14
S1
C        0.564294000      0.010510000     -3.385355000
C        0.218437000     -1.162568000     -2.687545000
C        0.900156000      1.180273000     -2.673681000
C        0.207533000     -1.169179000     -1.289816000
C        0.888271000      1.170596000     -1.279620000
C        0.542244000     -0.003171000     -0.587789000
H       -0.040189000     -2.064549000     -3.250134000
H        1.166160000      2.083205000     -3.228196000
H       -0.060283000     -2.078127000     -0.746986000
H        1.147288000      2.074146000     -0.723236000
H        0.534272000     -0.005848000      0.504828000
C        0.565426000     -0.017772000     -4.859448000
O        0.849052000      0.933739000     -5.585928000
H        0.279623000     -1.002037000     -5.303788000

16
S1H2
C        0.747059000     -0.063099000     -3.386051000
C        0.911468000     -1.229739000     -2.620121000
C        0.442397000      1.142898000     -2.732191000
C        0.774102000     -1.193464000     -1.226912000
C        0.303898000      1.183617000     -1.339213000
C        0.468939000      0.014227000     -0.584179000
H        1.154201000     -2.170825000     -3.122130000
H        0.318847000      2.055917000     -3.321853000
H        0.909104000     -2.106311000     -0.641590000
H        0.071479000      2.128429000     -0.841763000
H        0.365224000      0.045041000      0.503166000
C        0.855844000     -0.112682000     -4.887112000
O       -0.461284000     -0.385207000     -5.428990000
H       -0.369445000     -0.419219000     -6.397713000
H        1.229098000      0.852772000     -5.272157000
H        1.559617000     -0.908058000     -5.189772000

15
S1H•
C        0.473673000     -0.027242000     -3.397905000
C        0.489505000     -1.245858000     -2.647105000
C        0.523793000      1.205381000     -2.672184000
C        0.552563000     -1.217447000     -1.256313000
C        0.586402000      1.212461000     -1.284004000
C        0.601444000      0.003508000     -0.558194000
H        0.451366000     -2.199968000     -3.176352000
H        0.512721000      2.147458000     -3.227597000
H        0.563765000     -2.159386000     -0.701156000
H        0.624437000      2.166624000     -0.751925000
H        0.650703000      0.014826000      0.532607000
C        0.411592000     -0.005138000     -4.805083000
O        0.365770000     -1.177476000     -5.501192000
H        0.327442000     -0.980639000     -6.453959000
H        0.399347000      0.924586000     -5.377709000

35
2
Ni       1.103707000      9.971665000      2.664643000
O        0.854684000      9.040508000      1.062657000
C        0.924914000      8.148535000      2.067486000
H       -0.020585000      7.676698000      2.400279000
C        2.136624000      7.329264000      2.294511000
C        3.345980000      7.570976000      1.606471000
H        3.376179000      8.366795000      0.858184000
C        4.484357000      6.807061000      1.878387000
H        5.411985000      7.005253000      1.334461000
C        4.445129000      5.788677000      2.844682000
H        5.338002000      5.196003000      3.057385000
C        3.247184000      5.534559000      3.528938000
H        3.203003000      4.738265000      4.276757000
C        2.103839000      6.291077000      3.251416000
H        1.167231000      6.081575000      3.778205000
N        1.365710000     10.279445000      4.511657000
C        1.500995000      9.328099000      5.471187000
H        1.446979000      8.294075000      5.126035000
C        1.702516000      9.637084000      6.813703000
H        1.801218000      8.828858000      7.540043000
C        1.776119000     10.981723000      7.201988000
H        1.935191000     11.255645000      8.246278000
C        1.647882000     11.970082000      6.223914000
H        1.710302000     13.024841000      6.494582000
C        1.443175000     11.600453000      4.889992000
C        1.304853000     12.545699000      3.771201000
C        1.312761000     13.940851000      3.895613000
H        1.418121000     14.407313000      4.875970000
C        1.181578000     14.729413000      2.750560000
H        1.186376000     15.818090000      2.829617000
C        1.043227000     14.102660000      1.505550000
H        0.940151000     14.680179000      0.585721000
C        1.036794000     12.709298000      1.451080000
H        0.927980000     12.175892000      0.504398000
N        1.163203000     11.936154000      2.552731000

50
I2
Ni      -1.232914000      7.115950000     10.684529000
C       -0.818608000      6.879581000     13.531006000
C       -2.595015000      5.716361000     11.005046000
C       -1.276987000      8.563306000      8.296792000
C        0.099407000      8.732087000      8.781462000
C        1.138544000      9.339079000      8.065744000
H        0.973177000      9.704718000      7.051673000
C       -3.953906000      8.308469000      7.688331000
H       -5.022872000      8.196614000      7.502267000
C       -3.393221000      7.707079000      8.812711000
H       -4.010607000      7.138375000      9.507794000
C       -1.781571000      9.176169000      7.145407000
H       -1.121739000      9.775330000      6.517345000
C        1.501956000      8.364763000     10.616318000
H        1.583100000      7.953294000     11.624365000
C        2.577945000      8.968625000      9.964864000
H        3.541222000      9.047728000     10.470860000
C       -3.132928000      9.040315000      6.824660000
H       -3.539655000      9.515215000      5.930331000
C        2.393972000      9.458760000      8.666460000
H        3.218603000      9.926157000      8.125163000
N        0.288055000      8.245691000     10.041352000
N       -2.074708000      7.797083000      9.115695000
O       -2.018306000      7.163873000     13.798530000
O       -0.320569000      6.776880000     12.342119000
C       -1.856579000      4.493814000     11.444680000
C       -1.022134000      3.834308000     10.515130000
C       -1.933859000      3.982588000     12.754623000
C       -0.270525000      2.718084000     10.890428000
C       -1.179388000      2.864625000     13.130673000
C       -0.339418000      2.230290000     12.205448000
H       -0.962896000      4.214030000      9.490068000
H       -2.586743000      4.468002000     13.482955000
H        0.370776000      2.223544000     10.156191000
H       -1.249575000      2.485066000     14.153638000
H        0.250249000      1.359611000     12.502037000
C        0.150569000      6.617786000     14.651587000
C        1.476917000      6.230355000     14.386893000
C       -0.278245000      6.738237000     15.985197000
C        2.359703000      5.970216000     15.439924000
C        0.605599000      6.480112000     17.038058000
C        1.926376000      6.095115000     16.767710000
H        1.804876000      6.130931000     13.350711000
H       -1.310721000      7.033226000     16.182096000
H        3.387668000      5.667631000     15.226047000
H        0.264842000      6.577398000     18.071619000
H        2.616369000      5.891906000     17.590310000
H       -3.037302000      5.537987000     10.011954000
O       -3.605320000      6.195931000     11.864615000
H       -3.123780000      6.591789000     12.648515000

50
I3
Ni      -1.007193000      7.005046000     10.567778000
C        0.852737000      5.694243000     12.126374000
C       -2.526878000      4.956755000     11.868518000
C       -1.117444000      8.611908000      8.307255000
C        0.025188000      9.103445000      9.075167000
C        0.850984000     10.170315000      8.707751000
H        0.677226000     10.697233000      7.768840000
C       -3.330001000      7.479537000      7.111219000
H       -4.208274000      7.004891000      6.671942000
C       -2.854455000      7.033205000      8.343008000
H       -3.311998000      6.220844000      8.913118000
C       -1.548069000      9.102018000      7.069328000
H       -1.011401000      9.919820000      6.587609000
C        1.216430000      8.804490000     11.072201000
H        1.311732000      8.244529000     12.001015000
C        2.067245000      9.862742000     10.761433000
H        2.858050000     10.133093000     11.462286000
C       -2.667390000      8.529307000      6.463745000
H       -3.017418000      8.897915000      5.497904000
C        1.889371000     10.554082000      9.557307000
H        2.544748000     11.383910000      9.287726000
N        0.217327000      8.416708000     10.246814000
N       -1.773831000      7.586062000      8.929523000
O        1.519200000      5.458444000     11.100620000
O       -2.359477000      5.762826000     10.729746000
O       -0.213648000      6.454993000     12.175394000
C       -1.713330000      3.672214000     11.891698000
C       -1.606882000      2.935243000     13.084566000
C       -1.073336000      3.190330000     10.741940000
C       -0.874211000      1.744387000     13.128624000
C       -0.334123000      1.999708000     10.781597000
C       -0.230833000      1.272374000     11.974407000
H       -2.091057000      3.309725000     13.992117000
H       -1.144656000      3.771216000      9.819354000
H       -0.792757000      1.189530000     14.067122000
H        0.167773000      1.641561000      9.878533000
H        0.350350000      0.347441000     12.007704000
C        1.233793000      5.094571000     13.455368000
C        0.497560000      5.364863000     14.622534000
C        2.322368000      4.208389000     13.517563000
C        0.845105000      4.755923000     15.832487000
C        2.666630000      3.594618000     14.726311000
C        1.927651000      3.866318000     15.886396000
H       -0.354650000      6.043727000     14.567059000
H        2.883169000      3.999816000     12.604129000
H        0.266357000      4.968252000     16.734792000
H        3.509298000      2.899952000     14.764288000
H        2.194254000      3.384763000     16.830465000
H       -3.603121000      4.679900000     11.900668000
H       -2.326387000      5.508126000     12.808103000

50
I4
Ni      -0.079200000      5.955935000     10.317282000
C        2.776080000      5.173976000      9.954944000
C       -1.607808000      4.675367000     10.565258000
C       -1.107455000      8.143584000      8.862302000
C       -0.921880000      8.608941000     10.246534000
C       -1.215398000      9.903841000     10.689631000
H       -1.591304000     10.648608000      9.987752000
C       -1.382327000      7.007072000      6.360621000
H       -1.476944000      6.522173000      5.388274000
C       -0.926059000      6.277875000      7.460127000
H       -0.660106000      5.220718000      7.389622000
C       -1.570662000      8.934515000      7.802568000
H       -1.820810000      9.984042000      7.959510000
C       -0.266615000      7.979369000     12.411074000
H        0.109345000      7.185531000     13.056294000
C       -0.548465000      9.250067000     12.907571000
H       -0.391234000      9.457019000     13.966801000
C       -1.707120000      8.356607000      6.538412000
H       -2.064668000      8.956665000      5.699594000
C       -1.026426000     10.231163000     12.032742000
H       -1.253038000     11.236836000     12.390775000
N       -0.441190000      7.657249000     11.108415000
N       -0.791717000      6.833706000      8.675779000
O        3.746032000      4.899146000      9.210668000
O       -0.624168000      4.134899000      9.892343000
O        1.827329000      5.988609000      9.614442000
C       -1.882393000      4.363482000     11.985956000
C       -3.051769000      4.872253000     12.582275000
C       -0.999891000      3.578210000     12.755538000
C       -3.334075000      4.606329000     13.926534000
C       -1.286782000      3.310402000     14.094723000
C       -2.453038000      3.823960000     14.686170000
H       -3.736749000      5.480199000     11.983512000
H       -0.086522000      3.193551000     12.295312000
H       -4.242770000      5.007101000     14.382157000
H       -0.596292000      2.702666000     14.684862000
H       -2.672785000      3.614043000     15.735613000
C        2.719291000      4.534197000     11.326586000
C        2.546807000      5.319972000     12.483391000
C        2.847160000      3.142718000     11.457650000
C        2.497088000      4.719077000     13.747210000
C        2.765596000      2.540016000     12.719784000
C        2.591641000      3.326165000     13.867069000
H        2.475880000      6.406517000     12.390995000
H        2.991786000      2.530657000     10.563996000
H        2.376164000      5.339956000     14.638309000
H        2.838241000      1.453104000     12.807387000
H        2.531920000      2.854918000     14.850906000
H       -2.466467000      5.090504000     10.000702000
H        0.445497000      5.497799000     11.565476000

49
SI1
Ni      10.645788000      7.332223000     -0.941454000
N       11.096568000      8.760983000      0.192768000
C        9.809039000      4.961893000     -0.005610000
C       11.653971000      9.849855000     -0.426227000
C       12.023181000     10.987702000      0.298706000
H       12.465718000     11.841886000     -0.215170000
C       11.815782000     11.012184000      1.678879000
H       12.097936000     11.890669000      2.261670000
C       11.239775000      9.896128000      2.300640000
C       10.893260000      8.789492000      1.528671000
H       10.444146000      7.885702000      1.944560000
N       11.328602000      8.448527000     -2.293197000
O        9.958416000      6.311479000      0.417012000
C       11.794819000      9.665698000     -1.869420000
C       12.334911000     10.590396000     -2.769550000
H       12.698815000     11.553657000     -2.409854000
C       12.401589000     10.261000000     -4.124471000
H       12.819354000     10.968912000     -4.842369000
C       11.926388000      9.011732000     -4.546089000
H       11.961948000      8.715980000     -5.595523000
C       11.396434000      8.131932000     -3.604960000
H       11.003712000      7.145738000     -3.860129000
H       11.058664000      9.876304000      3.376083000
O       10.248865000      5.969269000     -2.104353000
C        9.388366000      5.006853000     -1.505484000
C        7.912154000      5.309695000     -1.702093000
C        6.992759000      4.249069000     -1.787258000
C        7.424597000      6.625049000     -1.760316000
C        5.619632000      4.493362000     -1.906000000
C        6.050613000      6.876169000     -1.873784000
C        5.141885000      5.811190000     -1.943984000
H        7.361069000      3.219037000     -1.752046000
H        8.134974000      7.455882000     -1.716461000
H        4.921006000      3.655022000     -1.972815000
H        5.688591000      7.907455000     -1.911605000
H        4.070590000      6.005982000     -2.037838000
H        9.591889000      4.016893000     -1.960413000
H       10.791796000      4.442129000      0.005277000
C        8.862888000      4.197810000      0.892795000
C        7.809208000      4.846477000      1.557619000
C        8.993829000      2.805146000      1.027201000
C        6.899060000      4.116697000      2.332310000
C        8.080066000      2.070923000      1.793242000
C        7.027488000      2.725556000      2.449005000
H        7.711216000      5.929000000      1.454973000
H        9.818939000      2.293455000      0.521962000
H        6.083782000      4.634397000      2.844562000
H        8.193469000      0.987716000      1.885446000
H        6.316259000      2.155586000      3.052090000

49
TSI1-2
Ni      -1.545402000      6.365979000     10.740245000
C        0.170482000      4.047888000      9.509616000
C       -2.406903000      4.930677000     11.928817000
C       -1.087886000      9.157699000     10.443316000
C       -2.420508000      9.009620000     11.034556000
C       -3.291713000     10.078917000     11.277264000
H       -2.970005000     11.097184000     11.053781000
C        1.415525000      9.154326000      9.290219000
H        2.398050000      9.111388000      8.816592000
C        0.654245000      7.993873000      9.411585000
H        1.011685000      7.025247000      9.055519000
C       -0.373111000     10.361784000     10.364456000
H       -0.797564000     11.282053000     10.769210000
C       -4.043996000      7.478982000     11.746616000
H       -4.315547000      6.430338000     11.884301000
C       -4.954351000      8.501507000     11.995255000
H       -5.952112000      8.249912000     12.359149000
C        0.894296000     10.363071000      9.778671000
H        1.469705000     11.288206000      9.710389000
C       -4.572094000      9.832700000     11.774427000
H       -5.262712000     10.656218000     11.963909000
N       -2.778800000      7.703717000     11.295200000
N       -0.575982000      7.979435000      9.974894000
O       -0.379061000      3.192190000      8.772682000
O       -3.335211000      4.334650000     11.220331000
O       -0.350094000      5.176192000      9.845569000
C       -1.253182000      4.153000000     12.491629000
C       -0.383492000      4.762678000     13.421620000
C       -1.038680000      2.799171000     12.168682000
C        0.674739000      4.052876000     13.993335000
C        0.021788000      2.085273000     12.740652000
C        0.885515000      2.705499000     13.653146000
H       -0.550249000      5.811550000     13.691574000
H       -1.719250000      2.316378000     11.463584000
H        1.339441000      4.546227000     14.708142000
H        0.175511000      1.035569000     12.473748000
H        1.714366000      2.147778000     14.096414000
C        1.579603000      3.804734000     10.012143000
C        2.250228000      2.611844000      9.689903000
C        2.233657000      4.759683000     10.808667000
C        3.547064000      2.375260000     10.158026000
C        3.533242000      4.529583000     11.273224000
C        4.193005000      3.335348000     10.951312000
H        1.736004000      1.871597000      9.072961000
H        1.704492000      5.678105000     11.066624000
H        4.056867000      1.441828000      9.905718000
H        4.030923000      5.278931000     11.894298000
H        5.206502000      3.152043000     11.317229000
H       -2.750041000      5.654851000     12.713959000

50
TS2-I2
Ni      -1.201535000      6.963003000     10.717169000
C       -0.822034000      6.670421000     13.613558000
C       -2.750834000      5.688950000     11.006386000
C       -1.321228000      8.455633000      8.419128000
C        0.131142000      8.380901000      8.695895000
C        1.140051000      8.844421000      7.839551000
H        0.920239000      9.288429000      6.868458000
C       -4.044749000      8.676154000      8.142383000
H       -5.131931000      8.756324000      8.099768000
C       -3.464093000      8.013758000      9.219897000
H       -4.070649000      7.594894000     10.025013000
C       -1.836904000      9.135088000      7.310722000
H       -1.166142000      9.597463000      6.586293000
C        1.694695000      7.759954000     10.343886000
H        1.825068000      7.335049000     11.341191000
C        2.750250000      8.174909000      9.528746000
H        3.785962000      8.078563000      9.859986000
C       -3.222201000      9.234949000      7.155318000
H       -3.644923000      9.750365000      6.291364000
C        2.466787000      8.723326000      8.267900000
H        3.291479000      9.062723000      7.638023000
N        0.422394000      7.871326000      9.912651000
N       -2.120143000      7.863736000      9.361139000
O       -2.099405000      6.773633000     13.783367000
O       -0.258379000      6.569801000     12.481959000
C       -1.876718000      4.501399000     11.270656000
C       -0.958574000      4.144009000     10.258722000
C       -1.893248000      3.810590000     12.495382000
C       -0.025933000      3.128725000     10.501369000
C       -0.960321000      2.791802000     12.724211000
C       -0.016850000      2.458918000     11.737560000
H       -0.989395000      4.652676000      9.290288000
H       -2.623782000      4.090064000     13.257680000
H        0.696068000      2.855425000      9.727361000
H       -0.966719000      2.248670000     13.673339000
H        0.712620000      1.667169000     11.924407000
C        0.030827000      6.672314000     14.836747000
C        1.431988000      6.708368000     14.710780000
C       -0.551482000      6.627884000     16.116364000
C        2.238830000      6.707626000     15.852086000
C        0.258731000      6.621112000     17.255894000
C        1.654131000      6.662091000     17.126251000
H        1.878170000      6.741164000     13.714795000
H       -1.638639000      6.597427000     16.206408000
H        3.325964000      6.740682000     15.749493000
H       -0.198037000      6.584236000     18.247530000
H        2.286207000      6.657405000     18.017481000
H       -3.239565000      5.594490000     10.017410000
O       -3.559722000      6.173761000     11.977526000
H       -2.807632000      6.542302000     12.852443000

50
TS2-I3
Ni      -0.937796000      7.107320000     10.532468000
C        1.051661000      5.920277000     12.320785000
C       -2.151014000      5.101467000     12.015008000
C       -1.148411000      8.636468000      8.222710000
C       -0.040979000      9.235161000      8.976287000
C        0.695512000     10.353456000      8.572797000
H        0.476720000     10.837307000      7.620338000
C       -3.273971000      7.314154000      7.056868000
H       -4.115752000      6.767037000      6.630419000
C       -2.767879000      6.936408000      8.299374000
H       -3.169685000      6.108162000      8.889595000
C       -1.612206000      9.060273000      6.972431000
H       -1.137827000      9.902489000      6.467600000
C        1.185318000      9.083061000     10.965479000
H        1.347940000      8.550613000     11.900548000
C        1.946003000     10.199084000     10.622912000
H        2.718322000     10.549670000     11.308767000
C       -2.686666000      8.391969000      6.382521000
H       -3.060917000      8.709031000      5.407500000
C        1.705009000     10.842204000      9.403445000
H        2.289735000     11.714112000      9.105553000
N        0.212176000      8.594981000     10.161087000
N       -1.731186000      7.581178000      8.870066000
O        1.883432000      5.991222000     11.409685000
O       -2.226503000      5.770822000     10.798189000
O       -0.157571000      6.520617000     12.230634000
C       -1.641974000      3.703181000     11.995244000
C       -1.806558000      2.842999000     13.108044000
C       -0.841793000      3.246304000     10.925265000
C       -1.178756000      1.592325000     13.154307000
C       -0.222311000      1.991756000     10.968608000
C       -0.379026000      1.158864000     12.083803000
H       -2.410923000      3.181042000     13.955957000
H       -0.701709000      3.900978000     10.061083000
H       -1.303899000      0.949873000     14.031912000
H        0.396993000      1.665546000     10.128099000
H        0.114028000      0.184541000     12.121791000
C        1.280894000      5.094755000     13.545673000
C        0.495280000      5.249232000     14.703801000
C        2.277176000      4.101194000     13.512432000
C        0.703888000      4.417759000     15.809323000
C        2.471511000      3.261397000     14.612064000
C        1.684497000      3.417246000     15.762927000
H       -0.276565000      6.019926000     14.736568000
H        2.876168000      3.983823000     12.607015000
H        0.094002000      4.545084000     16.706643000
H        3.233358000      2.479451000     14.571550000
H        1.838032000      2.761193000     16.623078000
H       -3.046193000      5.244557000     12.648571000
H       -1.147861000      5.759740000     12.504622000

65
TSI2-1
Ni      -1.042902000      7.608327000     11.207503000
C       -0.169007000      6.752681000     13.961544000
C       -2.785003000      6.822244000     11.745867000
C       -0.695172000      9.131167000      8.881563000
C        0.569099000      9.301670000      9.604767000
C        1.601902000     10.161082000      9.209001000
H        1.502160000     10.769666000      8.310685000
C       -3.097148000      8.669842000      7.622942000
H       -4.064749000      8.449376000      7.170638000
C       -2.783379000      8.102261000      8.855465000
H       -3.513002000      7.457852000      9.340491000
C       -0.956152000      9.739059000      7.649388000
H       -0.206176000     10.387624000      7.197445000
C        1.781855000      8.621377000     11.476892000
H        1.810855000      7.991687000     12.365167000
C        2.850215000      9.452006000     11.140610000
H        3.734586000      9.477113000     11.778647000
C       -2.170885000      9.512441000      7.006308000
H       -2.387640000      9.983877000      6.046421000
C        2.757467000     10.237476000      9.986833000
H        3.571802000     10.904018000      9.697159000
N        0.661344000      8.544400000     10.730832000
N       -1.611596000      8.310575000      9.497208000
O       -1.207125000      7.177961000     14.647708000
O       -0.109577000      6.764742000     12.704877000
C       -2.535331000      5.349480000     11.591255000
C       -2.343128000      4.777038000     10.314440000
C       -2.461536000      4.509938000     12.719551000
C       -2.073534000      3.413493000     10.175850000
C       -2.186648000      3.144219000     12.579197000
C       -1.987042000      2.589048000     11.308931000
H       -2.397019000      5.405487000      9.422164000
H       -2.630016000      4.927438000     13.714543000
H       -1.927996000      2.990582000      9.178665000
H       -2.133213000      2.510360000     13.468120000
H       -1.770861000      1.523789000     11.199870000
C        0.970947000      6.238497000     14.751172000
C        2.086909000      5.697758000     14.083663000
C        0.947604000      6.284094000     16.158303000
C        3.169475000      5.210808000     14.818341000
C        2.037060000      5.800780000     16.886938000
C        3.147389000      5.264344000     16.219698000
H        2.090796000      5.655708000     12.993037000
H        0.079547000      6.700117000     16.671495000
H        4.032220000      4.787758000     14.299489000
H        2.020484000      5.840673000     17.978155000
H        3.996579000      4.885172000     16.792928000
H       -3.554430000      7.150387000     11.025934000
O       -3.167051000      7.210065000     13.045937000
H       -2.002693000      7.322476000     13.994505000
C       -2.339345000     11.331827000     10.737612000
C       -3.350383000     11.586645000      9.795225000
C       -1.132804000     12.048945000     10.651934000
C       -3.160500000     12.538450000      8.787714000
C       -0.933558000     12.990391000      9.636915000
C       -1.948451000     13.237824000      8.701638000
H       -4.278455000     11.015099000      9.854670000
H       -0.346732000     11.837479000     11.380037000
H       -3.952314000     12.726314000      8.057949000
H        0.016039000     13.527543000      9.569201000
H       -1.794250000     13.971132000      7.905943000
C       -2.508548000     10.247745000     11.789946000
O       -1.609886000     10.129805000     12.673034000
O       -3.537487000      9.492035000     11.678482000
H       -3.145809000      7.939604000     12.324699000

65
TSI3-1
Ni      -1.962164000      7.129084000      9.954029000
C       -0.075969000      6.511014000     11.890752000
C       -3.063779000      4.865723000     11.547174000
C       -1.674626000      7.733412000      7.272501000
C       -0.886099000      8.722348000      7.992167000
C       -0.326888000      9.893188000      7.468025000
H       -0.428478000     10.106876000      6.402518000
C       -3.252012000      5.746497000      6.200611000
H       -3.878192000      4.939620000      5.817870000
C       -3.058330000      5.863143000      7.576697000
H       -3.546871000      5.204505000      8.296013000
C       -1.871202000      7.694858000      5.888534000
H       -1.407204000      8.448613000      5.250676000
C       -0.151077000      9.322364000     10.150096000
H       -0.147908000      9.069791000     11.208976000
C        0.432240000     10.491781000      9.669979000
H        0.903092000     11.176182000     10.378062000
C       -2.657291000      6.679385000      5.342063000
H       -2.811708000      6.623020000      4.262893000
C        0.341390000     10.784741000      8.307119000
H        0.763648000     11.705986000      7.901807000
N       -0.787074000      8.448952000      9.338394000
N       -2.275317000      6.825528000      8.107694000
O        0.663210000      6.067996000     10.994060000
O       -3.251544000      5.725351000     10.412247000
O       -1.204643000      7.155145000     11.701778000
C       -1.981720000      3.835072000     11.342016000
C       -1.311113000      3.324134000     12.466967000
C       -1.656532000      3.334980000     10.071967000
C       -0.335560000      2.330798000     12.326826000
C       -0.669804000      2.350993000      9.927925000
C       -0.007288000      1.844171000     11.053804000
H       -1.549191000      3.718550000     13.458799000
H       -2.168678000      3.726730000      9.191572000
H        0.176240000      1.943603000     13.211590000
H       -0.419244000      1.977817000      8.931555000
H        0.761375000      1.075746000     10.940483000
C        0.280745000      6.348832000     13.346777000
C       -0.631284000      6.680300000     14.365064000
C        1.540778000      5.828793000     13.689465000
C       -0.291883000      6.477909000     15.707427000
C        1.881179000      5.631524000     15.031492000
C        0.963499000      5.951406000     16.043089000
H       -1.607805000      7.085954000     14.094351000
H        2.242059000      5.580457000     12.889991000
H       -1.007663000      6.729591000     16.494043000
H        2.861919000      5.225250000     15.291232000
H        1.227686000      5.791919000     17.091606000
H       -4.034216000      4.358343000     11.709107000
H       -2.847738000      5.457650000     12.452271000
C       -3.498743000      9.945494000     12.004648000
C       -3.140516000     10.663588000     10.847636000
C       -3.201743000     10.482257000     13.270062000
C       -2.479287000     11.891185000     10.954681000
C       -2.508378000     11.695025000     13.375355000
C       -2.137359000     12.396120000     12.217288000
H       -3.368775000     10.243781000      9.865378000
H       -3.488638000      9.924121000     14.165403000
H       -2.198222000     12.437621000     10.050626000
H       -2.246674000     12.088657000     14.361614000
H       -1.564502000     13.324660000     12.291006000
C       -4.102501000      8.568635000     11.891696000
O       -4.740127000      8.040804000     12.816919000
O       -3.819256000      7.988357000     10.743559000
H       -3.803163000      6.774735000     10.703555000

50
TSI2-I3
Ni      -0.980361000      7.006242000     10.532852000
C        0.892894000      5.640051000     12.108773000
C       -2.460711000      4.856688000     11.958562000
C       -1.144761000      8.671229000      8.306294000
C        0.012694000      9.167107000      9.060915000
C        0.818108000     10.248588000      8.688589000
H        0.623167000     10.785326000      7.759406000
C       -3.393329000      7.583207000      7.131131000
H       -4.283772000      7.123793000      6.700143000
C       -2.887046000      7.096142000      8.334760000
H       -3.348916000      6.264617000      8.867605000
C       -1.610653000      9.202605000      7.099258000
H       -1.089654000     10.039564000      6.633143000
C        1.244778000      8.862254000     11.029622000
H        1.366062000      8.288712000     11.947835000
C        2.082125000      9.930788000     10.713662000
H        2.886308000     10.201585000     11.399110000
C       -2.745225000      8.651812000      6.501037000
H       -3.119190000      9.053925000      5.557899000
C        1.869045000     10.634205000      9.522412000
H        2.508539000     11.475299000      9.249178000
N        0.229013000      8.480060000     10.224792000
N       -1.785537000      7.618674000      8.916362000
O        1.612142000      5.456503000     11.104485000
O       -2.308115000      5.649473000     10.721974000
O       -0.187489000      6.368134000     12.134795000
C       -1.707259000      3.600456000     11.969188000
C       -1.624614000      2.841955000     13.161338000
C       -0.982847000      3.151825000     10.841939000
C       -0.865693000      1.671418000     13.216686000
C       -0.205941000      1.987976000     10.907929000
C       -0.148619000      1.235754000     12.088878000
H       -2.148429000      3.194513000     14.054726000
H       -1.022587000      3.739408000      9.922560000
H       -0.822890000      1.098436000     14.146530000
H        0.362945000      1.668614000     10.030382000
H        0.451525000      0.323867000     12.135456000
C        1.233476000      5.009930000     13.435888000
C        0.503964000      5.316913000     14.597554000
C        2.285899000      4.081334000     13.510521000
C        0.829291000      4.715469000     15.816930000
C        2.602205000      3.467051000     14.727418000
C        1.876619000      3.786241000     15.884241000
H       -0.326187000      6.021712000     14.528170000
H        2.842675000      3.843530000     12.601875000
H        0.256696000      4.960304000     16.714965000
H        3.415981000      2.739375000     14.775164000
H        2.125709000      3.310152000     16.835809000
H       -3.439793000      5.349792000     11.318076000
H       -2.413482000      5.470556000     12.894469000

50
TSI2-I4
Ni      -1.093415000      7.288542000     10.631102000
C        0.298266000      7.032059000     13.242378000
C       -2.558539000      5.984733000     11.082756000
C       -1.353224000      8.666062000      8.237007000
C       -0.666659000      9.611405000      9.132911000
C       -0.127413000     10.841149000      8.726371000
H       -0.358446000     11.241611000      7.738924000
C       -2.147402000      6.571483000      6.615342000
H       -2.443744000      5.708865000      6.017048000
C       -1.977558000      6.421375000      7.990452000
H       -2.137887000      5.453981000      8.465986000
C       -1.506321000      8.870800000      6.859332000
H       -1.294245000      9.850366000      6.429981000
C        0.418895000      9.784502000     11.204965000
H        0.597050000      9.317611000     12.174665000
C        0.952354000     11.028209000     10.869333000
H        1.584480000     11.554416000     11.586889000
C       -1.924775000      7.823675000      6.038351000
H       -2.045324000      7.979668000      4.964366000
C        0.683065000     11.560996000      9.605886000
H        1.108812000     12.518840000      9.301078000
N       -0.361182000      9.081075000     10.355152000
N       -1.597320000      7.435556000      8.803504000
O       -0.163451000      8.072537000     13.768597000
O        0.104165000      6.649866000     12.018666000
C       -2.312256000      4.857546000     11.986216000
C       -2.147773000      3.565197000     11.437980000
C       -2.171177000      5.021446000     13.381246000
C       -1.822946000      2.479078000     12.254865000
C       -1.849930000      3.933281000     14.195912000
C       -1.665871000      2.659098000     13.638082000
H       -2.273904000      3.423025000     10.360244000
H       -2.298750000      6.015830000     13.814138000
H       -1.693720000      1.487150000     11.814337000
H       -1.715421000      4.084623000     15.270368000
H       -1.403165000      1.812150000     14.276546000
C        1.139090000      6.083077000     14.065681000
C        1.695894000      4.920227000     13.501134000
C        1.297476000      6.318578000     15.443177000
C        2.395762000      4.009998000     14.299569000
C        1.985810000      5.402554000     16.246051000
C        2.533896000      4.243139000     15.676743000
H        1.561071000      4.732242000     12.433725000
H        0.862956000      7.222539000     15.877374000
H        2.824205000      3.109302000     13.850169000
H        2.091495000      5.590622000     17.318277000
H        3.065248000      3.523032000     16.304103000
H       -3.021178000      5.689404000     10.129355000
O       -3.166901000      7.142357000     11.653579000
H       -2.517876000      7.814212000     11.179645000

50
TSI3-I4
Ni      -1.819022000      6.533511000     10.500589000
C        1.004373000      4.818860000     10.703139000
C       -3.005186000      5.078470000     11.308458000
C       -0.470852000      8.358949000      8.844085000
C       -0.904360000      9.137250000     10.019122000
C       -0.712891000     10.522092000     10.138600000
H       -0.254712000     11.114287000      9.348953000
C        0.137911000      6.839029000      6.657194000
H        0.386340000      6.198055000      5.811509000
C       -0.566273000      6.310763000      7.746038000
H       -0.906775000      5.277367000      7.769614000
C        0.170611000      8.985664000      7.762038000
H        0.506822000     10.016625000      7.827191000
C       -1.963081000      9.042176000     12.110822000
H       -2.434594000      8.403636000     12.858372000
C       -1.813192000     10.414106000     12.287860000
H       -2.180151000     10.895083000     13.194230000
C        0.471103000      8.198411000      6.644196000
H        0.962112000      8.627025000      5.765610000
C       -1.178301000     11.159113000     11.289403000
H       -1.049031000     12.235649000     11.412060000
N       -1.514778000      8.426737000     10.998674000
N       -0.923747000      7.081937000      8.782710000
O        0.718896000      4.147075000      9.659481000
O       -2.619721000      4.885097000     10.035726000
O        0.431407000      5.865317000     11.143335000
C       -2.560780000      4.135721000     12.402286000
C       -3.220393000      4.246631000     13.637976000
C       -1.488404000      3.249385000     12.256136000
C       -2.773395000      3.507677000     14.735679000
C       -1.043328000      2.510150000     13.353872000
C       -1.673621000      2.650453000     14.597185000
H       -4.087345000      4.906547000     13.728516000
H       -0.985618000      3.159828000     11.292037000
H       -3.278095000      3.601745000     15.697506000
H       -0.172426000      1.858387000     13.239865000
H       -1.304073000      2.092790000     15.459165000
C        2.158625000      4.293146000     11.536637000
C        3.185708000      5.161018000     12.040154000
C        2.152649000      2.898232000     11.875138000
C        4.177526000      4.643028000     12.881512000
C        3.101222000      2.382799000     12.759631000
C        4.125065000      3.258414000     13.259670000
H        3.216988000      6.245132000     11.770798000
H        1.408650000      2.198395000     11.428043000
H        4.999173000      5.318711000     13.233320000
H        3.043231000      1.297199000     13.047964000
H        4.876542000      2.867758000     13.946444000
H       -4.070242000      5.350939000     11.469370000
H       -2.458847000      6.124939000     11.753530000

50
TSI4-IH
Ni       0.122460000      5.986283000     10.347858000
C        2.984834000      5.206095000      9.905125000
C       -1.643543000      4.720300000     10.537657000
C       -1.250430000      7.992935000      8.941710000
C       -1.329697000      8.344583000     10.365646000
C       -2.005879000      9.460919000     10.869164000
H       -2.519522000     10.137964000     10.186036000
C       -0.938179000      7.089902000      6.351521000
H       -0.793516000      6.701338000      5.342732000
C       -0.421341000      6.392958000      7.444722000
H        0.139519000      5.463498000      7.331782000
C       -1.788618000      8.745386000      7.890052000
H       -2.319794000      9.676772000      8.087775000
C       -0.710460000      7.697542000     12.537946000
H       -0.195418000      6.966942000     13.159260000
C       -1.361635000      8.797973000     13.089326000
H       -1.349120000      8.936170000     14.171177000
C       -1.630821000      8.284421000      6.581345000
H       -2.043153000      8.855734000      5.747627000
C       -2.021183000      9.696310000     12.244479000
H       -2.543530000     10.564810000     12.648915000
N       -0.681218000      7.468351000     11.202165000
N       -0.575337000      6.834126000      8.705514000
O        4.020063000      5.426428000      9.236760000
O       -0.790030000      3.978906000      9.957333000
O        1.803916000      5.534089000      9.466189000
C       -2.020396000      4.604182000     11.963055000
C       -3.039610000      5.436531000     12.464036000
C       -1.388531000      3.685462000     12.823378000
C       -3.416888000      5.359638000     13.807854000
C       -1.766441000      3.610003000     14.164588000
C       -2.778767000      4.448448000     14.660872000
H       -3.525881000      6.149927000     11.791695000
H       -0.606899000      3.037192000     12.424454000
H       -4.205243000      6.010870000     14.192375000
H       -1.275177000      2.895472000     14.829560000
H       -3.071098000      4.387234000     15.711867000
C        3.116779000      4.508238000     11.237923000
C        4.216357000      4.799744000     12.063340000
C        2.187985000      3.534318000     11.646877000
C        4.369606000      4.151558000     13.294167000
C        2.361383000      2.861790000     12.862567000
C        3.444906000      3.176206000     13.694123000
H        4.944660000      5.545540000     11.736496000
H        1.331906000      3.309932000     11.006726000
H        5.215008000      4.401652000     13.939882000
H        1.643831000      2.094888000     13.165516000
H        3.570737000      2.660232000     14.649112000
H       -2.343568000      5.333382000      9.928111000
H        0.678700000      5.568142000     11.613052000

49
TS2-SI1
Ni      10.707316000      7.428941000     -0.994279000
N       11.422982000      8.687154000      0.224314000
C        9.849393000      4.998312000      0.231200000
C       11.925179000      9.829819000     -0.342383000
C       12.482916000     10.846450000      0.440365000
H       12.878652000     11.745496000     -0.033204000
C       12.525614000     10.693451000      1.826677000
H       12.958740000     11.475224000      2.452994000
C       12.004244000      9.524955000      2.396467000
C       11.462722000      8.544477000      1.568054000
H       11.038348000      7.608336000      1.936210000
N       11.221006000      8.699975000     -2.289230000
O       10.193803000      6.340701000      0.457028000
C       11.805190000      9.838756000     -1.797420000
C       12.222807000     10.868185000     -2.647948000
H       12.683213000     11.765304000     -2.232582000
C       12.042389000     10.730693000     -4.024561000
H       12.361953000     11.523164000     -4.703402000
C       11.446374000      9.562769000     -4.517087000
H       11.286132000      9.413663000     -5.585614000
C       11.048837000      8.570262000     -3.624182000
H       10.578856000      7.638449000     -3.941066000
H       12.014290000      9.365651000      3.475527000
O       10.038105000      6.320481000     -2.360350000
C        9.515543000      5.110054000     -1.658650000
C        8.047175000      4.978597000     -1.850913000
C        7.437278000      3.706648000     -1.880377000
C        7.218053000      6.115948000     -1.924774000
C        6.047921000      3.575859000     -1.966794000
C        5.826816000      5.986656000     -2.013392000
C        5.232955000      4.717056000     -2.030867000
H        8.065861000      2.812785000     -1.829836000
H        7.683913000      7.103723000     -1.914221000
H        5.596880000      2.580075000     -1.989694000
H        5.201570000      6.882239000     -2.066811000
H        4.147165000      4.615616000     -2.101988000
H       10.053827000      4.223071000     -2.031037000
H       10.707095000      4.302399000      0.265787000
C        8.684549000      4.495900000      0.992701000
C        7.647688000      5.358873000      1.396820000
C        8.573398000      3.120875000      1.276627000
C        6.520780000      4.854256000      2.053826000
C        7.444622000      2.615157000      1.929456000
C        6.411438000      3.480796000      2.318181000
H        7.739648000      6.425428000      1.183577000
H        9.380399000      2.446328000      0.974550000
H        5.720353000      5.533434000      2.359149000
H        7.370499000      1.545177000      2.140118000
H        5.529321000      3.088270000      2.830032000


