C        0.209553000      5.474964000      0.685705000
H       -0.281633000      5.160920000     -1.382252000
C       -0.417365000      3.707741000      2.194656000
H       -1.394389000      2.017679000      1.324673000
C        0.160747000      4.953786000      1.971607000
H        0.661457000      6.444438000      0.507638000
H       -0.450531000      3.289827000      3.193833000
H        0.575708000      5.514727000      2.801779000
C       -3.298873000      2.209974000     -1.127979000
C       -4.000230000      1.263726000     -1.883106000
C       -3.983050000      2.903392000     -0.130082000
C       -5.336117000      0.992329000     -1.624014000
H       -3.503499000      0.733757000     -2.690938000
C       -5.324879000      2.639205000      0.122731000
H       -3.469784000      3.649921000      0.464381000
C       -6.004390000      1.679937000     -0.615741000
H       -5.858813000      0.248565000     -2.215408000
H       -5.837418000      3.185502000      0.907018000
H       -7.049684000      1.473774000     -0.414787000
C        2.798134000     -1.850911000      1.651094000
O        3.403257000     -2.561177000      2.315195000
H        2.556791000     -1.639732000     -0.514365000
C        1.702694000      0.561669000      1.896508000
O        1.640899000      1.269050000      2.796040000
H       -0.665825000      0.708300000     -0.301136000
C        0.438999000     -1.862710000      0.003232000
S        0.676521000     -3.573475000     -0.405177000
O        1.323895000     -4.270789000      0.700134000
C        0.120512000     -1.514232000      1.333513000
C       -1.118325000     -0.806467000      1.758709000
C       -2.273367000     -0.808419000      0.972447000
C       -1.194682000     -0.232581000      3.032925000
C       -3.443643000     -0.206688000      1.417177000
H       -2.264167000     -1.303134000      0.007617000
C       -2.363976000      0.364644000      3.481883000
H       -0.323960000     -0.255054000      3.678176000
C       -3.492470000      0.392175000      2.668768000
H       -4.321050000     -0.207747000      0.780703000
H       -2.394137000      0.810795000      4.470129000
H       -4.405279000      0.865802000      3.011937000
H       -0.122959000     -1.424821000     -0.815598000
H        0.439352000     -2.225187000      2.091066000
O        1.207542000     -3.697406000     -1.757398000
C       -1.040891000     -4.105252000     -0.463244000
C       -1.715530000     -4.085447000     -1.676869000
C       -1.690700000     -4.428775000      0.721345000
C       -3.070754000     -4.393001000     -1.701000000
H       -1.179622000     -3.844136000     -2.587245000
C       -3.044923000     -4.732490000      0.686680000
H       -1.142429000     -4.441957000      1.655500000
C       -3.734374000     -4.709638000     -0.521097000
H       -3.606723000     -4.388252000     -2.643301000
H       -3.562499000     -4.982878000      1.605312000
H       -4.792957000     -4.943118000     -0.542815000

80
Mn14
C       -1.868681000     -2.196837000      0.837898000
C       -1.097807000     -0.273798000      1.848608000
C       -1.521053000     -0.735835000      3.095974000
C       -2.086326000     -1.992329000      3.199525000
C       -2.322019000     -2.716060000      2.039523000
C       -2.220672000     -2.756449000     -0.483365000
C       -1.908364000     -2.547895000     -2.756789000
C       -2.952787000     -3.414941000     -3.030521000
C       -3.634361000     -3.988935000     -1.968722000
C       -3.270355000     -3.645033000     -0.677006000
H       -1.418749000     -0.093853000      3.962479000
H       -2.391102000     -2.383804000      4.162761000
H       -2.836810000     -3.666791000      2.073249000
H       -1.343108000     -2.088002000     -3.558049000
H       -3.213130000     -3.631629000     -4.058336000
H       -4.449916000     -4.680930000     -2.141928000
H       -3.812136000     -4.042403000      0.170755000
N       -1.161716000     -1.055603000      0.763902000
N       -1.535313000     -2.235237000     -1.513901000
Mn       0.200293000     -1.229736000     -0.974686000
C       -0.726309000      1.163018000      1.647462000
H        0.006713000      1.516968000      2.377302000
P       -2.295150000      2.175753000      1.902085000
C       -3.394218000      1.282261000      0.719136000
C       -4.309494000      0.367731000      1.243777000
C       -3.280746000      1.404173000     -0.665079000
C       -5.071268000     -0.433931000      0.401514000
H       -4.416934000      0.271960000      2.319441000
C       -4.040754000      0.603650000     -1.507876000
H       -2.586082000      2.119123000     -1.089439000
C       -4.932536000     -0.321418000     -0.976685000
H       -5.774129000     -1.144982000      0.822244000
H       -3.930340000      0.701456000     -2.581985000
H       -5.521868000     -0.949294000     -1.635974000
C       -1.936247000      3.732552000      0.992662000
C       -0.810410000      3.967738000      0.202022000
C       -2.889912000      4.747606000      1.129322000
C       -0.650351000      5.190915000     -0.442456000
H       -0.045434000      3.213459000      0.063348000
C       -2.734034000      5.960733000      0.474735000
H       -3.765187000      4.583524000      1.751204000
C       -1.609204000      6.186112000     -0.312271000
H        0.230251000      5.354475000     -1.053648000
H       -3.487175000      6.733329000      0.584151000
H       -1.481076000      7.136168000     -0.819256000
C        1.027151000     -2.069478000     -2.314418000
O        1.537697000     -2.701285000     -3.127287000
H        0.561996000     -2.654510000     -0.418915000
H       -0.330595000      1.304913000      0.643914000
C        2.215092000     -0.544027000     -0.806352000
S        2.587410000      1.113963000     -1.303370000
O        1.742135000      2.049218000     -0.560992000
C        1.700317000     -0.764622000      0.472649000
C        2.182120000     -1.799859000      1.415207000
C        2.851754000     -2.958973000      1.009554000
C        1.995114000     -1.591947000      2.782024000
C        3.312466000     -3.874527000      1.940562000
H        2.991009000     -3.155414000     -0.047714000
C        2.447224000     -2.515164000      3.719178000
H        1.488612000     -0.692628000      3.117500000
C        3.108328000     -3.661127000      3.302607000
H        3.827714000     -4.767450000      1.603453000
H        2.283929000     -2.332961000      4.775992000
H        3.463933000     -4.384024000      4.028327000
H        2.981546000     -1.197625000     -1.213429000
H        1.331796000      0.124628000      0.969088000
O        2.635978000      1.188335000     -2.757630000
C        4.262775000      1.309880000     -0.694279000
C        5.322615000      1.208915000     -1.584258000
C        4.468573000      1.520970000      0.664310000
C        6.619853000      1.329968000     -1.099596000
H        5.129037000      1.050264000     -2.638176000
C        5.767581000      1.635861000      1.136780000
H        3.625470000      1.598328000      1.340393000
C        6.840729000      1.540355000      0.255754000
H        7.456643000      1.260940000     -1.784939000
H        5.942765000      1.801554000      2.193256000
H        7.854016000      1.632639000      0.630161000
C       -0.353159000      0.287271000     -1.889447000
O       -0.725165000      1.084105000     -2.621269000

80
TSMn6¦Á-1
C        0.681791000     -2.399571000      1.049126000
C       -0.742826000     -0.804307000      2.006014000
C       -0.384633000     -1.247614000      3.289932000
C        0.506344000     -2.285313000      3.422993000
C        1.081260000     -2.862247000      2.285444000
C        1.275319000     -2.821329000     -0.241500000
C        1.282141000     -2.475134000     -2.531415000
C        2.363994000     -3.321968000     -2.704266000
C        2.904027000     -3.944513000     -1.589306000
C        2.355058000     -3.689125000     -0.342692000
H       -0.790961000     -0.742809000      4.156851000
H        0.795298000     -2.631925000      4.408052000
H        1.825288000     -3.640952000      2.380797000
H        0.834205000     -1.962290000     -3.371788000
H        2.768641000     -3.479417000     -3.695385000
H        3.747779000     -4.617560000     -1.685288000
H        2.770040000     -4.149094000      0.543696000
N       -0.244242000     -1.431899000      0.918789000
N        0.742349000     -2.231174000     -1.333202000
Mn      -0.894316000     -1.019855000     -0.982168000
C       -1.481585000      0.417258000      1.733769000
H       -1.998022000      0.861585000      2.582508000
P       -2.365713000      0.345603000      0.157004000
C       -2.676236000      2.101810000     -0.250377000
C       -2.118884000      2.681555000     -1.387198000
C       -3.444843000      2.889906000      0.610792000
C       -2.309837000      4.033060000     -1.653997000
H       -1.529464000      2.087225000     -2.075376000
C       -3.638604000      4.236265000      0.342472000
H       -3.897961000      2.446488000      1.491689000
C       -3.067145000      4.810512000     -0.789695000
H       -1.859153000      4.473008000     -2.535839000
H       -4.235736000      4.840724000      1.016035000
H       -3.215115000      5.864739000     -0.995522000
C       -4.047543000     -0.308279000      0.454659000
C       -4.361658000     -1.001107000      1.621207000
C       -5.010789000     -0.181775000     -0.548857000
C       -5.627020000     -1.554128000      1.787647000
H       -3.618884000     -1.111451000      2.404000000
C       -6.272700000     -0.732191000     -0.379282000
H       -4.774095000      0.352092000     -1.464260000
C       -6.582987000     -1.419946000      0.789956000
H       -5.863638000     -2.089572000      2.700431000
H       -7.015882000     -0.627038000     -1.161686000
H       -7.568602000     -1.852578000      0.920252000
C       -1.355593000     -0.584736000     -2.673843000
O       -1.698522000     -0.338977000     -3.740576000
H        0.051734000      0.985436000     -1.100088000
C       -2.052794000     -2.369811000     -1.040189000
O       -2.777286000     -3.257046000     -1.081048000
H       -0.478750000      1.149096000      1.340304000
C        0.878368000      1.710288000      0.764749000
H        0.595099000      2.758258000      0.688668000
C        1.719182000      1.349149000      1.890295000
C        1.530733000      2.010325000      3.126818000
C        2.631054000      0.272601000      1.897517000
C        2.176460000      1.604003000      4.280765000
H        0.839274000      2.847654000      3.164353000
C        3.274931000     -0.131599000      3.057080000
H        2.859220000     -0.255486000      0.978885000
C        3.049717000      0.516240000      4.266113000
H        1.993914000      2.136949000      5.209239000
H        3.971893000     -0.963382000      3.009971000
H        3.556909000      0.199675000      5.170626000
C        0.999682000      1.002731000     -0.527816000
S        2.101061000      1.647994000     -1.850489000
O        1.923258000      3.090615000     -1.985787000
O        1.902700000      0.784555000     -3.020158000
C        3.730026000      1.330436000     -1.193639000
C        4.315030000      2.271174000     -0.357895000
C        4.312711000      0.089362000     -1.422945000
C        5.513383000      1.955597000      0.268218000
H        3.831590000      3.225968000     -0.194127000
C        5.512778000     -0.212616000     -0.794594000
H        3.831084000     -0.619358000     -2.087340000
C        6.105789000      0.716606000      0.055093000
H        5.976904000      2.674119000      0.933492000
H        5.985188000     -1.173193000     -0.965925000
H        7.037677000      0.473598000      0.553104000
H        1.368599000     -0.017156000     -0.418834000

80
TSMn6¦Â-1
C        0.269587000     -3.063684000     -0.641003000
C        1.227203000     -1.353172000     -1.917157000
C        1.153031000     -2.156353000     -3.062130000
C        0.646413000     -3.433146000     -2.958568000
C        0.171596000     -3.900364000     -1.734406000
C       -0.294541000     -3.347481000      0.698021000
C       -0.609961000     -2.528825000      2.839402000
C       -1.398904000     -3.610408000      3.190784000
C       -1.625322000     -4.599471000      2.245612000
C       -1.068547000     -4.464915000      0.984466000
H        1.472538000     -1.755022000     -4.015137000
H        0.584287000     -4.064967000     -3.836916000
H       -0.276234000     -4.880953000     -1.654813000
H       -0.403306000     -1.735797000      3.546604000
H       -1.822171000     -3.667612000      4.184992000
H       -2.234605000     -5.463204000      2.483889000
H       -1.247729000     -5.213010000      0.224241000
N        0.837388000     -1.850200000     -0.729268000
N       -0.065029000     -2.394540000      1.626596000
Mn       1.182989000     -0.865378000      1.028517000
C        1.522628000      0.078591000     -1.931590000
H        1.950058000      0.451280000     -2.860568000
P        2.258851000      0.612653000     -0.376257000
C        1.879087000      2.401625000     -0.243247000
C        2.094154000      3.045225000      0.977329000
C        1.343366000      3.126700000     -1.307309000
C        1.779763000      4.388299000      1.132096000
H        2.500212000      2.495922000      1.819132000
C        1.020606000      4.469745000     -1.148561000
H        1.155795000      2.644528000     -2.258860000
C        1.236470000      5.101995000      0.069464000
H        1.947821000      4.873402000      2.086883000
H        0.595250000      5.019045000     -1.980907000
H        0.982069000      6.148866000      0.192219000
C        4.087623000      0.580116000     -0.496485000
C        4.745247000      0.446637000     -1.717296000
C        4.839664000      0.678169000      0.676153000
C        6.134243000      0.421220000     -1.766434000
H        4.177271000      0.354362000     -2.636024000
C        6.226612000      0.661158000      0.625124000
H        4.340108000      0.757669000      1.636756000
C        6.876068000      0.531728000     -0.597342000
H        6.636051000      0.312649000     -2.721450000
H        6.799657000      0.736999000      1.542341000
H        7.959422000      0.509412000     -0.637457000
C        1.342385000      0.052264000      2.567267000
O        1.472239000      0.627831000      3.554164000
H       -0.144689000      0.511762000      0.570618000
C        2.654406000     -1.783828000      1.430488000
O        3.585469000     -2.397116000      1.699239000
H        0.289436000      0.506518000     -1.792460000
C       -1.183694000      0.391411000      0.173971000
H       -1.458907000     -0.662147000      0.238138000
C       -2.047397000      1.207809000      1.105578000
C       -3.155742000      0.646959000      1.734388000
C       -1.760637000      2.556105000      1.324471000
C       -3.975747000      1.419936000      2.549093000
H       -3.390713000     -0.399139000      1.567834000
C       -2.573465000      3.328622000      2.141792000
H       -0.894053000      3.002778000      0.844780000
C       -3.688687000      2.763163000      2.753559000
H       -4.845499000      0.971381000      3.016940000
H       -2.337869000      4.375367000      2.301685000
H       -4.328300000      3.368493000      3.386470000
C       -1.159648000      0.826574000     -1.282164000
S       -2.299614000      0.005902000     -2.272056000
O       -2.105721000     -1.446464000     -2.150756000
O       -2.272627000      0.607199000     -3.608909000
C       -3.952071000      0.299811000     -1.598396000
C       -4.418982000      1.605277000     -1.487954000
C       -4.703228000     -0.766508000     -1.126384000
C       -5.647628000      1.841737000     -0.890473000
H       -3.818725000      2.432008000     -1.850849000
C       -5.938654000     -0.523446000     -0.534916000
H       -4.309978000     -1.771203000     -1.223210000
C       -6.407565000      0.777954000     -0.411644000
H       -6.011543000      2.857943000     -0.790418000
H       -6.532011000     -1.353189000     -0.166551000
H       -7.365940000      0.966729000      0.059268000
H       -1.311115000      1.897546000     -1.418136000

80
TSMn11¦Á-1
C        0.225819000     -3.049836000      0.484063000
C       -1.166780000     -1.600600000      1.690916000
C       -1.145221000     -2.485547000      2.783696000
C       -0.449625000     -3.666121000      2.683953000
C        0.278284000     -3.952559000      1.523040000
C        1.091548000     -3.089646000     -0.712333000
C        1.903553000     -1.855163000     -2.492428000
C        2.794985000     -2.853719000     -2.842403000
C        2.803741000     -4.025696000     -2.099470000
C        1.943163000     -4.143721000     -1.021123000
H       -1.659359000     -2.212997000      3.696847000
H       -0.427234000     -4.358194000      3.517586000
H        0.896524000     -4.837970000      1.468383000
H        1.856214000     -0.927130000     -3.047980000
H        3.460040000     -2.710727000     -3.684037000
H        3.476537000     -4.836164000     -2.353326000
H        1.934813000     -5.044630000     -0.422196000
N       -0.533379000     -1.938349000      0.546472000
N        1.063467000     -1.964054000     -1.458449000
Mn      -0.483114000     -0.660937000     -1.016911000
C       -1.659198000     -0.242238000      1.727011000
H       -2.185212000      0.046734000      2.632815000
P       -2.245028000      0.303419000      0.113559000
C       -2.449466000      2.115519000      0.256442000
C       -2.432851000      2.885260000     -0.908058000
C       -2.599280000      2.752377000      1.488090000
C       -2.554751000      4.267050000     -0.841440000
H       -2.305057000      2.409181000     -1.873558000
C       -2.713452000      4.135371000      1.553961000
H       -2.613966000      2.177004000      2.405938000
C       -2.688494000      4.894723000      0.390798000
H       -2.530620000      4.853419000     -1.752890000
H       -2.817939000      4.620657000      2.517801000
H       -2.769368000      5.974350000      0.445625000
C       -3.956787000     -0.290988000     -0.153604000
C       -4.657754000     -0.965393000      0.844275000
C       -4.565429000     -0.081902000     -1.393014000
C       -5.950467000     -1.419644000      0.608607000
H       -4.193400000     -1.139851000      1.808302000
C       -5.857804000     -0.530551000     -1.624795000
H       -4.026765000      0.430486000     -2.184079000
C       -6.552256000     -1.201584000     -0.623651000
H       -6.486867000     -1.944214000      1.391572000
H       -6.321369000     -0.363629000     -2.590514000
H       -7.560164000     -1.557017000     -0.806610000
C       -0.226752000      0.600115000     -2.266562000
O       -0.096679000      1.395703000     -3.090007000
H        0.443736000      2.559036000      1.749040000
C       -1.537156000     -1.548537000     -2.140554000
O       -2.191828000     -2.139095000     -2.876782000
H       -0.459165000      0.313545000      1.371256000
C        0.858847000      2.125297000      0.834617000
H        0.284134000      2.518937000     -0.005314000
C        0.900901000      0.618088000      0.827882000
C        1.607711000     -0.072111000      1.932956000
C        2.509731000     -1.113116000      1.679052000
C        1.322323000      0.218629000      3.275122000
C        3.091615000     -1.837476000      2.710160000
H        2.760540000     -1.347314000      0.649533000
C        1.909075000     -0.497658000      4.307458000
H        0.631339000      1.021369000      3.511419000
C        2.792461000     -1.537126000      4.033936000
H        3.788774000     -2.636145000      2.476869000
H        1.674574000     -0.245087000      5.336403000
H        3.250196000     -2.095676000      4.842854000
S        2.468567000      2.962025000      0.681312000
O        2.220820000      4.327002000      0.219172000
O        3.256384000      2.751336000      1.891851000
C        3.279589000      2.067984000     -0.647642000
C        4.222054000      1.098009000     -0.334006000
C        2.932450000      2.348908000     -1.962757000
C        4.833267000      0.396548000     -1.365378000
H        4.465555000      0.904300000      0.703504000
C        3.547656000      1.639949000     -2.986769000
H        2.199635000      3.115706000     -2.182434000
C        4.496818000      0.668005000     -2.687409000
H        5.574805000     -0.359690000     -1.135022000
H        3.290981000      1.853425000     -4.017941000
H        4.982039000      0.124159000     -3.490671000
H        1.329599000      0.285743000     -0.126657000

80
TSMn6¦Â-1
C        0.269587000     -3.063684000     -0.641003000
C        1.227203000     -1.353172000     -1.917157000
C        1.153031000     -2.156353000     -3.062130000
C        0.646413000     -3.433146000     -2.958568000
C        0.171596000     -3.900364000     -1.734406000
C       -0.294541000     -3.347481000      0.698021000
C       -0.609961000     -2.528825000      2.839402000
C       -1.398904000     -3.610408000      3.190784000
C       -1.625322000     -4.599471000      2.245612000
C       -1.068547000     -4.464915000      0.984466000
H        1.472538000     -1.755022000     -4.015137000
H        0.584287000     -4.064967000     -3.836916000
H       -0.276234000     -4.880953000     -1.654813000
H       -0.403306000     -1.735797000      3.546604000
H       -1.822171000     -3.667612000      4.184992000
H       -2.234605000     -5.463204000      2.483889000
H       -1.247729000     -5.213010000      0.224241000
N        0.837388000     -1.850200000     -0.729268000
N       -0.065029000     -2.394540000      1.626596000
Mn       1.182989000     -0.865378000      1.028517000
C        1.522628000      0.078591000     -1.931590000
H        1.950058000      0.451280000     -2.860568000
P        2.258851000      0.612653000     -0.376257000
C        1.879087000      2.401625000     -0.243247000
C        2.094154000      3.045225000      0.977329000
C        1.343366000      3.126700000     -1.307309000
C        1.779763000      4.388299000      1.132096000
H        2.500212000      2.495922000      1.819132000
C        1.020606000      4.469745000     -1.148561000
H        1.155795000      2.644528000     -2.258860000
C        1.236470000      5.101995000      0.069464000
H        1.947821000      4.873402000      2.086883000
H        0.595250000      5.019045000     -1.980907000
H        0.982069000      6.148866000      0.192219000
C        4.087623000      0.580116000     -0.496485000
C        4.745247000      0.446637000     -1.717296000
C        4.839664000      0.678169000      0.676153000
C        6.134243000      0.421220000     -1.766434000
H        4.177271000      0.354362000     -2.636024000
C        6.226612000      0.661158000      0.625124000
H        4.340108000      0.757669000      1.636756000
C        6.876068000      0.531728000     -0.597342000
H        6.636051000      0.312649000     -2.721450000
H        6.799657000      0.736999000      1.542341000
H        7.959422000      0.509412000     -0.637457000
C        1.342385000      0.052264000      2.567267000
O        1.472239000      0.627831000      3.554164000
H       -0.144689000      0.511762000      0.570618000
C        2.654406000     -1.783828000      1.430488000
O        3.585469000     -2.397116000      1.699239000
H        0.289436000      0.506518000     -1.792460000
C       -1.183694000      0.391411000      0.173971000
H       -1.458907000     -0.662147000      0.238138000
C       -2.047397000      1.207809000      1.105578000
C       -3.155742000      0.646959000      1.734388000
C       -1.760637000      2.556105000      1.324471000
C       -3.975747000      1.419936000      2.549093000
H       -3.390713000     -0.399139000      1.567834000
C       -2.573465000      3.328622000      2.141792000
H       -0.894053000      3.002778000      0.844780000
C       -3.688687000      2.763163000      2.753559000
H       -4.845499000      0.971381000      3.016940000
H       -2.337869000      4.375367000      2.301685000
H       -4.328300000      3.368493000      3.386470000
C       -1.159648000      0.826574000     -1.282164000
S       -2.299614000      0.005902000     -2.272056000
O       -2.105721000     -1.446464000     -2.150756000
O       -2.272627000      0.607199000     -3.608909000
C       -3.952071000      0.299811000     -1.598396000
C       -4.418982000      1.605277000     -1.487954000
C       -4.703228000     -0.766508000     -1.126384000
C       -5.647628000      1.841737000     -0.890473000
H       -3.818725000      2.432008000     -1.850849000
C       -5.938654000     -0.523446000     -0.534916000
H       -4.309978000     -1.771203000     -1.223210000
C       -6.407565000      0.777954000     -0.411644000
H       -6.011543000      2.857943000     -0.790418000
H       -6.532011000     -1.353189000     -0.166551000
H       -7.365940000      0.966729000      0.059268000
H       -1.311115000      1.897546000     -1.418136000

80
TSMn11¦Â-1
C        1.212503000     -2.968047000     -0.851970000
C        1.487602000     -0.916696000     -1.955461000
C        1.524183000     -1.583876000     -3.192579000
C        1.416777000     -2.951619000     -3.224483000
C        1.228762000     -3.667718000     -2.036786000
C        0.912214000     -3.556540000      0.470900000
C        0.544101000     -3.106041000      2.707584000
C        0.236610000     -4.427795000      2.976758000
C        0.286499000     -5.343010000      1.936308000
C        0.627150000     -4.901272000      0.668852000
H        1.607034000     -1.005592000     -4.103529000
H        1.438534000     -3.477549000     -4.171823000
H        1.079044000     -4.737953000     -2.061045000
H        0.526881000     -2.359356000      3.491350000
H       -0.031295000     -4.723354000      3.982736000
H        0.058698000     -6.388497000      2.106805000
H        0.656804000     -5.594140000     -0.161068000
N        1.405786000     -1.633592000     -0.814488000
N        0.879107000     -2.674243000      1.489150000
Mn       1.479875000     -0.766318000      1.016462000
C        1.365724000      0.520810000     -1.813073000
H        1.603451000      1.091284000     -2.709184000
P        2.079599000      1.082163000     -0.250991000
C        1.387500000      2.747168000      0.031704000
C        1.504782000      3.319026000      1.300251000
C        0.716599000      3.445976000     -0.971269000
C        0.954621000      4.566760000      1.562228000
H        2.019844000      2.784280000      2.091239000
C        0.162554000      4.692397000     -0.705988000
H        0.604883000      3.011459000     -1.957213000
C        0.278319000      5.252979000      0.560164000
H        1.045912000      4.998435000      2.552321000
H       -0.364760000      5.223550000     -1.490727000
H       -0.163424000      6.221059000      0.767575000
C        3.862358000      1.394229000     -0.565078000
C        4.655391000      0.312466000     -0.961006000
C        4.450150000      2.651642000     -0.436190000
C        6.005710000      0.487402000     -1.223327000
H        4.216313000     -0.674479000     -1.064322000
C        5.806585000      2.822789000     -0.693118000
H        3.853748000      3.506207000     -0.138468000
C        6.586300000      1.744137000     -1.086655000
H        6.607583000     -0.360926000     -1.529462000
H        6.251696000      3.805725000     -0.585695000
H        7.643450000      1.880341000     -1.285399000
C        1.126532000      0.082110000      2.561775000
O        0.894280000      0.631349000      3.544480000
H       -0.838458000      1.800245000      0.875870000
C        3.130256000     -1.078629000      1.583944000
O        4.178541000     -1.321667000      1.985640000
H        0.094128000      0.580672000     -1.410125000
C       -1.606290000      1.069582000      0.609793000
H       -1.483868000      0.229376000      1.301105000
C       -2.959094000      1.713197000      0.825649000
C       -3.236717000      2.953948000      0.249551000
C       -3.965298000      1.083352000      1.554456000
C       -4.487644000      3.540859000      0.383485000
H       -2.456898000      3.462356000     -0.310395000
C       -5.221720000      1.663550000      1.688038000
H       -3.768318000      0.116800000      2.006823000
C       -5.488825000      2.893699000      1.100620000
H       -4.682346000      4.506669000     -0.071192000
H       -5.995601000      1.147731000      2.246351000
H       -6.468404000      3.347671000      1.203320000
C       -1.340957000      0.592736000     -0.822752000
S       -2.028185000     -0.953706000     -1.194190000
O       -1.655711000     -1.926641000     -0.153439000
O       -1.701060000     -1.276238000     -2.588792000
C       -3.831069000     -0.857865000     -1.107450000
C       -4.494502000      0.147412000     -1.801330000
C       -4.529146000     -1.759058000     -0.317463000
C       -5.871688000      0.258895000     -1.688437000
H       -3.938284000      0.853917000     -2.406781000
C       -5.911834000     -1.649038000     -0.218231000
H       -3.984166000     -2.524167000      0.221861000
C       -6.581301000     -0.638380000     -0.895995000
H       -6.391482000      1.053832000     -2.210753000
H       -6.464734000     -2.348135000      0.399488000
H       -7.657363000     -0.542821000     -0.802467000
H       -1.743331000      1.291348000     -1.563126000

14
16
S       -1.767582000     -0.028348000     -0.350763000
O       -2.149313000     -1.244105000      0.464790000
O       -2.144224000      1.290220000      0.288914000
C        0.080602000     -0.012312000     -0.131629000
C        0.790165000     -1.207212000     -0.103384000
C        0.759661000      1.195618000     -0.038646000
C        2.176828000     -1.194763000      0.006188000
H        0.239177000     -2.141740000     -0.139819000
C        2.146627000      1.212323000      0.072976000
H        0.175898000      2.110703000     -0.025314000
C        2.858351000      0.016406000      0.090455000
H        2.727301000     -2.130392000      0.037008000
H        2.673645000      2.158278000      0.155669000
H        3.940181000      0.027446000      0.179285000

66
Mn15
C        2.195838000     -1.052568000      1.054431000
C        0.278385000     -0.260617000      2.107455000
C        0.837500000     -0.495882000      3.358587000
C        2.110801000     -1.031122000      3.438904000
C        2.807807000     -1.304808000      2.271913000
C        2.845176000     -1.261068000     -0.258319000
C        2.611694000     -1.067923000     -2.547819000
C        3.910387000     -1.491182000     -2.766912000
C        4.692604000     -1.824855000     -1.671426000
C        4.152185000     -1.709685000     -0.401963000
H        0.275932000     -0.251740000      4.251683000
H        2.566215000     -1.222947000      4.402796000
H        3.809736000     -1.706496000      2.318669000
H        1.962482000     -0.816557000     -3.377080000
H        4.288802000     -1.566461000     -3.777870000
H        5.710597000     -2.170848000     -1.802605000
H        4.748680000     -1.958684000      0.464961000
N        0.944499000     -0.560182000      0.984452000
N        2.083153000     -0.950158000     -1.325257000
Mn       0.128657000     -0.445078000     -0.901272000
C       -1.059324000      0.407722000      1.958757000
H       -1.747454000      0.096519000      2.746294000
P       -1.767332000      0.125983000      0.265704000
C       -2.730749000      1.636926000     -0.081190000
C       -2.946182000      1.999632000     -1.411773000
C       -3.303074000      2.405079000      0.935697000
C       -3.710027000      3.118543000     -1.721586000
H       -2.535408000      1.397684000     -2.214122000
C       -4.056653000      3.528567000      0.624099000
H       -3.173393000      2.128432000      1.976188000
C       -4.259542000      3.887353000     -0.703873000
H       -3.875011000      3.386176000     -2.758721000
H       -4.493408000      4.120477000      1.420143000
H       -4.850168000      4.763815000     -0.944523000
C       -3.050165000     -1.147904000      0.555181000
C       -2.736829000     -2.264424000      1.334577000
C       -4.310270000     -1.057761000     -0.034355000
C       -3.673800000     -3.269919000      1.526554000
H       -1.758335000     -2.360850000      1.795789000
C       -5.243843000     -2.069603000      0.156362000
H       -4.575110000     -0.195858000     -0.636052000
C       -4.928717000     -3.174514000      0.936057000
H       -3.420935000     -4.131576000      2.133671000
H       -6.221500000     -1.988360000     -0.304343000
H       -5.659619000     -3.961183000      1.083807000
C       -0.574826000     -0.421429000     -2.559564000
O       -1.044375000     -0.441348000     -3.606750000
H       -0.297196000      2.093494000     -2.194241000
C       -0.278836000     -2.196846000     -0.864281000
O       -0.480248000     -3.321002000     -0.903655000
H       -0.909224000      1.487202000      2.068337000
C        0.945831000      2.060062000     -0.495896000
H        0.131827000      2.420328000      0.128466000
C        2.265892000      2.071741000      0.154317000
C        2.328593000      2.328560000      1.526728000
C        3.460328000      1.855704000     -0.539235000
C        3.543096000      2.344351000      2.196611000
H        1.409306000      2.517003000      2.072616000
C        4.675551000      1.873949000      0.127743000
H        3.446272000      1.672738000     -1.607499000
C        4.721480000      2.110278000      1.498145000
H        3.571078000      2.543062000      3.261860000
H        5.593595000      1.706468000     -0.423971000
H        5.673911000      2.127243000      2.015436000
C        0.675364000      1.834452000     -1.797690000
H        1.451263000      1.614444000     -2.521980000

64
Mn16
C        1.683333000     -2.550544000      1.025694000
C       -0.409845000     -1.996960000      1.884907000
C       -0.304676000     -2.992860000      2.849535000
C        0.828943000     -3.785977000      2.879439000
C        1.846512000     -3.556118000      1.966375000
C        2.709258000     -2.168226000      0.031067000
C        3.225828000     -0.757397000     -1.721012000
C        4.495511000     -1.292418000     -1.845148000
C        4.872216000     -2.312031000     -0.984512000
C        3.966134000     -2.757173000     -0.037440000
H       -1.098131000     -3.121235000      3.574930000
H        0.931324000     -4.566768000      3.623746000
H        2.750935000     -4.147413000      1.998134000
H        2.891732000      0.040259000     -2.372056000
H        5.169055000     -0.909859000     -2.600927000
H        5.858522000     -2.755544000     -1.048147000
H        4.242896000     -3.544280000      0.650183000
N        0.553996000     -1.822977000      0.968714000
N        2.349450000     -1.177165000     -0.805110000
Mn       0.448487000     -0.445053000     -0.554884000
C       -1.552535000     -1.021394000      1.876803000
H       -2.484942000     -1.488326000      2.197616000
P       -1.676930000     -0.174594000      0.238409000
C       -2.525411000      1.402082000      0.593639000
C       -2.129661000      2.552711000     -0.082080000
C       -3.592323000      1.468305000      1.491481000
C       -2.787473000      3.757877000      0.137153000
H       -1.299730000      2.516321000     -0.776411000
C       -4.241184000      2.673457000      1.718389000
H       -3.921254000      0.577875000      2.016873000
C       -3.840045000      3.820197000      1.040073000
H       -2.467288000      4.647870000     -0.392943000
H       -5.061669000      2.718574000      2.425745000
H       -4.348370000      4.761375000      1.217783000
C       -2.988663000     -1.115251000     -0.636362000
C       -3.109176000     -2.494349000     -0.459071000
C       -3.808806000     -0.478160000     -1.568202000
C       -4.042699000     -3.219908000     -1.188208000
H       -2.467410000     -3.016351000      0.243485000
C       -4.737990000     -1.206062000     -2.300192000
H       -3.727441000      0.592719000     -1.721100000
C       -4.859495000     -2.577204000     -2.110171000
H       -4.129287000     -4.290113000     -1.037203000
H       -5.370639000     -0.697899000     -3.019345000
H       -5.586069000     -3.144046000     -2.681388000
C        0.447303000      0.840984000     -1.804621000
O        0.428269000      1.641225000     -2.631657000
C       -0.120032000     -1.612847000     -1.802458000
O       -0.414528000     -2.342984000     -2.636776000
H       -1.289009000     -0.218419000      2.573797000
S        1.375424000      0.974049000      1.148068000
O        2.635724000      0.387745000      1.697943000
O        0.369711000      1.374879000      2.184195000
C        1.914461000      2.553029000      0.430103000
C        3.111823000      2.605157000     -0.273001000
C        1.098917000      3.670580000      0.530126000
C        3.486372000      3.787023000     -0.899315000
H        3.750361000      1.729557000     -0.305648000
C        1.479303000      4.852172000     -0.097364000
H        0.186018000      3.606035000      1.110337000
C        2.666784000      4.908791000     -0.817906000
H        4.422816000      3.837277000     -1.444312000
H        0.849247000      5.731682000     -0.018481000
H        2.959695000      5.830328000     -1.309006000

80
TSMn6¦Á-15
C       -0.351363000     -3.027538000     -0.827273000
C        0.902434000     -1.640157000     -2.218497000
C        0.178395000     -2.047310000     -3.329532000
C       -0.844432000     -2.968478000     -3.160727000
C       -1.099812000     -3.487900000     -1.902650000
C       -0.508216000     -3.495779000      0.565877000
C        0.179576000     -3.218793000      2.757478000
C       -0.667879000     -4.217022000      3.202145000
C       -1.450368000     -4.884903000      2.270834000
C       -1.364734000     -4.526269000      0.937010000
H        0.411326000     -1.639497000     -4.304851000
H       -1.442930000     -3.282986000     -4.006955000
H       -1.892294000     -4.208863000     -1.763835000
H        0.808114000     -2.670813000      3.447805000
H       -0.709981000     -4.455754000      4.256452000
H       -2.124464000     -5.674372000      2.580633000
H       -1.970049000     -5.030752000      0.196729000
N        0.608895000     -2.101412000     -0.992537000
N        0.267293000     -2.864540000      1.471514000
Mn       1.389434000     -1.314887000      0.725177000
C        2.063997000     -0.691758000     -2.294308000
H        2.992857000     -1.272729000     -2.304744000
P        2.128769000      0.294594000     -0.730580000
C        1.086337000      1.757905000     -1.062408000
C        1.123635000      2.801511000     -0.135164000
C        0.241913000      1.853809000     -2.168395000
C        0.358308000      3.939460000     -0.337280000
H        1.743133000      2.722858000      0.751407000
C       -0.541678000      2.987742000     -2.353213000
H        0.169397000      1.045929000     -2.887234000
C       -0.477801000      4.034191000     -1.443865000
H        0.396416000      4.744456000      0.385553000
H       -1.206514000      3.046987000     -3.207657000
H       -1.091025000      4.916330000     -1.584505000
C        3.816525000      0.993394000     -0.735181000
C        4.735978000      0.606833000      0.237421000
C        4.202863000      1.905475000     -1.721424000
C        6.029857000      1.116240000      0.220474000
H        4.446319000     -0.085896000      1.017698000
C        5.494257000      2.410135000     -1.737845000
H        3.486745000      2.235484000     -2.466769000
C        6.409784000      2.014057000     -0.767075000
H        6.736561000      0.812688000      0.984025000
H        5.786533000      3.119562000     -2.503573000
H        7.417185000      2.414771000     -0.778098000
C        1.965634000     -0.535025000      2.271131000
O        2.420305000     -0.085250000      3.218205000
H       -0.451964000     -0.506495000      1.420823000
C        2.887843000     -2.262720000      0.635938000
O        3.822696000     -2.928128000      0.590117000
H        2.050585000     -0.084582000     -3.200586000
C       -2.285746000     -1.069958000      0.475436000
H       -2.538600000     -1.795224000      1.240847000
C       -3.103438000     -1.058275000     -0.710184000
C       -4.068107000     -2.068505000     -0.914174000
C       -2.951258000     -0.119570000     -1.754270000
C       -4.804158000     -2.151987000     -2.086161000
H       -4.233276000     -2.796378000     -0.124380000
C       -3.686411000     -0.210056000     -2.925615000
H       -2.243786000      0.695135000     -1.646340000
C       -4.618124000     -1.228520000     -3.111904000
H       -5.538534000     -2.944017000     -2.198671000
H       -3.537054000      0.533971000     -3.702840000
H       -5.196373000     -1.290930000     -4.026848000
C       -1.245157000     -0.196332000      0.716741000
S       -1.595587000      1.394267000      2.242962000
O       -0.283058000      1.833358000      2.791570000
O       -2.579625000      0.868178000      3.219582000
C       -2.352628000      2.886743000      1.541244000
C       -1.960826000      4.139682000      1.990444000
C       -3.320869000      2.747163000      0.555789000
C       -2.555009000      5.272525000      1.448117000
H       -1.188828000      4.212864000      2.748374000
C       -3.897930000      3.884781000      0.003872000
H       -3.623395000      1.761563000      0.217244000
C       -3.518749000      5.145828000      0.452219000
H       -2.263068000      6.256318000      1.800072000
H       -4.650029000      3.783614000     -0.770797000
H       -3.976353000      6.032099000      0.026002000
H       -0.896352000      0.462350000     -0.071885000

80
TSMn11¦Á-15
C       -0.089711000      2.507045000      1.602995000
C        1.042198000      0.582211000      2.253351000
C        0.778832000      0.851240000      3.592808000
C        0.048331000      1.975523000      3.926298000
C       -0.403081000      2.814772000      2.917970000
C       -0.512080000      3.322856000      0.443573000
C       -0.467924000      3.522163000     -1.856558000
C       -1.211954000      4.687594000     -1.821352000
C       -1.617416000      5.178991000     -0.590150000
C       -1.259029000      4.489760000      0.556474000
H        1.128690000      0.162945000      4.351650000
H       -0.177396000      2.196037000      4.962682000
H       -0.986538000      3.692171000      3.160103000
H       -0.135774000      3.101940000     -2.797251000
H       -1.467237000      5.188881000     -2.745586000
H       -2.203392000      6.087312000     -0.521392000
H       -1.560002000      4.860416000      1.526907000
N        0.628049000      1.411242000      1.284929000
N       -0.129085000      2.844087000     -0.755478000
Mn       1.030593000      1.127254000     -0.710292000
C        1.745996000     -0.681132000      1.849282000
H        2.570573000     -0.904549000      2.528758000
P        2.294130000     -0.609914000      0.079682000
C        2.208232000     -2.344269000     -0.484217000
C        1.875290000     -2.615055000     -1.809785000
C        2.475142000     -3.404572000      0.384061000
C        1.788045000     -3.928070000     -2.258604000
H        1.670178000     -1.804474000     -2.498443000
C        2.380075000     -4.714618000     -0.062175000
H        2.747434000     -3.213246000      1.416267000
C        2.031514000     -4.977848000     -1.383188000
H        1.518379000     -4.125865000     -3.289370000
H        2.576526000     -5.531919000      0.622434000
H        1.949769000     -6.001970000     -1.729392000
C        4.104188000     -0.333685000      0.221063000
C        4.593655000      0.586543000      1.150717000
C        4.998826000     -0.967439000     -0.640778000
C        5.953334000      0.854868000      1.227863000
H        3.914949000      1.111449000      1.816194000
C        6.359063000     -0.692054000     -0.566244000
H        4.638988000     -1.685805000     -1.368936000
C        6.839532000      0.215567000      0.368829000
H        6.319662000      1.569744000      1.955925000
H        7.044129000     -1.193344000     -1.240595000
H        7.901453000      0.425623000      0.428151000
C        1.265068000      0.839902000     -2.470579000
O        1.433348000      0.663238000     -3.593338000
C        2.457882000      2.206363000     -0.732965000
O        3.325553000      2.953241000     -0.802473000
H        1.023355000     -1.499099000      1.927494000
C       -0.864935000     -0.558409000     -0.824613000
H       -0.417346000     -1.199618000     -1.575938000
C       -1.197139000     -1.247335000      0.436670000
C       -0.956696000     -2.622338000      0.546214000
C       -1.781401000     -0.599060000      1.531475000
C       -1.251571000     -3.313426000      1.713617000
H       -0.539021000     -3.153801000     -0.301855000
C       -2.078917000     -1.287820000      2.696677000
H       -2.016654000      0.457430000      1.472248000
C       -1.804876000     -2.647785000      2.801579000
H       -1.055067000     -4.378911000      1.768174000
H       -2.538850000     -0.761028000      3.525717000
H       -2.041300000     -3.185580000      3.713081000
C       -1.593291000      0.508064000     -1.293508000
S       -3.815166000     -0.382708000     -2.099567000
O       -3.597147000     -1.720200000     -2.737057000
O       -4.768528000      0.538175000     -2.801721000
C       -4.671069000     -0.788068000     -0.533728000
C       -4.550734000     -2.057408000      0.014797000
C       -5.342301000      0.217310000      0.152075000
C       -5.110700000     -2.324878000      1.258242000
H       -4.021473000     -2.820651000     -0.544101000
C       -5.892764000     -0.049557000      1.400504000
H       -5.453170000      1.192905000     -0.309870000
C       -5.774104000     -1.320283000      1.955399000
H       -5.021320000     -3.316445000      1.688639000
H       -6.426814000      0.729319000      1.935359000
H       -6.206932000     -1.528993000      2.928156000
H       -1.434300000      0.888352000     -2.292493000
H       -2.155250000      1.154550000     -0.631555000

84
TSMn5-6¦Á_NH2
C        0.266911000     -2.659808000      0.754928000
C       -1.422947000     -1.424224000      1.740785000
C       -1.225514000     -2.051972000      2.952880000
C       -0.238615000     -3.037353000      3.073371000
C        0.522776000     -3.330368000      1.937682000
C        1.001839000     -2.904354000     -0.507052000
C        1.162484000     -2.372687000     -2.735819000
C        2.201391000     -3.250255000     -2.929514000
C        2.683733000     -3.992981000     -1.843345000
C        2.051592000     -3.801492000     -0.611097000
H       -1.817446000     -1.760946000      3.812520000
H        1.309220000     -4.071545000      1.996199000
H        0.789347000     -1.774579000     -3.556888000
H        2.653184000     -3.341716000     -3.909628000
H        2.394488000     -4.351180000      0.256300000
N       -0.704469000     -1.734672000      0.648282000
N        0.555772000     -2.187982000     -1.555868000
Mn      -0.980830000     -0.885530000     -1.188347000
C       -2.473537000     -0.354901000      1.596766000
H       -3.465177000     -0.800322000      1.711430000
P       -2.368600000      0.456622000     -0.079098000
C       -1.904797000      2.195394000      0.298500000
C       -0.974533000      2.839991000     -0.515179000
C       -2.465195000      2.893668000      1.371254000
C       -0.592994000      4.151358000     -0.247535000
H       -0.534957000      2.307869000     -1.351828000
C       -2.078641000      4.198250000      1.643794000
H       -3.215180000      2.421543000      1.997570000
C       -1.136220000      4.827961000      0.836414000
H        0.135751000      4.638820000     -0.885384000
H       -2.514855000      4.725686000      2.484893000
H       -0.831896000      5.846462000      1.050422000
C       -4.140205000      0.644852000     -0.548483000
C       -4.967066000     -0.481802000     -0.532718000
C       -4.657571000      1.849492000     -1.024358000
C       -6.285705000     -0.399624000     -0.956259000
H       -4.576558000     -1.438574000     -0.202227000
C       -5.976844000      1.929094000     -1.456905000
H       -4.033478000      2.734969000     -1.060728000
C       -6.795443000      0.808444000     -1.419325000
H       -6.912604000     -1.284202000     -0.935381000
H       -6.363360000      2.872778000     -1.825830000
H       -7.824054000      0.872980000     -1.756417000
C       -1.005724000      0.026549000     -2.721294000
O       -1.066018000      0.635997000     -3.698780000
H        0.278001000      0.140556000     -0.719079000
C       -2.236509000     -2.004804000     -1.777916000
O       -3.018860000     -2.736389000     -2.214307000
H       -2.357945000      0.374456000      2.401113000
C        2.056460000     -0.037064000      1.150996000
H        2.753759000     -0.855007000      1.003911000
C        1.515433000      0.156820000      2.484409000
C        1.950878000     -0.660299000      3.538970000
C        0.538191000      1.125005000      2.775261000
C        1.426049000     -0.532131000      4.816334000
H        2.705968000     -1.414630000      3.340993000
C        0.015113000      1.251477000      4.051336000
H        0.170207000      1.780628000      1.994555000
C        0.447348000      0.419237000      5.081457000
H        1.773449000     -1.190482000      5.605169000
H       -0.738749000      2.008495000      4.243521000
H        0.033739000      0.520985000      6.078862000
C        1.644849000      0.671433000      0.064668000
S        2.707960000      0.681883000     -1.367496000
O        1.956400000      1.038777000     -2.562891000
O        3.535225000     -0.519214000     -1.362520000
C        3.761073000      2.087038000     -0.986197000
C        3.529746000      3.296146000     -1.626611000
C        4.771604000      1.943427000     -0.043511000
C        4.332879000      4.387279000     -1.314280000
H        2.742390000      3.369445000     -2.367100000
C        5.565498000      3.039203000      0.261987000
H        4.930852000      0.988299000      0.441995000
C        5.344748000      4.258970000     -0.370826000
H        4.167835000      5.336541000     -1.810826000
H        6.356795000      2.942237000      0.996241000
H        5.967026000      5.112799000     -0.127005000
H        1.150672000      1.631566000      0.166364000
N        0.011238000     -3.646187000      4.271087000
H       -0.683629000     -3.566487000      4.994437000
H        0.529571000     -4.508765000      4.268001000
N        3.748108000     -4.837743000     -1.974536000
H        3.913208000     -5.521768000     -1.255697000
H        4.033078000     -5.105214000     -2.901588000

84
TSMn5-6¦Â_NH2
C        0.493737000      2.090050000     -1.862859000
C       -0.509963000      0.127112000     -2.568867000
C        0.295694000      0.082010000     -3.689192000
C        1.243199000      1.084423000     -3.904552000
C        1.313655000      2.121852000     -2.969937000
C        0.553432000      3.081888000     -0.764224000
C       -0.316319000      3.710337000      1.269450000
C        0.527515000      4.793570000      1.362344000
C        1.447879000      5.033906000      0.331569000
C        1.443492000      4.142102000     -0.746596000
H        0.213958000     -0.750547000     -4.377892000
H        2.052120000      2.902634000     -3.093516000
H       -1.028180000      3.501329000      2.058045000
H        0.478607000      5.444260000      2.227461000
H        2.146854000      4.282592000     -1.557007000
N       -0.414059000      1.115871000     -1.667342000
N       -0.319293000      2.855725000      0.239025000
Mn      -1.522293000      1.204091000      0.052053000
C       -1.557198000     -0.928070000     -2.323394000
H       -2.402502000     -0.740579000     -2.993373000
P       -2.234165000     -0.796521000     -0.597207000
C       -2.251964000      1.144199000      1.676996000
O       -2.737608000      1.070539000      2.722800000
H       -0.227541000      0.334941000      0.685050000
C       -2.876627000      2.135208000     -0.650623000
O       -3.742933000      2.762585000     -1.088251000
H       -1.173132000     -1.921545000     -2.562554000
C        1.326068000      0.145247000      1.215816000
H        1.608770000      1.081913000      0.745985000
C        0.920634000      0.235510000      2.641377000
C        1.173951000      1.406521000      3.352363000
C        0.300015000     -0.831163000      3.291605000
C        0.820058000      1.508729000      4.693275000
H        1.652890000      2.241723000      2.851704000
C       -0.053373000     -0.729196000      4.627987000
H        0.065611000     -1.733008000      2.736726000
C        0.206870000      0.441016000      5.335493000
H        1.023436000      2.426385000      5.234949000
H       -0.545964000     -1.562875000      5.116531000
H       -0.074754000      0.522017000      6.379564000
C        1.931115000     -0.989755000      0.745300000
S        2.756423000     -1.008769000     -0.765651000
O        3.063564000      0.362938000     -1.177668000
O        2.093816000     -1.882454000     -1.744432000
C        4.314619000     -1.824290000     -0.383738000
C        5.181081000     -1.236624000      0.531838000
C        4.639584000     -3.009405000     -1.026405000
C        6.394615000     -1.851214000      0.802891000
H        4.901210000     -0.316213000      1.031678000
C        5.859736000     -3.617232000     -0.749924000
H        3.942606000     -3.440409000     -1.734409000
C        6.734157000     -3.039762000      0.161433000
H        7.077120000     -1.404508000      1.516772000
H        6.123728000     -4.543587000     -1.247310000
H        7.683811000     -3.516909000      0.376325000
H        1.847225000     -1.962182000      1.211264000
C       -1.646589000     -2.280022000      0.307145000
C       -2.346820000     -2.660601000      1.456574000
C       -0.498086000     -2.980329000     -0.051289000
C       -1.914052000     -3.731523000      2.223225000
H       -3.236767000     -2.116391000      1.755799000
C       -0.067234000     -4.057702000      0.719672000
H        0.092953000     -2.680718000     -0.909577000
C       -0.771073000     -4.436425000      1.854296000
H       -2.467430000     -4.015799000      3.111459000
H        0.831939000     -4.591615000      0.430646000
H       -0.431289000     -5.274618000      2.452765000
C       -4.001042000     -1.248574000     -0.831083000
C       -4.365503000     -2.394310000     -1.544161000
C       -4.996601000     -0.455939000     -0.266058000
C       -5.702366000     -2.726259000     -1.705712000
H       -3.598910000     -3.036577000     -1.966791000
C       -6.337992000     -0.793096000     -0.421018000
H       -4.723933000      0.427511000      0.299594000
C       -6.691666000     -1.923476000     -1.144237000
H       -5.974915000     -3.615310000     -2.263804000
H       -7.104072000     -0.167446000      0.023126000
H       -7.737114000     -2.182945000     -1.270073000
N        2.061237000      1.067211000     -5.005949000
H        2.917770000      1.593730000     -4.934288000
H        2.181099000      0.173170000     -5.455735000
N        2.338954000      6.065985000      0.397251000
H        2.810103000      6.345546000     -0.447049000
H        2.159319000      6.807182000      1.053972000

80
TSMn5-6¦Á_F

C        0.324797000     -2.613356000      0.784332000
C       -1.408248000     -1.422865000      1.775520000
C       -1.151894000     -2.002763000      3.006290000
C       -0.117543000     -2.913595000      3.083442000
C        0.642614000     -3.239531000      1.982711000
C        1.038608000     -2.857211000     -0.482241000
C        1.117558000     -2.376022000     -2.737840000
C        2.198908000     -3.208822000     -2.937120000
C        2.701667000     -3.865350000     -1.830728000
C        2.132243000     -3.708571000     -0.587526000
H       -1.719319000     -1.734106000      3.886888000
H        1.454866000     -3.946611000      2.073989000
H        0.692873000     -1.817985000     -3.561011000
H        2.648844000     -3.324771000     -3.913250000
H        2.540900000     -4.235181000      0.263520000
N       -0.694375000     -1.740800000      0.681835000
N        0.541635000     -2.193722000     -1.542789000
Mn      -1.007738000     -0.923469000     -1.154932000
C       -2.506006000     -0.408190000      1.619656000
H       -3.473889000     -0.910577000      1.698443000
P       -2.404542000      0.421512000     -0.046297000
C       -1.927088000      2.153342000      0.335834000
C       -1.011039000      2.799412000     -0.493089000
C       -2.465130000      2.847423000      1.422611000
C       -0.621286000      4.108404000     -0.226981000
H       -0.588813000      2.272238000     -1.341616000
C       -2.069296000      4.149534000      1.693567000
H       -3.204501000      2.375611000      2.061365000
C       -1.141365000      4.780699000      0.870856000
H        0.095598000      4.597292000     -0.876932000
H       -2.487631000      4.673976000      2.545381000
H       -0.830352000      5.797292000      1.083774000
C       -4.173668000      0.613698000     -0.515194000
C       -5.002054000     -0.511853000     -0.514974000
C       -4.687943000      1.826623000     -0.973023000
C       -6.320488000     -0.420811000     -0.937061000
H       -4.615495000     -1.474387000     -0.197401000
C       -6.006938000      1.914491000     -1.404529000
H       -4.062561000      2.711563000     -0.995795000
C       -6.827316000      0.794795000     -1.382989000
H       -6.949427000     -1.303986000     -0.927630000
H       -6.391921000      2.864047000     -1.759366000
H       -7.855808000      0.866172000     -1.718743000
C       -1.065996000     -0.013206000     -2.693575000
O       -1.154781000      0.592654000     -3.668751000
H        0.262776000      0.111277000     -0.695070000
C       -2.265155000     -2.052796000     -1.727142000
O       -3.042991000     -2.795486000     -2.147758000
H       -2.455859000      0.310425000      2.439955000
C        2.072368000     -0.041819000      1.115934000
H        2.792218000     -0.837943000      0.958944000
C        1.569343000      0.156755000      2.462864000
C        2.071783000     -0.623661000      3.516336000
C        0.564340000      1.091285000      2.768821000
C        1.580444000     -0.495803000      4.807521000
H        2.855226000     -1.345869000      3.308248000
C        0.075385000      1.217233000      4.058383000
H        0.148972000      1.720537000      1.990292000
C        0.571040000      0.418515000      5.086582000
H        1.981266000     -1.120852000      5.597996000
H       -0.700121000      1.948319000      4.263669000
H        0.182946000      0.517916000      6.094121000
C        1.618420000      0.651027000      0.032774000
S        2.653768000      0.658275000     -1.421822000
O        1.871716000      1.007960000     -2.599922000
O        3.468903000     -0.551976000     -1.428839000
C        3.722761000      2.056135000     -1.072609000
C        3.484842000      3.263095000     -1.714827000
C        4.751707000      1.909822000     -0.150339000
C        4.301360000      4.350215000     -1.424501000
H        2.683488000      3.338183000     -2.439892000
C        5.558063000      3.002183000      0.133204000
H        4.916519000      0.956095000      0.335938000
C        5.331342000      4.220051000     -0.501102000
H        4.132592000      5.297856000     -1.922711000
H        6.363754000      2.903855000      0.851293000
H        5.963773000      5.071040000     -0.274505000
H        1.125628000      1.611446000      0.143898000
F        0.160685000     -3.486566000      4.257485000
F        3.756460000     -4.672973000     -1.964941000

80
TSMn5-6¦Â_F
C        0.582476000      2.100944000     -1.839556000
C       -0.422200000      0.131784000     -2.554556000
C        0.364685000      0.111443000     -3.697550000
C        1.257052000      1.142982000     -3.883043000
C        1.386980000      2.161569000     -2.962529000
C        0.650768000      3.071112000     -0.729820000
C       -0.215479000      3.669148000      1.325704000
C        0.646021000      4.743157000      1.442093000
C        1.536650000      4.951862000      0.405852000
C        1.556829000      4.124480000     -0.695685000
H        0.294695000     -0.694953000     -4.414863000
H        2.123491000      2.936966000     -3.114852000
H       -0.929824000      3.449654000      2.107809000
H        0.626995000      5.391205000      2.307812000
H        2.267885000      4.300312000     -1.490442000
N       -0.317348000      1.118246000     -1.653754000
N       -0.221407000      2.843466000      0.272580000
Mn      -1.442636000      1.215300000      0.052134000
C       -1.443496000     -0.944415000     -2.304493000
H       -2.258483000     -0.825628000     -3.025050000
P       -2.193706000     -0.775728000     -0.610261000
C       -2.205827000      1.163219000      1.666575000
O       -2.711182000      1.095492000      2.701064000
H       -0.176590000      0.315404000      0.712522000
C       -2.771837000      2.172181000     -0.670638000
O       -3.614552000      2.818440000     -1.121851000
H       -1.002942000     -1.927340000     -2.480683000
C        1.303189000      0.098561000      1.277110000
H        1.635523000      1.032275000      0.834115000
C        0.880304000      0.177311000      2.699899000
C        1.162088000      1.324036000      3.439086000
C        0.204114000     -0.876376000      3.314408000
C        0.778773000      1.416098000      4.772758000
H        1.688506000      2.147512000      2.967173000
C       -0.179734000     -0.784141000      4.643129000
H       -0.047981000     -1.759429000      2.737478000
C        0.106995000      0.362402000      5.378280000
H        1.006478000      2.313603000      5.337881000
H       -0.714694000     -1.607021000      5.104430000
H       -0.198098000      0.435696000      6.416224000
C        1.900290000     -1.044310000      0.802812000
S        2.682148000     -1.049338000     -0.728259000
O        2.960857000      0.331851000     -1.134269000
O        1.981301000     -1.906491000     -1.697033000
C        4.256303000     -1.859020000     -0.419835000
C        5.119886000     -1.319554000      0.527327000
C        4.599781000     -2.984262000     -1.154248000
C        6.349984000     -1.923792000      0.739574000
H        4.824740000     -0.445911000      1.097467000
C        5.836336000     -3.581888000     -0.935343000
H        3.904116000     -3.378099000     -1.884820000
C        6.707943000     -3.053261000      0.007862000
H        7.031172000     -1.515224000      1.477077000
H        6.115973000     -4.462181000     -1.502781000
H        7.670364000     -3.523035000      0.177148000
H        1.788864000     -2.021916000      1.251289000
C       -1.698663000     -2.271999000      0.328132000
C       -2.461299000     -2.624979000      1.446355000
C       -0.561485000     -3.013087000      0.019798000
C       -2.097555000     -3.708038000      2.232148000
H       -3.346177000     -2.052538000      1.705016000
C       -0.200690000     -4.101795000      0.809699000
H        0.075471000     -2.738122000     -0.813170000
C       -0.964444000     -4.452234000      1.913907000
H       -2.698903000     -3.972073000      3.094993000
H        0.689934000     -4.668062000      0.558711000
H       -0.679829000     -5.299846000      2.527575000
C       -3.964663000     -1.159008000     -0.913622000
C       -4.341226000     -2.283309000     -1.654167000
C       -4.952160000     -0.343316000     -0.367496000
C       -5.681871000     -2.570006000     -1.862887000
H       -3.582564000     -2.945192000     -2.060524000
C       -6.297580000     -0.635238000     -0.570579000
H       -4.672317000      0.521787000      0.222236000
C       -6.662788000     -1.743324000     -1.321837000
H       -5.964083000     -3.442345000     -2.441915000
H       -7.057498000      0.008409000     -0.142059000
H       -7.711214000     -1.967448000     -1.484501000
F        2.027976000      1.153551000     -4.972636000
F        2.395056000      5.970942000      0.470256000

