2
N2
N       0.000000    0.000000   -0.003500
N       0.000000    0.000000    1.098800
100
A
Fe     -0.007300    0.146800   -0.003200
P      -0.037900    0.132100    2.238100
P       1.411600    0.132900   -1.739900
N       2.620500   -0.661100    2.229100
N       3.444600   -0.600200    0.009600
C       2.662300   -1.334500    0.962700
H       3.049000   -2.374200    1.078500
H       1.629300   -1.386200    0.573900
C       1.405100   -0.841900    2.984800
H       1.551600   -0.501100    4.012100
H       1.125500   -1.906900    3.044600
C       3.039600   -0.761500   -1.366000
H       2.937400   -1.827000   -1.633100
H       3.803600   -0.348000   -2.027400
C       3.864600   -0.370200    2.774300
C       4.952000   -0.212300    1.844500
C       4.740500   -0.314000    0.424400
C       5.813800   -0.098400   -0.442400
H       5.693800   -0.196700   -1.518900
C       7.088900    0.221400    0.061200
H       7.906700    0.375200   -0.645300
C       7.318600    0.327300    1.417700
H       8.309600    0.576200    1.798300
C       6.257000    0.123600    2.338800
C       6.453300    0.276300    3.737100
H       7.447600    0.526400    4.108300
C       5.393000    0.120800    4.606500
H       5.546200    0.235700    5.681200
C       4.104800   -0.201900    4.139800
H       3.311800   -0.342900    4.870500
C      -1.459300   -0.656800    3.178500
H      -1.155100   -0.730100    4.237800
C      -1.726200   -2.078200    2.647500
H      -0.829600   -2.710500    2.726000
H      -1.968200   -2.013700    1.574600
C      -2.880700   -2.758500    3.391600
H      -3.056200   -3.757000    2.960400
H      -2.590700   -2.921100    4.444000
C      -4.159400   -1.923900    3.339200
H      -4.955600   -2.406400    3.927700
H      -4.522100   -1.877800    2.298700
C      -3.906600   -0.505200    3.847400
H      -3.674400   -0.538500    4.926000
H      -4.817200    0.106000    3.744200
C      -2.753000    0.171500    3.098600
H      -2.597300    1.176600    3.510700
H      -3.031800    0.305500    2.043300
C       0.333000    1.800800    3.028100
H       1.411800    1.875300    2.795800
C      -0.352700    2.972500    2.306700
H      -0.208100    2.880600    1.220600
H      -1.440200    2.937100    2.472400
C       0.190000    4.319500    2.796100
H       1.251000    4.409200    2.506100
H      -0.341700    5.140300    2.289100
C       0.066700    4.464700    4.313400
H       0.515100    5.414600    4.644400
H      -1.000700    4.511900    4.589200
C       0.723800    3.289800    5.038300
H       0.572700    3.378400    6.126200
H       1.813800    3.317900    4.871500
C       0.175200    1.942700    4.550000
H      -0.887900    1.871400    4.826000
H       0.688100    1.131100    5.086100
C       0.962700   -0.727700   -3.346200
H       1.881300   -0.773700   -3.957900
C      -0.119300    0.018100   -4.146700
H      -1.024100    0.116300   -3.529100
H       0.204500    1.037900   -4.390400
C      -0.468900   -0.718000   -5.445100
H      -1.261400   -0.166600   -5.975500
H       0.409900   -0.719000   -6.113200
C      -0.909500   -2.157300   -5.182800
H      -1.865700   -2.150300   -4.632900
H      -1.099500   -2.680000   -6.133400
C       0.138000   -2.909500   -4.363300
H       1.053100   -3.038600   -4.966600
H      -0.219500   -3.922900   -4.120400
C       0.487000   -2.166900   -3.068600
H       1.246400   -2.742100   -2.519100
H      -0.402100   -2.126500   -2.418600
C       2.124500    1.823600   -2.168800
H       2.803600    1.963500   -1.306900
C       1.078000    2.947200   -2.089500
H       0.503900    2.858700   -1.156300
H       0.345800    2.843600   -2.904600
C       1.736100    4.328000   -2.173900
H       0.961300    5.110600   -2.149300
H       2.365800    4.484900   -1.281300
C       2.594800    4.470800   -3.430900
H       1.943000    4.448000   -4.321000
H       3.099700    5.449500   -3.441000
C       3.624400    3.344700   -3.530600
H       4.358200    3.444700   -2.713000
H       4.192700    3.428000   -4.470900
C       2.965200    1.961400   -3.448400
H       3.746300    1.188600   -3.504400
H       2.327100    1.818600   -4.333600
N      -1.663700    0.343900   -0.614700
N      -2.730800    0.446000   -1.009000
100
B
Fe       0.027907000      0.024850000     -0.007953000
P        0.029312000      0.008690000      2.230952000
P        1.175403000      0.011624000     -1.907693000
N        1.665193000      2.161453000      1.674934000
N        2.106276000      2.337879000     -0.647575000
C        2.480868000      1.701936000      0.580680000
H        3.560760000      1.866195000      0.808924000
H        2.300755000      0.620709000      0.466747000
C        1.437142000      1.181428000      2.713206000
H        1.243656000      1.669584000      3.670622000
H        2.348575000      0.582421000      2.856590000
C        2.235041000      1.590454000     -1.877156000
H        3.286748000      1.364233000     -2.136044000
H        1.839714000      2.218910000     -2.681176000
C        1.607051000      3.537200000      1.835108000
C        1.922906000      4.334990000      0.678672000
C        2.173316000      3.726125000     -0.599930000
C        2.435270000      4.533508000     -1.707536000
H        2.669294000      4.093774000     -2.674826000
C        2.432599000      5.936551000     -1.584088000
H        2.645967000      6.541473000     -2.467395000
C        2.175894000      6.547581000     -0.373905000
H        2.165866000      7.634808000     -0.289882000
C        1.901579000      5.765695000      0.780360000
C        1.568550000      6.369828000      2.021374000
H        1.558477000      7.457534000      2.096760000
C        1.233963000      5.582724000      3.104603000
H        0.960490000      6.047754000      4.053679000
C        1.246596000      4.177739000      3.022954000
H        0.983383000      3.609028000      3.911397000
C        0.330325000     -1.597273000      3.183842000
H       -0.313653000     -1.546714000      4.075947000
C        1.767114000     -1.844983000      3.668127000
H        2.088745000     -1.047930000      4.354322000
H        2.458945000     -1.826923000      2.809028000
C        1.902354000     -3.194684000      4.384391000
H        2.951869000     -3.347292000      4.683057000
H        1.315602000     -3.168027000      5.318526000
C        1.419407000     -4.358020000      3.519343000
H        1.487521000     -5.303646000      4.079736000
H        2.085398000     -4.464508000      2.645794000
C       -0.011814000     -4.122869000      3.038532000
H       -0.697207000     -4.149357000      3.903120000
H       -0.330352000     -4.935696000      2.366697000
C       -0.150030000     -2.778128000      2.319006000
H       -1.194233000     -2.624519000      2.009647000
H        0.441848000     -2.796532000      1.388350000
C       -1.456837000      0.770574000      3.092072000
H       -1.518464000      1.751146000      2.588230000
C       -2.742393000     -0.003262000      2.752497000
H       -2.810502000     -0.164769000      1.668600000
H       -2.705871000     -0.999648000      3.223396000
C       -3.989234000      0.733035000      3.252889000
H       -4.090485000      1.682629000      2.702106000
H       -4.887631000      0.140308000      3.018427000
C       -3.914908000      1.014060000      4.753591000
H       -4.791291000      1.595982000      5.079634000
H       -3.952260000      0.059291000      5.306116000
C       -2.626771000      1.753985000      5.114269000
H       -2.555567000      1.891156000      6.205335000
H       -2.648572000      2.764830000      4.673567000
C       -1.381032000      1.013397000      4.608162000
H       -1.303177000      0.051599000      5.141146000
H       -0.488340000      1.592711000      4.883322000
C        2.463912000     -1.291245000     -2.339283000
H        2.983744000     -0.946985000     -3.249199000
C        1.818097000     -2.655932000     -2.629666000
H        1.211817000     -2.956621000     -1.758453000
H        1.124966000     -2.584447000     -3.477069000
C        2.857479000     -3.741915000     -2.930089000
H        2.345883000     -4.703874000     -3.093006000
H        3.371464000     -3.500225000     -3.876323000
C        3.892367000     -3.869976000     -1.814243000
H        3.399775000     -4.240879000     -0.898984000
H        4.656016000     -4.616929000     -2.082171000
C        4.545351000     -2.519812000     -1.524478000
H        5.147068000     -2.209304000     -2.395808000
H        5.246660000     -2.604435000     -0.678971000
C        3.502602000     -1.439670000     -1.216245000
H        4.019735000     -0.487440000     -1.030629000
H        2.976881000     -1.699755000     -0.282039000
C        0.219349000      0.339015000     -3.498924000
H       -0.158338000      1.353740000     -3.276771000
C       -1.028692000     -0.541774000     -3.681851000
H       -1.609529000     -0.568843000     -2.750525000
H       -0.738035000     -1.579685000     -3.903964000
C       -1.899871000     -0.017309000     -4.828476000
H       -2.773946000     -0.674841000     -4.959188000
H       -2.296480000      0.974583000     -4.554740000
C       -1.115680000      0.087361000     -6.137127000
H       -0.837516000     -0.924908000     -6.477935000
H       -1.748034000      0.518183000     -6.929306000
C        0.152240000      0.925078000     -5.961470000
H       -0.127328000      1.973457000     -5.761603000
H        0.739242000      0.932369000     -6.894068000
C        1.021419000      0.409863000     -4.807254000
H        1.905878000      1.056663000     -4.702250000
H        1.398303000     -0.592508000     -5.065470000
N       -1.338912000      1.073874000     -0.435114000
N       -2.235823000      1.720478000     -0.715626000
100
C
Fe      0.016100    0.000500    0.018200
H       0.039300   -0.024000    1.555000
H       0.047000    0.044900   -1.519100
P      -0.244300    2.102800   -0.194400
P       0.685500   -2.011700    0.143200
N      -1.712300   -0.430000    0.034100
N      -2.798600   -0.733400    0.060600
N       2.367400    1.614200   -0.344800
N       2.798500   -0.469000    0.554200
C       1.838600    0.406500    0.075500
C       1.421600    2.615100   -0.797200
H       1.415000    2.667300   -1.895500
H       1.721400    3.597800   -0.411500
C       2.343600   -1.797400    0.915300
H       2.242900   -1.887000    2.007000
H       3.077900   -2.539500    0.573300
C       3.728200    1.927300   -0.422400
C       4.639800    1.043200    0.212800
C       4.144800   -0.164000    0.772000
C       5.015300   -1.004000    1.468600
H       4.660800   -1.914900    1.943700
C       6.381400   -0.669800    1.567200
H       7.043400   -1.342700    2.114900
C       6.893700    0.470100    0.978700
H       7.957700    0.699600    1.043200
C       6.033000    1.361000    0.284500
C       6.486900    2.550700   -0.343700
H       7.546000    2.806200   -0.298600
C       5.592500    3.367000   -1.008600
H       5.948500    4.270700   -1.506100
C       4.214100    3.073900   -1.053200
H       3.549400    3.749200   -1.585200
C      -0.526000    3.205000    1.309200
H      -1.523800    2.877300    1.652500
C       0.461200    2.872900    2.439800
H       0.473100    1.787600    2.606900
H       1.482200    3.159400    2.138200
C       0.106200    3.612100    3.733100
H      -0.867000    3.247600    4.104400
H       0.846100    3.368600    4.512200
C       0.036400    5.124100    3.521300
H       1.044700    5.505500    3.284600
H      -0.277400    5.630300    4.448000
C      -0.916500    5.474800    2.379600
H      -0.907600    6.560400    2.190700
H      -1.948700    5.220200    2.675000
C      -0.570500    4.726000    1.084800
H      -1.302300    4.999200    0.313000
H       0.410300    5.079300    0.724500
C      -1.367200    2.875500   -1.488700
H      -1.011100    3.916200   -1.591800
C      -2.846300    2.922400   -1.061700
H      -3.224600    1.896800   -0.946200
H      -2.966200    3.409400   -0.084600
C      -3.703600    3.658600   -2.098100
H      -3.400700    4.719300   -2.137400
H      -4.756900    3.649000   -1.775500
C      -3.568900    3.040100   -3.489100
H      -4.147300    3.621300   -4.224700
H      -4.004300    2.026700   -3.478100
C      -2.102800    2.952300   -3.911900
H      -1.701800    3.970300   -4.058500
H      -2.015900    2.442200   -4.884500
C      -1.255800    2.212000   -2.870600
H      -1.587400    1.166500   -2.797100
H      -0.211500    2.171000   -3.211400
C       1.056100   -3.012600   -1.401400
H       1.535400   -3.947600   -1.066600
C       2.040400   -2.296600   -2.338800
H       1.619100   -1.318300   -2.614400
H       2.992400   -2.096300   -1.826800
C       2.317700   -3.117000   -3.603400
H       3.002400   -2.556100   -4.259500
H       2.844000   -4.048200   -3.330200
C       1.031200   -3.466000   -4.350700
H       1.254700   -4.093700   -5.228000
H       0.571500   -2.540400   -4.736700
C       0.040700   -4.174100   -3.427600
H      -0.907500   -4.365000   -3.955200
H       0.444800   -5.162900   -3.149100
C      -0.236400   -3.361400   -2.158300
H      -0.747900   -2.423700   -2.426500
H      -0.929800   -3.924300   -1.516400
C      -0.168500   -3.262100    1.256000
H      -1.120600   -3.438100    0.726300
C       0.534000   -4.621900    1.426400
H       1.503200   -4.477200    1.932400
H       0.753500   -5.084400    0.454800
C      -0.316200   -5.597500    2.250900
H      -1.230900   -5.842300    1.684500
H       0.232200   -6.544800    2.377800
C      -0.704800   -5.017500    3.609400
H       0.200800   -4.900100    4.229200
H      -1.361900   -5.717800    4.149000
C      -1.386400   -3.659600    3.447200
H      -1.605300   -3.220200    4.433400
H      -2.359800   -3.793500    2.945400
C      -0.531600   -2.682500    2.633400
H       0.387900   -2.459800    3.199200
H      -1.054700   -1.726900    2.513900
100
D
Fe      -0.002782000      0.008997000     -0.010858000
P       -0.011517000      0.000586000      2.139826000
P        0.699051000      0.004523000     -2.045162000
N        0.616290000      2.488968000      1.300055000
N        1.020650000      2.490581000     -1.043447000
C        1.011564000      1.682093000      0.161622000
H        2.026679000      1.265677000      0.334800000
H        1.198374000     -0.927009000      0.198734000
C        0.276996000      1.791511000      2.516346000
H       -0.662362000      2.201371000      2.921037000
H        1.045365000      1.926854000      3.297485000
C        1.131172000      1.789800000     -2.299501000
H        2.132448000      1.904107000     -2.750982000
H        0.409587000      2.212412000     -3.016761000
C        0.852251000      3.848723000      1.386145000
C        1.219271000      4.553152000      0.199180000
C        1.287632000      3.848314000     -1.041082000
C        1.592876000      4.561345000     -2.207621000
H        1.649540000      4.062443000     -3.171706000
C        1.839864000      5.947202000     -2.151870000
H        2.082013000      6.470638000     -3.078990000
C        1.783434000      6.643695000     -0.961588000
H        1.971967000      7.717367000     -0.932165000
C        1.456747000      5.963774000      0.242128000
C        1.336397000      6.645240000      1.482706000
H        1.522505000      7.719072000      1.520284000
C        0.967369000      5.950099000      2.616678000
H        0.863186000      6.475089000      3.568359000
C        0.720557000      4.563688000      2.583519000
H        0.432380000      4.065816000      3.505619000
C        1.287910000     -0.866998000      3.172401000
H        1.082766000     -0.572164000      4.215832000
C        2.714611000     -0.410583000      2.825939000
H        2.819639000      0.678378000      2.930441000
H        2.913950000     -0.644981000      1.769791000
C        3.763035000     -1.101101000      3.704671000
H        4.768250000     -0.760310000      3.410032000
H        3.625692000     -0.788993000      4.754334000
C        3.666328000     -2.622473000      3.609542000
H        4.393867000     -3.097812000      4.286104000
H        3.934973000     -2.941211000      2.587899000
C        2.251042000     -3.098231000      3.933181000
H        2.037300000     -2.904382000      4.998501000
H        2.170894000     -4.188388000      3.795867000
C        1.193964000     -2.397963000      3.070995000
H        0.199247000     -2.750137000      3.373422000
H        1.323105000     -2.689740000      2.016371000
C       -1.647652000     -0.278420000      3.023165000
H       -2.219873000      0.577300000      2.622004000
C       -2.406679000     -1.538845000      2.575587000
H       -2.428427000     -1.596361000      1.477538000
H       -1.891454000     -2.444932000      2.927937000
C       -3.836869000     -1.539649000      3.128400000
H       -4.400088000     -0.706998000      2.674614000
H       -4.351488000     -2.464892000      2.824349000
C       -3.855825000     -1.398226000      4.651275000
H       -4.893543000     -1.348207000      5.016477000
H       -3.409343000     -2.298768000      5.106884000
C       -3.076562000     -0.164030000      5.107674000
H       -3.048912000     -0.113675000      6.207910000
H       -3.599513000      0.745719000      4.767471000
C       -1.645803000     -0.158634000      4.554059000
H       -1.092102000     -1.003317000      4.993649000
H       -1.129467000      0.758144000      4.877787000
C        2.246637000     -0.890661000     -2.602460000
H        2.401643000     -0.586926000     -3.651953000
C        2.085517000     -2.418892000     -2.555042000
H        1.855171000     -2.716417000     -1.519384000
H        1.236492000     -2.742423000     -3.170794000
C        3.348498000     -3.147055000     -3.029831000
H        3.198877000     -4.234899000     -2.940944000
H        3.504343000     -2.942687000     -4.103223000
C        4.587922000     -2.713666000     -2.249519000
H        4.492797000     -3.042141000     -1.200470000
H        5.486335000     -3.208232000     -2.651102000
C        4.751428000     -1.195277000     -2.289067000
H        4.979042000     -0.877253000     -3.321060000
H        5.610522000     -0.884973000     -1.673377000
C        3.489805000     -0.475410000     -1.799792000
H        3.652233000      0.610246000     -1.851712000
H        3.321282000     -0.716766000     -0.739718000
C       -0.569401000     -0.246478000     -3.408620000
H       -1.212705000      0.631038000     -3.217349000
C       -1.469542000     -1.478932000     -3.218962000
H       -1.838554000     -1.520792000     -2.184053000
H       -0.897640000     -2.403492000     -3.387450000
C       -2.650796000     -1.443600000     -4.195347000
H       -3.267060000     -2.347274000     -4.065159000
H       -3.298250000     -0.586503000     -3.945666000
C       -2.183616000     -1.325488000     -5.646954000
H       -1.648133000     -2.246875000     -5.933908000
H       -3.050707000     -1.248444000     -6.321467000
C       -1.257690000     -0.123664000     -5.840324000
H       -1.829627000      0.807409000     -5.689492000
H       -0.880393000     -0.093165000     -6.874997000
C       -0.077283000     -0.151638000     -4.860430000
H        0.543591000      0.745001000     -5.010519000
H        0.559524000     -1.018810000     -5.096412000
N       -1.545549000      0.824736000     -0.266709000
N       -2.578436000      1.263770000     -0.434919000
100
TSD_E
Fe      -0.004779000     -0.008948000     -0.000901000
P        0.007992000      0.000423000      2.149576000
P        0.537786000     -0.001175000     -2.081154000
N        0.475192000      2.545994000      1.254312000
N        0.773251000      2.543954000     -1.099749000
C        0.691127000      1.768179000      0.086206000
H        1.592684000      1.067884000      0.201599000
H        1.094256000     -1.128221000      0.138623000
C        0.172811000      1.830929000      2.477553000
H       -0.799153000      2.181293000      2.859323000
H        0.923812000      2.049026000      3.253510000
C        0.790763000      1.827323000     -2.358504000
H        1.716423000      2.040906000     -2.915929000
H       -0.048763000      2.181968000     -2.976946000
C        0.551137000      3.928882000      1.308817000
C        0.771248000      4.644032000      0.094178000
C        0.864323000      3.926763000     -1.135410000
C        1.028095000      4.639884000     -2.327927000
H        1.090379000      4.127994000     -3.284311000
C        1.121127000      6.045435000     -2.306784000
H        1.255496000      6.572288000     -3.253298000
C        1.043660000      6.757033000     -1.126686000
H        1.112154000      7.845238000     -1.124660000
C        0.854752000      6.072784000      0.103491000
C        0.726927000      6.759341000      1.340219000
H        0.794514000      7.847521000      1.353787000
C        0.502267000      6.049887000      2.502654000
H        0.392386000      6.578632000      3.451284000
C        0.406415000      4.644411000      2.502261000
H        0.222717000      4.135305000      3.444244000
C        1.407572000     -0.695366000      3.182445000
H        1.236574000     -0.323066000      4.207293000
C        2.776601000     -0.179176000      2.711127000
H        2.809855000      0.919960000      2.713571000
H        2.929547000     -0.496627000      1.668480000
C        3.919111000     -0.720765000      3.577220000
H        4.880143000     -0.342999000      3.193401000
H        3.819556000     -0.329051000      4.604182000
C        3.922580000     -2.248392000      3.613899000
H        4.720597000     -2.615265000      4.278483000
H        4.150847000     -2.635777000      2.606502000
C        2.565196000     -2.784277000      4.065135000
H        2.399967000     -2.512937000      5.122212000
H        2.553967000     -3.885106000      4.023532000
C        1.415968000     -2.231679000      3.213853000
H        0.466376000     -2.618355000      3.604941000
H        1.504942000     -2.603935000      2.180813000
C       -1.576476000     -0.357610000      3.088638000
H       -2.227598000      0.423001000      2.656249000
C       -2.233780000     -1.702279000      2.734241000
H       -2.274149000     -1.822569000      1.643183000
H       -1.631875000     -2.538083000      3.120776000
C       -3.642890000     -1.790244000      3.330649000
H       -4.286539000     -1.035623000      2.848482000
H       -4.083916000     -2.771412000      3.093865000
C       -3.635245000     -1.563833000      4.843432000
H       -4.663210000     -1.580696000      5.238230000
H       -3.100302000     -2.395175000      5.334036000
C       -2.953771000     -0.243797000      5.206494000
H       -2.901678000     -0.127421000      6.300941000
H       -3.562241000      0.596943000      4.832452000
C       -1.543927000     -0.148193000      4.609934000
H       -0.906403000     -0.913844000      5.079550000
H       -1.103470000      0.827217000      4.867709000
C        2.139722000     -0.715579000     -2.738129000
H        2.223966000     -0.359372000     -3.779639000
C        2.142191000     -2.251912000     -2.745313000
H        1.980809000     -2.608046000     -1.715409000
H        1.308848000     -2.640218000     -3.344635000
C        3.456451000     -2.820754000     -3.292731000
H        3.427634000     -3.920902000     -3.242225000
H        3.547906000     -2.562630000     -4.361964000
C        4.672946000     -2.285746000     -2.538981000
H        4.653890000     -2.662199000     -1.502137000
H        5.602457000     -2.664664000     -2.992316000
C        4.673201000     -0.757957000     -2.519175000
H        4.827135000     -0.376495000     -3.543322000
H        5.516803000     -0.381463000     -1.918955000
C        3.360420000     -0.199901000     -1.958730000
H        3.402781000      0.898952000     -1.966753000
H        3.257152000     -0.502867000     -0.905672000
C       -0.767387000     -0.348438000     -3.383382000
H       -1.498430000      0.438474000     -3.124934000
C       -1.509052000     -1.685454000     -3.211431000
H       -1.810849000     -1.817829000     -2.163757000
H       -0.844619000     -2.527535000     -3.456744000
C       -2.736440000     -1.742157000     -4.127542000
H       -3.238203000     -2.716119000     -4.013297000
H       -3.463824000     -0.978939000     -3.804001000
C       -2.364560000     -1.507864000     -5.592914000
H       -1.748811000     -2.350627000     -5.951745000
H       -3.269756000     -1.497102000     -6.220243000
C       -1.585121000     -0.203693000     -5.771289000
H       -2.246238000      0.651062000     -5.549434000
H       -1.267535000     -0.087487000     -6.819978000
C       -0.360455000     -0.141574000     -4.850343000
H        0.153695000      0.821841000     -4.990467000
H        0.353479000     -0.923835000     -5.153210000
N       -1.672439000      0.430813000     -0.212440000
N       -2.779943000      0.659078000     -0.353270000
100
E
Fe     -0.057300    0.017200   -0.104300
H       0.015500   -0.015300    1.387000
H       1.449200   -0.013100    0.200800
P      -0.242500   -2.033900    0.366900
P      -0.264900    2.115800    0.177500
N      -2.725300   -0.988400    0.322500
N      -2.641300    1.165100   -0.535500
C      -1.931000    0.053100   -0.118500
C      -2.026600   -2.133200    0.882900
H      -2.504300   -3.064400    0.552300
H      -2.087700   -2.095700    1.981300
C      -1.865200    2.382300   -0.735200
H      -2.448200    3.239700   -0.371200
H      -1.649900    2.542900   -1.801500
C      -4.123600   -0.972600    0.374700
C      -4.788000    0.120700   -0.248500
C      -4.019400    1.203300   -0.757300
C      -4.658000    2.253400   -1.418100
H      -4.087500    3.071600   -1.850700
C      -6.061900    2.252400   -1.540400
H      -6.541300    3.082700   -2.061900
C      -6.833300    1.238100   -1.006600
H      -7.920400    1.264800   -1.088200
C      -6.216000    0.144700   -0.342900
C      -6.950500   -0.921700    0.240500
H      -8.038800   -0.917400    0.173400
C      -6.288600   -1.942500    0.893800
H      -6.858200   -2.749000    1.358700
C      -4.881100   -1.983200    0.969100
H      -4.407200   -2.809600    1.491800
C       0.663500   -2.850500    1.801700
H       1.627400   -3.119900    1.337400
C       0.990500   -1.896900    2.959700
H       1.481100   -0.997900    2.566400
H       0.057700   -1.561100    3.442900
C       1.885700   -2.567400    4.008100
H       2.870100   -2.780600    3.557000
H       2.071200   -1.865100    4.836300
C       1.281600   -3.867300    4.537400
H       0.365300   -3.639700    5.108800
H       1.973800   -4.354800    5.242100
C       0.937400   -4.816000    3.390600
H       0.445300   -5.723500    3.775800
H       1.867000   -5.151000    2.899600
C       0.032400   -4.144200    2.350200
H      -0.182500   -4.863800    1.548300
H      -0.932700   -3.912200    2.829900
C      -0.126400   -3.399900   -0.924200
H      -0.361300   -4.339600   -0.395500
C       1.296500   -3.528100   -1.497100
H       1.576400   -2.590500   -1.998000
H       2.032100   -3.679100   -0.693800
C       1.399800   -4.688600   -2.492500
H       1.243400   -5.643100   -1.960300
H       2.420000   -4.727600   -2.906500
C       0.374100   -4.562900   -3.618900
H       0.433100   -5.434400   -4.290100
H       0.613600   -3.677900   -4.231400
C      -1.040800   -4.420000   -3.058600
H      -1.332500   -5.359800   -2.557700
H      -1.762600   -4.268900   -3.877000
C      -1.149800   -3.257800   -2.064200
H      -0.988800   -2.310100   -2.594000
H      -2.175700   -3.222600   -1.670300
C       0.871900    3.440600   -0.515200
H       0.361600    4.405700   -0.356200
C       1.158900    3.318500   -2.019600
H       1.651200    2.359300   -2.222100
H       0.229200    3.322800   -2.605500
C       2.064100    4.455300   -2.507000
H       2.253100    4.334200   -3.585300
H       1.543800    5.421600   -2.387900
C       3.383500    4.488300   -1.736600
H       4.003400    5.336300   -2.068200
H       3.956600    3.573400   -1.963100
C       3.135600    4.568700   -0.231300
H       4.089600    4.514300    0.317200
H       2.694100    5.550500    0.013300
C       2.202300    3.456800    0.260800
H       2.689900    2.476600    0.140300
H       2.031900    3.585200    1.338800
C      -0.605300    2.773900    1.912900
H       0.336600    2.524100    2.432700
C      -0.845600    4.286800    2.058600
H      -1.769200    4.570900    1.527100
H      -0.032600    4.869500    1.607400
C      -0.975400    4.702600    3.530600
H      -0.005900    4.547200    4.034400
H      -1.181900    5.783500    3.587200
C      -2.057600    3.913600    4.264100
H      -3.045900    4.176600    3.849700
H      -2.080600    4.194900    5.328800
C      -1.832300    2.410800    4.108400
H      -2.652000    1.849200    4.584300
H      -0.907600    2.119800    4.636000
C      -1.725100    2.006700    2.634900
H      -2.690000    2.209200    2.144900
H      -1.546100    0.927900    2.553700
N       0.301200    0.013200   -1.852400
N       0.542700   -0.006600   -2.955700
100
TSE-F
Fe       0.344952000      0.462699000      0.074029000
P        0.156630000      0.312242000      2.215504000
P        1.041250000      0.124772000     -1.921590000
N        1.527294000     -1.813588000      1.465185000
N        1.127161000     -2.203251000     -0.782650000
C        1.042150000     -1.272316000      0.267265000
H       -1.033726000      0.181886000     -0.641414000
H       -1.230082000      0.682308000      0.095844000
C        1.441963000     -0.944432000      2.612309000
H        2.395015000     -0.412672000      2.772237000
H        1.218020000     -1.532910000      3.511881000
C        0.762155000     -1.687181000     -2.082457000
H       -0.293919000     -1.893822000     -2.316008000
H        1.389678000     -2.148809000     -2.855807000
C        2.173606000     -3.037176000      1.613490000
C        2.078443000     -3.967940000      0.541975000
C        1.466541000     -3.547790000     -0.670542000
C        1.278300000     -4.476922000     -1.697146000
H        0.767915000     -4.202750000     -2.617433000
C        1.752456000     -5.795595000     -1.544495000
H        1.597740000     -6.502033000     -2.362124000
C        2.415489000     -6.201646000     -0.401902000
H        2.801652000     -7.217534000     -0.313353000
C        2.594730000     -5.294224000      0.676224000
C        3.264243000     -5.640808000      1.879978000
H        3.663584000     -6.648578000      1.997759000
C        3.410970000     -4.700842000      2.882471000
H        3.946377000     -4.962146000      3.797117000
C        2.871505000     -3.403655000      2.768674000
H        3.012803000     -2.703299000      3.588083000
C       -1.404231000     -0.388292000      3.009991000
H       -1.240562000     -0.296771000      4.097621000
C       -1.632165000     -1.875388000      2.687996000
H       -0.767872000     -2.485069000      2.982601000
H       -1.739286000     -1.994159000      1.598561000
C       -2.880128000     -2.424796000      3.389328000
H       -3.019384000     -3.481140000      3.109320000
H       -2.718300000     -2.413049000      4.481178000
C       -4.132104000     -1.615349000      3.056154000
H       -4.998022000     -1.997353000      3.619657000
H       -4.373796000     -1.741976000      1.987143000
C       -3.913915000     -0.132541000      3.350468000
H       -3.809892000      0.014182000      4.439501000
H       -4.794122000      0.453952000      3.041932000
C       -2.667600000      0.408510000      2.641296000
H       -2.551887000      1.474412000      2.872132000
H       -2.820969000      0.347069000      1.552756000
C        0.706535000      1.701664000      3.360182000
H        1.637248000      2.009515000      2.850908000
C       -0.216352000      2.931925000      3.390034000
H       -0.514973000      3.225611000      2.376825000
H       -1.137006000      2.685581000      3.940639000
C        0.462871000      4.109935000      4.097155000
H        1.345054000      4.422329000      3.514443000
H       -0.220137000      4.973983000      4.113180000
C        0.884988000      3.742198000      5.519691000
H        1.426482000      4.578452000      5.989397000
H       -0.016148000      3.571818000      6.133747000
C        1.748059000      2.480710000      5.534057000
H        1.977661000      2.184998000      6.570469000
H        2.716166000      2.694254000      5.050044000
C        1.073168000      1.311196000      4.803864000
H        0.164035000      1.024270000      5.356615000
H        1.744845000      0.441809000      4.832841000
C        0.248293000      0.827322000     -3.469594000
H        0.737463000      0.303444000     -4.309082000
C        0.514515000      2.335246000     -3.625733000
H        0.062530000      2.873601000     -2.779830000
H        1.590164000      2.549150000     -3.586742000
C       -0.061202000      2.877002000     -4.938207000
H        0.125631000      3.960798000     -5.000054000
H        0.473410000      2.420600000     -5.789226000
C       -1.556100000      2.587970000     -5.063788000
H       -2.102002000      3.158496000     -4.293546000
H       -1.935129000      2.935531000     -6.037761000
C       -1.842193000      1.097596000     -4.883393000
H       -1.411064000      0.536536000     -5.730445000
H       -2.927484000      0.909709000     -4.908088000
C       -1.262212000      0.558061000     -3.570237000
H       -1.480687000     -0.516985000     -3.499132000
H       -1.775552000      1.037328000     -2.722535000
C        2.900722000      0.167806000     -2.241411000
H        3.194848000     -0.720325000     -1.652737000
C        3.637251000      1.355127000     -1.604214000
H        3.316344000      1.463573000     -0.560423000
H        3.372634000      2.294314000     -2.113522000
C        5.155701000      1.160198000     -1.668201000
H        5.658768000      2.041267000     -1.238910000
H        5.437535000      0.302100000     -1.033866000
C        5.643290000      0.913772000     -3.096141000
H        5.482667000      1.824519000     -3.698513000
H        6.728128000      0.723287000     -3.104791000
C        4.897246000     -0.254645000     -3.740594000
H        5.160535000     -1.190915000     -3.219806000
H        5.215058000     -0.381956000     -4.788054000
C        3.376584000     -0.057865000     -3.685199000
H        2.883956000     -0.931417000     -4.139027000
H        3.111564000      0.810699000     -4.307978000
N        0.720203000      2.199829000      0.048807000
N        0.972245000      3.306604000      0.044435000
100
F
Fe      -0.385481000     -0.556271000     -0.075012000
P       -0.124586000     -0.230716000      2.032821000
P        0.478510000     -0.128691000     -1.989041000
N        1.752105000     -2.003584000      1.264625000
N        1.729449000     -2.242323000     -1.034796000
C        1.142355000     -1.637643000      0.072881000
H       -1.131314000     -1.690826000     -0.815101000
H       -1.292646000     -1.779956000      0.168955000
C        1.292264000     -1.340924000      2.464779000
H        2.120425000     -0.756898000      2.892752000
H        0.997793000     -2.089291000      3.213699000
C        1.291710000     -1.752756000     -2.326087000
H        0.567073000     -2.441510000     -2.784434000
H        2.161599000     -1.674775000     -2.992543000
C        2.788035000     -2.929613000      1.407486000
C        3.211893000     -3.635704000      0.248839000
C        2.636314000     -3.300757000     -1.005725000
C        3.004770000     -4.020753000     -2.144160000
H        2.552901000     -3.814280000     -3.110818000
C        3.969014000     -5.043671000     -2.044328000
H        4.240971000     -5.592864000     -2.947418000
C        4.573035000     -5.355759000     -0.841646000
H        5.329134000     -6.139403000     -0.785331000
C        4.208130000     -4.658259000      0.340212000
C        4.787336000     -4.927731000      1.608491000
H        5.546719000     -5.705598000      1.693141000
C        4.389069000     -4.206164000      2.716546000
H        4.842008000     -4.409052000      3.688572000
C        3.393864000     -3.210868000      2.634939000
H        3.109651000     -2.683042000      3.540816000
C       -1.397499000     -0.820321000      3.296759000
H       -0.868260000     -0.794613000      4.265682000
C       -1.837044000     -2.270308000      3.039975000
H       -0.972614000     -2.944856000      2.952861000
H       -2.355315000     -2.319288000      2.070208000
C       -2.772013000     -2.782288000      4.140570000
H       -3.079599000     -3.814840000      3.910123000
H       -2.224853000     -2.828466000      5.098216000
C       -3.999662000     -1.885240000      4.297307000
H       -4.628322000     -2.234258000      5.131802000
H       -4.619328000     -1.957258000      3.387512000
C       -3.590735000     -0.428812000      4.512457000
H       -3.095768000     -0.330229000      5.494270000
H       -4.482371000      0.217345000      4.550138000
C       -2.642941000      0.072885000      3.416071000
H       -2.363682000      1.110783000      3.635289000
H       -3.174187000      0.090114000      2.452796000
C        0.543549000      1.384924000      2.765476000
H        1.529912000      1.406534000      2.264717000
C       -0.188723000      2.658338000      2.314971000
H       -0.340335000      2.639788000      1.228550000
H       -1.190715000      2.705938000      2.766076000
C        0.591033000      3.915480000      2.717652000
H        1.547606000      3.942316000      2.168323000
H        0.031321000      4.812867000      2.409331000
C        0.871626000      3.955660000      4.220213000
H        1.478420000      4.839058000      4.474596000
H       -0.081373000      4.065696000      4.765579000
C        1.573456000      2.680121000      4.687131000
H        1.710715000      2.696517000      5.780485000
H        2.584896000      2.636303000      4.247911000
C        0.793151000      1.422349000      4.282597000
H       -0.168718000      1.417471000      4.818536000
H        1.342365000      0.530254000      4.621798000
C       -0.502858000      0.112135000     -3.573143000
H        0.215942000     -0.091702000     -4.387543000
C       -1.033998000      1.544933000     -3.763310000
H       -1.731181000      1.788459000     -2.949164000
H       -0.218576000      2.276565000     -3.705207000
C       -1.754145000      1.703571000     -5.107989000
H       -2.144197000      2.730249000     -5.194641000
H       -1.027036000      1.577776000     -5.929065000
C       -2.885733000      0.690457000     -5.272925000
H       -3.679751000      0.909360000     -4.539312000
H       -3.345331000      0.787788000     -6.269233000
C       -2.380496000     -0.735404000     -5.056400000
H       -1.687212000     -1.007224000     -5.871271000
H       -3.217343000     -1.449997000     -5.109464000
C       -1.666296000     -0.885142000     -3.708256000
H       -1.320634000     -1.922621000     -3.597287000
H       -2.384780000     -0.713684000     -2.893380000
C        1.988332000      0.997019000     -2.159692000
H        2.696134000      0.429724000     -1.525948000
C        1.815034000      2.360176000     -1.478559000
H        1.373259000      2.206333000     -0.485157000
H        1.107237000      2.985852000     -2.044166000
C        3.152875000      3.098304000     -1.370838000
H        2.998916000      4.087567000     -0.910697000
H        3.821881000      2.540078000     -0.693214000
C        3.828223000      3.248963000     -2.735078000
H        3.222019000      3.919238000     -3.368411000
H        4.812296000      3.731564000     -2.625751000
C        3.979009000      1.897004000     -3.434078000
H        4.691308000      1.271302000     -2.869634000
H        4.411735000      2.031722000     -4.438547000
C        2.638141000      1.158073000     -3.541957000
H        2.800333000      0.182971000     -4.025980000
H        1.971876000      1.728419000     -4.207251000
N       -1.749956000      0.584647000     -0.205364000
N       -2.642971000      1.274718000     -0.290829000
98
C'
Fe     -0.051300    0.001500    0.061900
P      -0.161300   -2.108100   -0.116300
P      -0.201000    2.116500    0.110500
N      -2.501500   -1.064900   -0.779500
N      -2.632000    1.073200    0.127300
C      -1.800800    0.002300   -0.211800
C      -1.725100   -2.249900   -1.084700
H      -1.485400   -2.290100   -2.157000
H      -2.309800   -3.143300   -0.828300
C      -1.962600    2.250400    0.640000
H      -1.980300    2.259900    1.740700
H      -2.467900    3.153600    0.272400
C      -3.851100   -1.056200   -1.123600
C      -4.654500   -0.000000   -0.613300
C      -4.024300    1.059600    0.095100
C      -4.813200    2.053300    0.680100
H      -4.368000    2.849100    1.271800
C      -6.212400    2.028200    0.510900
H      -6.806500    2.818900    0.972900
C      -6.837200    1.041800   -0.228000
H      -7.918500    1.051300   -0.368000
C      -6.071500   -0.004400   -0.807700
C      -6.646900   -1.054800   -1.571400
H      -7.725900   -1.070500   -1.727700
C      -5.841000   -2.038000   -2.112200
H      -6.284100   -2.832800   -2.715000
C      -4.447900   -2.055300   -1.897100
H      -3.856100   -2.851000   -2.342300
C      -0.452600   -3.220300    1.380500
H       0.470400   -3.066800    1.967600
C      -1.608000   -2.685900    2.242400
H      -1.461200   -1.611900    2.419800
H      -2.561000   -2.793000    1.699200
C      -1.717000   -3.442700    3.569500
H      -0.812800   -3.252300    4.172900
H      -2.566400   -3.049300    4.150600
C      -1.876000   -4.946800    3.349200
H      -2.846800   -5.142200    2.862400
H      -1.899200   -5.479000    4.313500
C      -0.751700   -5.494800    2.471600
H      -0.911400   -6.565500    2.265200
H       0.204100   -5.424100    3.018800
C      -0.621700   -4.729900    1.146300
H       0.225900   -5.147400    0.585500
H      -1.522900   -4.915800    0.537900
C       1.108800   -3.085500   -1.096400
H       0.740000   -4.123000   -1.154100
C       2.447200   -3.088400   -0.332000
H       2.795100   -2.047000   -0.223200
H       2.320300   -3.480800    0.687100
C       3.522200   -3.906300   -1.054900
H       3.228300   -4.969900   -1.058900
H       4.468700   -3.848700   -0.493900
C       3.724500   -3.431800   -2.492700
H       4.458900   -4.071200   -3.007600
H       4.148400   -2.413300   -2.483800
C       2.400200   -3.419500   -3.255600
H       2.042200   -4.456100   -3.381900
H       2.548000   -3.018000   -4.270900
C       1.331100   -2.591300   -2.533200
H       1.627300   -1.532800   -2.508100
H       0.397200   -2.631800   -3.111900
C      -0.089100    3.163700   -1.447600
H      -0.260000    4.213100   -1.151200
C      -1.147600    2.781000   -2.492900
H      -1.039000    1.711100   -2.728100
H      -2.162200    2.913600   -2.091500
C      -1.010800    3.606900   -3.777400
H      -1.766300    3.274800   -4.507400
H      -1.236100    4.665200   -3.558600
C       0.390100    3.502800   -4.377600
H       0.475100    4.144400   -5.269100
H       0.564200    2.468000   -4.718000
C       1.453700    3.879300   -3.347300
H       2.462400    3.739700   -3.768500
H       1.364500    4.952600   -3.105300
C       1.316400    3.052900   -2.063700
H       1.513900    1.991700   -2.285300
H       2.089800    3.371900   -1.348200
C       0.722800    3.219800    1.324600
H       1.621700    3.502700    0.750200
C       0.009200    4.523500    1.724300
H      -0.896600    4.286200    2.305100
H      -0.323800    5.085200    0.839700
C       0.915100    5.416800    2.580400
H       1.772200    5.753200    1.971800
H       0.367100    6.326900    2.873200
C       1.426800    4.681400    3.819200
H       0.577600    4.468000    4.490900
H       2.117200    5.325000    4.387000
C       2.112100    3.368600    3.439300
H       2.416000    2.820700    4.345400
H       3.041200    3.590500    2.885800
C       1.212600    2.476900    2.576500
H       0.349300    2.137300    3.169900
H       1.750400    1.562900    2.287700
H      -0.188600    0.096500    1.600800
H       0.369800   -0.071200   -1.428000
98
TSC'_E'
Fe     -0.086200    0.008500    0.138400
H      -0.346300    0.054600    1.622700
P      -0.521700   -2.061400   -0.105800
P       0.158800    2.098400    0.148100
N      -2.818600   -0.676200    0.010600
N      -2.407000    1.548300    0.564000
C      -1.843200    0.305400    0.232300
C      -2.356600   -2.015700   -0.291600
H      -2.633100   -2.289600   -1.319300
H      -2.851000   -2.730600    0.381100
C      -1.481100    2.640500    0.789700
H      -1.397100    2.852900    1.866800
H      -1.852400    3.547400    0.292200
C      -4.199200   -0.482300    0.033900
C      -4.689800    0.777000    0.474900
C      -3.757100    1.801700    0.792400
C      -4.229800    3.020000    1.290800
H      -3.547100    3.814400    1.579500
C      -5.615400    3.233900    1.432600
H      -5.955600    4.196000    1.820200
C      -6.538100    2.265800    1.088300
H      -7.607600    2.452700    1.189400
C      -6.096400    1.006400    0.603800
C      -6.990700   -0.036700    0.245500
H      -8.064800    0.127100    0.338000
C      -6.496500   -1.241100   -0.215000
H      -7.185300   -2.038800   -0.498900
C      -5.111900   -1.480000   -0.323400
H      -4.778000   -2.447500   -0.687400
C      -0.233000   -3.284400    1.306200
H       0.865700   -3.265400    1.417900
C      -0.824400   -2.757500    2.623800
H      -0.494300   -1.723800    2.788900
H      -1.923800   -2.720200    2.549900
C      -0.442700   -3.642200    3.813800
H       0.648400   -3.589900    3.972100
H      -0.908000   -3.246700    4.730700
C      -0.854200   -5.097300    3.592900
H      -1.955500   -5.165000    3.569400
H      -0.522400   -5.725500    4.434800
C      -0.286500   -5.631400    2.278800
H      -0.637200   -6.660300    2.097700
H       0.813100   -5.687800    2.353700
C      -0.659500   -4.745000    1.082300
H      -0.197600   -5.162500    0.177800
H      -1.750800   -4.795400    0.929400
C       0.028000   -3.033800   -1.615300
H      -0.504900   -3.999500   -1.604100
C       1.541900   -3.300800   -1.554100
H       2.062000   -2.330500   -1.491200
H       1.807200   -3.860400   -0.645400
C       2.045600   -4.069800   -2.780800
H       1.612600   -5.085100   -2.779300
H       3.137600   -4.199100   -2.710200
C       1.676100   -3.364700   -4.085000
H       2.000400   -3.964400   -4.950300
H       2.218000   -2.406000   -4.146100
C       0.173100   -3.097300   -4.152500
H      -0.366500   -4.058000   -4.220800
H      -0.075000   -2.537000   -5.068200
C      -0.318500   -2.316300   -2.929100
H       0.141800   -1.316900   -2.912300
H      -1.403000   -2.155200   -3.018800
C       0.324600    3.080900   -1.441300
H       0.161100    4.141800   -1.185100
C      -0.756100    2.664100   -2.452900
H      -0.661400    1.583600   -2.639900
H      -1.762300    2.820400   -2.037700
C      -0.630900    3.430600   -3.774200
H      -1.402500    3.077200   -4.476700
H      -0.836900    4.501400   -3.601300
C       0.759000    3.275800   -4.389000
H       0.839400    3.869200   -5.313600
H       0.913500    2.222300   -4.677500
C       1.842700    3.690900   -3.395300
H       2.843300    3.518900   -3.823500
H       1.768300    4.776400   -3.208800
C       1.720600    2.936400   -2.066000
H       1.921900    1.865600   -2.228900
H       2.496500    3.302200   -1.378000
C       1.400500    2.926800    1.291500
H       2.360000    2.748400    0.775100
C       1.250500    4.443600    1.495500
H       0.280900    4.660400    1.973300
H       1.250800    4.973300    0.532800
C       2.371000    5.009900    2.377700
H       3.333400    4.912100    1.846800
H       2.209900    6.089200    2.530600
C       2.460500    4.287000    3.721300
H       1.547000    4.490500    4.306200
H       3.302100    4.681900    4.312100
C       2.608600    2.779000    3.522400
H       2.615600    2.263200    4.495800
H       3.584500    2.567300    3.052300
C       1.491000    2.204100    2.646100
H       0.531900    2.290900    3.181900
H       1.648200    1.128600    2.485200
H       0.765400   -0.027900   -1.187800
98
E'
Fe     -0.070200    0.003400   -0.092400
H      -0.057500    0.007500    1.355800
P      -0.160100   -2.085000    0.007300
P      -0.163700    2.092600   -0.007300
N      -2.691700   -1.162000    0.070800
N      -2.693800    1.165600    0.061500
C      -1.917400    0.002100   -0.017300
C      -1.981900   -2.429100    0.110800
H      -2.313600   -3.073200   -0.717200
H      -2.229700   -2.950000    1.047200
C      -1.986200    2.434200    0.091300
H      -2.236300    2.962800    1.022700
H      -2.317800    3.070600   -0.742700
C      -4.082900   -1.225400    0.158300
C      -4.804900    0.000400    0.184200
C      -4.085000    1.227200    0.148100
C      -4.793300    2.432500    0.196500
H      -4.279500    3.389200    0.177800
C      -6.200300    2.424200    0.269700
H      -6.725300    3.380600    0.303000
C      -6.916500    1.244300    0.300800
H      -8.005300    1.253100    0.359200
C      -6.234700   -0.000500    0.264400
C      -6.914200   -1.246300    0.311300
H      -8.003000   -1.256500    0.369800
C      -6.196000   -2.425100    0.290100
H      -6.719300   -3.382100    0.331600
C      -4.789000   -2.431500    0.217000
H      -4.273400   -3.387300    0.206500
C       0.568800   -3.089700    1.412600
H       1.651900   -2.944200    1.260300
C       0.233400   -2.489000    2.787100
H       0.496600   -1.423600    2.793700
H      -0.853100   -2.543000    2.968000
C       0.962700   -3.220800    3.918500
H       2.048300   -3.051000    3.818400
H       0.669300   -2.786000    4.887300
C       0.682400   -4.723300    3.903900
H      -0.381900   -4.899000    4.136800
H       1.260500   -5.230300    4.692600
C       1.006900   -5.326600    2.538200
H       0.746900   -6.397300    2.518400
H       2.094800   -5.268400    2.362800
C       0.276100   -4.599500    1.402100
H       0.565100   -5.053300    0.444000
H      -0.807300   -4.770500    1.515600
C       0.335500   -3.059300   -1.524600
H      -0.091100   -4.073600   -1.434900
C       1.861100   -3.181300   -1.668700
H       2.301600   -2.171500   -1.682000
H       2.296400   -3.694900   -0.799900
C       2.254000   -3.937700   -2.942900
H       1.920100   -4.986600   -2.861000
H       3.352000   -3.968700   -3.028700
C       1.641600   -3.311000   -4.195100
H       1.892900   -3.909200   -5.085200
H       2.082800   -2.312500   -4.355600
C       0.125500   -3.174100   -4.056200
H      -0.333600   -4.177400   -4.029300
H      -0.296500   -2.664300   -4.937100
C      -0.257900   -2.408100   -2.785800
H       0.114500   -1.373600   -2.865100
H      -1.353100   -2.335400   -2.715900
C       0.332000    3.056400   -1.545700
H      -0.098100    4.070100   -1.465300
C      -0.256700    2.391700   -2.802000
H       0.118900    1.357600   -2.870100
H      -1.351900    2.316400   -2.733800
C       0.127300    3.146300   -4.079100
H      -0.290800    2.626400   -4.955800
H      -0.335300    4.148300   -4.063200
C       1.643200    3.287100   -4.215800
H       1.894500    3.877600   -5.111000
H       2.088200    2.288500   -4.365700
C       2.250600    3.927800   -2.968300
H       3.348700    3.961800   -3.051900
H       1.913000    4.976300   -2.897100
C       1.857400    3.182200   -1.687800
H       2.301500    2.173800   -1.690800
H       2.289200    3.705500   -0.823100
C       0.561800    3.107900    1.391900
H       1.645400    2.964000    1.241300
C       0.265600    4.616900    1.372300
H      -0.818200    4.786200    1.484200
H       0.554200    5.065500    0.411600
C       0.994000    5.352000    2.504900
H       2.082200    5.295000    2.330700
H       0.731700    6.422000    2.478900
C       0.669700    4.755700    3.873800
H      -0.395200    4.930200    4.104800
H       1.246000    5.268600    4.660100
C       0.953300    3.254000    3.897300
H       0.660000    2.824100    4.868300
H       2.039400    3.085900    3.799200
C       0.226500    2.514300    2.769500
H      -0.860300    2.567200    2.949200
H       0.491800    1.449400    2.782200
H       1.488100    0.005200    0.051200


