47
WCl6-DADMe triplet
N        4.328132000     -1.009876000      1.456514000
C        4.459697000      0.133443000      1.965482000
H        5.133332000      0.261332000      2.822287000
C        3.725686000      1.322673000      1.438128000
H        3.960716000      2.283545000      1.917881000
N        2.915871000      1.159122000      0.479597000
C        3.675617000     -1.641280000      0.491970000
C        2.374190000     -3.062752000     -1.490495000
C        4.334883000     -1.828277000     -0.783211000
C        2.377567000     -2.214465000      0.778552000
C        1.751257000     -2.900557000     -0.240555000
C        3.652425000     -2.534074000     -1.749933000
H        0.751472000     -3.308687000     -0.072294000
H        4.110235000     -2.681337000     -2.731020000
H        1.854264000     -3.613549000     -2.278382000
C        2.137260000      2.193047000     -0.074635000
C        0.542190000      4.093012000     -1.340621000
C        1.994508000      2.160310000     -1.480253000
C        1.463827000      3.156998000      0.709378000
C        0.662857000      4.091824000      0.044294000
C        1.209250000      3.132343000     -2.097422000
H        0.114499000      4.829246000      0.637883000
H        1.105425000      3.121849000     -3.186334000
H       -0.089554000      4.837038000     -1.833206000
W       -2.162422000     -0.292818000      0.015033000
Cl      -3.880074000     -0.092522000      1.564520000
Cl      -1.767946000     -2.509614000      0.783139000
Cl      -2.541531000      1.895765000     -0.749679000
Cl      -0.424783000     -0.523951000     -1.521138000
Cl      -0.659862000      0.538021000      1.635415000
Cl      -3.662459000     -1.130743000     -1.586361000
C        1.767666000     -2.025268000      2.129920000
H        2.401775000     -2.472259000      2.911823000
H        1.656967000     -0.952716000      2.355283000
H        0.767795000     -2.475936000      2.166418000
C        5.687916000     -1.230894000     -1.006879000
H        5.648864000     -0.133823000     -0.905348000
H        6.410692000     -1.600485000     -0.263017000
H        6.059398000     -1.471391000     -2.010847000
C        2.691623000      1.102746000     -2.291314000
H        3.787299000      1.182805000     -2.206772000
H        2.410149000      0.098783000     -1.938856000
H        2.424654000      1.187730000     -3.353764000
C        1.517852000      3.197104000      2.216485000
H        1.571581000      2.191012000      2.658616000
H        2.383017000      3.772748000      2.582627000
H        0.614129000      3.684080000      2.608179000
80
[XylNCHCHN(Xyl)CH(NCyl)CHNXyl]+
C       -1.589819000     -0.233259000      0.469663000
H       -2.542520000     -0.623856000      0.851120000
C       -0.453728000     -0.774066000      1.337834000
H       -0.583973000     -0.559472000      2.414493000
N       -1.476485000      1.186482000      0.439023000
N        0.570336000     -1.327978000      0.860451000
C        1.669593000     -1.659035000      1.700775000
C        3.894142000     -2.355925000      3.220799000
C        2.516473000     -0.640598000      2.180719000
C        1.935536000     -3.017337000      1.948897000
C        3.051747000     -3.345597000      2.721785000
C        3.626180000     -1.018786000      2.944323000
H        3.261826000     -4.399704000      2.926254000
H        4.294819000     -0.239688000      3.322510000
H        4.766918000     -2.627786000      3.820295000
C       -1.963636000      2.038221000      1.337560000
C       -2.760018000      4.127068000      3.073558000
C       -1.530876000      3.413111000      1.117390000
C       -2.854520000      1.764492000      2.458237000
C       -3.211732000      2.818728000      3.285805000
C       -1.930059000      4.413953000      1.984930000
H       -3.881346000      2.618331000      4.126716000
H       -1.589248000      5.438704000      1.814821000
H       -3.067792000      4.924050000      3.755003000
C        2.307736000      0.814799000      1.838173000
H        2.560543000      1.008147000      0.780733000
H        1.275003000      1.156995000      2.001184000
H        2.965269000      1.448216000      2.448588000
C        1.040355000     -4.087286000      1.385832000
H        0.023701000     -4.029398000      1.806298000
H        0.947517000     -3.983790000      0.292718000
H        1.440468000     -5.086651000      1.604019000
C       -3.467289000      0.417058000      2.746805000
H       -4.116655000      0.490875000      3.628603000
H       -4.096452000      0.066461000      1.913547000
H       -2.722908000     -0.362399000      2.966592000
C       -0.626725000      3.723984000     -0.038677000
H        0.358820000      3.248430000      0.096000000
H       -1.041755000      3.338587000     -0.982290000
H       -0.473609000      4.807606000     -0.131462000
C       -0.528794000     -0.601162000     -1.723725000
H       -0.604417000     -1.077408000     -2.709329000
C        0.703361000      0.165193000     -1.481147000
H        0.744078000      0.858301000     -0.631416000
N       -1.532594000     -0.747200000     -0.929471000
N        1.638828000     -0.024900000     -2.316521000
C        2.859820000      0.673417000     -2.132433000
C        5.289753000      1.970038000     -1.805328000
C        3.970779000     -0.064893000     -1.687075000
C        2.946440000      2.040373000     -2.450207000
C        4.182889000      2.670682000     -2.277340000
C        5.181045000      0.611447000     -1.516913000
H        4.273784000      3.732379000     -2.525934000
H        6.053346000      0.054868000     -1.161104000
H        6.246419000      2.482516000     -1.674295000
C       -2.750175000     -1.367319000     -1.439327000
C       -5.074674000     -2.480565000     -2.397590000
C       -3.571171000     -0.579688000     -2.261638000
C       -3.051753000     -2.685593000     -1.073533000
C       -4.235552000     -3.230328000     -1.578374000
C       -4.746976000     -1.169877000     -2.733130000
H       -4.494438000     -4.261560000     -1.323344000
H       -5.411914000     -0.585354000     -3.374599000
H       -5.996892000     -2.924420000     -2.781291000
C        3.838791000     -1.534832000     -1.388552000
H        3.261717000     -1.708157000     -0.464778000
H        3.308144000     -2.055491000     -2.200982000
H        4.826476000     -1.998216000     -1.258474000
C        1.759318000      2.793901000     -2.995571000
H        0.993977000      2.974722000     -2.224645000
H        2.070346000      3.772077000     -3.386855000
H        1.271479000      2.235940000     -3.810048000
C       -2.152216000     -3.485683000     -0.172161000
H       -1.089987000     -3.307937000     -0.388702000
H       -2.321990000     -3.229869000      0.887809000
H       -2.351241000     -4.559934000     -0.282474000
C       -3.209435000      0.833303000     -2.643651000
H       -4.090857000      1.359774000     -3.032106000
H       -2.811956000      1.403867000     -1.790711000
H       -2.444169000      0.847803000     -3.437106000
80
[XylNCHCHN(Xyl)CH(NCyl)CHNXyl]++
C       -1.593654000     -0.224901000      0.477056000
H       -2.495610000     -0.667287000      0.919510000
C       -0.399680000     -0.516908000      1.406296000
H       -0.529174000     -0.131826000      2.433891000
N       -1.668833000      1.192000000      0.304510000
N        0.626404000     -1.106842000      0.993958000
C        1.771561000     -1.287351000      1.821917000
C        4.084954000     -1.721654000      3.300884000
C        2.575586000     -0.183450000      2.168672000
C        2.121640000     -2.601686000      2.179669000
C        3.280904000     -2.796543000      2.933192000
C        3.733706000     -0.432729000      2.913368000
H        3.557149000     -3.814136000      3.224301000
H        4.373144000      0.411186000      3.188165000
H        4.994416000     -1.889819000      3.883260000
C       -2.231734000      2.059962000      1.059529000
C       -3.161375000      4.239726000      2.550215000
C       -1.960814000      3.473285000      0.624083000
C       -3.081228000      1.827447000      2.274178000
C       -3.493999000      2.928056000      2.968913000
C       -2.424786000      4.512583000      1.393061000
H       -4.112241000      2.805382000      3.860088000
H       -2.220667000      5.546241000      1.109090000
H       -3.515594000      5.078707000      3.157414000
C        2.282986000      1.224766000      1.708984000
H        2.474266000      1.336106000      0.627331000
H        1.249549000      1.544749000      1.905673000
H        2.944209000      1.934046000      2.224277000
C        1.274399000     -3.768383000      1.752135000
H        0.267310000     -3.724786000      2.196043000
H        1.152437000     -3.781685000      0.656921000
H        1.736165000     -4.717177000      2.056150000
C       -3.542017000      0.475443000      2.714930000
H       -4.211235000      0.578378000      3.577011000
H       -4.106099000     -0.028777000      1.913873000
H       -2.711939000     -0.176547000      3.021670000
C       -1.139916000      3.718901000     -0.586706000
H       -0.086248000      3.486102000     -0.354121000
H       -1.439220000      3.066834000     -1.418413000
H       -1.199337000      4.771558000     -0.887178000
C       -0.466156000     -0.773029000     -1.644345000
H       -0.497580000     -1.385176000     -2.554500000
C        0.719908000      0.076625000     -1.489223000
H        0.706104000      0.904623000     -0.767953000
N       -1.482724000     -0.871158000     -0.851246000
N        1.712688000     -0.236774000     -2.214657000
C        2.920113000      0.491522000     -2.081488000
C        5.338788000      1.820092000     -1.802127000
C        4.039908000     -0.220720000     -1.610432000
C        2.996227000      1.846808000     -2.454854000
C        4.228941000      2.490788000     -2.308361000
C        5.241977000      0.473348000     -1.459896000
H        4.315197000      3.539719000     -2.607217000
H        6.118166000     -0.060065000     -1.079573000
H        6.290700000      2.345647000     -1.690181000
C       -2.655797000     -1.625429000     -1.292185000
C       -4.895124000     -2.993747000     -2.111734000
C       -3.489292000     -1.018897000     -2.246321000
C       -2.901949000     -2.886654000     -0.733076000
C       -4.044070000     -3.562817000     -1.169562000
C       -4.620684000     -1.736507000     -2.642905000
H       -4.259682000     -4.553741000     -0.761351000
H       -5.294805000     -1.295715000     -3.381990000
H       -5.784712000     -3.537836000     -2.438827000
C        3.925195000     -1.676995000     -1.247260000
H        3.421224000     -1.807818000     -0.274543000
H        3.331339000     -2.225038000     -1.994461000
H        4.918629000     -2.140110000     -1.172806000
C        1.816583000      2.582112000     -3.042410000
H        1.114836000      2.926201000     -2.267024000
H        2.156400000      3.473441000     -3.587006000
H        1.247780000      1.950317000     -3.741033000
C       -1.990456000     -3.496889000      0.295294000
H       -0.934239000     -3.277055000      0.091517000
H       -2.223002000     -3.124750000      1.307974000
H       -2.113803000     -4.587689000      0.319823000
C       -3.192564000      0.335173000     -2.838584000
H       -4.074028000      0.719433000     -3.367458000
H       -2.911442000      1.072822000     -2.071806000
H       -2.369608000      0.286877000     -3.569947000
85
[WCl5-N(Xyl)C(CHNXyl)N(Xyl)CHCHNXyl]+
C        1.383837000     -0.611495000      0.387051000
C        2.484772000     -0.974407000     -0.551096000
H        2.270402000     -0.743508000     -1.605913000
N        0.249522000     -0.155133000      0.101053000
N        3.560355000     -1.489368000     -0.129203000
C        4.605795000     -1.860776000     -1.005212000
C        6.792562000     -2.554474000     -2.591417000
C        4.389076000     -2.582987000     -2.200626000
C        5.911950000     -1.532353000     -0.577934000
C        6.990959000     -1.870362000     -1.394790000
C        5.506354000     -2.918377000     -2.973948000
H        8.003125000     -1.602626000     -1.077749000
H        5.354577000     -3.486060000     -3.896776000
H        7.646522000     -2.823587000     -3.218710000
C       -0.142986000      0.097372000     -1.239158000
C       -0.980594000      0.596510000     -3.835171000
C       -0.121705000      1.419415000     -1.715007000
C       -0.625879000     -0.971714000     -2.015498000
C       -1.034645000     -0.697282000     -3.323267000
C       -0.537796000      1.642544000     -3.030687000
H       -1.414180000     -1.516446000     -3.941418000
H       -0.526045000      2.664591000     -3.421311000
H       -1.306977000      0.793303000     -4.859576000
C        3.029649000     -3.058644000     -2.654714000
H        3.139906000     -3.919638000     -3.327823000
H        2.402051000     -3.377162000     -1.809008000
H        2.474371000     -2.285682000     -3.209820000
C        6.137252000     -0.811459000      0.724557000
H        7.199577000     -0.835243000      1.003048000
H        5.836891000      0.247605000      0.658385000
H        5.547729000     -1.267174000      1.534685000
C       -0.719549000     -2.362398000     -1.442082000
H        0.271253000     -2.838733000     -1.352484000
H       -1.169589000     -2.352169000     -0.435409000
H       -1.333654000     -3.006608000     -2.086166000
C        0.341136000      2.557849000     -0.844160000
H        0.062650000      2.397902000      0.208596000
H        1.436322000      2.679018000     -0.870419000
H       -0.103461000      3.503154000     -1.187461000
C        3.360155000      0.814129000      2.139555000
H        4.135444000      1.076010000      2.874195000
C        2.526603000     -0.339243000      2.513202000
H        2.624974000     -0.707651000      3.541015000
N        3.125816000      1.477672000      1.080985000
N        1.610418000     -0.907101000      1.803308000
C        0.670029000     -1.827708000      2.446120000
C       -1.145250000     -3.501376000      3.657902000
C       -0.366332000     -1.249198000      3.196970000
C        0.835987000     -3.210159000      2.282748000
C       -0.099591000     -4.036643000      2.912720000
C       -1.275460000     -2.123177000      3.798245000
H        0.005403000     -5.120318000      2.813488000
H       -2.102322000     -1.706444000      4.379302000
H       -1.866454000     -4.167589000      4.138177000
C        3.808931000      2.685613000      0.831871000
C        5.114230000      5.063389000      0.204203000
C        3.899113000      3.700608000      1.813784000
C        4.321491000      2.874273000     -0.473006000
C        4.993147000      4.062766000     -0.756824000
C        4.554749000      4.885849000      1.464430000
H        5.415253000      4.208262000     -1.755174000
H        4.616606000      5.688632000      2.204731000
H        5.629714000      5.996296000     -0.038181000
C       -0.511844000      0.241311000      3.362098000
H        0.254170000      0.652115000      4.040362000
H       -0.432100000      0.758956000      2.394930000
H       -1.492349000      0.478149000      3.795964000
C        1.950998000     -3.815131000      1.472203000
H        2.075028000     -4.874654000      1.731004000
H        1.723138000     -3.768221000      0.394342000
H        2.910935000     -3.302700000      1.622146000
C        4.180095000      1.813368000     -1.531133000
H        3.134953000      1.480222000     -1.622542000
H        4.504338000      2.197421000     -2.507521000
H        4.786030000      0.921119000     -1.305817000
C        3.266221000      3.603554000      3.182313000
H        3.942184000      3.141685000      3.918618000
H        3.028505000      4.610246000      3.552264000
H        2.333669000      3.019910000      3.175703000
W       -4.013673000      0.337172000     -0.263267000
Cl      -3.872805000     -1.085186000      1.601189000
Cl      -2.685315000      1.835301000      0.817615000
Cl      -6.140555000      0.825153000      0.247339000
Cl      -4.067456000     -1.487690000     -1.617792000
Cl      -4.103889000      1.727672000     -2.128841000
85
[XylNCHCHN(Xyl)C(Cl)CHNXyl]+ W(NXyl)Cl4
C       -2,216081000      0,734297000     -0,390549000
C       -3,494456000      0,054584000     -0,441401000
H       -4,368590000      0,630041000     -0,123101000
N        1,830437000     -1,292581000      1,049111000
N       -3,520854000     -1,170777000     -0,824393000
C       -4,656619000     -1,952313000     -0,975580000
C       -6,764077000     -3,760515000     -1,286726000
C       -4,415905000     -3,351174000     -0,871740000
C       -5,958664000     -1,462251000     -1,280277000
C       -6,987054000     -2,393676000     -1,434956000
C       -5,484080000     -4,234521000     -1,009622000
H       -7,989008000     -2,033561000     -1,685356000
H       -5,306998000     -5,309135000     -0,911260000
H       -7,593446000     -4,462875000     -1,405964000
C        1,193874000     -0,729040000      2,147920000
C        0,013300000      0,323333000      4,406437000
C        1,693718000      0,485384000      2,663801000
C        0,103306000     -1,417711000      2,719623000
C       -0,471016000     -0,866261000      3,864992000
C        1,075353000      0,996580000      3,805142000
H       -1,311206000     -1,381885000      4,338506000
H        1,444202000      1,932300000      4,234179000
H       -0,448434000      0,736118000      5,307413000
C       -3,034997000     -3,868623000     -0,575539000
H       -2,976331000     -4,949270000     -0,764119000
H       -2,274133000     -3,351340000     -1,177510000
H       -2,773060000     -3,696503000      0,480927000
C       -6,280170000     -0,006078000     -1,505188000
H       -7,233177000      0,085858000     -2,043119000
H       -6,392603000      0,546016000     -0,557662000
H       -5,507367000      0,503653000     -2,101319000
C       -0,408100000     -2,696146000      2,116099000
H       -1,260669000     -3,081276000      2,691249000
H       -0,734885000     -2,537544000      1,075858000
H        0,373156000     -3,472009000      2,098559000
C        2,859341000      1,185739000      2,022182000
H        2,668362000      1,402368000      0,958176000
H        3,069693000      2,132613000      2,536822000
H        3,768107000      0,566654000      2,065834000
C       -1,047329000      2,853338000      0,011578000
H       -1,238294000      3,807603000      0,509014000
C        0,249156000      2,732977000     -0,579082000
H        0,571549000      1,837168000     -1,115550000
N       -2,118628000      2,024809000      0,010616000
N        1,015210000      3,765482000     -0,416806000
C        2,279228000      3,828968000     -0,998233000
C        4,885353000      4,040145000     -1,963775000
C        2,567986000      3,381506000     -2,314331000
C        3,276532000      4,449885000     -0,201319000
C        4,578906000      4,517735000     -0,689992000
C        3,884227000      3,503902000     -2,768398000
H        5,360152000      4,967328000     -0,070471000
H        4,121645000      3,180097000     -3,786020000
H        5,908138000      4,112472000     -2,343262000
C       -3,337679000      2,642100000      0,557795000
C       -5,593197000      3,806612000      1,586945000
C       -3,641456000      2,400585000      1,902317000
C       -4,102125000      3,447672000     -0,294860000
C       -5,250541000      4,024776000      0,254441000
C       -4,796473000      3,007580000      2,402855000
H       -5,880563000      4,656176000     -0,377590000
H       -5,067726000      2,847417000      3,449667000
H       -6,494240000      4,269794000      1,996919000
C        1,517825000      2,871666000     -3,271900000
H        0,545242000      3,364556000     -3,123436000
H        1,836583000      3,059610000     -4,306426000
H        1,359493000      1,786036000     -3,175118000
C        2,927150000      5,003169000      1,153318000
H        3,790572000      5,516426000      1,598168000
H        2,089984000      5,713346000      1,078591000
H        2,603782000      4,210924000      1,845556000
C       -3,713441000      3,682245000     -1,730687000
H       -3,551624000      2,737258000     -2,273031000
H       -4,500157000      4,240689000     -2,253892000
H       -2,782091000      4,266540000     -1,805204000
C       -2,779778000      1,517080000      2,762131000
H       -3,047006000      1,629350000      3,821198000
H       -2,906661000      0,452855000      2,500579000
H       -1,709216000      1,751481000      2,656622000
W        2,690301000     -2,009551000     -0,220523000
Cl       0,951587000     -2,957855000     -1,476049000
Cl       2,668056000     -0,207945000     -1,744890000
Cl       4,865421000     -1,398164000      0,345253000
Cl       3,078836000     -4,108376000      0,714945000
Cl      -0,841589000     -0,137682000     -0,840199000
85
[1]cation + WCl4(NClXyl)
C       -3.303334000      0.460677000     -0.658945000
C       -2.709153000     -0.007291000      0.603148000
H       -2.321343000      0.795894000      1.251224000
N        2.061639000      0.583228000     -0.175379000
N       -2.640942000     -1.243700000      0.869705000
C       -2.059210000     -1.719269000      2.063047000
C       -0.851642000     -2.828287000      4.313067000
C       -1.206362000     -2.835211000      1.916049000
C       -2.351716000     -1.178565000      3.335340000
C       -1.732777000     -1.759966000      4.447210000
C       -0.596379000     -3.363901000      3.053342000
H       -1.958537000     -1.363387000      5.441578000
H        0.083969000     -4.213815000      2.945830000
H       -0.376110000     -3.258281000      5.198659000
C        2.274759000      1.953532000     -0.568509000
C        2.640444000      4.585356000     -1.317353000
C        2.281576000      2.265973000     -1.940442000
C        2.377424000      2.930506000      0.439951000
C        2.573694000      4.252888000      0.033650000
C        2.482733000      3.604049000     -2.291525000
H        2.662896000      5.033112000      0.794816000
H        2.499088000      3.876245000     -3.350741000
H        2.794298000      5.626374000     -1.613648000
C       -0.943361000     -3.415095000      0.553744000
H       -0.395071000     -4.364291000      0.633153000
H       -1.884546000     -3.587483000      0.008848000
H       -0.340599000     -2.728897000     -0.063863000
C       -3.340796000     -0.058649000      3.556108000
H       -3.731811000     -0.101432000      4.581816000
H       -2.886591000      0.936962000      3.426216000
H       -4.198872000     -0.126657000      2.869843000
C        2.259783000      2.591215000      1.901523000
H        2.012603000      3.490637000      2.481137000
H        1.480741000      1.836634000      2.085582000
H        3.206990000      2.186291000      2.289447000
C        2.062618000      1.229663000     -3.010506000
H        1.416215000      0.407669000     -2.670711000
H        1.600188000      1.690499000     -3.894124000
H        3.019421000      0.784677000     -3.324345000
C       -4.099444000      1.868252000     -2.176573000
H       -4.406231000      2.827544000     -2.586796000
C       -4.136917000      0.614071000     -2.702222000
H       -4.478865000      0.253059000     -3.669729000
N       -3.576694000      1.752656000     -0.909356000
N       -3.638014000     -0.248328000     -1.749376000
C       -3.497987000     -1.672793000     -1.971758000
C       -3.279542000     -4.362975000     -2.494219000
C       -2.388495000     -2.115899000     -2.702985000
C       -4.502308000     -2.522500000     -1.492107000
C       -4.368658000     -3.885230000     -1.768282000
C       -2.299735000     -3.488172000     -2.955270000
H       -5.133832000     -4.578477000     -1.408204000
H       -1.445156000     -3.869884000     -3.520587000
H       -3.192615000     -5.432746000     -2.701701000
C       -3.384201000      2.837833000      0.026392000
C       -3.005689000      4.860126000      1.849187000
C       -2.227392000      3.622137000     -0.088459000
C       -4.370286000      3.042320000      1.003366000
C       -4.154151000      4.074747000      1.919268000
C       -2.055802000      4.639485000      0.855460000
H       -4.901231000      4.263052000      2.695014000
H       -1.159383000      5.263929000      0.804401000
H       -2.851504000      5.659502000      2.578649000
C       -1.324843000     -1.164930000     -3.185043000
H       -0.865466000     -0.621824000     -2.343968000
H       -0.525651000     -1.711656000     -3.703356000
H       -1.728996000     -0.413928000     -3.882075000
C       -5.652225000     -1.996267000     -0.678611000
H       -6.425677000     -2.765487000     -0.553705000
H       -5.302344000     -1.702410000      0.325053000
H       -6.118330000     -1.113259000     -1.142596000
C       -5.608234000      2.186393000      1.067612000
H       -5.380809000      1.169150000      1.426762000
H       -6.340255000      2.619947000      1.761398000
H       -6.087709000      2.085234000      0.081962000
C       -1.222110000      3.407305000     -1.189222000
H       -1.582036000      3.842290000     -2.135762000
H       -0.265623000      3.890093000     -0.942109000
H       -1.023690000      2.340882000     -1.371811000
W        3.311116000     -0.796740000      0.096075000
Cl       2.234257000     -1.647541000      1.971412000
Cl       2.219029000     -2.316893000     -1.299137000
Cl       4.821231000     -0.393491000     -1.649488000
Cl       4.858105000      0.246137000      1.503939000
Cl       0.360686000      0.242188000      0.024281000
53
3a-cation
C        0.604843000     -0.510000000     -1.340318000
H        1.120333000     -0.826515000     -2.253162000
C       -0.867829000     -0.474134000     -1.263589000
H       -1.427903000     -0.794020000     -2.151736000
N        1.300684000     -0.164809000     -0.319291000
N       -1.364357000     -0.028302000     -0.182957000
C        2.737149000     -0.082643000     -0.249199000
C        5.474188000      0.043987000     -0.065092000
C        3.407080000      0.858863000     -1.044690000
C        3.381227000     -0.949300000      0.650220000
C        4.772549000     -0.868043000      0.721518000
C        4.800562000      0.898552000     -0.930974000
H        5.321178000     -1.525460000      1.398562000
H        5.359824000      1.620569000     -1.532341000
H        6.563890000      0.092303000      0.005364000
C       -2.739468000      0.083880000      0.078790000
C       -5.416500000      0.488758000      0.733532000
C       -3.689998000     -0.901616000     -0.276520000
C       -3.116747000      1.246382000      0.796208000
C       -4.463237000      1.441348000      1.091381000
C       -5.025106000     -0.671156000      0.076508000
H       -4.767284000      2.349662000      1.620043000
H       -5.771788000     -1.431730000     -0.172341000
H       -6.469298000      0.646783000      0.982082000
C        2.568779000     -1.916555000      1.486347000
H        1.940667000     -2.523018000      0.811590000
H        1.859822000     -1.335323000      2.103737000
C        3.371295000     -2.839276000      2.392233000
H        2.693340000     -3.496392000      2.955050000
H        3.969287000     -2.273558000      3.122813000
H        4.054855000     -3.479822000      1.814233000
C        2.689532000      1.865009000     -1.918760000
H        1.931546000      1.379388000     -2.553086000
H        3.424296000      2.287523000     -2.619887000
C        2.045511000      2.994945000     -1.113434000
H        1.265458000      2.620509000     -0.430286000
H        1.576139000      3.729755000     -1.783732000
H        2.797275000      3.518377000     -0.503725000
C       -3.363480000     -2.210678000     -0.964501000
H       -2.303924000     -2.475473000     -0.829871000
H       -3.932315000     -3.003366000     -0.453314000
C       -3.732168000     -2.230709000     -2.449540000
H       -3.192510000     -1.462001000     -3.025754000
H       -4.807302000     -2.039223000     -2.587758000
H       -3.503555000     -3.210283000     -2.894995000
C       -2.086302000      2.252101000      1.258146000
H       -2.585970000      3.222777000      1.401288000
H       -1.325130000      2.405811000      0.478310000
C       -1.411790000      1.830822000      2.565027000
H       -0.665786000      2.575625000      2.880870000
H       -0.902867000      0.860392000      2.454073000
H       -2.152753000      1.727814000      3.372878000
H        0.735657000      0.087453000      0.507071000
33
3b-cation
C        0.697094000      1.171141000     -0.000218000
H        1.240941000      2.120118000     -0.000421000
C       -0.787804000      1.147957000      0.000113000
H       -1.298364000      2.120860000      0.000581000
N        1.338285000      0.068625000     -0.000137000
N       -1.337912000      0.010784000     -0.000153000
H        0.724006000     -0.761462000      0.000024000
C       -2.790442000     -0.175623000      0.000031000
C       -3.103625000     -0.996039000     -1.257230000
H       -2.855869000     -0.428134000     -2.167292000
H       -2.529267000     -1.934147000     -1.263346000
H       -4.176023000     -1.240504000     -1.283776000
C       -3.591570000      1.125500000      0.002200000
H       -4.666043000      0.892062000      0.002390000
H       -3.383306000      1.731373000      0.898231000
H       -3.384210000      1.733899000     -0.892318000
C       -3.102908000     -0.999783000      1.254999000
H       -2.528552000     -1.937910000      1.257954000
H       -2.854599000     -0.434632000      2.166620000
H       -4.175289000     -1.244331000      1.281486000
C        2.805089000     -0.176539000     -0.000005000
C        3.561516000      1.144453000     -0.004326000
H        3.344804000      1.744977000      0.892440000
H        4.638424000      0.927139000     -0.004367000
H        3.343507000      1.739730000     -0.904291000
C        3.105531000     -0.992449000     -1.259273000
H        4.177014000     -1.236529000     -1.282002000
H        2.541807000     -1.937797000     -1.268138000
H        2.858324000     -0.423542000     -2.167690000
C        3.106803000     -0.984891000      1.263859000
H        2.543225000     -1.930223000      1.279015000
H        4.178362000     -1.228640000      1.286958000
H        2.860394000     -0.410531000      2.169067000
12
[Mo2Cl10]2-
Mo       1.932403000      0.000006000      0.033416000
Cl       0.032762000      0.000115000     -1.682703000
Mo      -1.931834000      0.000007000     -0.033188000
Cl      -0.033140000      0.000130000      1.682581000
Cl      -1.801118000     -2.336197000      0.082172000
Cl      -1.801380000      2.336230000      0.082086000
Cl       1.800045000     -2.335874000     -0.083108000
Cl       1.800325000      2.335903000     -0.083109000
Cl       3.596442000     -0.000084000     -1.655618000
Cl       3.438857000     -0.000088000      1.788328000
Cl      -3.439056000     -0.000138000     -1.787926000
Cl      -3.595143000     -0.000029000      1.656734000
