80
 Bonding studies:3
Os      -0.271728000     -0.631111000      0.059326000
H       -0.154626000     -0.452296000      1.667779000
H       -0.652088000     -1.946719000      1.050853000
H       -0.748031000     -2.047348000     -0.603943000
P       -2.557045000     -0.027493000      0.171478000
P        1.957691000     -1.445169000     -0.013103000
N        0.198786000      0.881604000     -0.971439000
C        0.629228000      1.961183000     -1.517378000
H        0.625738000      2.059629000     -2.627988000
C        1.182001000      3.099229000     -0.753876000
C        1.629024000      4.262375000     -1.426361000
H        1.545626000      4.314106000     -2.525164000
C        2.175323000      5.340006000     -0.711534000
H        2.517891000      6.237513000     -1.251592000
C        2.287269000      5.276713000      0.689919000
H        2.717349000      6.121641000      1.250802000
C        1.845343000      4.123725000      1.369524000
H        1.930419000      4.064499000      2.466783000
C        1.298839000      3.047659000      0.658431000
H        0.954240000      2.139141000      1.177699000
C       -2.962272000      1.455297000      1.267851000
H       -4.071339000      1.531608000      1.300095000
C       -2.390902000      2.759858000      0.691334000
H       -2.531758000      3.590383000      1.415592000
H       -2.885150000      3.061002000     -0.254287000
H       -1.304233000      2.669563000      0.494178000
C       -2.440159000      1.205319000      2.693416000
H       -1.331583000      1.152812000      2.696627000
H       -2.814597000      0.255767000      3.128683000
H       -2.751573000      2.032674000      3.366599000
C       -3.203589000      0.509146000     -1.519160000
H       -2.584655000      1.423538000     -1.665814000
C       -4.689140000      0.893516000     -1.588584000
H       -4.913980000      1.380446000     -2.562508000
H       -4.992187000      1.599603000     -0.788456000
H       -5.340781000     -0.002161000     -1.517549000
C       -2.807831000     -0.463345000     -2.644587000
H       -3.393395000     -1.403609000     -2.611392000
H       -1.733196000     -0.728785000     -2.586946000
H       -2.995750000      0.010478000     -3.632351000
C       -3.654327000     -1.401266000      0.874283000
H       -3.026228000     -1.732588000      1.731425000
C       -5.036957000     -0.988111000      1.407039000
H       -5.688751000     -0.581704000      0.607733000
H       -4.978930000     -0.232646000      2.215925000
H       -5.552732000     -1.877583000      1.829892000
C       -3.761510000     -2.586321000     -0.099977000
H       -4.163711000     -3.477331000      0.428182000
H       -2.774284000     -2.856394000     -0.525172000
H       -4.455163000     -2.361207000     -0.937301000
C        2.425523000     -2.145819000     -1.704932000
H        3.512746000     -2.377614000     -1.664231000
C        2.176580000     -1.087317000     -2.793403000
H        2.508715000     -1.470691000     -3.782006000
H        2.711759000     -0.135375000     -2.600506000
H        1.095722000     -0.844109000     -2.855014000
C        1.652988000     -3.438032000     -2.015736000
H        0.557995000     -3.266383000     -1.940940000
H        1.917483000     -4.270875000     -1.332762000
H        1.876982000     -3.775350000     -3.050577000
C        2.313492000     -2.884783000      1.154364000
H        1.591646000     -3.632656000      0.755052000
C        1.907234000     -2.615854000      2.613994000
H        1.891590000     -3.573727000      3.177339000
H        0.900035000     -2.160906000      2.676766000
H        2.625462000     -1.945295000      3.126101000
C        3.735036000     -3.465908000      1.070691000
H        4.478214000     -2.770574000      1.513405000
H        4.055489000     -3.690489000      0.033060000
H        3.792713000     -4.413721000      1.648499000
C        3.232453000     -0.076399000      0.261310000
H        2.774842000      0.744728000     -0.333824000
C        3.238796000      0.374262000      1.732333000
H        3.842248000     -0.313577000      2.361142000
H        2.213422000      0.414473000      2.153969000
H        3.681862000      1.388509000      1.819987000
C        4.658644000     -0.307371000     -0.264879000
H        5.265006000      0.610191000     -0.102668000
H        4.685348000     -0.526449000     -1.351271000
H        5.171792000     -1.137593000      0.261257000
80
 Bonding studies. OsCl3(=N=CHPh)P2
Os       0.191285000     -0.553868000     -0.031284000
Cl      -0.246425000      0.210155000     -2.289222000
Cl       0.675476000     -2.695638000     -1.035276000
Cl       0.755787000     -1.618708000      2.076152000
P        2.604715000      0.086268000     -0.132863000
P       -2.223224000     -1.174363000      0.110984000
N       -0.183402000      1.005670000      0.770599000
C       -0.467448000      2.079680000      1.413502000
H       -0.319641000      2.054008000      2.514267000
C       -1.005586000      3.292071000      0.784875000
C       -1.238760000      4.448673000      1.568001000
H       -0.997188000      4.435781000      2.643383000
C       -1.774683000      5.605410000      0.981241000
H       -1.951186000      6.499417000      1.600201000
C       -2.088185000      5.624189000     -0.390199000
H       -2.510735000      6.532290000     -0.848254000
C       -1.860824000      4.475349000     -1.173923000
H       -2.105775000      4.481560000     -2.247879000
C       -1.323968000      3.316852000     -0.599012000
H       -1.150983000      2.417461000     -1.210834000
C        3.011286000      1.330350000     -1.489733000
H        4.036419000      1.676303000     -1.236649000
C        2.061137000      2.541816000     -1.421490000
H        2.478291000      3.384033000     -2.013391000
H        1.889412000      2.908203000     -0.388967000
H        1.074551000      2.278122000     -1.842862000
C        3.057840000      0.710642000     -2.898967000
H        2.115711000      0.183929000     -3.142603000
H        3.901978000      0.003648000     -3.023880000
H        3.195294000      1.520887000     -3.647197000
C        3.151765000      0.997182000      1.453939000
H        2.187208000      1.425621000      1.803581000
C        4.152877000      2.151451000      1.252545000
H        4.365904000      2.615396000      2.239774000
H        3.780665000      2.955479000      0.590012000
H        5.121686000      1.789623000      0.849591000
C        3.673922000      0.056958000      2.556437000
H        4.681566000     -0.333147000      2.306420000
H        2.993910000     -0.794257000      2.735273000
H        3.769746000      0.627971000      3.505029000
C        3.796162000     -1.328163000     -0.491225000
H        3.389485000     -1.662050000     -1.472270000
C        5.259297000     -0.876827000     -0.661590000
H        5.689536000     -0.532546000      0.301460000
H        5.396851000     -0.066007000     -1.403802000
H        5.871815000     -1.740072000     -1.000086000
C        3.709266000     -2.536074000      0.460118000
H        4.179764000     -3.411660000     -0.035862000
H        2.666770000     -2.803683000      0.707045000
H        4.256940000     -2.355809000      1.404840000
C       -2.752508000     -1.754402000      1.826265000
H       -3.861467000     -1.799423000      1.765022000
C       -2.382532000     -0.712828000      2.900049000
H       -2.866187000     -0.983902000      3.862974000
H       -2.717131000      0.310989000      2.634735000
H       -1.287763000     -0.684675000      3.058980000
C       -2.243847000     -3.168164000      2.162216000
H       -1.145715000     -3.243081000      2.049542000
H       -2.719165000     -3.943661000      1.528503000
H       -2.493862000     -3.407278000      3.218328000
C       -2.754409000     -2.604966000     -0.994464000
H       -2.084596000     -3.402779000     -0.602523000
C       -2.424160000     -2.445263000     -2.488238000
H       -2.556223000     -3.429347000     -2.987230000
H       -1.382696000     -2.117023000     -2.651175000
H       -3.099473000     -1.724492000     -2.988478000
C       -4.224204000     -3.021734000     -0.804977000
H       -4.913076000     -2.263070000     -1.230627000
H       -4.511687000     -3.189670000      0.251964000
H       -4.410275000     -3.971148000     -1.351636000
C       -3.365638000      0.320746000     -0.175634000
H       -2.760967000      1.144076000      0.261807000
C       -3.588317000      0.647347000     -1.663374000
H       -4.312008000     -0.057172000     -2.123287000
H       -2.649274000      0.616268000     -2.244859000
H       -4.017268000      1.668474000     -1.750903000
C       -4.723319000      0.288415000      0.553408000
H       -5.272414000      1.226462000      0.321811000
H       -4.638371000      0.228603000      1.655392000
H       -5.357823000     -0.553925000      0.210175000
80
 Bonding studies. OsHCl(=N=CHPh)P2
Os      -0.050833000     -0.614251000     -0.057455000
H        0.115798000     -0.129943000      1.496429000
Cl      -0.268791000     -2.774972000      1.045980000
Cl      -0.382684000     -1.861037000     -2.204752000
P       -2.461046000     -0.361240000      0.242479000
P        2.383923000     -0.794103000     -0.003558000
N        0.088642000      1.014899000     -0.775835000
C        0.167981000      2.161583000     -1.355055000
H        0.114251000      2.150548000     -2.463008000
C        0.307008000      3.443428000     -0.658911000
C        0.323427000      4.650661000     -1.401298000
H        0.229327000      4.613512000     -2.498886000
C        0.457589000      5.885088000     -0.748273000
H        0.467694000      6.815301000     -1.338387000
C        0.580277000      5.938724000      0.652755000
H        0.686588000      6.908843000      1.162956000
C        0.567243000      4.742898000      1.397876000
H        0.664167000      4.774151000      2.494843000
C        0.431832000      3.508111000      0.751819000
H        0.426304000      2.571787000      1.326209000
C       -2.835556000      0.211099000      2.002488000
H       -3.943921000      0.277032000      2.065298000
C       -2.246627000      1.598876000      2.293970000
H       -2.492117000      1.902960000      3.333798000
H       -2.623184000      2.391611000      1.617160000
H       -1.142330000      1.572654000      2.203990000
C       -2.332757000     -0.811610000      3.036184000
H       -1.225512000     -0.864097000      3.022533000
H       -2.695868000     -1.840133000      2.846153000
H       -2.659992000     -0.509319000      4.053986000
C       -3.124814000      1.039833000     -0.825000000
H       -2.471312000      1.872326000     -0.478276000
C       -4.588580000      1.427477000     -0.561634000
H       -4.846096000      2.343466000     -1.136308000
H       -4.794105000      1.638473000      0.507488000
H       -5.282412000      0.627124000     -0.892084000
C       -2.845018000      0.842281000     -2.327808000
H       -3.633804000      0.230827000     -2.808125000
H       -1.880396000      0.331479000     -2.518744000
H       -2.833909000      1.830339000     -2.835936000
C       -3.518156000     -1.906212000      0.028810000
H       -2.829389000     -2.679928000      0.436000000
C       -4.831951000     -1.933333000      0.831710000
H       -5.532614000     -1.133183000      0.515997000
H       -4.684356000     -1.848693000      1.926188000
H       -5.342788000     -2.903524000      0.649364000
C       -3.775926000     -2.233175000     -1.452363000
H       -4.181921000     -3.264218000     -1.532665000
H       -2.846801000     -2.183208000     -2.052809000
H       -4.531516000     -1.548017000     -1.890719000
C        3.207367000     -1.221094000     -1.637147000
H        4.296486000     -1.061285000     -1.473686000
C        2.721423000     -0.250260000     -2.730483000
H        3.286170000     -0.430565000     -3.670070000
H        2.865067000      0.815074000     -2.453180000
H        1.644910000     -0.415381000     -2.938592000
C        2.977641000     -2.692088000     -2.028866000
H        1.895080000     -2.917935000     -2.097085000
H        3.444564000     -3.399113000     -1.313596000
H        3.430663000     -2.882271000     -3.025712000
C        3.029455000     -2.087504000      1.198458000
H        2.506249000     -2.984019000      0.796728000
C        2.543716000     -1.899348000      2.648487000
H        2.627035000     -2.866163000      3.187945000
H        1.484284000     -1.586560000      2.695918000
H        3.163143000     -1.160470000      3.194088000
C        4.549923000     -2.317251000      1.159452000
H        5.102201000     -1.456342000      1.590198000
H        4.944718000     -2.500848000      0.140597000
H        4.804566000     -3.206321000      1.775822000
C        3.114162000      0.899145000      0.424742000
H        2.493211000      1.568825000     -0.209225000
C        2.856604000      1.286351000      1.891457000
H        3.587614000      0.801314000      2.569456000
H        1.839943000      0.997602000      2.226912000
H        2.961122000      2.384461000      2.015730000
C        4.587598000      1.126664000      0.045743000
H        4.876547000      2.168987000      0.301577000
H        4.779559000      0.991585000     -1.036980000
H        5.268622000      0.450226000      0.600817000
80 
Complex 2t0 
 H                  0.10268300   -0.58620200    1.69740600
 H                  0.32499700   -2.22423300    0.82627900
 H                  0.31313800   -2.15907500   -0.87154500
 H                  0.07434700   -0.49906300   -1.62481400
 P                  2.48072900   -0.58770100    0.02067400
 P                 -2.19804900   -1.26257000    0.04305200
 N                 -0.17501000    1.23639600    0.10205100
 C                 -0.35128200    2.38583800    0.11315600
 C                 -0.57504300    3.79154500    0.08976500
 C                 -0.82102700    4.43301400   -1.13973800
 C                 -1.04021300    5.80679500   -1.16219800
 H                 -1.22893900    6.30405200   -2.10853700
 C                 -1.01895800    6.54386700    0.02545800
 H                 -1.19208900    7.61539000    0.00049300
 C                 -0.77592200    5.90550100    1.24489800
 H                 -0.76007200    6.47870800    2.16657600
 C                 -0.55323600    4.53251200    1.28651300
 C                  3.30790500   -0.65767700    1.71192900
 H                  4.38988700   -0.60720000    1.54616900
 C                  2.89657700    0.53214800    2.59079800
 H                  3.25566900    1.48822100    2.19744000
 H                  3.31654000    0.41757700    3.59749800
 H                  1.80681800    0.58400600    2.68282200
 C                  2.98443700   -1.98106900    2.42034300
 H                  3.26135400   -2.85726700    1.82589000
 H                  1.91425100   -2.04799100    2.63257600
 H                  3.52996700   -2.04050400    3.37009700
 C                  3.07275000    1.08834000   -0.62368200
 H                  2.58677500    1.75709300    0.09811000
 C                  4.58392100    1.35546400   -0.57637400
 H                  5.03104700    1.12773500    0.39499100
 H                  4.78132300    2.41449500   -0.78540500
 H                  5.11481000    0.77490900   -1.33685700
 C                  2.50574000    1.45334300   -2.00504900
 H                  1.44678900    1.20364400   -2.08864800
 H                  3.03537100    0.93483300   -2.80911300
 H                  2.62454300    2.53028200   -2.17854000
 C                  3.34696100   -1.97415400   -0.92241300
 H                  2.80851100   -2.84568900   -0.53023000
 C                  3.06010900   -1.90500000   -2.43019000
 H                  2.00936100   -1.68447300   -2.63288200
 H                  3.30471600   -2.86536100   -2.89970200
 H                  3.67575700   -1.14169700   -2.91712000
 C                  4.84675500   -2.18351500   -0.66563100
 H                  5.07864600   -2.35241000    0.38914300
 H                  5.44649100   -1.33673200   -1.01027000
 H                  5.18946100   -3.06850700   -1.21610300
 C                 -2.95784400   -1.51538000    1.74933200
 H                 -4.01199300   -1.77645600    1.60249200
 C                 -2.26645800   -2.67338600    2.48328000
 H                 -2.29196000   -3.60873700    1.91564300
 H                 -2.76276000   -2.85637900    3.44413800
 H                 -1.21859300   -2.43115700    2.67783600
 C                 -2.88920900   -0.23366200    2.59207500
 H                 -3.51492100    0.56825600    2.18799500
 H                 -1.85851000    0.13015900    2.65672600
 H                 -3.24031600   -0.43708000    3.61091300
 C                 -3.24737900    0.15636400   -0.63453700
 H                 -2.98744400    0.94897200    0.07820000
 C                 -4.77090100   -0.03024500   -0.60079700
 H                 -5.14105800   -0.36835600    0.37084700
 H                 -5.10033500   -0.74934800   -1.35691700
 H                 -5.26794800    0.92208400   -0.82485500
 C                 -2.79743300    0.65103500   -2.01855300
 H                 -1.71112100    0.72498300   -2.08978900
 H                 -3.22949400    1.64087200   -2.21296700
 H                 -3.13863700   -0.01401900   -2.81671800
 C                 -2.64229500   -2.86296800   -0.85267900
 H                 -1.87319500   -3.53496600   -0.45244200
 C                 -4.01684400   -3.48482700   -0.56538700
 H                 -4.17919700   -3.68772400    0.49621500
 H                 -4.09838400   -4.44349800   -1.09267500
 H                 -4.83742800   -2.85335500   -0.91644900
 C                 -2.40433700   -2.75233400   -2.36623900
 H                 -1.45996900   -2.25161100   -2.59195800
 H                 -3.21549300   -2.20493200   -2.85765200
 H                 -2.37492900   -3.75387600   -2.81192500
 Os                 0.12626400   -0.82035800    0.02973600
 H                 -0.36386500    4.02775100    2.22810800
 H                 -0.83646600    3.85109700   -2.05518400
80
 TS1
 H                 -0.02063600   -0.91218500    1.09893800
 H                 -0.61134800    0.72274500    1.58987800
 H                 -0.87812800    1.85386400    0.34703900
 H                 -0.62932400    1.26542400   -1.34924000
 P                 -2.66405400   -0.26712000    0.06233400
 P                  1.75040200    1.40679200    0.18575300
 N                 -0.16005600   -1.27642700   -1.69094300
 C                  0.69059300   -1.68564500   -0.97791700
 C                  1.77615700   -2.53456000   -0.54952700
 C                  2.83896000   -2.75889700   -1.44119700
 C                  3.88652300   -3.59559300   -1.06276900
 H                  4.71353400   -3.76261400   -1.74572900
 C                  3.86888700   -4.21948700    0.18708800
 H                  4.68755000   -4.87078600    0.47814400
 C                  2.80228100   -4.00575700    1.06472400
 H                  2.78991500   -4.49029900    2.03590600
 C                  1.75946000   -3.15628000    0.70650800
 C                 -3.10705100   -1.68542500    1.22041100
 H                 -4.19698700   -1.79378500    1.20019800
 C                 -2.48041900   -3.00716300    0.75465000
 H                 -2.87632400   -3.34692500   -0.20673700
 H                 -2.68335200   -3.79759100    1.48742800
 H                 -1.39459300   -2.91058300    0.65890000
 C                 -2.67537800   -1.37312000    2.66112800
 H                 -3.10084800   -0.43863900    3.03960000
 H                 -1.58713800   -1.28894700    2.72455300
 H                 -2.99960300   -2.17811100    3.33189900
 C                 -3.35593900   -0.87094300   -1.58498500
 H                 -2.74689200   -1.76815200   -1.74504800
 C                 -4.83422700   -1.28528400   -1.59594900
 H                 -5.09807200   -1.96746400   -0.78275300
 H                 -5.06647000   -1.79788700   -2.53776400
 H                 -5.49401500   -0.41432700   -1.53504400
 C                 -3.04646800    0.06821500   -2.76067800
 H                 -2.00080900    0.37795200   -2.75868700
 H                 -3.66891200    0.96711800   -2.74348900
 H                 -3.25131100   -0.45269200   -3.70424400
 C                 -3.73939700    1.14562500    0.71267400
 H                 -3.13780600    1.48325200    1.56553500
 C                 -3.81484800    2.31590500   -0.28073300
 H                 -2.84120000    2.54416900   -0.72088400
 H                 -4.17615200    3.21487700    0.23308900
 H                 -4.51855600    2.10387900   -1.09212400
 C                 -5.14208300    0.79195800    1.23045500
 H                 -5.12700300    0.04244200    2.02569200
 H                 -5.79624700    0.42481200    0.43532100
 H                 -5.61152800    1.69250100    1.64548600
 C                  2.69549400    1.17238200    1.80068000
 H                  3.59147300    1.79926700    1.73639400
 C                  1.85599300    1.63930200    2.99968300
 H                  1.51994700    2.67643400    2.90909700
 H                  2.44472700    1.56168600    3.92184800
 H                  0.96673000    1.01198100    3.10893500
 C                  3.13388900   -0.28080400    2.01141900
 H                  3.78571500   -0.65121300    1.21507600
 H                  2.26205000   -0.93610500    2.06938700
 H                  3.68719900   -0.37129300    2.95428900
 C                  3.03345300    0.89119500   -1.10221800
 H                  3.18475600   -0.15980700   -0.83270900
 C                  4.40394800    1.58102600   -1.04552800
 H                  4.83654100    1.59523300   -0.04142700
 H                  4.34762400    2.61230900   -1.40621700
 H                  5.11084500    1.05139900   -1.69660600
 C                  2.48365100    0.90987000   -2.53820800
 H                  1.47688700    0.49398700   -2.60557100
 H                  3.14249400    0.32669400   -3.19412300
 H                  2.44899200    1.92557600   -2.94078100
 C                  1.57959500    3.29568300    0.12397100
 H                  0.72885600    3.44689600    0.79916600
 C                  2.75403700    4.13557400    0.65259100
 H                  3.01875600    3.90167000    1.68631300
 H                  2.47798100    5.19705000    0.62576200
 H                  3.65334000    4.02141900    0.04255800
 C                  1.15167300    3.80010400   -1.26256400
 H                  0.34752000    3.19462100   -1.68609300
 H                  1.99242500    3.80104900   -1.96401400
 H                  0.79484600    4.83446800   -1.18682800
 Os                -0.37583300    0.36187700    0.04086600
 H                  0.94260300   -2.95114500    1.38849200
 H                  2.83575300   -2.27428700   -2.41156300
80
 Complex 2t1
 H                  0.25294600    0.21165300    1.68778100
 H                  0.85051900   -1.33350200    0.92664500
 H                  0.86113600   -1.33391700   -0.84797000
 H                  0.26952200    0.11177900   -1.64368200
 P                  2.72317400    0.34250800    0.05522800
 P                 -1.59764000   -1.45703200    0.05582600
 N                  0.34957700    2.15813600   -0.03360700
 C                 -0.80593400    1.79438000   -0.00799300
 C                 -2.15492200    2.36003400   -0.02260000
 C                 -2.72746100    2.76560900   -1.23697000
 C                 -4.01069200    3.31083500   -1.25199800
 H                 -4.45001300    3.62050700   -2.19577700
 C                 -4.72585400    3.46263400   -0.06195500
 H                 -5.72606200    3.88531900   -0.07789100
 C                 -4.14696900    3.07839500    1.14985700
 H                 -4.69182500    3.20864500    2.08034000
 C                 -2.86668300    2.52691300    1.17390100
 C                  3.40501100    0.75337600    1.75603200
 H                  4.48978100    0.86071900    1.64125300
 C                  2.83329500    2.07576000    2.28735900
 H                  3.14042400    2.93747500    1.68832600
 H                  3.18739800    2.24536100    3.31121600
 H                  1.74018400    2.04552000    2.30199900
 C                  3.12906200   -0.38026900    2.75617100
 H                  3.49198700   -1.35445500    2.41495600
 H                  2.05587100   -0.47007000    2.94102200
 H                  3.62467800   -0.15975600    3.70900600
 C                  3.28738200    1.80059600   -0.99316800
 H                  2.84299500    2.63729100   -0.44611600
 C                  4.80558900    2.01681800   -1.06574100
 H                  5.29070100    2.01040200   -0.08551200
 H                  5.01377300    2.99126700   -1.52396100
 H                  5.28895700    1.25866000   -1.68944100
 C                  2.66391800    1.82061200   -2.39566100
 H                  1.58338000    1.67881100   -2.35143700
 H                  3.08192400    1.04587200   -3.04435300
 H                  2.86775200    2.78972700   -2.86715700
 C                  3.69578700   -1.19528500   -0.44499500
 H                  3.14637500   -1.97771900    0.09160700
 C                  3.56925100   -1.49104500   -1.94808700
 H                  2.54115000   -1.39147300   -2.30413300
 H                  3.90129100   -2.51589900   -2.15191900
 H                  4.20289800   -0.82193600   -2.53870000
 C                  5.16846500   -1.26563900   -0.00907700
 H                  5.30124700   -1.15777200    1.07001500
 H                  5.78285500   -0.50740300   -0.50016700
 H                  5.57731400   -2.24423600   -0.28847600
 C                 -2.22848600   -1.89834300    1.77057600
 H                 -3.04665100   -2.61062400    1.61815200
 C                 -1.14444700   -2.57501800    2.62266100
 H                 -0.69546700   -3.44668200    2.13781800
 H                 -1.57942000   -2.91274200    3.57089600
 H                 -0.34261900   -1.86794700    2.84840300
 C                 -2.77808000   -0.67319300    2.50890700
 H                 -3.59912000   -0.18682400    1.97550600
 H                 -1.98246300    0.06169100    2.66100400
 H                 -3.15562000   -0.97218000    3.49407700
 C                 -3.13598500   -0.79909500   -0.80591200
 H                 -3.32529100    0.11159800   -0.22932200
 C                 -4.39860400   -1.66956700   -0.72773600
 H                 -4.64160000   -1.98606900    0.29028700
 H                 -4.31319000   -2.56363500   -1.35145800
 H                 -5.25523500   -1.09589900   -1.10195300
 C                 -2.86883000   -0.36360200   -2.25435000
 H                 -1.91667300    0.16205700   -2.35206900
 H                 -3.66835200    0.30721000   -2.58645100
 H                 -2.85306900   -1.21828100   -2.93556800
 C                 -1.17511700   -3.15643900   -0.66663600
 H                 -0.20818500   -3.34690400   -0.18727200
 C                 -2.11366900   -4.32298800   -0.32022900
 H                 -2.23492400   -4.47451700    0.75473900
 H                 -1.69623500   -5.25065400   -0.73045800
 H                 -3.10727100   -4.19714400   -0.75757100
 C                 -0.93275400   -3.11121000   -2.18455700
 H                 -0.37058200   -2.22719100   -2.49301500
 H                 -1.87778800   -3.12811800   -2.73576600
 H                 -0.36578200   -3.99765200   -2.49231900
 Os                 0.36722100   -0.07733100    0.02822000
 H                 -2.41339900    2.22717900    2.11116000
 H                 -2.16870000    2.64493400   -2.15833700
80
 TS2
 H                  0.51070200   -1.59780100    1.23578700
 H                  0.63698800   -1.99874200   -0.54410900
 H                  0.20778900   -0.69935700   -1.61291300
 H                  0.19107500    0.99192200   -0.78857600
 P                  2.62062200   -0.12411400   -0.02308700
 P                 -1.98564800   -1.25113200    0.01482400
 N                  0.03992800    1.00766400    1.70378800
 C                 -0.40836300    1.60515300    0.76027000
 C                 -1.14979600    2.77592500    0.32455300
 C                 -1.44625600    3.00792400   -1.02395600
 C                 -2.18382100    4.13291700   -1.38873400
 H                 -2.41352500    4.30887900   -2.43514900
 C                 -2.62871500    5.02626900   -0.41210500
 H                 -3.20640100    5.90026900   -0.69796800
 C                 -2.33335100    4.79586800    0.93564000
 H                 -2.67963300    5.48947000    1.69581600
 C                 -1.59752000    3.67583200    1.30925800
 C                  3.56657500   -1.12452700    1.25861500
 H                  4.61884400   -0.82724500    1.18569700
 C                  3.06359900   -0.80028600    2.67385600
 H                  3.16085200    0.26028100    2.92368200
 H                  3.64102300   -1.36826300    3.41324700
 H                  2.00895100   -1.06855300    2.78068700
 C                  3.47314900   -2.63179100    0.98418900
 H                  3.93838300   -2.91391600    0.03471300
 H                  2.43003900   -2.96009600    0.96527900
 H                  3.98980900   -3.18609500    1.77698200
 C                  3.10342200    1.65162100    0.40643900
 H                  2.44895400    1.83823900    1.26665500
 C                  4.55087700    1.90811800    0.85417700
 H                  4.84511700    1.30306200    1.71500100
 H                  4.65886400    2.95952900    1.14875700
 H                  5.26923000    1.72232500    0.05109300
 C                  2.70490700    2.65064500   -0.69131500
 H                  1.71766600    2.44040400   -1.10915300
 H                  3.42819500    2.64748200   -1.51276800
 H                  2.68427600    3.66695700   -0.28048800
 C                  3.44825200   -0.63424000   -1.63952800
 H                  3.15765600   -1.69142800   -1.68131700
 C                  2.84084300    0.03965300   -2.88009400
 H                  1.74946800    0.02549900   -2.85499900
 H                  3.16777200   -0.49130400   -3.78231400
 H                  3.16827700    1.07813800   -2.97896800
 C                  4.98085600   -0.54958900   -1.68254900
 H                  5.46257000   -1.03232700   -0.82803400
 H                  5.32104800    0.48956800   -1.72055600
 H                  5.35286600   -1.04376000   -2.58848400
 C                 -2.89937900   -1.19578600    1.66649000
 H                 -3.82754600   -1.75708600    1.51424100
 C                 -2.07371700   -1.90277700    2.75126100
 H                 -1.80614700   -2.92739700    2.47545800
 H                 -2.64492200   -1.94841200    3.68663400
 H                 -1.14369200   -1.35959200    2.93974200
 C                 -3.28345900    0.21749700    2.13073300
 H                 -3.89730100    0.75562200    1.40316500
 H                 -2.39876700    0.81847600    2.34786900
 H                 -3.86783900    0.14698200    3.05640200
 C                 -3.15968500   -0.29027100   -1.11366700
 H                 -3.12723000    0.69924800   -0.64050700
 C                 -4.62121100   -0.76003300   -1.14220300
 H                 -5.04848300   -0.89491000   -0.14490800
 H                 -4.72367900   -1.70402100   -1.68630300
 H                 -5.23971700   -0.01920600   -1.66401900
 C                 -2.63059100   -0.10358300   -2.54406000
 H                 -1.57202800    0.16217400   -2.55304000
 H                 -3.19225700    0.69577500   -3.04273800
 H                 -2.75252700   -1.00951100   -3.14371900
 C                 -2.08135100   -3.09067000   -0.42319100
 H                 -1.23643700   -3.48185300    0.15520300
 C                 -3.34305500   -3.86085600   -0.00238700
 H                 -3.50832700   -3.84488100    1.07777700
 H                 -3.23724800   -4.91316600   -0.29378200
 H                 -4.24628600   -3.48084900   -0.48740300
 C                 -1.77374200   -3.33902000   -1.90804500
 H                 -0.90933500   -2.76599400   -2.25203900
 H                 -2.63182600   -3.08534100   -2.53859100
 H                 -1.55789200   -4.40190000   -2.06944000
 Os                 0.27704000   -0.51787300   -0.00692000
 H                 -1.36484700    3.48408100    2.35153200
 H                 -1.10243300    2.29800700   -1.76764400
80
 Complex 2t2
 H                 -0.13089100   -1.68414300   -1.21859600
 H                 -0.22999100   -2.21328700    0.42247900
 H                 -0.05074100   -1.00140400    1.62857400
 H                  0.01614500    1.14226300    0.68226200
 P                 -2.46800200   -0.61778700    0.01358800
 P                  2.27456000   -0.96192500   -0.00660200
 N                 -0.01887100    0.95956800   -1.43692200
 C                  0.09433100    1.67060300   -0.42106000
 C                  0.33568100    3.10507700   -0.21026100
 C                  0.49267100    3.62296000    1.08285000
 C                  0.73202100    4.98419700    1.26856900
 H                  0.85354600    5.37879100    2.27303700
 C                  0.81442800    5.83634700    0.16573400
 H                  1.00029900    6.89661800    0.30975000
 C                  0.65902500    5.32219100   -1.12703500
 H                  0.72464900    5.98380400   -1.98599000
 C                  0.42266000    3.96493000   -1.31890000
 C                 -3.19733200   -1.53136000   -1.45994900
 H                 -4.28505000   -1.40756100   -1.41182800
 C                 -2.69036400   -0.91438700   -2.77309900
 H                 -2.94530000    0.14500100   -2.86857500
 H                 -3.13550500   -1.43984300   -3.62655500
 H                 -1.60259000   -0.99454700   -2.84685200
 C                 -2.88723300   -3.03425200   -1.41414200
 H                 -3.33156100   -3.52820100   -0.54463800
 H                 -1.80819000   -3.21321300   -1.39310800
 H                 -3.29277800   -3.52292200   -2.30817600
 C                 -3.21926100    1.10689600   -0.16359700
 H                 -2.57919600    1.53342700   -0.94467800
 C                 -4.67229500    1.20776500   -0.65309100
 H                 -4.83147500    0.71440400   -1.61485100
 H                 -4.93542400    2.26451100   -0.78682700
 H                 -5.38203400    0.78534300    0.06329700
 C                 -3.02472500    1.95808400    1.10182100
 H                 -2.03503500    1.83248800    1.54817600
 H                 -3.76988700    1.70931800    1.86371900
 H                 -3.14676400    3.02005000    0.86041900
 C                 -3.25759500   -1.49638600    1.48401800
 H                 -2.81427300   -2.49482700    1.38013700
 C                 -2.79895300   -0.95080500    2.84552200
 H                 -1.71635000   -0.81218600    2.87977600
 H                 -3.07578400   -1.65835100    3.63636400
 H                 -3.27625400    0.00364000    3.08334100
 C                 -4.78643200   -1.63564500    1.45161900
 H                 -5.16217900   -2.03489400    0.50565200
 H                 -5.27678600   -0.67383800    1.63078400
 H                 -5.11348100   -2.31697600    2.24661000
 C                  3.09692900   -0.95038600   -1.70103600
 H                  4.14855300   -1.21329600   -1.54036300
 C                  2.46590600   -2.01096700   -2.61574400
 H                  2.47839000   -3.01366300   -2.17694100
 H                  3.01491200   -2.05909600   -3.56390500
 H                  1.42494900   -1.75806900   -2.83722200
 C                  3.04742000    0.42872500   -2.37544800
 H                  3.57111600    1.19869400   -1.80046700
 H                  2.01544400    0.75710300   -2.52345100
 H                  3.53271600    0.37227200   -3.35756800
 C                  3.20519900    0.40871700    0.89992300
 H                  2.88430100    1.28107000    0.31507200
 C                  4.73870700    0.35142600    0.86642100
 H                  5.13981000    0.21558600   -0.14143400
 H                  5.12189200   -0.45797400    1.49529600
 H                  5.15343400    1.28847500    1.25810200
 C                  2.70555000    0.63423300    2.33621500
 H                  1.61626000    0.59421700    2.40118500
 H                  3.03641600    1.61704300    2.69247800
 H                  3.10475000   -0.11398100    3.02644600
 C                  2.78356500   -2.64727400    0.67436700
 H                  2.06185300   -3.29675800    0.16412300
 C                  4.19729400   -3.14402000    0.33408100
 H                  4.38108900   -3.20210100   -0.74167200
 H                  4.33437700   -4.15418100    0.73907800
 H                  4.97281800   -2.51091800    0.77369700
 C                  2.51966200   -2.77615800    2.18270200
 H                  1.54016400   -2.38212000    2.46287900
 H                  3.28423200   -2.25543800    2.76779500
 H                  2.55463600   -3.83267900    2.47405800
 Os                -0.08421600   -0.65889100    0.02917500
 H                  0.30357300    3.54973400   -2.31455800
 H                  0.43017700    2.95396400    1.93713300
80
 TS3
 H                 -0.07700200    1.45508800    0.94870900
 H                 -0.07997700   -1.34881200    1.62428300
 H                 -0.15890200   -2.28741600    0.28530000
 H                  0.00263100   -1.52905500   -1.23390300
 P                  2.31192500   -0.90448000    0.15812100
 P                 -2.43441700   -0.72475700   -0.03958800
 N                  0.05894100    1.04078100   -1.10852900
 C                  0.04701300    1.84277000   -0.13274800
 C                  0.20182400    3.31298400   -0.14315700
 C                  0.42342700    3.99537500   -1.35185700
 C                  0.57863300    5.37800900   -1.35612600
 H                  0.75002300    5.89810400   -2.29467400
 C                  0.51883900    6.10043400   -0.15829600
 H                  0.64270700    7.17953000   -0.16601100
 C                  0.29952700    5.42855000    1.04551900
 H                  0.25159600    5.98288400    1.97863700
 C                  0.14279000    4.04227100    1.05309300
 C                  3.19217300   -0.15708800    1.64937600
 H                  4.25353200   -0.40795500    1.54568600
 C                  3.07007700    1.37246100    1.69331200
 H                  3.48007400    1.85922900    0.80446500
 H                  3.61613800    1.76117800    2.56104600
 H                  2.02844200    1.68860000    1.79530700
 C                  2.67736300   -0.76897000    2.96088600
 H                  2.77774300   -1.85794800    2.98762000
 H                  1.61991300   -0.53338200    3.11501200
 H                  3.24244700   -0.36342900    3.80867600
 C                  3.15525400   -0.03807600   -1.28610100
 H                  2.81055200    0.99077500   -1.12660400
 C                  4.68993400   -0.03924900   -1.29894100
 H                  5.12937000    0.27195300   -0.34717600
 H                  5.05189900    0.65611000   -2.06619000
 H                  5.08906900   -1.02736400   -1.54781700
 C                  2.59503600   -0.46784400   -2.65066200
 H                  1.50391400   -0.45695100   -2.65606700
 H                  2.93869300   -1.46519900   -2.93877400
 H                  2.94222400    0.23170500   -3.42068700
 C                  2.84740400   -2.71361700    0.24274600
 H                  2.20565600   -3.07483300    1.05568900
 C                  2.46238000   -3.49973500   -1.02059000
 H                  1.45021600   -3.26564200   -1.35805200
 H                  2.51039600   -4.57551000   -0.81431800
 H                  3.15446200   -3.29742100   -1.84357900
 C                  4.30755900   -2.99692800    0.62527300
 H                  4.59273000   -2.54854800    1.58041400
 H                  5.00779200   -2.64287400   -0.13604000
 H                  4.45359300   -4.07974700    0.72179000
 C                 -3.01944100   -1.45419000   -1.67148400
 H                 -4.11301600   -1.38789900   -1.67998100
 C                 -2.47247700   -0.63773900   -2.85257200
 H                 -2.78316400    0.41043300   -2.82002200
 H                 -2.83625800   -1.06097000   -3.79660500
 H                 -1.37958000   -0.65213500   -2.86613500
 C                 -2.63101400   -2.93327300   -1.80907100
 H                 -3.08479300   -3.56049400   -1.03570900
 H                 -1.54594100   -3.06230600   -1.75697000
 H                 -2.96908200   -3.31554400   -2.77958200
 C                 -3.26295300   -1.83328700    1.23946700
 H                 -2.72744300   -2.77362000    1.05556900
 C                 -4.76660900   -2.08956300    1.06484500
 H                 -5.03496300   -2.39963000    0.05152000
 H                 -5.35661700   -1.20240200    1.31331400
 H                 -5.08601300   -2.88843700    1.74520100
 C                 -2.95270200   -1.42598600    2.68821500
 H                 -1.89227600   -1.20297300    2.82823000
 H                 -3.21476200   -2.24834900    3.36468800
 H                 -3.53389900   -0.55378900    2.99940500
 C                 -3.24533200    0.97838700   -0.03922000
 H                 -2.59162400    1.51311600   -0.73793400
 C                 -4.68254200    1.08565400   -0.57053300
 H                 -4.79038900    0.69815300   -1.58664800
 H                 -4.98089500    2.14116700   -0.59541700
 H                 -5.39891900    0.56148900    0.06797700
 C                 -3.12716500    1.68073400    1.32372300
 H                 -2.15474400    1.52134100    1.79733200
 H                 -3.89818400    1.33322300    2.01809900
 H                 -3.26248900    2.76098800    1.19908200
 Os                -0.05088200   -0.69211700    0.12031900
 H                 -0.02779900    3.51698000    1.99002800
 H                  0.47078200    3.42007900   -2.27131300
80
 Complex 3
 H                  0.00375900    2.18058100   -2.61470400
 H                  0.01022600   -2.21342300   -0.67628800
 H                  0.01141300   -2.04523700    1.00652200
 H                 -0.07064100   -0.39046800    1.54947700
 P                 -2.38247300   -0.81091900   -0.03744800
 P                  2.37131900   -0.77614000    0.15817200
 N                 -0.00769000    0.86191600   -1.04317800
 C                 -0.00353600    2.03835100   -1.52634500
 C                  0.00609100    3.26693300   -0.70681600
 C                  0.05486100    3.20734700    0.69750500
 C                  0.06609300    4.37544500    1.45471300
 H                  0.10339600    4.31262100    2.53914500
 C                  0.03118900    5.62545100    0.82709400
 H                  0.04030500    6.53586400    1.41953600
 C                 -0.01397900    5.69504000   -0.56748400
 H                 -0.03969900    6.66172900   -1.06310500
 C                 -0.02488800    4.52639800   -1.32827800
 C                 -3.10932800   -1.24935400   -1.71800700
 H                 -4.19879900   -1.17196100   -1.62952700
 C                 -2.63613900   -0.25731600   -2.79161700
 H                 -2.89242600    0.77870000   -2.55239900
 H                 -3.10443700   -0.50161400   -3.75253700
 H                 -1.55072100   -0.30769100   -2.91517600
 C                 -2.76058800   -2.68604700   -2.13255500
 H                 -3.17987400   -3.43436000   -1.45335800
 H                 -1.67623300   -2.83214600   -2.16784000
 H                 -3.16175300   -2.88996300   -3.13242600
 C                 -3.14354700    0.87463500    0.32245800
 H                 -2.52711700    1.51155700   -0.32292600
 C                 -4.61408700    1.08564900   -0.06629700
 H                 -4.81246800    0.85983500   -1.11723500
 H                 -4.88501300    2.13613200    0.09613800
 H                 -5.29091400    0.47874600    0.54160500
 C                 -2.89609400    1.32987000    1.76960400
 H                 -1.88096900    1.10430400    2.10618500
 H                 -3.59903300    0.85647800    2.46212600
 H                 -3.04129700    2.41314200    1.84605900
 C                 -3.11557000   -2.12424000    1.09274300
 H                 -2.62726600   -3.02133400    0.69203300
 C                 -2.66974700   -1.99494000    2.55752900
 H                 -1.59447300   -1.82739600    2.64019900
 H                 -2.91084000   -2.92010700    3.09501100
 H                 -3.18688700   -1.17901200    3.06990000
 C                 -4.63659700   -2.31833400    1.00659400
 H                 -4.99770000   -2.43254800   -0.01919600
 H                 -5.17427700   -1.48207200    1.46347600
 H                 -4.92367700   -3.22359900    1.55515900
 C                  3.00599700   -0.52791600    1.91206200
 H                  4.09949200   -0.49805200    1.84898500
 C                  2.52067600    0.81158600    2.48741100
 H                  2.78236900    1.66662100    1.85778300
 H                  2.97006600    0.97727000    3.47385700
 H                  1.43376800    0.80782900    2.60794100
 C                  2.60646300   -1.68645800    2.83623600
 H                  3.04660500   -2.63956600    2.52794200
 H                  1.51990700   -1.80915700    2.86154400
 H                  2.95064800   -1.48240900    3.85714100
 C                  3.12720800   -2.42938600   -0.33249500
 H                  2.59196700   -3.09877700    0.35274600
 C                  4.63544400   -2.59080600   -0.09518300
 H                  4.94491500   -2.29979100    0.91210600
 H                  5.21688900   -2.00177900   -0.81077400
 H                  4.92120500   -3.64059500   -0.23461800
 C                  2.75866500   -2.86834300   -1.75896400
 H                  1.69638300   -2.72167200   -1.96858800
 H                  2.98242400   -3.93460200   -1.88285000
 H                  3.33602000   -2.32650900   -2.51291000
 C                  3.20790000    0.62480400   -0.78506600
 H                  2.57996300    1.47172800   -0.48471300
 C                  4.66081400    0.96154000   -0.42005500
 H                  4.78926200    1.19795300    0.63951700
 H                  4.98139900    1.84436700   -0.98700200
 H                  5.34883100    0.14863300   -0.66874000
 C                  3.04998400    0.46980800   -2.30592500
 H                  2.05288700    0.11808000   -2.58051200
 H                  3.78862800   -0.22632500   -2.71509500
 H                  3.20984100    1.43823900   -2.79469900
 Os                -0.00704000   -0.72304100   -0.02376600
 H                 -0.05882600    4.58378500   -2.41395700
 H                  0.08528600    2.23329300    1.17346100
80
 Complex 3b
 H                  0.27660500    2.15101300   -2.46251200
 H                  0.04588600   -1.84718500   -1.12754600
 H                  0.02739500   -2.29607700    0.53849000
 H                 -0.07522900   -0.95674800    1.61259200
 P                 -2.37652200   -0.89123400   -0.00760800
 P                  2.37092500   -0.79898000    0.15845500
 N                  0.03630700    1.00868100   -0.77471100
 C                  0.14879600    2.12661300   -1.37177200
 C                  0.11806600    3.43573500   -0.69251300
 C                 -0.20453100    3.54749000    0.67235700
 C                 -0.23154000    4.79258900    1.29373500
 H                 -0.48533600    4.86208600    2.34819800
 C                  0.06049500    5.95192900    0.56716700
 H                  0.03859900    6.92268400    1.05394500
 C                  0.37575300    5.85303900   -0.79013800
 H                  0.60049700    6.74847600   -1.36325300
 C                  0.40099200    4.60684400   -1.41506600
 C                 -3.03970200   -2.59775100   -0.44057100
 H                 -4.12681900   -2.48718500   -0.52064100
 C                 -2.49639000   -3.07026800   -1.79817200
 H                 -2.60028900   -2.31803900   -2.58628300
 H                 -3.03338700   -3.96978900   -2.12159900
 H                 -1.43425900   -3.31723200   -1.72063000
 C                 -2.74750100   -3.64558900    0.64225800
 H                 -3.27714900   -3.44139400    1.57730300
 H                 -1.67634300   -3.69983900    0.85896600
 H                 -3.07286900   -4.63366800    0.29511600
 C                 -3.22606700    0.23070600   -1.27184100
 H                 -2.51094300    0.19656400   -2.10327300
 C                 -4.59961700   -0.21175100   -1.80058100
 H                 -4.57318400   -1.18254400   -2.30104600
 H                 -4.95519400    0.51979300   -2.53680100
 H                 -5.34983000   -0.26094500   -1.00611300
 C                 -3.29370800    1.68665700   -0.78442500
 H                 -2.36735300    2.01647500   -0.31529200
 H                 -4.11023500    1.82533000   -0.06883700
 H                 -3.48816000    2.35245500   -1.63350800
 C                 -3.14351300   -0.58466200    1.68786200
 H                 -2.71813100   -1.42271700    2.25392700
 C                 -2.63332000    0.69560400    2.36831800
 H                 -1.54493800    0.77225900    2.30706100
 H                 -2.90935200    0.67920000    3.42985100
 H                 -3.06660500    1.59885600    1.93319800
 C                 -4.67404300   -0.67650200    1.75867600
 H                 -5.06331900   -1.60425300    1.32916100
 H                 -5.14961000    0.16175100    1.24053600
 H                 -5.00174100   -0.63891400    2.80474300
 C                  3.07078500   -0.04281000    1.73271600
 H                  4.16286100   -0.09944900    1.66014500
 C                  2.66557000    1.43207000    1.85956500
 H                  3.04485400    2.04822500    1.03958000
 H                  3.06119800    1.84952700    2.79311600
 H                  1.57743000    1.53565200    1.87771500
 C                  2.62346600   -0.82482100    2.97661800
 H                  2.92965200   -1.87459000    2.95233800
 H                  1.53460900   -0.79877500    3.08134900
 H                  3.06218400   -0.37485400    3.87512400
 C                  3.04913400   -2.55576800    0.19108500
 H                  2.41075000   -3.00150500    0.96350100
 C                  4.51562000   -2.73422000    0.61462800
 H                  4.74946800   -2.25986500    1.57103600
 H                  5.20878600   -2.34102800   -0.13354100
 H                  4.73181400   -3.80396400    0.72459900
 C                  2.77420100   -3.31619200   -1.11495600
 H                  1.74495800   -3.18401200   -1.45606700
 H                  2.94375100   -4.38812700   -0.95896800
 H                  3.44876500   -2.99637400   -1.91520400
 C                  3.21014000    0.20294700   -1.19515900
 H                  2.81318700    1.20169500   -0.97811500
 C                  4.74212000    0.27965300   -1.16337100
 H                  5.13720600    0.54911300   -0.17973600
 H                  5.08811200    1.04226000   -1.87191900
 H                  5.19773400   -0.66854500   -1.46367200
 C                  2.70751500   -0.16914500   -2.59919900
 H                  1.61992500   -0.26681800   -2.62392400
 H                  3.14191800   -1.10924000   -2.95079800
 H                  2.99907000    0.61113300   -3.31259900
 Os                -0.00550600   -0.70739100    0.00569600
 H                  0.64495100    4.53350500   -2.47255400
 H                 -0.43997100    2.64537200    1.22689700
80
 TS4 
 H                  0.10483500    2.24227900   -2.43741600
 H                  0.00461200    0.13536100   -1.56931200
 H                 -0.04742400   -2.14873500   -0.78504400
 H                 -0.09082200   -1.88193200    1.11302600
 P                 -2.39567800   -0.86084700   -0.01932300
 P                  2.31392400   -0.91426200    0.15275600
 N                  0.03103200    1.13185300   -0.68288700
 C                  0.09466000    2.23310200   -1.34083800
 C                  0.16252500    3.53745800   -0.67002100
 C                  0.23523900    3.64415800    0.73248800
 C                  0.29425100    4.89311600    1.34229400
 H                  0.34951000    4.96011400    2.42546300
 C                  0.28499300    6.05981700    0.56941600
 H                  0.33104200    7.03333400    1.04879500
 C                  0.21819300    5.96468400   -0.82242700
 H                  0.21223100    6.86546900   -1.42986400
 C                  0.15943300    4.71496200   -1.43747700
 C                 -3.11882900   -2.23676500   -1.07674600
 H                 -4.21016100   -2.14317400   -1.02743600
 C                 -2.67160300   -2.05956200   -2.53652600
 H                 -2.95207300   -1.08461800   -2.94742200
 H                 -3.13296800   -2.82809200   -3.16823200
 H                 -1.58452300   -2.15353400   -2.61682200
 C                 -2.73072100   -3.62917900   -0.56000500
 H                 -3.16416000   -3.84622000    0.42083400
 H                 -1.64402700   -3.72927600   -0.48188200
 H                 -3.09573500   -4.39691200   -1.25303700
 C                 -3.25855500    0.68478700   -0.68171300
 H                 -2.63747200    0.91328500   -1.55729600
 C                 -4.71171500    0.55082200   -1.16059700
 H                 -4.83103200   -0.19422600   -1.95126000
 H                 -5.04796500    1.51149900   -1.57042600
 H                 -5.39397800    0.28962900   -0.34782900
 C                 -3.11328900    1.86414600    0.29145300
 H                 -2.10155400    1.93949900    0.69585800
 H                 -3.81670800    1.77762600    1.12571400
 H                 -3.33318500    2.80557000   -0.22513300
 C                 -3.07226300   -1.24212100    1.69846600
 H                 -2.70965200   -2.26696600    1.84136200
 C                 -2.41001300   -0.39277600    2.79523500
 H                 -1.31984300   -0.41507200    2.70697600
 H                 -2.67980800   -0.78887000    3.78208800
 H                 -2.73353300    0.65093900    2.76248400
 C                 -4.59960500   -1.24179200    1.84072100
 H                 -5.09580500   -1.84755300    1.07661600
 H                 -5.00419800   -0.22686200    1.78373000
 H                 -4.88453900   -1.64939300    2.81840600
 C                  2.90129700   -0.65179500    1.92411100
 H                  3.99627300   -0.61159000    1.90638200
 C                  2.37043400    0.69109000    2.45131100
 H                  2.67545600    1.53941400    1.83140100
 H                  2.74347700    0.87183000    3.46663500
 H                  1.27575500    0.68238400    2.48791600
 C                  2.47959300   -1.79862600    2.85330600
 H                  2.95007500   -2.74900400    2.58422500
 H                  1.39511100   -1.94223000    2.83471000
 H                  2.77563600   -1.56845500    3.88395000
 C                  3.00769100   -2.60759400   -0.27822700
 H                  2.43994200   -3.23594900    0.41927200
 C                  4.50614100   -2.81506100   -0.01353400
 H                  4.81954600   -2.46818600    0.97472200
 H                  5.11874900   -2.30104900   -0.76067400
 H                  4.74909200   -3.88276100   -0.07822800
 C                  2.63772900   -3.07425500   -1.69452100
 H                  1.57809300   -2.91336800   -1.90522900
 H                  2.84740700   -4.14617600   -1.79387000
 H                  3.22384400   -2.55736800   -2.45956800
 C                  3.24675300    0.43027000   -0.78664600
 H                  2.66160900    1.31135300   -0.49808500
 C                  4.70985600    0.69872600   -0.40929500
 H                  4.83455100    0.93752000    0.65050800
 H                  5.08005000    1.56087900   -0.97809000
 H                  5.36124800   -0.14791600   -0.64295400
 C                  3.09223200    0.27358200   -2.30702000
 H                  2.08043900   -0.03305200   -2.58742900
 H                  3.79162400   -0.46775200   -2.70596800
 H                  3.30821600    1.22638200   -2.80506400
 Os                -0.03722500   -0.71383000   -0.05817600
 H                  0.10728600    4.64430100   -2.52152400
 H                  0.24705600    2.73519500    1.32487300
80
 Complex 3t1
 H                  0.36454000    2.45985100   -3.04667100
 H                 -0.40867200    0.37125900   -2.75797400
 H                 -0.45430100   -1.77153400   -0.71580000
 H                 -0.38002600   -1.05648300    1.39685800
 P                 -2.54402000   -0.26458800    0.05683500
 P                  2.04136000   -1.01663600    0.16063700
 N                 -0.07276800    0.77916200   -1.88526400
 C                  0.35187900    2.00524700   -2.05614700
 C                  0.87867800    2.75728600   -0.93368700
 C                  0.59667500    2.36502200    0.39577100
 C                  1.20054100    3.01577200    1.47187800
 H                  0.96719100    2.70049000    2.48380800
 C                  2.09552900    4.06238700    1.24617100
 H                  2.57297500    4.56120300    2.08432300
 C                  2.36287600    4.47867300   -0.06499800
 H                  3.05140700    5.29942500   -0.24384700
 C                  1.75576600    3.83952700   -1.14087200
 C                 -3.38123900   -1.88877700   -0.40732100
 H                 -4.46067100   -1.74703300   -0.27620200
 C                 -3.10925900   -2.23995700   -1.87891100
 H                 -3.44317100   -1.46243100   -2.57268000
 H                 -3.63253200   -3.16539700   -2.14815800
 H                 -2.03817400   -2.39500500   -2.03999700
 C                 -2.92913700   -3.04190800    0.49985800
 H                 -3.21213600   -2.88858700    1.54547500
 H                 -1.84285400   -3.16066100    0.45964000
 H                 -3.39487600   -3.97901200    0.17021900
 C                 -3.40087700    0.96875800   -1.10393700
 H                 -2.85173000    0.77730200   -2.03504900
 C                 -4.89769500    0.79355800   -1.40464700
 H                 -5.15051300   -0.21160800   -1.75017100
 H                 -5.19267600    1.49065000   -2.19959300
 H                 -5.52209400    1.01443600   -0.53619400
 C                 -3.10520100    2.41988600   -0.69761100
 H                 -2.05186100    2.57913600   -0.45748300
 H                 -3.69955700    2.71908900    0.17178100
 H                 -3.36585300    3.10128800   -1.51691500
 C                 -3.19350400    0.03258100    1.80646600
 H                 -2.90369900   -0.90339900    2.29836200
 C                 -2.42882700    1.15347600    2.52693000
 H                 -1.35444900    0.95554500    2.51513200
 H                 -2.75227500    1.21175800    3.57388600
 H                 -2.60507800    2.13395600    2.07496100
 C                 -4.70941000    0.21145400    1.96531600
 H                 -5.28678400   -0.56206200    1.45042700
 H                 -5.03897000    1.18572200    1.59164900
 H                 -4.98058900    0.16711200    3.02744800
 C                  2.53196600   -1.44592300    1.93000200
 H                  3.60735500   -1.65409700    1.91921800
 C                  2.27429100   -0.23859600    2.84416000
 H                  2.78427600    0.66648200    2.49954700
 H                  2.62371600   -0.45151000    3.86208700
 H                  1.20195700   -0.02484100    2.88522100
 C                  1.81253700   -2.69037100    2.46592200
 H                  2.08906900   -3.59868100    1.92195100
 H                  0.72753800   -2.56742000    2.40114600
 H                  2.07852600   -2.84814700    3.51867200
 C                  2.38386200   -2.63656900   -0.75062100
 H                  1.66095000   -3.29233000   -0.25044700
 C                  3.78567400   -3.23784900   -0.58601400
 H                  4.10377700   -3.30140500    0.45838700
 H                  4.53550400   -2.65749200   -1.13267700
 H                  3.80588700   -4.25570700   -0.99542200
 C                  1.98042500   -2.59473300   -2.23357600
 H                  1.01403700   -2.10250700   -2.36482300
 H                  1.90198500   -3.61667200   -2.62511100
 H                  2.72011500   -2.07005800   -2.84424000
 C                  3.39277800    0.22961900   -0.31725800
 H                  2.98034700    1.15940400    0.08837600
 C                  4.79700500    0.04990000    0.28008000
 H                  4.79857800    0.08316400    1.37258400
 H                  5.44465000    0.86560100   -0.06622100
 H                  5.26432500   -0.88869300   -0.02970900
 C                  3.47958300    0.39704100   -1.84239300
 H                  2.49478800    0.40503000   -2.31297800
 H                  4.06581000   -0.40950900   -2.29465000
 H                  3.98041700    1.34084800   -2.08893000
 Os                -0.20619100   -0.32701300   -0.09335500
 H                  1.98185500    4.15062900   -2.15762400
 H                 -0.22770400    1.66712200    0.63075000
80
 Complex 3t1b
 H                  0.28626200    2.53399000   -3.04916100
 H                 -0.48327700    0.39147200   -2.80738300
 H                 -0.32776200   -1.66668000   -0.62900600
 H                 -0.29041000   -0.71099600    1.50586400
 P                 -2.51759900   -0.29708800    0.06345600
 P                  2.05080700   -0.95281500    0.14216300
 N                 -0.13410500    0.79987500   -1.94138000
 C                  0.28962100    2.03163100   -2.08213300
 C                  0.80861100    2.68265200   -0.90858000
 C                  0.57932000    2.03776700    0.34729300
 C                  1.16027000    2.60349100    1.50191300
 H                  0.95661000    2.14392400    2.46342700
 C                  1.99082500    3.71425000    1.41478500
 H                  2.45261300    4.11639100    2.31259300
 C                  2.22258400    4.33346400    0.17315300
 H                  2.86544200    5.20655000    0.11237000
 C                  1.62685300    3.82579900   -0.97351400
 C                 -3.22409200   -1.98199300   -0.39284600
 H                 -4.31263900   -1.90671900   -0.28662800
 C                 -2.90351400   -2.34196100   -1.85198500
 H                 -3.27797000   -1.60170300   -2.56586700
 H                 -3.36277300   -3.30414200   -2.10841500
 H                 -1.82250600   -2.43254000   -1.99444900
 C                 -2.72011900   -3.08554000    0.54809200
 H                 -3.04572500   -2.93593600    1.58181800
 H                 -1.62730700   -3.12703900    0.54038600
 H                 -3.10717800   -4.05847300    0.22127800
 C                 -3.40867000    0.85640400   -1.14776000
 H                 -2.83818300    0.65403600   -2.06280400
 C                 -4.89149700    0.60019800   -1.45796800
 H                 -5.09503800   -0.43324300   -1.74887100
 H                 -5.20272200    1.23819200   -2.29498900
 H                 -5.53795700    0.84261800   -0.61162200
 C                 -3.17835800    2.33271300   -0.79271600
 H                 -2.13380400    2.54422700   -0.55171700
 H                 -3.79225600    2.63803800    0.06057700
 H                 -3.46033700    2.97122100   -1.63890500
 C                 -3.23116100   -0.02115200    1.79083500
 H                 -2.85855100   -0.91112600    2.31209600
 C                 -2.61117100    1.18978100    2.50381500
 H                 -1.52125000    1.12429900    2.51020700
 H                 -2.95670800    1.22080200    3.54469100
 H                 -2.89719500    2.13727900    2.03778700
 C                 -4.76181900    0.00432600    1.90935100
 H                 -5.24784800   -0.82917300    1.39410200
 H                 -5.17690200    0.93593100    1.51251000
 H                 -5.05248800   -0.05152700    2.96560400
 C                  2.50342500   -1.64892100    1.83293100
 H                  3.56041800   -1.93245500    1.77871600
 C                  2.33974600   -0.57260900    2.91583300
 H                  2.90210300    0.33971700    2.69536500
 H                  2.69067500   -0.95478800    3.88233900
 H                  1.28580900   -0.29970300    3.01394800
 C                  1.68786300   -2.89759900    2.19272100
 H                  1.90053700   -3.74251200    1.53066600
 H                  0.61614100   -2.68441100    2.14438400
 H                  1.92881400   -3.21673900    3.21418400
 C                  2.35138200   -2.44176700   -0.98665500
 H                  1.62976100   -3.15532400   -0.57191600
 C                  3.74894600   -3.07401500   -0.92260600
 H                  4.07200700   -3.29227400    0.09930900
 H                  4.50182200   -2.42752500   -1.38391900
 H                  3.75433300   -4.02150700   -1.47600200
 C                  1.93163000   -2.20327300   -2.44603600
 H                  0.95340200   -1.72112800   -2.50295700
 H                  1.87075400   -3.16434400   -2.97168600
 H                  2.65221100   -1.58386700   -2.98598200
 C                  3.44931200    0.29157300   -0.16055700
 H                  3.06544300    1.18102600    0.34876000
 C                  4.83497800   -0.01428300    0.42932600
 H                  4.81842500   -0.11873700    1.51699200
 H                  5.51517800    0.81530500    0.19777900
 H                  5.27748500   -0.92241400    0.01145200
 C                  3.56996500    0.63959400   -1.65286400
 H                  2.59505500    0.76038200   -2.12767700
 H                  4.11991800   -0.13539300   -2.19624500
 H                  4.12370100    1.57794300   -1.77328600
 Os                -0.17600900   -0.15617900   -0.05259800
 H                  1.81356500    4.29098600   -1.93870800
 H                 -0.45195700    1.53393600    0.56884800
80
 TS5
 H                  0.04613700    2.55859900   -3.03319100
 H                 -0.54759700    0.34360400   -2.78771700
 H                 -0.24023700   -1.65052700   -0.58862300
 H                 -0.16196400   -0.67802200    1.55429600
 P                 -2.48116800   -0.36954500    0.04282600
 P                  2.10652500   -0.91622800    0.14280000
 N                 -0.20919900    0.78693600   -1.93622000
 C                  0.11914600    2.04442200   -2.07415700
 C                  0.61461600    2.70619400   -0.90104500
 C                  0.60513800    1.92399100    0.30462000
 C                  1.17404000    2.54398900    1.44585500
 H                  1.17539000    1.99482400    2.38261200
 C                  1.72848900    3.81776700    1.39518300
 H                  2.16440200    4.24852700    2.29365100
 C                  1.72370200    4.56142300    0.20036300
 H                  2.15345800    5.55828600    0.17317800
 C                  1.16420900    4.00371800   -0.93798900
 C                 -3.11726200   -1.90400700   -0.83985300
 H                 -4.21107900   -1.85064800   -0.81267400
 C                 -2.66755700   -1.90511400   -2.30893500
 H                 -3.01674000   -1.02438100   -2.85749400
 H                 -3.06617600   -2.78781400   -2.82280300
 H                 -1.57569000   -1.94049000   -2.37146100
 C                 -2.68351500   -3.19852300   -0.13932700
 H                 -3.11596200   -3.29590400    0.86085400
 H                 -1.59443100   -3.24241900   -0.04681700
 H                 -3.01429200   -4.06547500   -0.72378900
 C                 -3.38229200    1.01849000   -0.87570900
 H                 -2.79357800    1.05998700   -1.79935700
 C                 -4.85013500    0.78501100   -1.26472100
 H                 -4.99772100   -0.12791800   -1.84714400
 H                 -5.19691800    1.62117500   -1.88453800
 H                 -5.50609100    0.73660500   -0.39223000
 C                 -3.21785200    2.38105500   -0.18756800
 H                 -2.18605800    2.57122500    0.11645300
 H                 -3.85804700    2.46322300    0.69610200
 H                 -3.51310200    3.18079200   -0.87725500
 C                 -3.20141300   -0.55977600    1.77414100
 H                 -2.69102700   -1.47445600    2.09983600
 C                 -2.76829900    0.54940300    2.74485200
 H                 -1.68654700    0.69375500    2.72812200
 H                 -3.05864100    0.27276600    3.76589500
 H                 -3.24854100    1.50569500    2.51915500
 C                 -4.71739600   -0.79047400    1.85797400
 H                 -5.07275900   -1.56987900    1.17818000
 H                 -5.27372900    0.12681900    1.64270500
 H                 -4.98727400   -1.09849900    2.87533500
 C                  2.56711000   -1.68514400    1.79750800
 H                  3.61773100   -1.98380900    1.70933100
 C                  2.45076500   -0.65557700    2.93104700
 H                  3.04355700    0.24517300    2.74621700
 H                  2.80151800   -1.09564900    3.87247600
 H                  1.40877600   -0.35128800    3.06012800
 C                  1.73668300   -2.93492500    2.11784900
 H                  1.91421200   -3.74847700    1.40792800
 H                  0.66855300   -2.70069400    2.11044100
 H                  2.00053500   -3.30936300    3.11441400
 C                  2.40143700   -2.35213300   -1.05403600
 H                  1.68086200   -3.08282300   -0.66910500
 C                  3.79933500   -2.98612800   -1.02320800
 H                  4.13417200   -3.23389100   -0.01203100
 H                  4.54731700   -2.32850200   -1.47624000
 H                  3.79581800   -3.91810000   -1.60211100
 C                  1.97970200   -2.04701300   -2.49930100
 H                  0.98790500   -1.59251000   -2.53481100
 H                  1.94815900   -2.97980300   -3.07590800
 H                  2.68269100   -1.37750500   -3.00129400
 C                  3.48789100    0.34829400   -0.10935700
 H                  3.12244800    1.18765600    0.49078200
 C                  4.89695500    0.00218100    0.39508200
 H                  4.92266100   -0.20972600    1.46686200
 H                  5.55917500    0.85985100    0.22205300
 H                  5.33278600   -0.85283600   -0.12750300
 C                  3.53566300    0.82630000   -1.56888200
 H                  2.53681200    0.97605200   -1.98255700
 H                  4.06704000    0.10970400   -2.20357100
 H                  4.07220200    1.78011800   -1.63188900
 Os                -0.12499800   -0.09897000    0.01067500
 H                  1.16325100    4.55433100   -1.87666900
 H                 -0.62444300    1.26185800    0.82728000
80
 Complex 5
 H                 -0.23134000    2.08873200   -3.23321500
 H                 -0.15042800   -0.19094800   -2.87689700
 H                  0.06581800   -1.82444100   -0.86298200
 H                 -0.01207800   -1.72360500    0.89506600
 P                 -2.36384800   -0.59206800    0.04189500
 P                  2.36644500   -0.53667200    0.17928200
 N                 -0.08581200    0.37977300   -2.04026000
 C                 -0.14169400    1.66535300   -2.23185800
 C                 -0.06734500    2.48743800   -1.05454400
 C                  0.01852700    1.75269700    0.17326500
 C                  0.12221600    2.55590400    1.33345300
 H                  0.19856700    2.07297200    2.30307700
 C                  0.12312100    3.94930300    1.28262800
 H                  0.20124300    4.51834000    2.20690200
 C                  0.02070400    4.63213400    0.05889600
 H                  0.01790400    5.71783600    0.03204900
 C                 -0.07355800    3.89401700   -1.11168700
 C                 -3.01141300   -2.06766100   -0.93908000
 H                 -4.10498700   -2.00771400   -0.92462800
 C                 -2.53940400   -1.98974300   -2.39957400
 H                 -2.76571100   -1.02687200   -2.86835800
 H                 -3.02777500   -2.77006100   -2.99545300
 H                 -1.45863800   -2.14863600   -2.45404900
 C                 -2.59551600   -3.40821300   -0.31799500
 H                 -3.06064500   -3.57830500    0.65757100
 H                 -1.50957200   -3.46014500   -0.19438500
 H                 -2.90242700   -4.23345700   -0.97203500
 C                 -3.33218200    0.84963400   -0.71113500
 H                 -2.68204200    1.13183000   -1.54720300
 C                 -4.72495600    0.54470900   -1.28753600
 H                 -4.70612600   -0.20186500   -2.08492900
 H                 -5.14428200    1.46327800   -1.71679900
 H                 -5.42307600    0.19918300   -0.52013200
 C                 -3.40975600    2.06232100    0.22946200
 H                 -2.45728800    2.27872000    0.71417200
 H                 -4.16928100    1.91403500    1.00362300
 H                 -3.69852200    2.95218900   -0.34242800
 C                 -3.05357700   -0.93840400    1.76407100
 H                 -2.55203700   -1.88594200    1.99655500
 C                 -2.60738900    0.06717100    2.83680600
 H                 -1.53356500    0.25477700    2.78822200
 H                 -2.83904300   -0.33595100    3.83029000
 H                 -3.12444000    1.02502200    2.74526500
 C                 -4.57128400   -1.16160600    1.83483300
 H                 -4.92865000   -1.90545300    1.11748600
 H                 -5.11803100   -0.23034600    1.65828700
 H                 -4.84859300   -1.51430800    2.83576000
 C                  2.96028500   -0.98007600    1.91143500
 H                  4.05466700   -0.95608200    1.86673700
 C                  2.49899700    0.06029200    2.94369100
 H                  2.73483600    1.08760600    2.65204700
 H                  2.98494800   -0.13223200    3.90788500
 H                  1.41752800   -0.00016300    3.09041600
 C                  2.53285600   -2.38684800    2.35162100
 H                  2.94961400   -3.17320100    1.71514800
 H                  1.44347600   -2.48656900    2.34413800
 H                  2.88204100   -2.57568000    3.37399900
 C                  3.12588700   -1.92302900   -0.85471100
 H                  2.61808600   -2.79313900   -0.42055900
 C                  4.64198200   -2.12929800   -0.72209900
 H                  4.97715300   -2.18130800    0.31745700
 H                  5.20042500   -1.32939700   -1.21842000
 H                  4.93187700   -3.07062700   -1.20524900
 C                  2.71553600   -1.87822000   -2.33462000
 H                  1.63761600   -1.74305600   -2.44281200
 H                  2.98708100   -2.82399900   -2.81948200
 H                  3.22233000   -1.07715400   -2.87862700
 C                  3.32257600    1.05899700   -0.16240500
 H                  2.67468400    1.79623100    0.32268600
 C                  4.73098100    1.20506700    0.43428600
 H                  4.74155600    1.13672300    1.52477300
 H                  5.12929800    2.19317700    0.17202800
 H                  5.42931600    0.46056300    0.04308600
 C                  3.34709400    1.38874400   -1.66277700
 H                  2.39155600    1.18455200   -2.14617800
 H                  4.12200300    0.81412100   -2.18053700
 H                  3.57695500    2.45084200   -1.80763300
 Os                 0.00504100   -0.38365900   -0.02794700
 H                 -0.14892400    4.39504800   -2.07527700
 H                 -0.01056400   -0.18846200    1.57511700
89
 CompleX 3+3H20
 H                 -0.95974200    2.14306600    2.68840100
 H                  0.77129400   -1.89838400    0.07305100
 H                  0.51580500   -1.30619200   -1.44779900
 H                  0.08160100    0.32873700   -1.53879500
 P                  2.51460900    0.30228700   -0.29181200
 P                 -1.99904000   -1.23508900   -0.37865000
 N                 -0.33096500    0.96365300    1.13142900
 C                 -0.86772000    2.02014100    1.60161500
 C                 -1.42876100    3.12054800    0.79033300
 C                 -1.43328600    3.08603200   -0.61594800
 C                 -1.99456800    4.12911500   -1.34748200
 H                 -1.99011800    4.08626500   -2.43344400
 C                 -2.56275500    5.22683500   -0.69294300
 H                 -3.00135700    6.03849600   -1.26614300
 C                 -2.56345700    5.27150600    0.70319200
 H                 -3.00285200    6.12004800    1.22003100
 C                 -2.00210100    4.22791800    1.43763500
 C                  3.58391300   -0.86240400   -1.31362000
 H                  4.55511800   -0.36174400   -1.39135700
 C                  3.81339300   -2.22312600   -0.64107000
 H                  4.29282300   -2.13660300    0.33783500
 H                  4.47452300   -2.83152500   -1.26956900
 H                  2.88482200   -2.78664800   -0.51714100
 C                  3.03496800   -1.05354800   -2.73526400
 H                  2.82215000   -0.10795500   -3.24300700
 H                  2.11065700   -1.63657100   -2.72063100
 H                  3.76777600   -1.59773300   -3.34239300
 C                  3.47031900    0.39307200    1.33270800
 H                  3.38719300   -0.64107800    1.68948600
 C                  4.96322300    0.73607600    1.22072200
 H                  5.49502200    0.11493500    0.49523700
 H                  5.44565900    0.58474600    2.19373600
 H                  5.11251200    1.78502400    0.94704100
 C                  2.79727100    1.27242800    2.39738700
 H                  1.72536700    1.08970100    2.46417400
 H                  2.94385300    2.33703400    2.19971700
 H                  3.23795100    1.05569500    3.37714400
 C                  2.68486900    1.93909300   -1.22078900
 H                  1.95812800    1.79144300   -2.02916500
 C                  2.19754800    3.12631600   -0.37574100
 H                  1.29687200    2.89226300    0.19216400
 H                  1.97070200    3.97841300   -1.02635500
 H                  2.97091800    3.45193500    0.32654600
 C                  4.04473700    2.25905800   -1.86048700
 H                  4.36847100    1.50164400   -2.57830000
 H                  4.83529200    2.37666100   -1.11474400
 H                  3.96889700    3.20803500   -2.40524900
 C                 -2.49155000   -1.44892300   -2.18321300
 H                 -3.55151500   -1.72542500   -2.17336700
 C                 -2.34709300   -0.12952600   -2.95847200
 H                 -2.81258200    0.71987300   -2.44971100
 H                 -2.81733200   -0.22518200   -3.94416800
 H                 -1.29232400    0.11356900   -3.11123500
 C                 -1.71780800   -2.57232700   -2.88700100
 H                 -1.91045700   -3.55544100   -2.44832000
 H                 -0.63924600   -2.39118000   -2.85496200
 H                 -2.01778100   -2.62056800   -3.94033700
 C                 -2.25783800   -2.96451000    0.31868000
 H                 -1.56488900   -3.55081900   -0.29447000
 C                 -3.66567700   -3.54954000    0.14706400
 H                 -4.03300500   -3.47642300   -0.87995200
 H                 -4.38919100   -3.05572600    0.80280700
 H                 -3.65670100   -4.61255800    0.41534800
 C                 -1.77024200   -3.12654100    1.76553300
 H                 -0.76132100   -2.73716100    1.90337400
 H                 -1.74042600   -4.19150600    2.01987700
 H                 -2.44210800   -2.64116400    2.47941300
 C                 -3.35024000   -0.09861700    0.29102700
 H                 -2.94715400    0.89009200    0.04928100
 C                 -4.74342600   -0.20516400   -0.34935400
 H                 -4.73586000    0.01540500   -1.41901000
 H                 -5.40973400    0.52697800    0.12255400
 H                 -5.19323300   -1.19172700   -0.20966500
 C                 -3.46876500   -0.18299100    1.82048000
 H                 -2.49745900   -0.18132800    2.31632600
 H                 -4.01272500   -1.08121900    2.12842900
 H                 -4.02690400    0.68322400    2.19385700
 Os                 0.22461700   -0.37954700   -0.11780600
 H                 -2.00621500    4.26475900    2.52458800
 H                 -0.99512600    2.23234300   -1.12130000
 O                 -0.01642100   -0.77492500    3.56257600
 H                 -0.85888500   -1.24271200    3.63471000
 H                 -0.10427900   -0.24311900    2.74252700
 O                  1.79405400   -2.61918000    2.40085500
 H                  1.76659200   -2.12854500    1.56409800
 H                  1.21199600   -2.07168300    2.96790600
 O                  0.91180800   -4.43581700    0.22169400
 H                  0.71533800   -3.62344800   -0.26612700
 H                  1.13024800   -4.09315400    1.10629600
89
 TS6
 H                 -0.52979800    2.46431900    2.58756100
 H                  0.41040800   -2.08206100   -0.25121500
 H                  0.28558600   -1.15125200   -1.52672600
 H                  0.02960600    0.50698400   -1.29226000
 P                  2.51343400   -0.25634400   -0.25100900
 P                 -2.19408400   -0.89449700   -0.37385500
 N                 -0.16908900    0.99078700    1.21617500
 C                 -0.43525300    2.20122100    1.52166000
 C                 -0.67980400    3.35271800    0.62335700
 C                 -0.64130000    3.26634000   -0.77909600
 C                 -0.89969500    4.38460600   -1.56832000
 H                 -0.86420100    4.29723400   -2.65108900
 C                 -1.20074600    5.61507300   -0.97627900
 H                 -1.40214200    6.48565600   -1.59385200
 C                 -1.24047100    5.71603900    0.41643500
 H                 -1.47200500    6.66710200    0.88803700
 C                 -0.98275800    4.59636600    1.20509200
 C                  3.33586400   -1.68607900   -1.16324100
 H                  4.37996200   -1.38474000   -1.30047000
 C                  3.32179600   -2.99678900   -0.36274300
 H                  3.91384500   -2.93558100    0.55551400
 H                  3.75688700   -3.80048500   -0.96850000
 H                  2.30538700   -3.30221400   -0.09626800
 C                  2.71927600   -1.90950900   -2.55331400
 H                  2.59612600   -0.98440400   -3.12459700
 H                  1.73553200   -2.37736800   -2.46852800
 H                  3.36076000   -2.57928800   -3.13796500
 C                  3.53044300   -0.20281900    1.34367000
 H                  3.40021300   -1.22572800    1.72469500
 C                  5.04173900    0.01454400    1.17107700
 H                  5.48979900   -0.65605500    0.43305700
 H                  5.55021300   -0.16379100    2.12609000
 H                  5.26297200    1.04469500    0.87679700
 C                  2.96612100    0.74717900    2.40985900
 H                  1.90047600    0.59825800    2.57680200
 H                  3.11285800    1.79528200    2.13985400
 H                  3.48553000    0.57680400    3.36053300
 C                  2.97987400    1.24188700   -1.30247900
 H                  2.19074300    1.21145000   -2.06324500
 C                  2.80438900    2.54211800   -0.50351000
 H                  1.89417100    2.53656900    0.09702800
 H                  2.74957800    3.39849000   -1.18456900
 H                  3.65564400    2.70971900    0.16403700
 C                  4.33450300    1.22686900   -2.02639100
 H                  4.44730100    0.37538600   -2.70213400
 H                  5.17669100    1.21940000   -1.33032700
 H                  4.42470400    2.13546800   -2.63434900
 C                 -2.57491800   -1.41518400   -2.14362300
 H                 -3.66666000   -1.46709300   -2.21566500
 C                 -2.07560500   -0.37570200   -3.15997000
 H                 -2.39113300    0.64341300   -2.91784100
 H                 -2.46475800   -0.61557000   -4.15658300
 H                 -0.98401000   -0.37974700   -3.21465600
 C                 -2.01492100   -2.80407000   -2.48143300
 H                 -2.44972700   -3.59538600   -1.86464800
 H                 -0.92820800   -2.83251600   -2.35875100
 H                 -2.23748300   -3.04659200   -3.52742800
 C                 -2.92803400   -2.31793800    0.61829300
 H                 -2.31009600   -3.15570700    0.27900700
 C                 -4.39995600   -2.64930900    0.33430600
 H                 -4.60933600   -2.79216800   -0.72944300
 H                 -5.06779600   -1.86748600    0.70932800
 H                 -4.67116200   -3.58057300    0.84620700
 C                 -2.68016800   -2.20766800    2.13054400
 H                 -1.66556100   -1.88061000    2.35087600
 H                 -2.81485500   -3.19143800    2.59428700
 H                 -3.38127900   -1.52099000    2.61203100
 C                 -3.28275200    0.63055600   -0.13205000
 H                 -2.62557700    1.42927900   -0.49139200
 C                 -4.59392300    0.69521200   -0.93147600
 H                 -4.43796000    0.66092700   -2.01201500
 H                 -5.10165500    1.64240600   -0.71134900
 H                 -5.28172600   -0.11129200   -0.66319400
 C                 -3.56587700    0.90655100    1.35384100
 H                 -2.68414600    0.76773400    1.97955900
 H                 -4.36431300    0.25982000    1.73022800
 H                 -3.89780600    1.94370300    1.47750200
 Os                 0.14225300   -0.48214900   -0.06637200
 H                 -1.01609300    4.67841300    2.28931400
 H                 -0.40033700    2.31450700   -1.23689300
 O                 -0.30481900   -0.12606100    3.72015600
 H                 -1.23390700   -0.27375700    3.94158600
 H                 -0.31067900    0.26399400    2.79678100
 O                  0.71551100   -2.18765500    2.37505600
 H                  1.65041200   -2.00332900    2.23030900
 H                  0.39427900   -1.51070300    3.02157600
 O                 -0.12510500   -4.33301200    0.70109600
 H                 -0.09586200   -3.77397500   -0.08802500
 H                  0.07109200   -3.67415700    1.39369900
89
 Complex 3t2
 H                 -0.63597200    2.50679300    2.60238900
 H                  0.42053600   -2.07827500   -0.50306400
 H                  0.28727700   -0.92738100   -1.55823000
 H                 -0.02778500    0.62009100   -1.08875800
 P                  2.52566400   -0.23776700   -0.21838000
 P                 -2.17245200   -0.88863600   -0.36178600
 N                 -0.16630100    0.95221700    1.36923700
 C                 -0.46673100    2.17880600    1.56080600
 C                 -0.69544400    3.29674600    0.60836000
 C                 -0.39412000    3.25508600   -0.76402400
 C                 -0.65815200    4.34691600   -1.58832200
 H                 -0.41129500    4.29195600   -2.64540300
 C                 -1.22975000    5.50944900   -1.06332600
 H                 -1.43607500    6.35880700   -1.70833500
 C                 -1.52833000    5.57084000    0.29966800
 H                 -1.96915900    6.46989800    0.72153300
 C                 -1.25872700    4.47894900    1.12259700
 C                  3.35425700   -1.51212300   -1.33335300
 H                  4.39124200   -1.17912800   -1.45063100
 C                  3.37314100   -2.91753300   -0.71506000
 H                  4.00093800   -2.97645100    0.17900400
 H                  3.77881100   -3.63481600   -1.43833700
 H                  2.36579500   -3.25233800   -0.44905800
 C                  2.70574600   -1.55377800   -2.72608800
 H                  2.56518800   -0.56046300   -3.16327600
 H                  1.72616400   -2.03606200   -2.68089700
 H                  3.33461000   -2.13382500   -3.41169000
 C                  3.53404400   -0.42643700    1.37005400
 H                  3.34163100   -1.48015800    1.61853400
 C                  5.05556100   -0.26773000    1.23537300
 H                  5.48476000   -0.89350800    0.44832700
 H                  5.54115200   -0.54856700    2.17780900
 H                  5.32558800    0.77188900    1.02978000
 C                  2.99997900    0.41881600    2.53674400
 H                  1.91158500    0.41316400    2.58808400
 H                  3.31710800    1.46102200    2.45625300
 H                  3.39296000    0.03154600    3.48431100
 C                  2.99742300    1.40014000   -1.03417500
 H                  2.19053500    1.50687500   -1.76894900
 C                  2.88331100    2.56978600   -0.04463700
 H                  1.99564600    2.49798300    0.58416200
 H                  2.82987200    3.51786700   -0.59091600
 H                  3.76206100    2.61755800    0.60600400
 C                  4.33360400    1.46588600   -1.78928700
 H                  4.39369000    0.74880700   -2.61133000
 H                  5.19042300    1.29774300   -1.13155500
 H                  4.45042900    2.46598100   -2.22459100
 C                 -2.54103700   -1.24989700   -2.17323500
 H                 -3.63290400   -1.26804300   -2.25406700
 C                 -2.01197600   -0.14379300   -3.10159700
 H                 -2.27533600    0.86246500   -2.76335400
 H                 -2.42653600   -0.27577400   -4.10819600
 H                 -0.92265200   -0.18770300   -3.17814600
 C                 -2.01040100   -2.61893800   -2.62118300
 H                 -2.47159500   -3.44854400   -2.07842600
 H                 -0.92663600   -2.68412500   -2.48718800
 H                 -2.22389800   -2.76785300   -3.68645900
 C                 -2.97500300   -2.36820200    0.48881300
 H                 -2.34585700   -3.18803000    0.12598700
 C                 -4.43353900   -2.66610100    0.11186900
 H                 -4.59237600   -2.75098900   -0.96653600
 H                 -5.11374000   -1.89898300    0.49513900
 H                 -4.73784000   -3.62037100    0.55918700
 C                 -2.81279700   -2.36290500    2.01720900
 H                 -1.81629000   -2.04864000    2.32010800
 H                 -2.97118700   -3.37613500    2.40363300
 H                 -3.54239300   -1.71154800    2.50480700
 C                 -3.22620600    0.64364400   -0.02433800
 H                 -2.53858200    1.44280400   -0.31818800
 C                 -4.52200300    0.80776600   -0.83544500
 H                 -4.34970700    0.85109200   -1.91295400
 H                 -5.00468000    1.75075500   -0.55074800
 H                 -5.23804300    0.00479600   -0.63901600
 C                 -3.52802800    0.82667500    1.47171700
 H                 -2.66764200    0.60205300    2.10197800
 H                 -4.36429500    0.19473100    1.78626700
 H                 -3.81325600    1.86744700    1.66359200
 Os                 0.16933100   -0.52924700   -0.02283200
 H                 -1.49162200    4.53342100    2.18387100
 H                  0.05634600    2.36124200   -1.17384400
 O                 -0.38535200   -0.23424000    3.69488100
 H                 -1.32462700   -0.33673700    3.89835200
 H                 -0.33651700    0.30067800    2.80585500
 O                  0.49536400   -1.92715900    1.98698600
 H                  1.44344500   -2.05668800    2.11822900
 H                  0.16822300   -1.40183200    2.78534000
 O                 -0.18156700   -4.31941100    0.58038300
 H                 -0.06258200   -3.81796600   -0.23907000
 H                 -0.09467200   -3.60115000    1.23291600
89
 TS7
 H                 -0.68712300    2.53605200    2.60627600
 H                  0.40414000   -2.05930300   -0.56879400
 H                  0.26432900   -0.84678500   -1.57281900
 H                 -0.02929500    0.64974300   -1.05214900
 P                  2.52590900   -0.25928400   -0.20932700
 P                 -2.17923200   -0.88636400   -0.35140600
 N                 -0.18700100    0.97845500    1.40290200
 C                 -0.49009000    2.21058500    1.57162700
 C                 -0.68633300    3.31906800    0.60826200
 C                 -0.35090200    3.27087500   -0.75623100
 C                 -0.58792700    4.36220200   -1.58892500
 H                 -0.31590400    4.30285100   -2.63938000
 C                 -1.16464100    5.52947000   -1.08044500
 H                 -1.34937000    6.37833600   -1.73251100
 C                 -1.49669600    5.59729000    0.27434000
 H                 -1.94139200    6.50038100    0.68284000
 C                 -1.25468500    4.50620800    1.10644100
 C                  3.34319500   -1.53882900   -1.32599400
 H                  4.38335700   -1.21621100   -1.44426200
 C                  3.34846600   -2.94426800   -0.70702200
 H                  3.98474000   -3.01077100    0.18042700
 H                  3.73721200   -3.66729600   -1.43388200
 H                  2.34019100   -3.26677700   -0.42922900
 C                  2.69264000   -1.57279000   -2.71789000
 H                  2.56175100   -0.57757300   -3.15391600
 H                  1.70858200   -2.04564400   -2.67210300
 H                  3.31497600   -2.15823100   -3.40481600
 C                  3.53273000   -0.45888200    1.37821600
 H                  3.33759100   -1.51245300    1.62433900
 C                  5.05467500   -0.30475300    1.24153500
 H                  5.48005100   -0.92513600    0.44823600
 H                  5.54063800   -0.59597300    2.18056200
 H                  5.32853100    0.73559900    1.04491100
 C                  3.00508900    0.38393700    2.54947600
 H                  1.91839200    0.36702000    2.61926300
 H                  3.31248100    1.42869900    2.46530300
 H                  3.41256400   -0.00012900    3.49212800
 C                  3.00959400    1.37739500   -1.02081900
 H                  2.20400800    1.49205700   -1.75583400
 C                  2.90395800    2.54488900   -0.02765300
 H                  2.01635700    2.47715000    0.60206100
 H                  2.85666300    3.49520900   -0.57061000
 H                  3.78317300    2.58480200    0.62278900
 C                  4.34606700    1.43575300   -1.77600700
 H                  4.40150600    0.71812500   -2.59790400
 H                  5.20226800    1.26292800   -1.11878800
 H                  4.46835600    2.43507200   -2.21163800
 C                 -2.55655200   -1.20460900   -2.16984900
 H                 -3.64871200   -1.22261200   -2.24435500
 C                 -2.03614500   -0.07680300   -3.07687700
 H                 -2.29143500    0.92130100   -2.70987400
 H                 -2.46422200   -0.18232200   -4.08093900
 H                 -0.94810300   -0.12092900   -3.16976500
 C                 -2.02541100   -2.56192200   -2.65147400
 H                 -2.47930800   -3.40445800   -2.12281100
 H                 -0.94048600   -2.62586600   -2.52641700
 H                 -2.24619600   -2.68923200   -3.71802100
 C                 -2.98040100   -2.38403500    0.46896300
 H                 -2.34516100   -3.19387300    0.09406300
 C                 -4.43561000   -2.67901600    0.07642800
 H                 -4.58920800   -2.74057300   -1.00423500
 H                 -5.12048500   -1.92307000    0.47346200
 H                 -4.73850300   -3.64391300    0.50121200
 C                 -2.83233800   -2.41015700    1.99911800
 H                 -1.83639200   -2.11499900    2.32241000
 H                 -3.00691200   -3.42992700    2.36079700
 H                 -3.56128700   -1.76222800    2.49218000
 C                 -3.22956300    0.64052900    0.02228800
 H                 -2.54228900    1.44400600   -0.26073100
 C                 -4.52931600    0.82280500   -0.77903100
 H                 -4.36300500    0.88781700   -1.85641300
 H                 -5.00922400    1.76024100   -0.47230700
 H                 -5.24530300    0.01674300   -0.59528700
 C                 -3.52561000    0.79528900    1.52277600
 H                 -2.66890600    0.54854200    2.14966300
 H                 -4.36708100    0.16443600    1.82514800
 H                 -3.80187900    1.83427400    1.73691100
 Os                 0.16625500   -0.53771900   -0.02109800
 H                 -1.51331400    4.56573000    2.16120600
 H                  0.10406700    2.37400800   -1.15302000
 O                 -0.35356100   -0.23580000    3.58367200
 H                 -1.27899400   -0.34792000    3.83837400
 H                 -0.30684400    0.39573500    2.59066900
 O                  0.43525900   -1.85989100    1.92579000
 H                  1.37636600   -2.00981200    2.08275400
 H                  0.08576600   -1.28606600    2.74894600
 O                 -0.15713900   -4.29004400    0.58334500
 H                 -0.05277900   -3.83745200   -0.26505400
 H                 -0.08709900   -3.53266400    1.19507200
89
 Complex 3t3
 H                 -0.88705500    2.50377800    2.64609400
 H                  0.49351500   -1.95963200   -0.72183400
 H                  0.30375300   -0.58493100   -1.64140300
 H                 -0.06391300    0.75413000   -1.00747000
 P                  2.55704200   -0.12058000   -0.19787700
 P                 -2.10639400   -1.01266300   -0.38336700
 N                 -0.23216900    1.02740400    1.41441900
 C                 -0.65240100    2.23212000    1.61308200
 C                 -0.93111600    3.30084900    0.64789900
 C                 -0.49862900    3.31392900   -0.69075700
 C                 -0.84090800    4.36703100   -1.53458900
 H                 -0.49456400    4.36096800   -2.56412500
 C                 -1.62158500    5.42719200   -1.06516700
 H                 -1.88924400    6.24422200   -1.72879100
 C                 -2.04829300    5.43466800    0.26468100
 H                 -2.64960500    6.25673300    0.64137000
 C                 -1.69943200    4.38654100    1.11243000
 C                  3.44612200   -1.34738000   -1.31714200
 H                  4.47113600   -0.97666900   -1.42577900
 C                  3.50826200   -2.75604000   -0.70773300
 H                  4.16884400   -2.80589600    0.16292800
 H                  3.90359900   -3.46170300   -1.44817300
 H                  2.52025600   -3.11472700   -0.40329700
 C                  2.80327900   -1.39608100   -2.71191100
 H                  2.64595000   -0.40358200   -3.14591700
 H                  1.83276700   -1.89585000   -2.66849000
 H                  3.44538300   -1.96128800   -3.39767200
 C                  3.55230700   -0.29299200    1.40182200
 H                  3.44971600   -1.36552500    1.61400400
 C                  5.05480000    0.00381800    1.28215200
 H                  5.53324600   -0.53768900    0.46140500
 H                  5.56418300   -0.28979500    2.20778300
 H                  5.23827400    1.07227700    1.13658200
 C                  2.94544000    0.45395100    2.60052400
 H                  1.89962400    0.19364100    2.76314200
 H                  3.01050300    1.53845500    2.49047300
 H                  3.49595300    0.18429200    3.50986500
 C                  2.98307100    1.54877900   -0.98015800
 H                  2.18160100    1.63995300   -1.72313700
 C                  2.81917000    2.69941100    0.02516700
 H                  1.91813400    2.59753700    0.63137700
 H                  2.75777900    3.65557700   -0.50651600
 H                  3.67854300    2.75711100    0.69991600
 C                  4.32309700    1.67305600   -1.72178400
 H                  4.41212400    0.97248600   -2.55542300
 H                  5.17979500    1.52070400   -1.06080600
 H                  4.41054500    2.68378400   -2.13935100
 C                 -2.51022700   -1.20429900   -2.21345900
 H                 -3.59521500   -1.34413900   -2.26132300
 C                 -2.15620100    0.05034300   -3.02777700
 H                 -2.53551100    0.97312500   -2.57996700
 H                 -2.58262500   -0.03078500   -4.03493700
 H                 -1.07359400    0.15830800   -3.12944200
 C                 -1.84085500   -2.44257000   -2.82666800
 H                 -2.15523000   -3.37397900   -2.34706200
 H                 -0.75162900   -2.37517200   -2.75209900
 H                 -2.10084300   -2.51738100   -3.88942700
 C                 -2.74149000   -2.64386800    0.31687700
 H                 -2.02158800   -3.34630900   -0.11682100
 C                 -4.15752500   -3.07384100   -0.09397500
 H                 -4.32090400   -3.06872100   -1.17506100
 H                 -4.92072400   -2.43858100    0.36658000
 H                 -4.33849500   -4.09779400    0.25516100
 C                 -2.57098900   -2.76570700    1.83968700
 H                 -1.59017400   -2.41918300    2.15914500
 H                 -2.66002100   -3.81963400    2.12738500
 H                 -3.34583100   -2.21578700    2.38057500
 C                 -3.26938300    0.37845100    0.14855200
 H                 -2.68042000    1.25973300   -0.12859900
 C                 -4.62996900    0.47736100   -0.56040300
 H                 -4.54171900    0.61682900   -1.64009200
 H                 -5.17787900    1.34324900   -0.16848400
 H                 -5.24932700   -0.40614800   -0.38441700
 C                 -3.47676500    0.41825500    1.67218300
 H                 -2.57337800    0.17772400    2.23376600
 H                 -4.26091700   -0.28090300    1.97833100
 H                 -3.80087100    1.42106800    1.97527400
 Os                 0.21024800   -0.50623200   -0.05769400
 H                 -2.03186100    4.39821700    2.14751700
 H                  0.10697400    2.49797400   -1.05793400
 O                 -0.51573800   -0.50930600    3.84752900
 H                 -1.41688700   -0.81597500    4.00946600
 H                 -0.22861600    0.54194100    2.32219400
 O                  0.43816400   -1.72399100    1.76573000
 H                  1.37752200   -1.81566200    1.96513500
 H                 -0.16771900   -1.11430800    3.12169900
 O                  0.28619100   -4.19811800    0.56410300
 H                  0.30795300   -3.85823500   -0.33935000
 H                  0.27771500   -3.35394700    1.07844100
89
 TS8
 H                  0.33983800    2.27933700   -2.89252700
 H                 -0.57610800   -2.41324300    0.54907700
 H                 -0.20442600   -1.75995300    1.27052600
 H                  0.08507100    0.37497300    1.26223600
 P                 -2.39602300   -0.16450900    0.38353900
 P                  2.24699100   -0.87637000    0.35276800
 N                  0.09062900    0.79485600   -1.51660700
 C                  0.34362500    2.02795800   -1.82904800
 C                  0.62957900    3.15064000   -0.93945700
 C                  0.40364500    3.11780700    0.44808300
 C                  0.67412900    4.23533700    1.23367900
 H                  0.49107600    4.19266400    2.30379600
 C                  1.18046100    5.40272300    0.65570200
 H                  1.39354300    6.27088100    1.27275900
 C                  1.40523900    5.45012400   -0.72337800
 H                  1.79448500    6.35471300   -1.18170600
 C                  1.12531800    4.33855300   -1.51305200
 C                 -2.79098200    0.05648900    2.21653500
 H                 -3.85638600    0.30807600    2.25998300
 C                 -2.56992700   -1.23617200    3.01480600
 H                 -3.16985900   -2.07221400    2.64468500
 H                 -2.84108900   -1.07557800    4.06560900
 H                 -1.51930000   -1.53747000    2.97927500
 C                 -2.00564000    1.20895200    2.86089600
 H                 -2.08183700    2.14590300    2.30176200
 H                 -0.94577300    0.95378200    2.93641900
 H                 -2.38565900    1.39593700    3.87287900
 C                 -3.61317400   -1.52479000   -0.09478300
 H                 -3.14970700   -2.38064000    0.40842300
 C                 -5.06216500   -1.38689700    0.39399100
 H                 -5.14247700   -1.22296500    1.47198300
 H                 -5.61244800   -2.30909000    0.16716400
 H                 -5.58580800   -0.56941600   -0.11195400
 C                 -3.58640600   -1.84999800   -1.59636000
 H                 -2.57879900   -1.81231500   -2.00588400
 H                 -4.21367800   -1.16473300   -2.17271700
 H                 -3.97320300   -2.86281700   -1.75895200
 C                 -2.96999700    1.47605100   -0.35670600
 H                 -2.09806900    2.10771300   -0.15443000
 C                 -3.13466600    1.40396300   -1.88379400
 H                 -2.38819800    0.77577400   -2.36984800
 H                 -3.05261900    2.41045400   -2.31198700
 H                 -4.12275700    1.02017100   -2.15554900
 C                 -4.20166000    2.14737200    0.27032600
 H                 -4.08633900    2.34889600    1.33792000
 H                 -5.10565200    1.54615300    0.13829200
 H                 -4.37909500    3.11198200   -0.22170100
 C                  2.83153700   -0.29009700    2.05145100
 H                  3.90490100   -0.50917800    2.09474000
 C                  2.63786100    1.21894900    2.25794000
 H                  3.02314000    1.82725200    1.43662300
 H                  3.15094500    1.53541600    3.17433700
 H                  1.57803100    1.45272700    2.36941400
 C                  2.13361400   -1.05063400    3.18897700
 H                  2.32193700   -2.12813600    3.16423300
 H                  1.05200200   -0.89511000    3.14291700
 H                  2.49334100   -0.68202400    4.15749600
 C                  2.97787600   -2.63009200    0.36257400
 H                  2.57099900   -3.02910500    1.29947700
 C                  4.50881300   -2.74267500    0.42992400
 H                  4.95712100   -2.09183500    1.18468800
 H                  4.96784400   -2.50731800   -0.53517300
 H                  4.79294600   -3.77274600    0.67831900
 C                  2.43592600   -3.52828100   -0.75829200
 H                  1.35416800   -3.64098700   -0.68723800
 H                  2.87197800   -4.53157100   -0.67783100
 H                  2.69211000   -3.15119600   -1.75443400
 C                  3.27714100    0.16959400   -0.83500100
 H                  2.71777700    1.11094700   -0.80187300
 C                  4.73892700    0.49084500   -0.48763500
 H                  4.86257100    0.87456400    0.52777700
 H                  5.11037000    1.26497400   -1.17113700
 H                  5.39201400   -0.37707200   -0.59950300
 C                  3.16790700   -0.36991300   -2.26878900
 H                  2.13794600   -0.63099500   -2.52787000
 H                  3.79557800   -1.25604900   -2.41138500
 H                  3.50784700    0.38706300   -2.98598100
 Os                -0.08220500   -0.61634100    0.02768000
 H                  1.29358100    4.38115100   -2.58661700
 H                  0.02176100    2.20667000    0.88839600
 O                 -0.33320400   -2.13368500   -1.87580900
 H                  0.56485600   -2.42115100   -2.07971300
 H                 -0.12067400    0.29403600   -2.38882100
 O                 -1.11133500   -3.54292900   -0.05972700
 H                 -0.52754200   -4.28809800    0.13864800
 H                 -0.73067800   -2.90171100   -1.16043600
 O                 -0.92238100   -0.53368900   -3.93316600
 H                 -0.84996200   -1.27370800   -3.28421300
 H                 -0.37950000   -0.80505100   -4.68436700
89
 Complex 3t4
 H                  0.25058600    2.34996700   -2.89892800
 H                 -0.86907000   -3.06295200    0.35024900
 H                 -0.19616900   -1.89331400    1.08841000
 H                  0.08723000    0.33800400    1.25946800
 P                 -2.35385900   -0.19730300    0.41599800
 P                  2.24163700   -0.85914300    0.35785400
 N                  0.06843300    0.83224100   -1.53803500
 C                  0.28824500    2.07858000   -1.84072200
 C                  0.56484200    3.18999500   -0.93760800
 C                  0.48030300    3.09071100    0.46385100
 C                  0.74125700    4.19794600    1.26725700
 H                  0.67286300    4.10100000    2.34746900
 C                  1.09018500    5.42478100    0.69551500
 H                  1.29464300    6.28512000    1.32636500
 C                  1.17114900    5.53878200   -0.69595300
 H                  1.43751800    6.48883100   -1.15054800
 C                  0.90723300    4.43564900   -1.50246500
 C                 -2.74095800   -0.07906100    2.26104600
 H                 -3.79326500    0.21840800    2.32536200
 C                 -2.57958600   -1.42437600    2.98104300
 H                 -3.25824200   -2.19228000    2.59762100
 H                 -2.79505700   -1.30294600    4.05008700
 H                 -1.55578400   -1.79435400    2.87736700
 C                 -1.89917800    0.99597400    2.96557600
 H                 -1.90736600    1.95691900    2.44282000
 H                 -0.85840400    0.67316100    3.04109600
 H                 -2.28295600    1.16417600    3.97962700
 C                 -3.61452700   -1.50012100   -0.12901400
 H                 -3.22077900   -2.38560300    0.38239400
 C                 -5.07307300   -1.30161300    0.30702900
 H                 -5.18209400   -1.13141500    1.38144700
 H                 -5.65873100   -2.19632400    0.05941700
 H                 -5.53627900   -0.46021600   -0.21769600
 C                 -3.54986100   -1.80382200   -1.63427300
 H                 -2.52913600   -1.78648800   -2.01231300
 H                 -4.12857900   -1.08464700   -2.21927500
 H                 -3.96599200   -2.79846000   -1.83293200
 C                 -2.94383400    1.48851100   -0.21688200
 H                 -2.05466300    2.10001500   -0.02972900
 C                 -3.18254300    1.48208700   -1.73499300
 H                 -2.44278600    0.89626000   -2.28221400
 H                 -3.14387200    2.50823400   -2.12059700
 H                 -4.17384200    1.08449700   -1.97476900
 C                 -4.13126900    2.15480900    0.49579200
 H                 -3.95028000    2.32662100    1.55940100
 H                 -5.05127500    1.57087400    0.40202600
 H                 -4.32205100    3.13527400    0.04106700
 C                  2.79117800   -0.36290900    2.09696200
 H                  3.86855900   -0.56239800    2.14307300
 C                  2.56287300    1.12696000    2.39068200
 H                  2.92620900    1.79122000    1.60372200
 H                  3.07273900    1.40311500    3.32191600
 H                  1.49765700    1.32635000    2.52100200
 C                  2.09092700   -1.20198000    3.17622800
 H                  2.33254800   -2.26735000    3.11422600
 H                  1.00582300   -1.09877100    3.08997700
 H                  2.39817400   -0.85823400    4.17184900
 C                  3.02593200   -2.59270200    0.28791300
 H                  2.65926700   -3.03751500    1.22007700
 C                  4.55997200   -2.65973600    0.30452300
 H                  5.00677200   -2.03527500    1.08221200
 H                  4.98237100   -2.35395200   -0.65752900
 H                  4.88710500   -3.69107800    0.48734000
 C                  2.47307800   -3.46410000   -0.84741800
 H                  1.39834600   -3.61775400   -0.73479900
 H                  2.94201800   -4.45571500   -0.83016000
 H                  2.68173300   -3.03821300   -1.83668800
 C                  3.27860200    0.27227400   -0.74912700
 H                  2.68297600    1.19016700   -0.68664900
 C                  4.72047100    0.62592800   -0.35352400
 H                  4.81035200    0.95033900    0.68577500
 H                  5.07449700    1.45483800   -0.97987700
 H                  5.40985900   -0.20763600   -0.50405200
 C                  3.21736100   -0.20059900   -2.20852900
 H                  2.19566900   -0.45565600   -2.50399400
 H                  3.85651000   -1.07446000   -2.37582200
 H                  3.56709900    0.59156400   -2.88189500
 Os                -0.06436200   -0.60807700   -0.00136600
 H                  0.96662400    4.53058100   -2.58424000
 H                  0.21145400    2.13548200    0.89549400
 O                 -0.24581600   -2.13998400   -2.01644400
 H                  0.68635000   -2.37891400   -2.09439100
 H                 -0.14616800    0.34949600   -2.41803500
 O                 -1.18914100   -3.83950000   -0.19443900
 H                 -0.64890100   -4.58644400    0.09774500
 H                 -0.66019600   -2.89631300   -1.52293100
 O                 -0.91458100   -0.42707800   -4.05506300
 H                 -0.83167800   -1.21297600   -3.48018800
 H                 -0.30052200   -0.58728900   -4.78347100
89
 Complex 3t4b
 H                  0.22245900    2.34434200   -2.89873300
 H                 -0.83019500   -3.07826800    0.35641600
 H                 -0.17114600   -1.90179500    1.09794900
 H                  0.08662600    0.32423300    1.27721100
 P                 -2.35364200   -0.21724100    0.42269800
 P                  2.25068800   -0.84059100    0.35530500
 N                  0.06164800    0.82767000   -1.53339600
 C                  0.26589400    2.07550100   -1.84009400
 C                  0.52964700    3.19139600   -0.93865700
 C                  0.47584000    3.08300100    0.46350800
 C                  0.72262900    4.19271200    1.26784300
 H                  0.67887200    4.08812900    2.34861800
 C                  1.02625100    5.43143900    0.69587600
 H                  1.21944500    6.29406000    1.32716400
 C                  1.07715300    5.55419400   -0.69624700
 H                  1.30865200    6.51329900   -1.15089100
 C                  0.82828600    4.44802700   -1.50357800
 C                 -2.74825300   -0.09049700    2.26441700
 H                 -3.80004000    0.21018200    2.32255200
 C                 -2.58977800   -1.43403700    2.98850800
 H                 -3.27324200   -2.20065500    2.61119500
 H                 -2.79915500   -1.30852000    4.05828400
 H                 -1.56756400   -1.80774200    2.88062300
 C                 -1.90613300    0.98502800    2.96814400
 H                 -1.90013800    1.94078700    2.43610400
 H                 -0.86865900    0.65512200    3.05798900
 H                 -2.29973200    1.16544400    3.97629300
 C                 -3.60368400   -1.52720800   -0.12515200
 H                 -3.20499900   -2.40814100    0.38988200
 C                 -5.06470800   -1.33792400    0.30649200
 H                 -5.17897500   -1.17521700    1.38166500
 H                 -5.64565000   -2.23377800    0.05154700
 H                 -5.53048900   -0.49546500   -0.21443600
 C                 -3.53202900   -1.83259300   -1.63043500
 H                 -2.51410600   -1.77680400   -2.01277500
 H                 -4.13957700   -1.13643500   -2.21411300
 H                 -3.91189400   -2.84214000   -1.82584900
 C                 -2.94021400    1.46218900   -0.22711800
 H                 -2.04630000    2.06937800   -0.05007800
 C                 -3.18172800    1.43644400   -1.74410800
 H                 -2.44833700    0.83552100   -2.28355500
 H                 -3.13449000    2.45645900   -2.14474300
 H                 -4.17725300    1.04488000   -1.97653100
 C                 -4.12224100    2.14205300    0.48109000
 H                 -3.93917000    2.31989100    1.54348900
 H                 -5.04618600    1.56314400    0.39273300
 H                 -4.30730800    3.12025500    0.01931700
 C                  2.80775100   -0.34396000    2.09182000
 H                  3.88805500   -0.52876400    2.12533800
 C                  2.56193700    1.14122900    2.39605100
 H                  2.90332000    1.81441100    1.60694600
 H                  3.08142600    1.42036000    3.32103600
 H                  1.49581500    1.32446900    2.54340000
 C                  2.12976000   -1.19770400    3.17400000
 H                  2.37939800   -2.26043300    3.10020300
 H                  1.04245300   -1.10297000    3.10449700
 H                  2.44799900   -0.85886100    4.16790400
 C                  3.05573900   -2.56341200    0.27466900
 H                  2.70282600   -3.01604100    1.20827700
 C                  4.59071900   -2.61112100    0.27855000
 H                  5.03563300   -1.98941200    1.05971500
 H                  5.00221700   -2.28996300   -0.68331400
 H                  4.93221200   -3.64007700    0.44799600
 C                  2.50285700   -3.43750900   -0.85869500
 H                  1.42991200   -3.59828800   -0.73943100
 H                  2.97971500   -4.42539900   -0.84617500
 H                  2.70153200   -3.00809900   -1.84856300
 C                  3.26705700    0.30444900   -0.75704400
 H                  2.65573700    1.21155000   -0.69470800
 C                  4.70275300    0.68571900   -0.36441600
 H                  4.78874200    1.01341500    0.67412800
 H                  5.03929900    1.52057900   -0.99259700
 H                  5.40802800   -0.13419600   -0.51583000
 C                  3.21444400   -0.17111000   -2.21638600
 H                  2.19912400   -0.44780600   -2.51511500
 H                  3.87194100   -1.03147500   -2.38289500
 H                  3.54822600    0.62792500   -2.88976100
 Os                -0.05990200   -0.61379800    0.00991900
 H                  0.86430100    4.54962300   -2.58575500
 H                  0.24108200    2.11862500    0.89459100
 O                 -0.23413500   -2.13797600   -2.02743000
 H                  0.70124200   -2.35843500   -2.11949300
 H                 -0.14697200    0.33875100   -2.41132500
 O                 -1.14030300   -3.85394400   -0.19519000
 H                 -0.59225400   -4.59732400    0.09143100
 H                 -0.62833000   -2.89972200   -1.52611800
 O                 -0.92104900   -0.42489000   -4.05926600
 H                 -0.83474900   -1.21410400   -3.48968200
 H                 -0.30986200   -0.57941000   -4.79128900
89
 TS9
 H                  0.16427500    2.18716300   -3.02636000
 H                 -0.80214200   -2.95241200    0.27538400
 H                 -0.16678400   -1.80733100    1.19814200
 H                  0.10489800    0.26555000    1.39329600
 P                 -2.36031000   -0.16821700    0.47821800
 P                  2.25492000   -0.79363800    0.40532100
 N                  0.02453400    0.75198600   -1.56770600
 C                  0.22785700    1.97539800   -1.95593800
 C                  0.51366800    3.12893400   -1.11074800
 C                  0.48961100    3.07309700    0.29545700
 C                  0.75665100    4.21134700    1.05177400
 H                  0.73647700    4.14836800    2.13637600
 C                  1.05087000    5.42601100    0.42557200
 H                  1.25932800    6.31155400    1.01910000
 C                  1.07278800    5.49583400   -0.97087800
 H                  1.29702800    6.43629600   -1.46616600
 C                  0.80410900    4.36070800   -1.73041800
 C                 -2.75851000   -0.00023100    2.31418900
 H                 -3.80961000    0.30410700    2.36678500
 C                 -2.60248200   -1.32551600    3.07134100
 H                 -3.30106300   -2.09259800    2.72421700
 H                 -2.79517700   -1.16861700    4.13995000
 H                 -1.58636500   -1.71484700    2.95951600
 C                 -1.90952400    1.09133000    2.98565600
 H                 -1.88980600    2.02843200    2.42146900
 H                 -0.87599000    0.75324900    3.09566300
 H                 -2.30467700    1.31020800    3.98523100
 C                 -3.57003800   -1.51469700   -0.05478300
 H                 -3.20853500   -2.36094300    0.53955900
 C                 -5.05158400   -1.28825200    0.27184400
 H                 -5.22631100   -1.05717600    1.32662800
 H                 -5.62613700   -2.19388800    0.03933200
 H                 -5.47480900   -0.47618200   -0.32741700
 C                 -3.38852100   -1.91401900   -1.52647400
 H                 -2.33607700   -1.94601400   -1.80702600
 H                 -3.89387400   -1.22337300   -2.20527700
 H                 -3.80826100   -2.91190200   -1.69747500
 C                 -2.96861200    1.48192900   -0.22446900
 H                 -2.07665100    2.10319700   -0.08861400
 C                 -3.24022700    1.39778500   -1.73493300
 H                 -2.49830200    0.80486400   -2.27157600
 H                 -3.23606300    2.40608800   -2.16702600
 H                 -4.22595900    0.96533100   -1.93424100
 C                 -4.14280200    2.17687000    0.48265400
 H                 -3.93716300    2.39986200    1.53230000
 H                 -5.06180000    1.58516800    0.43916100
 H                 -4.34919000    3.13344300   -0.01368600
 C                  2.80964400   -0.23610100    2.12617800
 H                  3.89335900   -0.40038200    2.15713100
 C                  2.54330100    1.25446700    2.38425000
 H                  2.87678400    1.90559800    1.57359400
 H                  3.05962800    1.56990800    3.29919700
 H                  1.47503300    1.43177900    2.52847400
 C                  2.16041700   -1.06897200    3.24226700
 H                  2.43053500   -2.12817000    3.19693100
 H                  1.07012900   -0.99988400    3.19002600
 H                  2.48587400   -0.69440400    4.22079500
 C                  3.04585000   -2.51878300    0.37967000
 H                  2.66793200   -2.94609000    1.31551900
 C                  4.57975100   -2.57758600    0.41803400
 H                  5.01345700   -1.94186000    1.19435600
 H                  5.01451600   -2.28371400   -0.54233100
 H                  4.90737000   -3.60521900    0.61872600
 C                  2.50543000   -3.40461000   -0.74745200
 H                  1.42389800   -3.52052100   -0.66700900
 H                  2.94468600   -4.40829200   -0.68840700
 H                  2.75165200   -3.00925100   -1.73899800
 C                  3.26624100    0.32150100   -0.74043800
 H                  2.65860400    1.23308600   -0.70164800
 C                  4.70200200    0.70986600   -0.35612200
 H                  4.77919400    1.09788200    0.66226100
 H                  5.05380800    1.50248300   -1.02887000
 H                  5.39976000   -0.12481400   -0.45010400
 C                  3.21230000   -0.19682000   -2.18481100
 H                  2.20046300   -0.50133700   -2.46758000
 H                  3.88293000   -1.05048700   -2.33108000
 H                  3.52712800    0.58860000   -2.88275200
 Os                -0.06342300   -0.56304400    0.07588500
 H                  0.81826900    4.41982100   -2.81626500
 H                  0.26024900    2.12656600    0.76980200
 O                 -0.20830000   -2.94351400   -2.60417200
 H                  0.61037300   -2.58851000   -2.22961300
 H                 -0.21540200    0.20007200   -2.40878100
 O                 -1.09887000   -3.80309100   -0.15809700
 H                 -0.55222000   -4.48392900    0.25795100
 H                 -0.64577300   -3.34394000   -1.81398600
 O                 -0.94558400   -0.67971700   -3.89946900
 H                 -0.83115700   -1.57705100   -3.50952000
 H                 -0.43022000   -0.69667000   -4.71608500
89
 3t1+3H2O
 H                  0.10067700    2.07435900   -3.14142900
 H                 -0.35734600   -2.92961100    0.48664200
 H                  0.00901100   -1.62996600    1.32703300
 H                 -0.01484600    0.41188400    1.45332000
 P                 -2.33826300   -0.38174900    0.41481100
 P                  2.32384200   -0.43048200    0.48116800
 N                  0.03550500    0.72941400   -1.58813200
 C                  0.07433000    1.93978100   -2.05742400
 C                  0.07462100    3.16877300   -1.27093800
 C                  0.02046600    3.17983000    0.13720800
 C                  0.01554200    4.38632800    0.83269300
 H                 -0.02617500    4.37601700    1.91860200
 C                  0.06367400    5.60299400    0.14572100
 H                  0.05987800    6.54141600    0.69282000
 C                  0.11653700    5.60502600   -1.25145300
 H                  0.15302000    6.54566400   -1.79367600
 C                  0.12105100    4.40182000   -1.95166100
 C                 -2.88393400   -0.16305000    2.20640600
 H                 -3.97319300   -0.04970700    2.17511400
 C                 -2.55276500   -1.38447200    3.07378500
 H                 -3.07859900   -2.28640200    2.74636400
 H                 -2.84632700   -1.19385700    4.11352800
 H                 -1.47906500   -1.59242200    3.05311300
 C                 -2.28444100    1.10742200    2.82991100
 H                 -2.41253900    1.99398300    2.20212800
 H                 -1.21222800    0.97867200    2.99975700
 H                 -2.75994000    1.31113600    3.79717400
 C                 -3.27406000   -1.94126000   -0.08242300
 H                 -2.84106900   -2.66711100    0.61540900
 C                 -4.79689700   -1.93770000    0.10453000
 H                 -5.10246200   -1.62049600    1.10612200
 H                 -5.19334200   -2.94878400   -0.05190600
 H                 -5.28942400   -1.28423900   -0.62241300
 C                 -2.89004300   -2.41839600   -1.49145500
 H                 -1.81657300   -2.32696500   -1.66580600
 H                 -3.40289600   -1.85202100   -2.27331800
 H                 -3.15689000   -3.47307800   -1.61940000
 C                 -3.15983500    1.10148200   -0.43335500
 H                 -2.40267700    1.87645000   -0.26810500
 C                 -3.28050600    0.89427800   -1.95086000
 H                 -2.39727700    0.41972900   -2.38012900
 H                 -3.41269200    1.86213000   -2.44993100
 H                 -4.15104600    0.27858100   -2.19774000
 C                 -4.49380500    1.61325700    0.13293200
 H                 -4.42388400    1.92047700    1.17907500
 H                 -5.28945100    0.86720300    0.05489700
 H                 -4.81562700    2.49307100   -0.43852600
 C                  2.83043900    0.12856600    2.21019400
 H                  3.92666700    0.13934300    2.22511900
 C                  2.32833400    1.55000800    2.50922000
 H                  2.57387400    2.27029600    1.72470400
 H                  2.76958200    1.91257900    3.44569400
 H                  1.24166700    1.55120500    2.62460800
 C                  2.34115700   -0.83858700    3.29782700
 H                  2.79089100   -1.83266400    3.20978700
 H                  1.25446800   -0.95382700    3.25064600
 H                  2.60610500   -0.44939400    4.28869400
 C                  3.18263800   -2.10903800    0.35551100
 H                  2.72595600   -2.63332600    1.20403500
 C                  4.70518800   -2.13984100    0.53255800
 H                  5.03724300   -1.62203800    1.43689500
 H                  5.21433100   -1.68591600   -0.32299300
 H                  5.05591300   -3.17727700    0.60357900
 C                  2.75548300   -2.86862900   -0.90912300
 H                  1.67912500   -2.79006500   -1.06904300
 H                  3.01365400   -3.93200500   -0.81694700
 H                  3.25993700   -2.48996200   -1.80281900
 C                  3.25164600    0.78989100   -0.62738600
 H                  2.55531700    1.63710400   -0.61499300
 C                  4.62799700    1.29729500   -0.17219300
 H                  4.60218100    1.77143700    0.81163300
 H                  4.99162100    2.05151400   -0.88178600
 H                  5.37307600    0.49774000   -0.14017800
 C                  3.32168500    0.28354500   -2.07552900
 H                  2.38509400   -0.18053600   -2.39154700
 H                  4.12665800   -0.44815000   -2.20092500
 H                  3.53037700    1.11731700   -2.75681300
 Os                 0.00126900   -0.44947800    0.14206400
 H                  0.15976600    4.40895300   -3.03858300
 H                 -0.02189700    2.23140700    0.66194100
 O                 -0.05574500   -4.00906200   -2.44222300
 H                  0.80006100   -4.45231400   -2.50894500
 H                  0.03678700    0.04469600   -2.36203200
 O                 -0.48718100   -3.89284300    0.24944700
 H                  0.17187000   -4.34927800    0.79011500
 H                 -0.25584800   -4.01256100   -1.47259100
 O                  0.21132100   -1.48234900   -3.50731100
 H                  0.06768000   -2.37790200   -3.11624500
 H                  1.09795900   -1.52651900   -3.88683200
89
 Complex 3+(3H2O)b
 H                 -0.82901400    1.88848800    2.65839400
 H                  0.83081300   -1.88821000   -0.01162500
 H                  0.44863800   -1.49503900   -1.57972200
 H                 -0.14562000    0.09993700   -1.81002000
 P                  2.38130100    0.37727900   -0.70735500
 P                 -1.98382000   -1.48480500   -0.30592600
 N                 -0.35401000    0.89322900    0.92861800
 C                 -0.90848300    1.84867600    1.56431200
 C                 -1.71820000    2.91703800    0.94694100
 C                 -2.05070000    2.89620600   -0.41926400
 C                 -2.84383100    3.89927900   -0.96992500
 H                 -3.09440300    3.86647100   -2.02685600
 C                 -3.32068600    4.94181300   -0.16874800
 H                 -3.93954900    5.72357900   -0.59950700
 C                 -2.99998100    4.96928400    1.19083000
 H                 -3.36861900    5.77417000    1.82066800
 C                 -2.20843400    3.96438400    1.74480000
 C                  3.46579400   -0.78020900   -1.72177400
 H                  4.46259200   -0.32592700   -1.72764800
 C                  3.57636500   -2.17088600   -1.07910400
 H                  3.86068700   -2.13595800   -0.02311900
 H                  4.34038600   -2.75911100   -1.60058500
 H                  2.62840200   -2.70915000   -1.15585500
 C                  2.98913700   -0.90462300   -3.17587400
 H                  3.06737800    0.03750200   -3.72589800
 H                  1.94982100   -1.24386300   -3.22044500
 H                  3.60639200   -1.64116900   -3.70349700
 C                  3.37421300    0.60162400    0.88074200
 H                  3.05449200   -0.27373800    1.45375400
 C                  4.90652900    0.55796300    0.78117600
 H                  5.27972300   -0.38150300    0.36729600
 H                  5.34001600    0.65931300    1.78467000
 H                  5.30630700    1.37756500    0.17868700
 C                  2.92067100    1.84231300    1.66579400
 H                  1.83441900    1.93499700    1.70554700
 H                  3.32948200    2.75898200    1.23076800
 H                  3.28814900    1.79036500    2.69808100
 C                  2.45627500    1.96753400   -1.71446200
 H                  2.00839300    1.62671400   -2.65654200
 C                  1.54030000    3.07278400   -1.17219200
 H                  0.55914200    2.68351200   -0.90393300
 H                  1.40095600    3.84476100   -1.93822600
 H                  1.96018100    3.56316900   -0.29056700
 C                  3.85854600    2.51367800   -2.01374100
 H                  4.52884300    1.76492300   -2.44497700
 H                  4.33011100    2.91447100   -1.11151900
 H                  3.78716300    3.33792500   -2.73367600
 C                 -2.84309500   -1.45104900   -1.98078400
 H                 -3.82742200   -1.90467600   -1.82186500
 C                 -3.05090600   -0.01335400   -2.47863300
 H                 -3.55553700    0.62411400   -1.74791200
 H                 -3.66121000   -0.02027500   -3.38956400
 H                 -2.09122800    0.45152900   -2.72294400
 C                 -2.10149700   -2.27831600   -3.03941900
 H                 -2.03725300   -3.33819400   -2.77695100
 H                 -1.08522400   -1.90292600   -3.18883300
 H                 -2.63206500   -2.21129500   -3.99671900
 C                 -1.91480700   -3.32739300    0.07411200
 H                 -1.25008500   -3.67085400   -0.72853700
 C                 -3.24157500   -4.09379900   -0.02891400
 H                 -3.78105800   -3.90988600   -0.96195300
 H                 -3.90817300   -3.84885300    0.80345200
 H                 -3.04500200   -5.17135900    0.02475100
 C                 -1.21277600   -3.65661600    1.39948000
 H                 -0.26832100   -3.12489600    1.51164700
 H                 -0.98952100   -4.72941900    1.43478700
 H                 -1.83956900   -3.42734100    2.26462000
 C                 -3.23434800   -0.64380100    0.82213600
 H                 -3.03995700    0.41078700    0.59936000
 C                 -4.72399200   -0.90560200    0.55312900
 H                 -5.02972700   -0.63561000   -0.46076100
 H                 -5.32312000   -0.29581900    1.24045400
 H                 -4.99968600   -1.94969900    0.72298000
 C                 -2.91137100   -0.86414400    2.30879600
 H                 -1.84301600   -0.81512000    2.52703800
 H                 -3.28396900   -1.83383600    2.65347500
 H                 -3.40904800   -0.09393500    2.90944600
 Os                 0.17350000   -0.43497000   -0.33103400
 H                 -1.96442000    3.98534400    2.80446000
 H                 -1.68594300    2.08042000   -1.03304400
 O                  0.65762700   -0.61840200    3.38345900
 H                  0.86420700   -1.51169400    3.03899600
 H                  0.43174700   -0.12633800    2.57169200
 O                  3.36203500   -0.93942600    3.87167400
 H                  3.94945400   -0.21302300    3.63086800
 H                  2.45493900   -0.56146500    3.85464500
 O                  2.07821700   -2.75101300    2.20135900
 H                  1.97271300   -2.33275300    1.33200100
 H                  2.78011700   -2.24406700    2.65980600
89
 TS10
 H                 -0.67332700    2.07521500    2.94060400
 H                  0.55848500   -2.41859900    0.43401400
 H                  0.28562200   -1.88224400   -1.00052700
 H                  0.11295200   -0.18489500   -1.70264000
 P                  2.40359200   -0.12089600   -0.42803700
 P                 -2.20420300   -0.87350300   -0.46706400
 N                 -0.20414500    0.72798900    1.44745000
 C                 -0.53123300    1.89841300    1.86334500
 C                 -0.77227300    3.08176600    1.01496700
 C                 -0.73958300    3.01772700   -0.39130500
 C                 -0.97640400    4.15472500   -1.15976600
 H                 -0.94875400    4.08368100   -2.24430800
 C                 -1.25064300    5.38141600   -0.54584300
 H                 -1.43446800    6.26722200   -1.14745600
 C                 -1.29087500    5.45731300    0.84910400
 H                 -1.50467500    6.40468900    1.33683900
 C                 -1.05602000    4.31938200    1.61908100
 C                  3.17302800   -1.11133600   -1.84102600
 H                  4.20701700   -0.76155600   -1.93000200
 C                  3.20542800   -2.62234700   -1.57535400
 H                  3.75262300   -2.88369200   -0.66294000
 H                  3.70419000   -3.13812700   -2.40476300
 H                  2.18621100   -3.01694800   -1.51341900
 C                  2.45245000   -0.83854600   -3.16983900
 H                  2.37816600    0.22776600   -3.40125000
 H                  1.43645700   -1.23812800   -3.13685900
 H                  2.99069800   -1.32214600   -3.99426200
 C                  3.54971200   -0.58417500    1.01099900
 H                  3.32893500   -1.65647700    1.09944300
 C                  5.06088800   -0.43222000    0.79397700
 H                  5.40966200   -0.91325100   -0.12364100
 H                  5.60879400   -0.88691800    1.62929700
 H                  5.35156700    0.62158400    0.75693600
 C                  3.12499700    0.06915100    2.33537000
 H                  2.04063600    0.08357500    2.45342100
 H                  3.46915300    1.10340300    2.40347900
 H                  3.57690800   -0.46082300    3.18635900
 C                  2.80959500    1.65735900   -0.94766200
 H                  1.96202300    1.86541300   -1.61206500
 C                  2.70642100    2.62491100    0.24122100
 H                  1.86434100    2.38918700    0.89209300
 H                  2.57245900    3.65081900   -0.11965300
 H                  3.62357700    2.60971600    0.83984400
 C                  4.10754800    1.91327800   -1.72982700
 H                  4.16247100    1.35368900   -2.66663000
 H                  4.99760700    1.67185300   -1.14189600
 H                  4.16843100    2.97824600   -1.98706400
 C                 -2.69257000   -0.83712900   -2.28675600
 H                 -3.77860500   -0.97534000   -2.32105800
 C                 -2.35424900    0.52608300   -2.91171900
 H                 -2.76292300    1.36845700   -2.34657700
 H                 -2.75461600    0.58196900   -3.93144500
 H                 -1.27050400    0.66273800   -2.96123400
 C                 -2.04032000   -1.96919700   -3.09071600
 H                 -2.36539900   -2.95966000   -2.75746800
 H                 -0.95106100   -1.92516700   -3.00862300
 H                 -2.31023900   -1.87708600   -4.15000200
 C                 -2.76202200   -2.59569500    0.07143900
 H                 -2.10984900   -3.21757700   -0.55364500
 C                 -4.22041600   -2.98214000   -0.20565700
 H                 -4.51270300   -2.82229600   -1.24757000
 H                 -4.91038600   -2.41760700    0.42926500
 H                 -4.37483900   -4.04578100    0.01565600
 C                 -2.38398100   -2.89762600    1.53052500
 H                 -1.38505700   -2.52541300    1.76103500
 H                 -2.38566900   -3.97981200    1.70485700
 H                 -3.09372200   -2.45272500    2.23397400
 C                 -3.40127400    0.39471100    0.27794900
 H                 -2.84791600    1.32578600    0.11436400
 C                 -4.78546000    0.54414300   -0.37444400
 H                 -4.73514800    0.82119100   -1.42981700
 H                 -5.34238300    1.33907000    0.13740000
 H                 -5.37939600   -0.37076900   -0.29521300
 C                 -3.56584900    0.22876000    1.79630000
 H                 -2.61565900    0.04704700    2.29830700
 H                 -4.25218700   -0.58976400    2.03593800
 H                 -3.98839800    1.14537100    2.22483900
 Os                 0.09752400   -0.46404800   -0.13325000
 H                 -1.08760500    4.38397800    2.70483200
 H                 -0.52897200    2.06018600   -0.86277500
 O                 -0.29328800   -0.78620100    3.53192300
 H                 -1.19687700   -1.12442900    3.59655700
 H                 -0.24945800   -0.17871700    2.62618000
 O                  1.30830000   -2.59722100    3.22963200
 H                  2.18360100   -2.19385100    3.31891500
 H                  0.56835400   -1.78741400    3.39741800
 O                  0.88965300   -3.32174300    0.96872600
 H                  1.67459700   -3.60825400    0.47867400
 H                  1.16292900   -2.96973300    2.13720800
89
 3t1+(3H2O)b
 H                 -0.63329000    2.26454000    3.00109000
 H                  0.37709700   -2.91646100   -0.31579400
 H                  0.28236500   -1.63640000   -1.20540000
 H                  0.03067700    0.39719700   -1.40899100
 P                  2.41048900   -0.07955100   -0.36994600
 P                 -2.18802400   -0.83222400   -0.43273200
 N                 -0.20126200    0.85867300    1.56469200
 C                 -0.52496500    2.06238500    1.93272300
 C                 -0.75569700    3.20214700    1.05172000
 C                 -0.73980300    3.10500600   -0.35395000
 C                 -0.97191000    4.23007700   -1.14128900
 H                 -0.95987300    4.13504400   -2.22385300
 C                 -1.22353300    5.47179100   -0.55014400
 H                 -1.40430100    6.34646600   -1.16840000
 C                 -1.24601000    5.58021200    0.84364600
 H                 -1.44292500    6.54003500    1.31274700
 C                 -1.01660800    4.45798200    1.63486100
 C                  3.07109900   -0.71489100   -2.02076200
 H                  4.10457200   -0.35996700   -2.09467200
 C                  3.08952700   -2.24502700   -2.12269200
 H                  3.70665700   -2.71578000   -1.35086300
 H                  3.49884100   -2.54839100   -3.09395900
 H                  2.07290000   -2.64101500   -2.05306500
 C                  2.26322500   -0.12516300   -3.18715900
 H                  2.20958100    0.96721800   -3.15737600
 H                  1.23879200   -0.50526900   -3.16291900
 H                  2.71928500   -0.41001400   -4.14336100
 C                  3.58425500   -0.91436900    0.85926100
 H                  3.37095800   -1.97310600    0.65931200
 C                  5.08792500   -0.68774100    0.65337000
 H                  5.41242300   -0.89645800   -0.36996500
 H                  5.66334400   -1.34421300    1.31862000
 H                  5.37067100    0.34130700    0.89441600
 C                  3.18694400   -0.64912300    2.31962100
 H                  2.11233900   -0.75361300    2.47856200
 H                  3.46911500    0.35512300    2.64371100
 H                  3.70383300   -1.35127000    2.98705400
 C                  2.87733600    1.75843500   -0.46457000
 H                  2.00897000    2.15732700   -1.00144100
 C                  2.89255500    2.41370900    0.92480400
 H                  2.06004300    2.08453200    1.54659900
 H                  2.82418200    3.50315600    0.82371300
 H                  3.82612400    2.19585000    1.45423600
 C                  4.14182100    2.15262300   -1.24459300
 H                  4.10989300    1.84873400   -2.29352700
 H                  5.05055900    1.73623200   -0.80111700
 H                  4.24670200    3.24480300   -1.23089100
 C                 -2.69959100   -0.68773100   -2.24181200
 H                 -3.78655300   -0.82528400   -2.26720900
 C                 -2.37573300    0.70727400   -2.79962000
 H                 -2.74568300    1.51830000   -2.16639500
 H                 -2.82501100    0.82780600   -3.79297100
 H                 -1.29452300    0.83624200   -2.89750700
 C                 -2.05824900   -1.77005700   -3.12062400
 H                 -2.37271400   -2.77999600   -2.83986000
 H                 -0.96779000   -1.72492100   -3.05276800
 H                 -2.34577500   -1.61741000   -4.16816900
 C                 -2.74821500   -2.58109900    0.00154800
 H                 -2.13961600   -3.16769000   -0.69568300
 C                 -4.22426900   -2.92404200   -0.23208800
 H                 -4.56365900   -2.67247900   -1.24097300
 H                 -4.87320900   -2.40754200    0.48198100
 H                 -4.38446100   -4.00061000   -0.09347900
 C                 -2.30324100   -2.99797500    1.41172900
 H                 -1.27864700   -2.68322900    1.61598000
 H                 -2.33993200   -4.08842500    1.51057900
 H                 -2.95356300   -2.57656500    2.18404200
 C                 -3.35565200    0.39415400    0.41330900
 H                 -2.80381600    1.33163300    0.27922700
 C                 -4.76020800    0.58514800   -0.17940100
 H                 -4.74055000    0.91538200   -1.22061500
 H                 -5.29354700    1.35664100    0.39039900
 H                 -5.35820000   -0.32859500   -0.12728600
 C                 -3.45101900    0.13256600    1.92420400
 H                 -2.48358200   -0.12033500    2.36178900
 H                 -4.15000300   -0.68168600    2.14145100
 H                 -3.82352700    1.02770200    2.43653600
 Os                 0.10340600   -0.42614400   -0.07230500
 H                 -1.03559400    4.54787700    2.71849400
 H                 -0.55361300    2.13718100   -0.80576900
 O                 -0.15393900   -1.26726900    3.58615700
 H                 -1.06619900   -1.56235900    3.70016400
 H                 -0.11245700    0.24704300    2.39196500
 O                  1.19718200   -3.40173900    2.56019900
 H                  2.11865800   -3.12057500    2.49774500
 H                  0.31699900   -2.06205100    3.23355500
 O                  0.50973700   -3.86381900   -0.01708600
 H                  1.23276900   -4.18291800   -0.57402300
 H                  0.94355700   -3.63099700    1.63017900
80
 TS11
 H                  0.07288100    0.00370800    1.44812900
 H                  0.00530900   -1.82964800    1.12896000
 H                  0.04820600   -2.21766700   -0.68626900
 H                  0.04329900    0.15282100   -1.66831200
 P                  2.39145000   -0.81781000    0.05792200
 P                 -2.34917300   -0.84746600    0.09234400
 N                 -0.04514900    1.11751100   -0.88588100
 C                 -0.13023300    2.24713900   -1.34646400
 C                  3.04949200   -1.63443800    1.61987600
 H                  4.13928800   -1.52746900    1.58622000
 C                  2.52765500   -0.91946900    2.87582800
 H                  2.67789600    0.16411200    2.84420000
 H                  3.04566500   -1.30167000    3.76357100
 H                  1.45697900   -1.09831800    3.00034600
 C                  2.71972300   -3.13282100    1.68611500
 H                  3.23040000   -3.70842600    0.90880700
 H                  1.64347200   -3.30388300    1.58744300
 H                  3.04016300   -3.53798200    2.65344700
 C                  3.26438000    0.86276300    0.05944000
 H                  2.56887500    1.46177100    0.65927200
 C                  4.65038000    0.94480200    0.71847300
 H                  4.64109000    0.64514900    1.76914500
 H                  5.00504800    1.98233300    0.68293900
 H                  5.39192100    0.33101900    0.19965000
 C                  3.31196200    1.48648000   -1.34539500
 H                  2.36562800    1.39721000   -1.88110700
 H                  4.09598200    1.02704100   -1.95506500
 H                  3.54354400    2.55520900   -1.26706700
 C                  3.14945900   -1.88587500   -1.29965800
 H                  2.74468400   -2.86987800   -1.03301000
 C                  2.60472400   -1.56434900   -2.70006800
 H                  1.51168900   -1.52757500   -2.70099900
 H                  2.91525200   -2.34766100   -3.40217800
 H                  2.97954300   -0.61347400   -3.08701300
 C                  4.68156500   -1.97667400   -1.30695500
 H                  5.09417900   -2.24697600   -0.33053600
 H                  5.13709500   -1.03170900   -1.61754700
 H                  5.00693800   -2.74255200   -2.02149600
 C                 -3.07350000   -0.16042900    1.68751300
 H                 -4.15533400   -0.33158600    1.65170800
 C                 -2.50320300   -0.89753300    2.90884800
 H                 -2.66569700   -1.97889900    2.86813800
 H                 -2.98081200   -0.52644700    3.82353900
 H                 -1.42654300   -0.72680200    2.99162800
 C                 -2.81892300    1.34781800    1.80847300
 H                 -3.31471200    1.92604000    1.02320100
 H                 -1.74815700    1.56285100    1.75994100
 H                 -3.19415700    1.71488600    2.77120000
 C                 -3.24454100    0.15906600   -1.22676900
 H                 -2.86162800    1.16287300   -1.00733400
 C                 -4.77640700    0.20364400   -1.13939600
 H                 -5.14161500    0.47236500   -0.14431900
 H                 -5.22044300   -0.75760500   -1.41538600
 H                 -5.16520700    0.95188500   -1.84103600
 C                 -2.79873400   -0.17734800   -2.65966100
 H                 -1.71592800   -0.30349600   -2.74096500
 H                 -3.09375700    0.63299100   -3.33617400
 H                 -3.26732400   -1.09480400   -3.02510800
 C                 -2.97032100   -2.62754000    0.07278000
 H                 -2.26164300   -3.09311800    0.76849700
 C                 -4.39414800   -2.88085600    0.59135700
 H                 -4.54850300   -2.52037100    1.61130300
 H                 -4.59130200   -3.95991700    0.59821200
 H                 -5.15208300   -2.41814300   -0.04648300
 C                 -2.77157300   -3.29667100   -1.29587400
 H                 -1.79133100   -3.06942800   -1.72189400
 H                 -3.54260900   -2.98495400   -2.00748400
 H                 -2.84852300   -4.38525300   -1.19070300
 Os                 0.02141400   -0.69205400   -0.03684400
 C                 -0.14980600    3.49779100   -0.59270400
 C                  0.17415600    3.51477200    0.77996000
 C                 -0.47742300    4.70393200   -1.23262600
 C                  0.16459800    4.71279200    1.48820800
 H                  0.42510700    2.58070300    1.27405900
 C                 -0.49416300    5.89990500   -0.51612600
 H                 -0.71806000    4.68860000   -2.29123300
 C                 -0.17099600    5.90796000    0.84293700
 H                  0.41608700    4.71674800    2.54534500
 H                 -0.75296200    6.82708600   -1.01928600
 H                 -0.17825000    6.84182300    1.39773000
80
 Complex 4t1
 H                  0.64207500   -1.94458600    0.69278400
 H                  0.42752100   -0.74611300    1.61303500
 H                  0.00548500    0.76230000    0.97331500
 H                  0.47946400    0.30893700   -2.41113800
 P                 -1.99443900   -1.13354600    0.26887600
 P                  2.62552700   -0.07916200   -0.00678200
 N                 -0.03914200    0.77482500   -1.65735300
 C                 -0.64688700    1.83063100   -2.12180100
 C                 -2.80843700   -0.60005200    1.87546600
 H                 -3.84644800   -0.94743600    1.82467000
 C                 -2.15309900   -1.23605400    3.10901800
 H                 -2.24045500   -2.32668000    3.12032700
 H                 -2.63869100   -0.86099000    4.01772500
 H                 -1.09073800   -0.98027400    3.16785000
 C                 -2.80917200    0.93158400    1.99659000
 H                 -3.22287300    1.43411500    1.11909800
 H                 -1.79393200    1.31162800    2.13339400
 H                 -3.40444900    1.23485300    2.86619000
 C                 -2.14577100   -3.01286800    0.32121500
 H                 -1.58546900   -3.23969200    1.23664700
 C                 -3.56283100   -3.58322300    0.46358200
 H                 -4.12673900   -3.12177200    1.27931400
 H                 -3.51339000   -4.65970800    0.66896300
 H                 -4.13739500   -3.45685700   -0.45884700
 C                 -1.39615300   -3.69915700   -0.83318800
 H                 -0.38476000   -3.29793800   -0.95874000
 H                 -1.92328500   -3.59667400   -1.78485600
 H                 -1.29832500   -4.77166700   -0.62704300
 C                 -3.16152500   -0.46707300   -1.04519800
 H                 -2.84432000    0.57723500   -1.08350600
 C                 -2.87621100   -1.07484700   -2.42680700
 H                 -1.80546800   -1.14260600   -2.63750400
 H                 -3.31805000   -0.44331500   -3.20566800
 H                 -3.31496800   -2.07296200   -2.52716300
 C                 -4.66770100   -0.47716000   -0.74594300
 H                 -4.91937700    0.06628100    0.16822600
 H                 -5.07383200   -1.48872600   -0.66168700
 H                 -5.19851300    0.01916600   -1.56772300
 C                  3.47716200   -1.25730400   -1.21150200
 H                  4.52290200   -0.94510200   -1.29945500
 C                  3.44889100   -2.71386600   -0.72593700
 H                  4.05263200   -2.86771400    0.17260200
 H                  3.85049800   -3.37336600   -1.50449100
 H                  2.42740000   -3.04067400   -0.50327600
 C                  2.81824100   -1.14863700   -2.59648500
 H                  2.76332800   -0.11953200   -2.96518000
 H                  1.79905600   -1.55496200   -2.57800500
 H                  3.38201700   -1.73236100   -3.33304300
 C                  3.16437200    1.62624400   -0.61110500
 H                  2.38613900    1.85448400   -1.34931600
 C                  4.52876600    1.73133400   -1.30927300
 H                  4.59198600    1.11793100   -2.21191900
 H                  5.35497800    1.44983900   -0.64987700
 H                  4.69724900    2.77048200   -1.61687000
 C                  3.05745700    2.67195900    0.51081500
 H                  2.15541700    2.54519900    1.11431900
 H                  3.03483200    3.67973100    0.08166800
 H                  3.91945400    2.62108500    1.18351000
 C                  3.49517400   -0.46242900    1.61802400
 H                  3.23951800   -1.52259800    1.73390200
 C                  5.02473200   -0.32979300    1.59781700
 H                  5.48914800   -0.86612600    0.76542500
 H                  5.44457300   -0.73915600    2.52469000
 H                  5.33494700    0.71825800    1.53994000
 C                  2.90193100    0.26329500    2.83720400
 H                  1.80961100    0.24244800    2.83344200
 H                  3.22244600    1.30633100    2.88992000
 H                  3.24600500   -0.22879700    3.75468300
 Os                 0.28443200   -0.48469700    0.04312500
 C                 -1.31441000    2.68747300   -1.13091400
 C                 -2.64593000    3.10570300   -1.34068300
 C                 -0.63942100    3.18901200   -0.00054600
 C                 -3.29138800    3.93148200   -0.42379600
 H                 -3.16717000    2.76414900   -2.23132800
 C                 -1.27172600    4.05452600    0.89207100
 H                  0.39380200    2.90836000    0.15303200
 C                 -2.60600400    4.41643600    0.69719600
 H                 -4.32703700    4.21620500   -0.59121800
 H                 -0.72323700    4.43822400    1.74933900
 H                 -3.10307800    5.08167800    1.39751500
80
 TS12
 H                  0.10024800   -2.23503100   -0.50903100
 H                  0.11606000   -1.80100200    1.19366900
 H                  0.12639300   -0.03668800    1.48068100
 H                  0.56573800    1.15278200   -2.01983500
 P                 -2.30455200   -0.89361100    0.20191400
 P                  2.43187800   -0.69768200   -0.04668200
 N                 -0.10076100    0.93352200   -1.08544300
 C                 -0.33735400    2.10143500   -1.63841300
 C                 -3.03295300   -0.12908400    1.75727400
 H                 -4.10783000   -0.34337500    1.74741300
 C                 -2.42041000   -0.76052000    3.01662000
 H                 -2.55238500   -1.84594400    3.05501200
 H                 -2.89266700   -0.33797400    3.91149900
 H                 -1.34763100   -0.55504600    3.06765800
 C                 -2.83664100    1.39179000    1.77429500
 H                 -3.35688500    1.89597900    0.95482000
 H                 -1.77597000    1.64498900    1.70283400
 H                 -3.22185600    1.80854900    2.71259800
 C                 -2.86433700   -2.69302500    0.31783000
 H                 -2.14139200   -3.08360900    1.04411500
 C                 -4.27982000   -2.94957700    0.85728900
 H                 -4.44304500   -2.52566700    1.85122400
 H                 -4.44849500   -4.03054300    0.93670000
 H                 -5.04978000   -2.55043300    0.19163300
 C                 -2.64830600   -3.46063100   -0.99544200
 H                 -1.68304100   -3.22876200   -1.45241800
 H                 -3.43809600   -3.24103000   -1.72043000
 H                 -2.67771600   -4.53934900   -0.80208700
 C                 -3.24217500   -0.02218900   -1.17785400
 H                 -2.88376400    1.00528800   -1.04635600
 C                 -2.78540400   -0.46235500   -2.57838100
 H                 -1.69727600   -0.53174200   -2.64646100
 H                 -3.11964300    0.27272500   -3.31960700
 H                 -3.21094100   -1.42905900   -2.85990200
 C                 -4.77341000   -0.00513400   -1.08164900
 H                 -5.13754200    0.31396900   -0.10093800
 H                 -5.20281200   -0.98798100   -1.29909900
 H                 -5.18034800    0.69434400   -1.82225100
 C                  3.15473800   -1.30465500   -1.67897800
 H                  4.23672600   -1.13740700   -1.63977000
 C                  2.90436600   -2.80138300   -1.90637800
 H                  3.42878500   -3.42892300   -1.18027900
 H                  3.26073900   -3.08991000   -2.90247500
 H                  1.83643900   -3.03595900   -1.84897400
 C                  2.57918700   -0.48632900   -2.84525800
 H                  2.72645300    0.59187200   -2.72020400
 H                  1.50646000   -0.67615300   -2.95990500
 H                  3.06686100   -0.77200400   -3.78444500
 C                  3.18634300    1.02675100    0.13651900
 H                  2.49714200    1.62768700   -0.47013600
 C                  4.60549600    1.25132500   -0.40659100
 H                  4.68779900    1.04078800   -1.47607100
 H                  5.34941600    0.64254000    0.11428900
 H                  4.88628500    2.30200000   -0.26353900
 C                  3.07623800    1.53410000    1.58287200
 H                  2.11357700    1.28233400    2.03560000
 H                  3.18843400    2.62368900    1.60683700
 H                  3.86690400    1.11033400    2.20976700
 C                  3.21737300   -1.86064300    1.20997400
 H                  2.80451600   -2.82153200    0.87880300
 C                  4.75000500   -1.94533300    1.16561200
 H                  5.14136100   -2.12727800    0.16076700
 H                  5.09348100   -2.76903300    1.80287000
 H                  5.21032100   -1.02917600    1.54786100
 C                  2.72892100   -1.65091000    2.65209600
 H                  1.64322200   -1.55172100    2.69919200
 H                  3.17615800   -0.76645300    3.11266900
 H                  3.01814700   -2.51586200    3.26120600
 Os                 0.05803300   -0.66865700   -0.00468800
 C                 -0.34841000    3.32230000   -0.79752100
 C                 -0.80305500    4.52749700   -1.35779300
 C                  0.08423300    3.31060600    0.54030200
 C                 -0.84387900    5.69106400   -0.59160000
 H                 -1.12757700    4.53149400   -2.39462300
 C                  0.05200400    4.47542100    1.30294000
 H                  0.43775100    2.37704000    0.96455200
 C                 -0.41444900    5.66739600    0.73905900
 H                 -1.20630200    6.61716300   -1.02880700
 H                  0.39038000    4.45715900    2.33569000
 H                 -0.43764300    6.57711600    1.33268600
              
        